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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A01 compound treatment -0.015 0.123 0.16 0.063 0.151 0.15 0.279 0.287601825842697 0.11725356627608 0.2467 0.991 1463 SMP1_000001 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A02 compound treatment 0.111 0.249 0.33 0.188 0.276 0.27 0.154 0.162601825842697 0.0662918043277173 0.3844 0.8907 3414725 SMP1_000002 NC(C1CC(=NO1)Cl)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A03 compound treatment 0.0 0.138 0.18 -0.158 -0.0702 -0.07 0.5 0.508601825842697 0.207353961400786 0.1868 0.6542 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A04 compound treatment -0.222 -0.0843 -0.11 0.2 0.288 0.28 0.0 0.00860182584269665 0.00350691360733426 0.0979 0.3255 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A05 compound treatment 0.1 0.238 0.32 -0.087 8.33E-4 0.0 0.0 0.00860182584269665 0.00350691360733426 0.1859 0.5851 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A06 compound treatment 0.0 0.138 0.18 -0.167 -0.0792 -0.08 -0.1 -0.0913981741573034 -0.037262495951356 0.0405 0.1996 3414705 SMP1_000006 CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A07 compound treatment -0.2 -0.0623 -0.08 -0.091 -0.00317 0.0 -0.091 -0.0823981741573033 -0.0335932490910739 -0.0693 -0.7707 839 SMP1_000007 Nc1nc2n(COCCO)cnc2c(=O)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A08 compound treatment 0.1 0.238 0.32 1.417 1.5 1.22 0.692 0.700601825842697 0.285631227753471 1.0502 0.815 1000141 SMP1_000008 OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A09 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.2373 0.8196 756 SMP1_000009 CCCCCCc1ccc(O)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A10 compound treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 -0.129 -0.4631 907119 SMP1_000010 CC1C2Cc3ccc(O)cc3C1(C)CCN2CC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A11 compound treatment 0.222 0.36 0.48 3.75 3.84 1.63 15.571 15.5796018258427 0.84963669713859 1.7098 0.8995 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A12 compound treatment 0.091 0.229 0.31 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.1982 0.6178 1606 SMP1_000012 NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A13 compound treatment 0.125 0.263 0.35 -0.074 0.0138 0.01 4.2 4.2086018258427 0.691070267724766 0.6095 0.7861 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A14 compound treatment 0.4 0.538 0.72 2.056 2.14 1.39 0.462 0.470601825842697 0.191861585768484 1.3254 0.843 1000229 SMP1_000014 Nc1c(Br)cc(Br)cc1CN[C@H]2CC[C@H](O)CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A15 compound treatment -0.091 0.0467 0.06 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0146 -0.1319 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A16 compound treatment 2.333 2.47 2.03 0.7 0.788 0.76 0.5 0.508601825842697 0.207353961400786 1.7317 0.7952 3074259 SMP1_000016 Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A17 compound treatment 6.778 6.92 2.54 1.167 1.25 1.13 5.444 5.4526018258427 0.730379331668913 2.5379 0.8835 1469 SMP1_000017 CCC1(CCC(=O)NC1=O)c2ccc(N)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A18 compound treatment 0.0 0.138 0.18 0.357 0.445 0.43 0.25 0.258601825842697 0.10543043750406 0.4158 0.8661 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A19 compound treatment -0.222 -0.0843 -0.11 -0.091 -0.00317 0.0 -0.727 -0.718398174157303 -0.292886693884344 -0.2359 -0.7518 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A20 compound treatment -0.111 0.0267 0.04 0.083 0.171 0.17 -0.1 -0.0913981741573034 -0.037262495951356 0.0946 0.5459 2141034 SMP1_000020 NC(CCCNN=CN[C@@H](CC(=O)O)C(=O)O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A21 compound treatment -0.111 0.0267 0.04 0.125 0.213 0.21 -0.111 -0.102398174157303 -0.041747131002812 0.1155 0.5415 3074462 SMP1_000021 NCC(O)c1ccc(O)c(O)c1.OC(C(O)C(=O)O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A22 mock treatment -0.222 -0.0843 -0.11 0.857 0.945 0.91 0.429 0.437601825842697 0.178407680614116 0.5661 0.603 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A23 mock treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 A24 mock treatment -0.154 -0.0163 -0.02 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 -0.0414 -0.7163 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B01 compound treatment 0.125 0.263 0.35 -0.182 -0.0942 -0.09 -0.333 -0.324398174157303 -0.132255220223104 0.0737 0.191 3198851 SMP1_000022 OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn23)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B02 compound treatment 0.048 0.186 0.25 0.364 0.452 0.44 0.0 0.00860182584269665 0.00350691360733426 0.3979 0.7911 2117676 SMP1_000023 COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(=O)C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B03 compound treatment 0.5 0.638 0.85 0.444 0.532 0.51 0.364 0.372601825842697 0.151907564400967 0.8772 0.8707 2141035 SMP1_000024 Cn1cncc1CC(NC(=O)CCN)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B04 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.5 0.508601825842697 0.207353961400786 0.468 0.8289 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B05 compound treatment 0.75 0.888 1.19 0.125 0.213 0.21 0.9 0.908601825842697 0.370431599635547 1.0179 0.8079 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B06 compound treatment 0.1 0.238 0.32 -0.071 0.0168 0.02 0.1 0.108601825842697 0.0442763231660246 0.2184 0.68 899 SMP1_000027 CN1CCc2cccc-3c2[C@H]1Cc4ccc(O)c(O)c43 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B07 compound treatment 0.2 0.338 0.45 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.4515 0.8099 3174242 SMP1_000028 OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B08 compound treatment 1.133 1.27 1.6 0.0 0.0878 0.09 0.333 0.341601825842697 0.139269047437773 1.0515 0.655 3198852 SMP1_000029 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc(=O)[nH]c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B09 compound treatment -0.364 -0.226 -0.3 0.182 0.27 0.26 -0.2 -0.191398174157303 -0.0780319055100464 -0.0689 -0.1691 2060 SMP1_000030 CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B10 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2273 0.8225 1000124 SMP1_000031 CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B11 compound treatment 0.333 0.471 0.63 0.111 0.199 0.19 0.667 0.675601825842697 0.275438875363799 0.6334 0.888 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B12 compound treatment 0.444 0.582 0.78 2.444 2.53 1.46 -0.111 -0.102398174157303 -0.041747131002812 1.2678 0.7662 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B13 compound treatment 0.25 0.388 0.52 -0.273 -0.185 -0.18 0.091 0.0996018258426967 0.0406070763057424 0.2191 0.3985 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B14 compound treatment 0.429 0.567 0.76 0.375 0.463 0.45 0.667 0.675601825842697 0.275438875363799 0.8551 0.9272 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B15 compound treatment 0.667 0.805 1.08 0.111 0.199 0.19 0.563 0.571601825842697 0.233038689422761 0.8667 0.7757 678 SMP1_000036 NCC(CC(=O)O)c1ccc(Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B16 compound treatment 0.125 0.263 0.35 0.111 0.199 0.19 0.1 0.108601825842697 0.0442763231660246 0.3395 0.8425 1950 SMP1_000037 Oc1cc2oc(cc(=O)c2c(O)c1O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B17 compound treatment -0.143 -0.00531 -0.01 -0.222 -0.134 -0.13 0.444 0.452601825842697 0.184523092047919 0.0274 0.1215 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B18 compound treatment 0.9 1.04 1.39 -0.052 0.0358 0.03 -0.1 -0.0913981741573034 -0.037262495951356 0.7994 0.5759 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B19 compound treatment 0.222 0.36 0.48 0.6 0.688 0.67 0.0 0.00860182584269665 0.00350691360733426 0.6641 0.8085 900 SMP1_000040 CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B20 compound treatment 0.8 0.938 1.25 1.0 1.09 1.05 0.6 0.608601825842697 0.248123370959476 1.4751 0.8908 3471542 SMP1_000041 CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B21 compound treatment 0.111 0.249 0.33 0.333 0.421 0.41 0.0 0.00860182584269665 0.00350691360733426 0.4292 0.8162 952 SMP1_000042 CC(C)(S)[C@@H](N)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B22 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.75 0.758601825842697 0.309277485297512 0.2375 0.7393 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B23 mock treatment 1.143 1.28 1.6 0.125 0.213 0.21 0.5 0.508601825842697 0.207353961400786 1.1638 0.7145 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 B24 mock treatment 2.769 2.91 2.12 0.222 0.31 0.3 -0.167 -0.158398174157303 -0.0645780003556786 1.3623 0.6348 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C01 compound treatment 0.375 0.513 0.69 0.556 0.644 0.62 0.333 0.341601825842697 0.139269047437773 0.836 0.8923 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C02 compound treatment -0.125 0.0127 0.02 0.125 0.213 0.21 1.0 1.0086018258427 0.411201009194237 0.3662 0.7956 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C03 compound treatment 0.0 0.138 0.18 0.1 0.188 0.18 -0.182 -0.173398174157303 -0.0706934117894821 0.1705 0.6355 1602 SMP1_000045 COc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C04 compound treatment 1.125 1.26 1.59 0.6 0.688 0.67 0.8 0.808601825842697 0.329662190076857 1.4943 0.8503 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C05 compound treatment 0.125 0.263 0.35 -0.3 -0.212 -0.21 -0.111 -0.102398174157303 -0.041747131002812 0.06 0.1468 1737132 SMP1_000047 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C06 compound treatment -0.3 -0.162 -0.22 -0.545 -0.457 -0.44 -0.3 -0.291398174157303 -0.118801315068737 -0.4494 -0.8863 3176860 SMP1_000048 C[C@H]1CCC/C=C/C2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C07 compound treatment 0.333 0.471 0.63 1.083 1.17 1.09 0.8 0.808601825842697 0.329662190076857 1.1831 0.9092 404 SMP1_000049 CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C08 compound treatment 3.935 4.07 2.3 4.6 4.69 1.7 1.2 1.2086018258427 0.449727774190082 2.5739 0.8872 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C09 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1055735 SMP1_000051 OC(=O)c1cc2ccccc2c(N=Nc3c(O)cc(c4ccccc34)S(=O)(=O)O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C10 compound treatment 1.0 1.14 1.52 -0.167 -0.0792 -0.08 0.75 0.758601825842697 0.309277485297512 1.0123 0.6515 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C11 compound treatment 1.909 2.05 1.91 0.875 0.963 0.93 0.222 0.230601825842697 0.0940150028276267 1.697 0.7967 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C12 compound treatment 0.625 0.763 1.02 -0.455 -0.367 -0.36 -0.091 -0.0823981741573033 -0.0335932490910739 0.364 0.3369 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C13 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 0.077 0.0856018258426967 0.0348993589675258 0.2376 0.8844 2431 SMP1_000055 CCN(CC)CCNC(=O)c1ccc(N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C14 compound treatment 0.444 0.582 0.78 0.125 0.213 0.21 0.625 0.633601825842697 0.258315723349149 0.7171 0.8487 861 SMP1_000056 C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C15 compound treatment 0.143 0.281 0.38 -0.2 -0.112 -0.11 -0.3 -0.291398174157303 -0.118801315068737 0.0853 0.209 1000171 SMP1_000057 C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C16 compound treatment 1.0 1.14 1.52 0.364 0.452 0.44 1.1 1.1086018258427 0.431307688867198 1.3796 0.8411 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C17 compound treatment 0.0 0.138 0.18 0.182 0.27 0.26 0.0 0.00860182584269665 0.00350691360733426 0.2591 0.8108 379 SMP1_000059 O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C18 compound treatment 0.0 0.138 0.18 -0.154 -0.0662 -0.06 0.0 0.00860182584269665 0.00350691360733426 0.0713 0.3658 1733214 SMP1_000060 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C19 compound treatment 0.444 0.582 0.78 3.25 3.34 1.58 1.0 1.0086018258427 0.411201009194237 1.5965 0.8844 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C20 compound treatment 0.083 0.221 0.3 0.933 1.02 0.99 0.0 0.00860182584269665 0.00350691360733426 0.743 0.7203 994 SMP1_000062 N[C@@H](CCONC(=N)N)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C21 compound treatment 0.1 0.238 0.32 -0.067 0.0208 0.02 -0.143 -0.134398174157303 -0.0547933420615929 0.1635 0.506 349 SMP1_000063 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C22 mock treatment 0.091 0.229 0.31 0.222 0.31 0.3 0.5 0.508601825842697 0.207353961400786 0.4694 0.9864 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C23 mock treatment -0.273 -0.135 -0.18 0.111 0.199 0.19 0.3 0.308601825842697 0.125815142283405 0.0794 0.2712 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 C24 mock treatment -0.25 -0.112 -0.15 -0.385 -0.297 -0.29 1.375 1.3836018258427 0.478526655735825 0.0235 0.0406 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D01 compound treatment 1.5 1.64 1.77 1.182 1.27 1.13 1.545 1.5536018258427 0.50302362608002 1.9644 0.91 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D02 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.491 0.5702 1160 SMP1_000065 OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-] 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D03 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.13 -0.121398174157303 -0.0494933188189631 0.0411 0.3929 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D04 compound treatment -0.143 -0.00531 -0.01 -0.214 -0.126 -0.12 0.3 0.308601825842697 0.125815142283405 -0.002 -0.0113 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D05 compound treatment 1.769 1.91 1.87 1.0 1.09 1.05 1.462 1.4706018258427 0.49144777433626 1.9703 0.8956 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D06 compound treatment -0.3 -0.162 -0.22 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0741 -0.3181 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D07 compound treatment -0.733 -0.595 -0.8 -0.357 -0.269 -0.26 0.1 0.108601825842697 0.0442763231660246 -0.5844 -0.6969 1225 SMP1_000070 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D08 compound treatment 0.308 0.446 0.6 0.375 0.463 0.45 0.0 0.00860182584269665 0.00350691360733426 0.6047 0.8112 1268 SMP1_000071 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3cc(C)on3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D09 compound treatment -0.235 -0.0973 -0.13 -0.333 -0.245 -0.24 -0.25 -0.241398174157303 -0.0984166102893915 -0.269 -0.9339 1010377 SMP1_000072 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D10 compound treatment -0.096 0.0417 0.06 -0.471 -0.383 -0.37 -0.6 -0.591398174157303 -0.241109543744808 -0.3212 -0.7203 1999 SMP1_000073 Oc1c(I)cc(Cl)c2cccnc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D11 compound treatment 0.5 0.638 0.85 -0.5 -0.412 -0.4 -0.2 -0.191398174157303 -0.0780319055100464 0.2167 0.2294 359 SMP1_000074 FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D12 compound treatment -0.25 -0.112 -0.15 -0.286 -0.198 -0.19 -0.077 -0.0683981741573033 -0.0278855317528573 -0.2136 -0.8709 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D13 compound treatment 0.25 0.388 0.52 0.111 0.199 0.19 -0.1 -0.0913981741573034 -0.037262495951356 0.3888 0.7018 1001919 SMP1_000076 CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c3ccc(OC)c(=O)cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D14 compound treatment -0.2 -0.0623 -0.08 -0.143 -0.0552 -0.05 -0.273 -0.264398174157303 -0.10779357448789 -0.1412 -0.9647 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D15 compound treatment 0.333 0.471 0.63 0.4 0.488 0.47 0.0 0.00860182584269665 0.00350691360733426 0.638 0.8109 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D16 compound treatment 0.0 0.138 0.18 1.133 1.22 1.11 3.4 3.4086018258427 0.655878434264752 1.1266 0.8643 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D17 compound treatment 1.222 1.36 1.64 2.143 2.23 1.4 1.8 1.8086018258427 0.534670078533928 2.0676 0.9288 450 SMP1_000080 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D18 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.0482 0.4844 2141038 SMP1_000081 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)C23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D19 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.0315 0.3186 2081006 SMP1_000082 COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D20 compound treatment -0.182 -0.0443 -0.06 1.176 1.26 1.13 0.0 0.00860182584269665 0.00350691360733426 0.6195 0.5481 3074156 SMP1_000083 CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)c3ccc(O)cc3)C2=O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D21 compound treatment 2.438 2.58 2.05 2.083 2.17 1.39 0.1 0.108601825842697 0.0442763231660246 2.0144 0.8119 3382 SMP1_000084 Cc1c(CCO)sc[n+]1Cc2cnc(C)nc2N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D22 mock treatment 1.692 1.83 1.84 -0.5 -0.412 -0.4 -0.25 -0.241398174157303 -0.0984166102893915 0.7758 0.4112 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D23 mock treatment -0.077 0.0607 0.08 -0.231 -0.143 -0.14 1.167 1.1756018258427 0.443821658477335 0.223 0.4726 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 D24 mock treatment -0.536 -0.398 -0.53 1.268 1.36 1.16 0.138 0.146601825842697 0.0597686987983269 0.399 0.3115 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E01 compound treatment -0.125 0.0127 0.02 -0.478 -0.39 -0.38 -0.586 -0.577398174157303 -0.235401826406591 -0.3442 -0.7728 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E02 compound treatment 0.6 0.738 0.99 -0.2 -0.112 -0.11 0.083 0.0916018258426967 0.0373455235410472 0.5282 0.532 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E03 compound treatment -0.1 0.0377 0.05 2.3 2.39 1.43 0.556 0.564601825842697 0.230184830753652 0.9899 0.6812 3198955 SMP1_000087 CC1C2C(Cc3ccccc3)NC(=O)C42OC(=O)C=CC(=O)CCCC(C)CC=CC4C(O)C1=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E04 compound treatment 3.429 3.57 2.24 2.444 2.53 1.46 0.167 0.175601825842697 0.0715918275703471 2.1754 0.8143 3414684 SMP1_000088 CC1C2C(Cc3ccccc3)NC(=O)C42OC(=O)C=CC(O)CCCC(C)CC=CC4C(O)C1=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E05 compound treatment 0.5 0.638 0.85 0.1 0.188 0.18 0.1 0.108601825842697 0.0442763231660246 0.6227 0.7135 592 SMP1_000089 Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E06 compound treatment 0.222 0.36 0.48 1.5 1.59 1.24 0.9 0.908601825842697 0.370431599635547 1.2085 0.8743 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E07 compound treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 0.273 0.281601825842697 0.114807401702559 0.0503 0.2765 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E08 compound treatment -0.222 -0.0843 -0.11 -0.25 -0.162 -0.16 -0.5 -0.491398174157303 -0.200340134186117 -0.2714 -0.9749 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E09 compound treatment 0.111 0.249 0.33 0.3 0.388 0.38 0.222 0.230601825842697 0.0940150028276267 0.463 0.9074 832268 SMP1_000093 NC(=N)c1ccc(cc1)c2cc3ccc(cc3[nH]2)C(=N)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E10 compound treatment 0.333 0.471 0.63 0.125 0.213 0.21 0.857 0.865601825842697 0.35290075352531 0.686 0.9143 2080198 SMP1_000094 CC(=O)C1=C(O)C2C3C(Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E11 compound treatment 0.714 0.852 1.14 -0.125 -0.0372 -0.04 0.571 0.579601825842697 0.236300242187456 0.773 0.6644 2141040 SMP1_000095 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cc(Cl)c(Cl)cc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E12 compound treatment 0.778 0.916 1.22 0.143 0.231 0.22 1.167 1.1756018258427 0.443821658477335 1.092 0.8266 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E13 compound treatment 0.125 0.263 0.35 0.526 0.614 0.59 -0.488 -0.479398174157303 -0.195447805039074 0.433 0.6036 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E14 compound treatment 0.0 0.138 0.18 -0.462 -0.374 -0.36 1.25 1.2586018258427 0.458373540044795 0.1617 0.264 2080186 SMP1_000098 CC=CCC=CCCC(=O)C1OC1C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E15 compound treatment -0.308 -0.17 -0.23 0.091 0.179 0.17 0.0 0.00860182584269665 0.00350691360733426 -0.0294 -0.1029 3074733 SMP1_000099 Nc1nc(=O)c2N=C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc2[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E16 compound treatment 0.625 0.763 1.02 -0.167 -0.0792 -0.08 -0.143 -0.134398174157303 -0.0547933420615929 0.5127 0.5008 3472295 SMP1_000100 COc1c(O)cc2C(=O)OC3C(O)C(O)C(CO)OC3c2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E17 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.1051 0.4765 2141041 SMP1_000101 CCCCCCCCCCCCC/C=C/C(O)C(N)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E18 compound treatment 0.125 0.263 0.35 0.091 0.179 0.17 9.667 9.6756018258427 0.80271492077128 0.7662 0.8579 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E19 compound treatment -0.1 0.0377 0.05 -0.083 0.00483 0.0 0.0 0.00860182584269665 0.00350691360733426 0.0338 0.6667 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E20 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 -0.111 -0.102398174157303 -0.041747131002812 0.0804 0.4259 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E21 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 0.369 0.377601825842697 0.153946034878901 0.1883 0.784 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E22 mock treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E23 mock treatment 0.667 0.805 1.08 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.5922 0.5499 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 E24 mock treatment -0.111 0.0267 0.04 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 -0.0082 -0.1277 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F01 compound treatment 0.125 0.263 0.35 0.273 0.361 0.35 -0.182 -0.173398174157303 -0.0706934117894821 0.3636 0.7267 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F02 compound treatment 0.25 0.388 0.52 0.111 0.199 0.19 0.333 0.341601825842697 0.139269047437773 0.4908 0.8608 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F03 compound treatment 0.222 0.36 0.48 -0.2 -0.112 -0.11 0.091 0.0996018258426967 0.0406070763057424 0.2383 0.4819 697 SMP1_000108 Cn1c(=O)n(C)c2ncn(CC(O)CO)c2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F04 compound treatment 0.375 0.513 0.69 0.333 0.421 0.41 0.5 0.508601825842697 0.207353961400786 0.7507 0.9112 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F05 compound treatment 1.375 1.51 1.72 0.125 0.213 0.21 1.75 1.7586018258427 0.528884010387134 1.4147 0.783 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F06 compound treatment -0.3 -0.162 -0.22 -0.25 -0.162 -0.16 -0.2 -0.191398174157303 -0.0780319055100464 -0.261 -0.9355 598 SMP1_000111 Oc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O)c2c43 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F07 compound treatment 0.556 0.694 0.93 0.667 0.755 0.73 0.3 0.308601825842697 0.125815142283405 1.03 0.8674 3198961 SMP1_000112 CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F08 compound treatment 0.867 1.0 1.34 0.3 0.388 0.38 0.778 0.786601825842697 0.320692919973945 1.1774 0.8228 1048 SMP1_000113 CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N3CCNCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F09 compound treatment -0.273 -0.135 -0.18 -0.1 -0.0122 -0.01 -0.111 -0.102398174157303 -0.041747131002812 -0.1353 -0.7276 907310 SMP1_000114 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F10 compound treatment -0.1 0.0377 0.05 0.125 0.213 0.21 0.444 0.452601825842697 0.184523092047919 0.2546 0.9055 1001923 SMP1_000115 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F11 compound treatment 1.625 1.76 1.82 0.0 0.0878 0.09 0.3 0.308601825842697 0.125815142283405 1.1707 0.6421 2141043 SMP1_000116 NC(=C(C#N)C#N)C(=Cc1ccc2[nH]ccc2c1)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F12 compound treatment 0.917 1.05 1.41 17.0 17.1 2.05 2.1 2.1086018258427 0.56583064719889 2.3216 0.9112 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F13 compound treatment 0.625 0.763 1.02 0.556 0.644 0.62 0.1 0.108601825842697 0.0442763231660246 0.9741 0.8146 2965 SMP1_000118 C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F14 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 0.111 0.119601825842697 0.0487609582174805 0.3233 0.8541 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F15 compound treatment 0.111 0.249 0.33 0.273 0.361 0.35 -0.214 -0.205398174157303 -0.083739622848263 0.3453 0.7054 1532 SMP1_000120 OC[C@H]1O[C@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F16 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 -0.083 -0.0743981741573033 -0.0303316963263787 0.4273 0.6181 386 SMP1_000121 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F17 compound treatment 0.25 0.388 0.52 0.625 0.713 0.69 0.8 0.808601825842697 0.329662190076857 0.888 0.9611 3188281 SMP1_000122 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2C[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F18 compound treatment 0.444 0.582 0.78 0.25 0.338 0.33 0.4 0.408601825842697 0.166584551842096 0.734 0.8536 3060043 SMP1_000123 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CCC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F19 compound treatment 0.036 0.174 0.23 0.125 0.213 0.21 -0.1 -0.0913981741573034 -0.037262495951356 0.2315 0.7404 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F20 compound treatment 1.071 1.21 1.56 0.5 0.588 0.57 -0.222 -0.213398174157303 -0.0870011756129582 1.1805 0.7089 757 SMP1_000125 OC(=O)c1cn(C2CC2)c3cc(N4CCNCC4)c(F)cc3c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F21 compound treatment 1.765 1.9 1.87 0.5 0.588 0.57 0.625 0.633601825842697 0.258315723349149 1.5554 0.7902 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F22 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.0581 0.3003 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F23 mock treatment 0.111 0.249 0.33 -0.25 -0.162 -0.16 1.286 1.2946018258427 0.464383901072746 0.3694 0.6236 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 F24 mock treatment 1.6 1.74 1.81 0.333 0.421 0.41 0.588 0.596601825842697 0.243231041812433 1.4193 0.7595 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G01 compound treatment 0.222 0.36 0.48 0.3 0.388 0.38 0.333 0.341601825842697 0.139269047437773 0.5748 0.9186 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G02 compound treatment 0.25 0.388 0.52 0.625 0.713 0.69 0.0 0.00860182584269665 0.00350691360733426 0.6997 0.8107 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G03 compound treatment -0.222 -0.0843 -0.11 0.583 0.671 0.65 0.667 0.675601825842697 0.275438875363799 0.469 0.6564 1188 SMP1_000129 NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G04 compound treatment 4.0 4.14 2.31 0.364 0.452 0.44 2.9 2.9086018258427 0.627569527098816 1.9499 0.8006 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G05 compound treatment -0.25 -0.112 -0.15 0.1 0.188 0.18 -0.048 -0.0393981741573034 -0.0160624029808371 0.0091 0.0383 1202 SMP1_000131 COc1ccc2CN(C)CC[C@]34C=C[C@H](O)C[C@@H]4Oc1c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G06 compound treatment -0.167 -0.0293 -0.04 0.083 0.171 0.17 -0.2 -0.191398174157303 -0.0780319055100464 0.0278 0.1488 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G07 compound treatment -0.25 -0.112 -0.15 -0.5 -0.412 -0.4 -0.265 -0.256398174157303 -0.104532021723195 -0.3774 -0.8597 425 SMP1_000133 Oc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G08 compound treatment -0.111 0.0267 0.04 3.545 3.63 1.61 2.778 2.7866018258427 0.619665850334557 1.3078 0.758 1028 SMP1_000134 Oc1ccc(cc1)C(=C2C=CC(=O)C=C2)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G09 compound treatment -0.333 -0.195 -0.26 -0.125 -0.0372 -0.04 0.5 0.508601825842697 0.207353961400786 -0.0518 -0.1545 962 SMP1_000135 CCC1(C(=O)NCNC1=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G10 compound treatment -0.455 -0.317 -0.42 0.0 0.0878 0.09 0.923 0.931601825842697 0.379808563834046 0.0235 0.0408 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G11 compound treatment -0.437 -0.299 -0.4 -0.444 -0.356 -0.34 3.222 3.2306018258427 0.646478219342852 -0.0569 -0.0681 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G12 compound treatment 38.5 38.6 3.01 -0.333 -0.245 -0.24 -0.098 -0.0893981741573033 -0.0364471077601822 1.5822 0.5232 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G13 compound treatment 1.0 1.14 1.52 0.889 0.977 0.95 1.111 1.1196018258427 0.433412246022565 1.6744 0.9087 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G14 compound treatment 0.875 1.01 1.35 0.778 0.866 0.84 0.778 0.786601825842697 0.320692919973945 1.4508 0.8932 936 SMP1_000140 OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G15 compound treatment -0.5 -0.362 -0.48 0.083 0.171 0.17 0.1 0.108601825842697 0.0442763231660246 -0.1586 -0.3087 2080095 SMP1_000141 CN1C(=O)C23CC4=CC=CC(O)C4N3C(=O)C1(CO)SS2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G16 compound treatment 1.778 1.92 1.87 1.2 1.29 1.14 0.0 0.00860182584269665 0.00350691360733426 1.7393 0.7942 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G17 compound treatment 0.7 0.838 1.12 0.25 0.338 0.33 0.444 0.452601825842697 0.184523092047919 0.9419 0.7975 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G18 compound treatment 1.7 1.84 1.84 0.417 0.505 0.49 0.5 0.508601825842697 0.207353961400786 1.4666 0.7643 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G19 compound treatment 0.091 0.229 0.31 0.077 0.165 0.16 -0.286 -0.277398174157303 -0.11309359773052 0.2033 0.5603 1578 SMP1_000145 CC1=NCCc2c1[nH]c3cc(O)ccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G20 compound treatment 0.778 0.916 1.22 -0.357 -0.269 -0.26 -0.667 -0.658398174157303 -0.26842504814913 0.4013 0.3135 818206 SMP1_000146 N[C@@H](CCCNC(=O)N)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G21 compound treatment -0.154 -0.0163 -0.02 -0.312 -0.224 -0.22 0.067 0.0756018258426967 0.0308224180116568 -0.1201 -0.5452 1061 SMP1_000147 Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G22 mock treatment -0.444 -0.306 -0.41 -0.222 -0.134 -0.13 -0.667 -0.658398174157303 -0.26842504814913 -0.4664 -0.9207 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G23 mock treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 0.111 0.119601825842697 0.0487609582174805 -0.0026 -0.0087 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 G24 mock treatment 0.647 0.785 1.05 0.1 0.188 0.18 1.786 1.7946018258427 0.533068881203044 1.0184 0.8554 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H01 compound treatment 0.0 0.138 0.18 0.778 0.866 0.84 -0.1 -0.0913981741573034 -0.037262495951356 0.5688 0.662 1610 SMP1_000148 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H02 compound treatment 3.571 3.71 2.26 0.625 0.713 0.69 0.111 0.119601825842697 0.0487609582174805 1.7295 0.7327 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H03 compound treatment 1.0 1.14 1.52 0.333 0.421 0.41 0.231 0.239601825842697 0.0976842496879089 1.1697 0.7415 1651081 SMP1_000150 COc1cc(O)c2c(=O)c(coc2c1)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H04 compound treatment 0.769 0.907 1.21 0.0 0.0878 0.09 1.111 1.1196018258427 0.433412246022565 0.9991 0.7745 465 SMP1_000151 NCCc1c[nH]cn1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H05 compound treatment 6.4 6.54 2.52 10.273 10.4 1.94 5.727 5.7356018258427 0.737557990363349 2.9978 0.9192 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H06 compound treatment 5.25 5.39 2.44 8.1 8.19 1.88 -0.2 -0.191398174157303 -0.0780319055100464 2.4448 0.7948 3075214 SMP1_000153 C/C=C\1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(=C2)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H07 compound treatment 4.273 4.41 2.34 0.857 0.945 0.91 0.1 0.108601825842697 0.0442763231660246 1.9068 0.7578 1105 SMP1_000154 CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H08 compound treatment 0.4 0.538 0.72 0.25 0.338 0.33 0.846 0.854601825842697 0.348416118473854 0.805 0.9326 3198966 SMP1_000155 CN1=Cc2cc3OCOc3cc2CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H09 compound treatment 9.235 9.37 2.65 1.091 1.18 1.09 1.769 1.7776018258427 0.531104935380742 2.4691 0.8464 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H10 compound treatment 0.474 0.612 0.82 2.25 2.34 1.42 -0.059 -0.0503981741573033 -0.020547038032293 1.2827 0.7809 3198967 SMP1_000157 CC[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H11 compound treatment 4.75 4.89 2.39 6.048 6.14 1.79 4.722 4.7306018258427 0.709354155639291 2.8256 0.9197 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H12 compound treatment -0.375 -0.237 -0.32 -0.16 -0.0722 -0.07 -0.296 -0.287398174157303 -0.117170538686389 -0.2911 -0.8431 1055159 SMP1_000159 NC(CC(=O)c1cccc(O)c1N)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H13 compound treatment -0.3 -0.162 -0.22 0.0 0.0878 0.09 0.071 0.0796018258426967 0.0324531943940044 -0.0574 -0.2441 2141047 SMP1_000160 OCC1COCCOCCOCCOCCOCCO1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H14 compound treatment 1.75 1.89 1.86 0.143 0.231 0.22 0.286 0.294601825842697 0.120107424945189 1.2731 0.6777 2141048 SMP1_000161 CCC(=C(c1ccc(O)cc1)c2ccc(OCCN(C)C)cc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H15 compound treatment -0.333 -0.195 -0.26 -0.167 -0.0792 -0.08 -0.187 -0.178398174157303 -0.0727318822674166 -0.237 -0.8414 718 SMP1_000162 Cn1c(=O)n(C)c2ncn(CCO)c2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H16 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 1.0 1.0086018258427 0.411201009194237 0.7787 0.8194 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H17 compound treatment 2.727 2.86 2.12 2.571 2.66 1.48 2.0 2.0086018258427 0.556067194301071 2.3979 0.9076 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H18 compound treatment 1.1 1.24 1.58 0.5 0.588 0.57 0.1 0.108601825842697 0.0442763231660246 1.2657 0.7539 2141049 SMP1_000165 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(=O)[nH]cnc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H19 compound treatment -0.214 -0.0763 -0.1 -0.267 -0.179 -0.17 0.083 0.0916018258426967 0.0373455235410472 -0.1375 -0.6717 2141050 SMP1_000166 O[C@@H]1COC2[C@H](O)COC12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H20 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.4 -0.391398174157303 -0.159570724627427 -0.0471 -0.2604 760 SMP1_000167 N[C@@H]1CONC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H21 mock treatment -0.294 -0.156 -0.21 0.25 0.338 0.33 0.25 0.258601825842697 0.10543043750406 0.1291 0.321 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H22 mock treatment 4.059 4.2 2.32 0.643 0.731 0.71 -0.062 -0.0533981741573034 -0.0217701203190537 1.735 0.7155 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H23 mock treatment -0.062 0.0757 0.1 0.0 0.0878 0.09 0.3 0.308601825842697 0.125815142283405 0.1802 0.9873 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 H24 mock treatment 0.792 0.93 1.24 0.554 0.642 0.62 0.818 0.826601825842697 0.337000683797421 1.2709 0.8889 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I01 compound treatment 1.125 1.26 1.59 1.462 1.55 1.23 1.383 1.3916018258427 0.479750647769721 1.9066 0.9217 422 SMP1_000168 Oc1cccc2C(=O)C=CC(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I02 compound treatment 0.333 0.471 0.63 0.357 0.445 0.43 -0.091 -0.0823981741573033 -0.0335932490910739 0.5925 0.7764 1476 SMP1_000169 CNCCCC1(CCC2c3ccccc31)c4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I03 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.4026 0.7546 3172730 SMP1_000170 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccco4)ncnc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I04 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.25 -0.241398174157303 -0.0984166102893915 0.0365 0.1738 1506 SMP1_000171 OCc1cc(=O)c(O)co1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I05 compound treatment 0.25 0.388 0.52 1.1 1.19 1.1 0.25 0.258601825842697 0.10543043750406 0.9938 0.8157 949 SMP1_000172 OC(=O)c1cc(O)c2ccccc2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I06 compound treatment 0.889 1.03 1.37 1.583 1.67 1.27 1.2 1.2086018258427 0.449727774190082 1.7834 0.9283 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I07 compound treatment 0.1 0.238 0.32 0.0 0.0878 0.09 0.273 0.281601825842697 0.114807401702559 0.2988 0.8578 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I08 compound treatment -0.273 -0.135 -0.18 -0.091 -0.00317 0.0 0.1 0.108601825842697 0.0442763231660246 -0.0806 -0.433 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I09 compound treatment 5.333 5.47 2.44 4.333 4.42 1.68 5.222 5.2306018258427 0.724360493935885 2.8003 0.917 1589 SMP1_000176 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc2ccc(O)cc2)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I10 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2273 0.8225 2141051 SMP1_000177 O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I11 compound treatment 0.571 0.709 0.95 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.5719 0.6007 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I12 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 0.909 0.917601825842697 0.374100846495829 0.4513 0.954 1000323 SMP1_000179 N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I13 compound treatment 0.714 0.852 1.14 -0.667 -0.579 -0.56 0.373 0.381601825842697 0.155576811261249 0.4234 0.3311 1009367 SMP1_000180 OC1=CC2=C3c4ccc(O)c(O)c4OCC3(O)CC2=CC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I14 compound treatment 0.222 0.36 0.48 -0.071 0.0168 0.02 0.0 0.00860182584269665 0.00350691360733426 0.289 0.6008 2141052 SMP1_000181 CN1[C@H](CC(O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I15 compound treatment -0.111 0.0267 0.04 0.2 0.288 0.28 0.714 0.722601825842697 0.294600497856383 0.3516 0.8636 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I16 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.3798 0.7192 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I17 compound treatment 0.125 0.263 0.35 -0.154 -0.0662 -0.06 -0.167 -0.158398174157303 -0.0645780003556786 0.1285 0.3541 2139 SMP1_000184 O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H]([C@H]32)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I18 compound treatment -0.111 0.0267 0.04 0.1 0.188 0.18 1.125 1.1336018258427 0.43606180569142 0.3774 0.7964 1134 SMP1_000185 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I19 compound treatment 0.6 0.738 0.99 0.2 0.288 0.28 -0.047 -0.0383981741573034 -0.0156547088852502 0.7212 0.7037 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I20 compound treatment -0.273 -0.135 -0.18 -0.333 -0.245 -0.24 -0.3 -0.291398174157303 -0.118801315068737 -0.3101 -0.9653 2141054 SMP1_000187 C[C@@H](O)[C@@H](N)c1ccc(O)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I21 mock treatment 0.444 0.582 0.78 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.3883 0.4945 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I22 mock treatment 0.111 0.249 0.33 0.143 0.231 0.22 1.429 1.4376018258427 0.486645883289514 0.6019 0.955 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I23 mock treatment 0.111 0.249 0.33 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.2169 0.6276 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 I24 mock treatment -0.182 -0.0443 -0.06 -0.25 -0.162 -0.16 -0.214 -0.205398174157303 -0.083739622848263 -0.1732 -0.9235 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J01 compound treatment 0.286 0.424 0.57 0.125 0.213 0.21 0.083 0.0916018258426967 0.0373455235410472 0.4675 0.7743 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J02 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.091 -0.0823981741573033 -0.0335932490910739 0.136 0.6616 683 SMP1_000189 Cc1ncc([N+](=O)[O-])n1CCO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J03 compound treatment 0.7 0.838 1.12 0.1 0.188 0.18 -0.182 -0.173398174157303 -0.0706934117894821 0.7107 0.6253 3075222 SMP1_000190 CC1C[C@H](C)C(=O)C(C1)[C@@H](O)CC2CC(=O)NC(=O)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J04 compound treatment -0.222 -0.0843 -0.11 0.722 0.81 0.78 0.1 0.108601825842697 0.0442763231660246 0.4132 0.5208 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J05 compound treatment 0.125 0.263 0.35 -0.364 -0.276 -0.27 0.111 0.119601825842697 0.0487609582174805 0.0765 0.1723 82 SMP1_000192 Nc1cc(nc(N)[n+]1[O-])N2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J06 compound treatment -0.222 -0.0843 -0.11 0.273 0.361 0.35 0.125 0.133601825842697 0.0544686755556971 0.1681 0.4529 3199066 SMP1_000193 CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J07 compound treatment -0.111 0.0267 0.04 -0.333 -0.245 -0.24 -0.1 -0.0913981741573034 -0.037262495951356 -0.138 -0.568 3075223 SMP1_000194 COC1=C[C@@]23CCCN3CCc4cc5OCOc5cc4[C@@H]2[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J08 compound treatment 0.182 0.32 0.43 0.8 0.888 0.86 0.1 0.108601825842697 0.0442763231660246 0.7686 0.7998 1528 SMP1_000195 NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J09 compound treatment 0.364 0.502 0.67 0.0 0.0878 0.09 1.143 1.1516018258427 0.439421637483915 0.69 0.8558 281 SMP1_000196 Ic1cccc2c(cccc12)S(=O)(=O)N3CCCNCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J10 compound treatment 0.556 0.694 0.93 0.125 0.213 0.21 3.143 3.1516018258427 0.64207939457298 1.0251 0.894 438 SMP1_000197 CCOC(=O)C1=C(C)NC(=S)NC1c2cccc(O)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J11 compound treatment 0.222 0.36 0.48 0.125 0.213 0.21 0.875 0.883601825842697 0.360239247245874 0.6046 0.9518 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J12 compound treatment -0.267 -0.129 -0.17 0.333 0.421 0.41 0.111 0.119601825842697 0.0487609582174805 0.1636 0.3674 1538 SMP1_000199 Oc1ccc(c(O)c1)c2oc3cc(O)cc(O)c3c(=O)c2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J13 compound treatment 0.125 0.263 0.35 0.444 0.532 0.51 -0.111 -0.102398174157303 -0.041747131002812 0.4759 0.7619 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J14 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.0229 -0.6201 2178 SMP1_000201 NCc1cc(O)no1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J15 compound treatment 0.0 0.138 0.18 1.429 1.52 1.22 0.0 0.00860182584269665 0.00350691360733426 0.8124 0.6587 1060170 SMP1_000202 COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J16 compound treatment -0.25 -0.112 -0.15 0.5 0.588 0.57 -0.1 -0.0913981741573034 -0.037262495951356 0.2204 0.3737 1055 SMP1_000203 CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J17 compound treatment 0.25 0.388 0.52 -0.316 -0.228 -0.22 0.5 0.508601825842697 0.207353961400786 0.2914 0.4854 3177283 SMP1_000204 O[C@H]1CC[C@@]2(O)C3Cc4ccc(O)c5O[C@@H]1C2(CCN3CC6CCC6)c54 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J18 compound treatment 0.444 0.582 0.78 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 0.3983 0.5088 929 SMP1_000205 Oc1ccc2C[C@H]3N(CC=C)CC[C@]4([C@H]5Oc1c24)[C@@]3(O)CCC5=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J19 compound treatment 0.444 0.582 0.78 0.0 0.0878 0.09 -0.091 -0.0823981741573033 -0.0335932490910739 0.4786 0.6113 3189051 SMP1_000206 Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]5([C@H]6Oc1c25)[C@@]3(O)CCC6=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J20 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 2141056 SMP1_000207 COC(=O)[C@H](N)Cc1ccc(O)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J21 mock treatment -0.364 -0.226 -0.3 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 -0.153 -0.4813 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J22 mock treatment -0.1 0.0377 0.05 0.375 0.463 0.45 0.167 0.175601825842697 0.0715918275703471 0.3292 0.7209 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J23 mock treatment -0.111 0.0267 0.04 -0.2 -0.112 -0.11 0.125 0.133601825842697 0.0544686755556971 -0.0107 -0.0842 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 J24 mock treatment 0.111 0.249 0.33 -0.125 -0.0372 -0.04 -0.333 -0.324398174157303 -0.132255220223104 0.0948 0.2636 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K01 compound treatment -0.25 -0.112 -0.15 0.444 0.532 0.51 0.0 0.00860182584269665 0.00350691360733426 0.2127 0.3964 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K02 compound treatment 0.556 0.694 0.93 0.444 0.532 0.51 1.8 1.8086018258427 0.534670078533928 1.1414 0.9609 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K03 compound treatment 0.111 0.249 0.33 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 0.1922 0.5781 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K04 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K05 compound treatment 0.125 0.263 0.35 -0.2 -0.112 -0.11 -0.1 -0.0913981741573034 -0.037262495951356 0.1185 0.3208 1010814 SMP1_000212 CC(=CCCC(=CCO)C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K06 compound treatment 1.75 1.89 1.86 1.846 1.93 1.34 1.091 1.0996018258427 0.429570645988701 2.0945 0.8983 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K07 compound treatment 0.4 0.538 0.72 -0.077 0.0108 0.01 0.25 0.258601825842697 0.10543043750406 0.4819 0.6633 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-] 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K08 compound treatment 1.182 1.32 1.62 0.571 0.659 0.64 -0.125 -0.116398174157303 -0.0474548483410286 1.2778 0.7326 3075226 SMP1_000215 CC(C)c1c(O)ccc2c1CC[C@H]3C(C)(C)CCC[C@@]32C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K09 compound treatment 4.857 4.99 2.4 4.0 4.09 1.65 0.556 0.564601825842697 0.230184830753652 2.475 0.8459 747 SMP1_000216 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCNCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K10 compound treatment 0.571 0.709 0.95 -0.5 -0.412 -0.4 0.0 0.00860182584269665 0.00350691360733426 0.3186 0.3099 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K11 compound treatment 3.278 3.42 2.21 -0.385 -0.297 -0.29 0.9 0.908601825842697 0.370431599635547 1.3256 0.5859 770 SMP1_000218 CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K12 compound treatment 9.636 9.77 2.67 0.111 0.199 0.19 0.727 0.735601825842697 0.299900521099013 1.8235 0.678 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K13 compound treatment 0.667 0.805 1.08 0.375 0.463 0.45 1.1 1.1086018258427 0.431307688867198 1.1288 0.9084 3075227 SMP1_000220 CC1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K14 compound treatment -0.2 -0.0623 -0.08 0.111 0.199 0.19 0.077 0.0856018258426967 0.0348993589675258 0.0832 0.3913 893 SMP1_000221 NCC(O)c1ccc(O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K15 compound treatment 1.222 1.36 1.64 0.077 0.165 0.16 1.455 1.4636018258427 0.490439007653642 1.324 0.7688 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K16 compound treatment 0.25 0.388 0.52 2.545 2.63 1.48 0.444 0.452601825842697 0.184523092047919 1.2586 0.7985 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K17 compound treatment 0.125 0.263 0.35 0.231 0.319 0.31 0.0 0.00860182584269665 0.00350691360733426 0.383 0.8191 1001980 SMP1_000224 CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K18 compound treatment 0.727 0.865 1.16 2.286 2.37 1.43 0.7 0.708601825842697 0.288892780518166 1.6605 0.8916 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K19 compound treatment 0.0 0.138 0.18 -0.077 0.0108 0.01 -0.1 -0.0913981741573034 -0.037262495951356 0.0908 0.4828 2141058 SMP1_000226 CCCCCc1cc(O)cc(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K20 compound treatment 0.333 0.471 0.63 1.818 1.91 1.33 2.167 2.1756018258427 0.572061974167477 1.4614 0.9258 1001920 SMP1_000227 CNC[C@H](O)c1ccc(O)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K21 mock treatment 5.3 5.44 2.44 -0.2 -0.112 -0.11 0.9 0.908601825842697 0.370431599635547 1.5599 0.6314 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K22 mock treatment -0.571 -0.433 -0.58 0.667 0.755 0.73 -0.182 -0.173398174157303 -0.0706934117894821 0.0467 0.05 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K23 mock treatment -0.333 -0.195 -0.26 -0.5 -0.412 -0.4 -0.4 -0.391398174157303 -0.159570724627427 -0.4733 -0.9411 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 K24 mock treatment -0.15 -0.0123 -0.02 -0.182 -0.0942 -0.09 -0.459 -0.450398174157303 -0.183624676267054 -0.1682 -0.8176 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L01 compound treatment 2.167 2.3 1.99 0.333 0.421 0.41 0.455 0.463601825842697 0.189007727099375 1.4916 0.7322 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L02 compound treatment 0.1 0.238 0.32 1.125 1.21 1.11 0.333 0.341601825842697 0.139269047437773 0.9036 0.7782 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L03 compound treatment -0.273 -0.135 -0.18 0.0 0.0878 0.09 -0.154 -0.145398174157303 -0.0592779771130488 -0.0896 -0.4295 1066 SMP1_000230 OC1OCC=C2OC(=O)C=C12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L04 compound treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 0.167 0.175601825842697 0.0715918275703471 0.1195 0.9793 652 SMP1_000231 COc1c(O)cc(O)c2c(=O)c(coc12)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L05 compound treatment -0.583 -0.445 -0.6 -0.812 -0.724 -0.7 0.375 0.383601825842697 0.156392199452423 -0.6582 -0.7055 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L06 compound treatment 1.0 1.14 1.52 1.231 1.32 1.15 -0.1 -0.0913981741573034 -0.037262495951356 1.5205 0.7973 3470993 SMP1_000233 COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C2)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L07 compound treatment 1.778 1.92 1.87 4.286 4.37 1.68 2.0 2.0086018258427 0.556067194301071 2.3708 0.9208 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L08 compound treatment 9.056 9.19 2.65 5.143 5.23 1.74 1.0 1.0086018258427 0.411201009194237 2.77 0.8674 1511 SMP1_000235 Oc1ccc(cc1)C2(OC(=O)c3ccccc32)c4ccc(O)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L09 compound treatment 0.036 0.174 0.23 0.167 0.255 0.25 0.0 0.00860182584269665 0.00350691360733426 0.2785 0.8221 3046406 SMP1_000236 Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L10 compound treatment 0.241 0.379 0.51 0.824 0.912 0.88 -0.278 -0.269398174157303 -0.109832044965825 0.7386 0.7215 924 SMP1_000237 NC(=N)NC(=N)Nc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L11 compound treatment 0.133 0.271 0.36 1.0 1.09 1.05 0.231 0.239601825842697 0.0976842496879089 0.8734 0.7812 647 SMP1_000238 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L12 compound treatment 0.617 0.755 1.01 2.308 2.4 1.44 2.706 2.7146018258427 0.614785699680869 1.7662 0.95 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L13 compound treatment -0.1 0.0377 0.05 -0.111 -0.0232 -0.02 -0.364 -0.355398174157303 -0.144893737186298 -0.0675 -0.4355 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L14 compound treatment 0.333 0.471 0.63 -0.125 -0.0372 -0.04 -0.048 -0.0393981741573034 -0.0160624029808371 0.3332 0.5286 2117626 SMP1_000241 Fc1ccc(cc1)C(CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34)c5ccc(F)cc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L15 compound treatment 1.2 1.34 1.63 -0.222 -0.134 -0.13 1.545 1.5536018258427 0.50302362608002 1.1577 0.6759 1258 SMP1_000242 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCNCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L16 compound treatment 1.818 1.96 1.88 0.154 0.242 0.23 2.167 2.1756018258427 0.572061974167477 1.5533 0.7833 1001531 SMP1_000243 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L17 compound treatment 28.692 28.8 2.95 16.333 16.4 2.04 21.375 21.3836018258427 0.875702497871764 3.3878 0.917 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L18 compound treatment 0.0 0.138 0.18 -0.294 -0.206 -0.2 -0.111 -0.102398174157303 -0.041747131002812 -0.0331 -0.1205 3075229 SMP1_000245 OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c(O)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L19 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 0.5 0.508601825842697 0.207353961400786 0.1951 0.6911 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L20 compound treatment 4.273 4.41 2.34 1.375 1.46 1.2 1.385 1.3936018258427 0.480055476279126 2.3239 0.8681 740 SMP1_000247 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L21 mock treatment -0.722 -0.584 -0.78 -0.2 -0.112 -0.11 0.188 0.196601825842697 0.080153403577672 -0.4674 -0.5896 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L22 mock treatment -0.038 0.0997 0.13 2.35 2.44 1.44 0.188 0.196601825842697 0.080153403577672 0.9565 0.6589 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L23 mock treatment -0.091 0.0467 0.06 0.458 0.546 0.53 0.0 0.00860182584269665 0.00350691360733426 0.3432 0.6449 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 L24 mock treatment -0.167 -0.0293 -0.04 -0.389 -0.301 -0.29 -0.116 -0.107398174157303 -0.0437856014807465 -0.2163 -0.727 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M01 compound treatment 0.125 0.263 0.35 2.75 2.84 1.51 0.643 0.651601825842697 0.265654217069713 1.2276 0.7807 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M02 compound treatment 0.5 0.638 0.85 1.063 1.15 1.08 0.9 0.908601825842697 0.370431599635547 1.3305 0.933 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M03 compound treatment 2.222 2.36 2.0 8.273 8.36 1.88 2.778 2.7866018258427 0.619665850334557 2.5999 0.9231 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M04 compound treatment 0.111 0.249 0.33 2.364 2.45 1.45 1.444 1.4526018258427 0.488843186618598 1.3089 0.838 3075233 SMP1_000251 CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M05 compound treatment 0.0 0.138 0.18 -0.364 -0.276 -0.27 -0.333 -0.324398174157303 -0.132255220223104 -0.1245 -0.3551 353 SMP1_000252 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M06 compound treatment 0.125 0.263 0.35 -0.083 0.00483 0.0 -0.111 -0.102398174157303 -0.041747131002812 0.1813 0.5127 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M07 compound treatment 0.3 0.438 0.59 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.3654 0.6168 3199170 SMP1_000254 COc1ccc2nccc([C@@H](O)[C@@H]3CC4CCN3C[C@H]4C=C)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M08 compound treatment -0.4 -0.262 -0.35 -0.417 -0.329 -0.32 -0.5 -0.491398174157303 -0.200340134186117 -0.5021 -0.976 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M09 compound treatment 0.667 0.805 1.08 0.1 0.188 0.18 0.375 0.383601825842697 0.156392199452423 0.8163 0.7407 1011756 SMP1_000256 Oc1ccc2nc3ccc(=O)cc3oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M10 compound treatment -0.125 0.0127 0.02 0.143 0.231 0.22 0.25 0.258601825842697 0.10543043750406 0.1997 0.8062 1652119 SMP1_000257 Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M11 compound treatment 1.0 1.14 1.52 1.5 1.59 1.24 0.125 0.133601825842697 0.0544686755556971 1.6265 0.8281 2141060 SMP1_000258 CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M12 compound treatment -0.3 -0.162 -0.22 -0.125 -0.0372 -0.04 -0.308 -0.299398174157303 -0.122062867833432 -0.2165 -0.8608 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M13 compound treatment 0.167 0.305 0.41 0.533 0.621 0.6 0.318 0.326601825842697 0.133153636003969 0.6591 0.8928 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M14 compound treatment 0.333 0.471 0.63 0.4 0.488 0.47 0.778 0.786601825842697 0.320692919973945 0.8211 0.9665 1380 SMP1_000261 NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M15 compound treatment 0.0 0.138 0.18 -0.273 -0.185 -0.18 0.222 0.230601825842697 0.0940150028276267 0.057 0.2084 2141061 SMP1_000262 Cc1cc2nc3c(=O)[nH]c(=O)nc3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M16 compound treatment 0.8 0.938 1.25 0.909 0.997 0.97 1.2 1.2086018258427 0.449727774190082 1.5406 0.9367 2551 SMP1_000263 COc1cc(NC(C)CCCN)c2ncccc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M17 compound treatment -0.125 0.0127 0.02 0.2 0.288 0.28 0.0 0.00860182584269665 0.00350691360733426 0.1727 0.6186 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M18 compound treatment 0.25 0.388 0.52 0.4 0.488 0.47 0.222 0.230601825842697 0.0940150028276267 0.6262 0.8851 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M19 compound treatment 1.556 1.69 1.79 -0.143 -0.0552 -0.05 2.25 2.2586018258427 0.579461528097461 1.3375 0.7104 291 SMP1_000266 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M20 compound treatment 0.111 0.249 0.33 -0.417 -0.329 -0.32 -0.1 -0.0913981741573034 -0.037262495951356 -0.0136 -0.0294 2141063 SMP1_000267 N[C@@H](CCCNC=NNO)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M21 mock treatment 0.0 0.138 0.18 1.111 1.2 1.1 1.143 1.1516018258427 0.439421637483915 0.9963 0.8297 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M22 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M23 mock treatment -0.25 -0.112 -0.15 0.125 0.213 0.21 -0.25 -0.241398174157303 -0.0984166102893915 -0.0245 -0.0897 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 M24 mock treatment -0.4 -0.262 -0.35 -0.125 -0.0372 -0.04 -0.25 -0.241398174157303 -0.0984166102893915 -0.28 -0.7652 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N01 compound treatment 0.143 0.281 0.38 0.067 0.155 0.15 0.125 0.133601825842697 0.0544686755556971 0.3346 0.8208 1523 SMP1_000268 CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N02 compound treatment 0.286 0.424 0.57 0.375 0.463 0.45 0.167 0.175601825842697 0.0715918275703471 0.6271 0.864 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N03 compound treatment 1.0 1.14 1.52 0.125 0.213 0.21 -0.222 -0.213398174157303 -0.0870011756129582 0.9468 0.6159 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N04 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.4962 0.5768 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N05 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.1051 0.4765 429 SMP1_000272 NCCc1c[nH]c2ccc(O)cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N06 compound treatment 1.857 1.99 1.9 0.0 0.0878 0.09 0.375 0.383601825842697 0.156392199452423 1.2345 0.648 2141064 SMP1_000273 COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N07 compound treatment -0.1 0.0377 0.05 0.111 0.199 0.19 -0.333 -0.324398174157303 -0.132255220223104 0.0639 0.2674 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N08 compound treatment 1.8 1.94 1.88 1.0 1.09 1.05 1.556 1.5646018258427 0.504506474569214 1.9838 0.897 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N09 compound treatment -0.4 -0.262 -0.35 -0.222 -0.134 -0.13 -0.063 -0.0543981741573034 -0.0221778144146406 -0.2903 -0.7748 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N10 compound treatment -0.333 -0.195 -0.26 -0.125 -0.0372 -0.04 -0.286 -0.277398174157303 -0.11309359773052 -0.2368 -0.8257 2141065 SMP1_000277 CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N11 compound treatment 1.25 1.39 1.66 2.5 2.59 1.47 1.375 1.3836018258427 0.478526655735825 2.0815 0.9186 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N12 compound treatment 4.708 4.85 2.39 0.875 0.963 0.93 0.111 0.119601825842697 0.0487609582174805 1.9451 0.7586 3075481 SMP1_000279 CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N13 compound treatment 0.143 0.281 0.38 0.571 0.659 0.64 -0.222 -0.213398174157303 -0.0870011756129582 0.5347 0.7175 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N14 compound treatment 0.143 0.281 0.38 0.875 0.963 0.93 -0.125 -0.116398174157303 -0.0474548483410286 0.7275 0.7231 324 SMP1_000281 Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N15 compound treatment 0.75 0.888 1.19 0.556 0.644 0.62 1.778 1.7866018258427 0.532147374247189 1.3523 0.9376 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N16 compound treatment 3.714 3.85 2.28 -0.222 -0.134 -0.13 3.667 3.6756018258427 0.668792154393281 1.6253 0.6841 1241 SMP1_000283 NC(=N)NS(=O)(=O)c1ccc(N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N17 compound treatment 0.143 0.281 0.38 -0.3 -0.212 -0.21 -0.111 -0.102398174157303 -0.041747131002812 0.0739 0.172 799 SMP1_000284 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N18 compound treatment 3.25 3.39 2.21 1.0 1.09 1.05 2.222 2.2306018258427 0.577003432504146 2.2165 0.8816 3199269 SMP1_000285 C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N19 compound treatment -0.333 -0.195 -0.26 -0.5 -0.412 -0.4 -0.111 -0.102398174157303 -0.041747131002812 -0.4053 -0.8465 197 SMP1_000286 O[C@@H]1CN2CCC[C@@H](O)[C@@H]2[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N20 compound treatment 0.154 0.292 0.39 -0.5 -0.412 -0.4 0.556 0.564601825842697 0.230184830753652 0.1276 0.2114 999 SMP1_000287 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N21 mock treatment -0.2 -0.0623 -0.08 -0.2 -0.112 -0.11 -0.125 -0.116398174157303 -0.0474548483410286 -0.1382 -0.9539 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N22 mock treatment -0.4 -0.262 -0.35 2.333 2.42 1.44 -0.29 -0.281398174157303 -0.114724374112868 0.5628 0.3786 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N23 mock treatment -0.375 -0.237 -0.32 -0.2 -0.112 -0.11 0.1 0.108601825842697 0.0442763231660246 -0.2203 -0.6513 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 N24 mock treatment 3.615 3.75 2.26 0.125 0.213 0.21 0.882 0.890601825842697 0.363093105914983 1.635 0.7106 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O01 compound treatment 1.875 2.01 1.9 -0.222 -0.134 -0.13 -0.1 -0.0913981741573034 -0.037262495951356 1.0019 0.5253 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O02 compound treatment 44.938 45.1 3.04 0.222 0.31 0.3 0.857 0.865601825842697 0.35290075352531 2.1342 0.6932 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O03 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.1103 0.5078 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O04 compound treatment -0.3 -0.162 -0.22 -0.222 -0.134 -0.13 0.5 0.508601825842697 0.207353961400786 -0.0806 -0.2463 856 SMP1_000291 Cn1c(=O)n(C)c2nc[nH]c2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O05 compound treatment 2.111 2.25 1.97 3.4 3.49 1.59 1.5 1.5086018258427 0.496834224667043 2.3456 0.9078 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O06 compound treatment -0.333 -0.195 -0.26 -0.143 -0.0552 -0.05 -0.182 -0.173398174157303 -0.0706934117894821 -0.2224 -0.8066 3075485 SMP1_000293 O=c1cc[nH]c(=S)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O07 compound treatment -0.4 -0.262 -0.35 -0.786 -0.698 -0.68 0.111 0.119601825842697 0.0487609582174805 -0.5646 -0.7399 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O08 compound treatment -0.071 0.0667 0.09 0.364 0.452 0.44 -0.3 -0.291398174157303 -0.118801315068737 0.2355 0.5096 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O09 compound treatment 6.6 6.74 2.53 -0.077 0.0108 0.01 22.5 22.5086018258427 0.879606070049329 1.9745 0.7372 1813 SMP1_000296 N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O10 compound treatment 0.077 0.215 0.29 -0.1 -0.0122 -0.01 0.75 0.758601825842697 0.309277485297512 0.3375 0.7995 3075541 SMP1_000297 O=C1CNC2(CCN(CCc3ccccc3)CC2)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O11 compound treatment -0.067 0.0707 0.09 -0.333 -0.245 -0.24 8.0 8.0086018258427 0.780974515999714 0.3684 0.4483 909 SMP1_000298 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O12 compound treatment -0.722 -0.584 -0.78 -0.462 -0.374 -0.36 0.1 0.108601825842697 0.0442763231660246 -0.6346 -0.736 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O13 compound treatment 2.667 2.8 2.1 0.444 0.532 0.51 -0.444 -0.435398174157303 -0.177509264833251 1.4094 0.6486 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O14 compound treatment 5.25 5.39 2.44 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 1.3615 0.5588 3075542 SMP1_000301 Nc1nc(N)c(nc1Cl)C(=O)NC(=N)NCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O15 compound treatment -0.111 0.0267 0.04 0.25 0.338 0.33 0.4 0.408601825842697 0.166584551842096 0.3056 0.8287 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O16 compound treatment -0.1 0.0377 0.05 0.125 0.213 0.21 0.091 0.0996018258426967 0.0406070763057424 0.1715 0.794 3075543 SMP1_000303 C[C@H](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O17 compound treatment 1.9 2.04 1.91 4.111 4.2 1.66 1.364 1.3726018258427 0.476831340946549 2.3392 0.9073 1075 SMP1_000304 CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O18 compound treatment 2.818 2.96 2.13 5.0 5.09 1.73 2.0 2.0086018258427 0.556067194301071 2.5529 0.9105 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O19 compound treatment 2.364 2.5 2.04 3.692 3.78 1.63 1.636 1.6446018258427 0.514952537413653 2.4114 0.9079 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O20 compound treatment -0.417 -0.279 -0.37 0.5 0.588 0.57 -0.302 -0.293398174157303 -0.11961670325991 0.044 0.0637 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O21 mock treatment -0.538 -0.4 -0.54 -0.182 -0.0942 -0.09 -0.182 -0.173398174157303 -0.0706934117894821 -0.4024 -0.7351 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O22 mock treatment 0.214 0.352 0.47 11.714 11.8 1.97 0.0 0.00860182584269665 0.00350691360733426 1.4094 0.6967 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O23 mock treatment -0.588 -0.45 -0.6 -0.425 -0.337 -0.33 -0.1 -0.0913981741573034 -0.037262495951356 -0.5575 -0.813 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 O24 mock treatment -0.583 -0.445 -0.6 -0.333 -0.245 -0.24 -0.333 -0.324398174157303 -0.132255220223104 -0.5571 -0.8514 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P01 compound treatment 2.625 2.76 2.09 0.6 0.688 0.67 1.75 1.7586018258427 0.528884010387134 1.8994 0.8401 2141069 SMP1_000308 CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc3c2c(O)c(C)c(O)c3C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P02 compound treatment -0.5 -0.362 -0.48 -0.125 -0.0372 -0.04 -0.3 -0.291398174157303 -0.118801315068737 -0.369 -0.738 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P03 compound treatment 3.75 3.89 2.28 0.0 0.0878 0.09 0.083 0.0916018258426967 0.0373455235410472 1.3875 0.6078 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P04 compound treatment 6.25 6.39 2.51 -0.125 -0.0372 -0.04 5.667 5.6756018258427 0.736079389945211 1.8524 0.7085 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P05 compound treatment 1.667 1.8 1.83 2.857 2.94 1.53 9.667 9.6756018258427 0.80271492077128 2.4018 0.9548 1000109 SMP1_000312 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P06 compound treatment 0.308 0.446 0.6 13.214 13.3 1.99 1.0 1.0086018258427 0.411201009194237 1.7327 0.8167 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P07 compound treatment -0.222 -0.0843 -0.11 -0.312 -0.224 -0.22 0.2 0.208601825842697 0.0850457327247149 -0.1413 -0.5456 3069234 SMP1_000314 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@](O)(C(=O)OC)n4c5ccccc35 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P08 compound treatment 30.318 30.5 2.97 0.435 0.523 0.51 7.643 7.6516018258427 0.775434152926278 2.4525 0.7893 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P09 compound treatment 12.688 12.8 2.75 6.273 6.36 1.8 6.462 6.4706018258427 0.754017798980527 3.0654 0.9082 1000116 SMP1_000316 CC(=O)CC(c1ccccc1)c2c(O)c3ccccc3oc2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P10 compound treatment 0.0 0.138 0.18 17.0 17.1 2.05 14.545 14.5536018258427 0.843541036983367 1.7742 0.7991 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P11 compound treatment -1.0 -0.862 -1.15 -1.0 -0.912 -0.88 -0.081 -0.0723981741573033 -0.0295163081352049 -1.1925 -0.821 2141070 SMP1_000318 C[C@H](CCC=C(C)C)c1ccc(C)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P12 compound treatment 0.071 0.209 0.28 6.154 6.24 1.8 9.313 9.3216018258427 0.798582265589537 1.6602 0.8355 1076 SMP1_000319 Cc1cccc(C)c1NC2=NCCCS2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P13 compound treatment 2.111 2.25 1.97 2.111 2.2 1.4 5.375 5.3836018258427 0.728546974904119 2.3654 0.9372 3000363 SMP1_000320 COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P14 compound treatment 0.3 0.438 0.59 0.75 0.838 0.81 2.0 2.0086018258427 0.556067194301071 1.1272 0.985 3068881 SMP1_000321 CCCOc1ccccc1c2nc(=O)c3[nH]nnc3[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P15 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.727 0.735601825842697 0.299900521099013 0.3285 0.9075 1002031 SMP1_000322 C[C@H]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P16 compound treatment -0.2 -0.0623 -0.08 0.143 0.231 0.22 -0.091 -0.0823981741573033 -0.0335932490910739 0.0616 0.2556 3173242 SMP1_000323 Nc1nc2cc(Cl)ccc2o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P17 compound treatment 6.889 7.03 2.55 8.556 8.64 1.89 1.375 1.3836018258427 0.478526655735825 2.8383 0.8848 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P18 compound treatment -0.667 -0.529 -0.71 -0.864 -0.776 -0.75 -0.2 -0.191398174157303 -0.0780319055100464 -0.8875 -0.8573 3075553 SMP1_000325 O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P19 compound treatment 2.75 2.89 2.12 8.357 8.44 1.88 3.778 3.7866018258427 0.673787724433046 2.7014 0.9264 1002002 SMP1_000326 O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P20 compound treatment 10.882 11.0 2.71 3.0 3.09 1.54 2.75 2.7586018258427 0.617787756398035 2.8103 0.8849 2141071 SMP1_000327 Nc1nc(=O)c2nc(cnc2[nH]1)[C@H](O)[C@H](O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P21 mock treatment -0.64 -0.502 -0.67 -0.571 -0.483 -0.47 -0.7 -0.691398174157303 -0.281878953303498 -0.8205 -0.948 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P22 mock treatment -0.9 -0.762 -1.02 -0.542 -0.454 -0.44 -0.85 -0.841398174157303 -0.343033067641533 -1.0403 -0.8955 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P23 mock treatment -0.762 -0.624 -0.83 -0.552 -0.464 -0.45 -0.222 -0.213398174157303 -0.0870011756129582 -0.7915 -0.8316 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.1461 P24 mock treatment -0.205 -0.0673 -0.09 -0.25 -0.162 -0.16 -0.265 -0.256398174157303 -0.104532021723195 -0.203 -0.9711 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A01 compound treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 0.167 0.175601825842697 0.0715918275703471 0.1195 0.9793 1205993 ChemDiv3_000001 Cc1cc(c(O)c(c1)C(C)(C)C)n2nc3ccc(Cl)cc3n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A02 compound treatment 1.0 1.14 1.52 3.2 3.29 1.57 1.0 1.0086018258427 0.411201009194237 2.0221 0.909 1044707 ChemDiv3_000002 OC(=O)c1ccccc1C(=O)c2ccc(cc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A03 compound treatment 0.0 0.138 0.18 1.364 1.45 1.2 0.75 0.758601825842697 0.309277485297512 0.9764 0.7807 1699093 ChemDiv3_000003 Cc1ccc(Nc2ccc3ncnc4-c5ccccc5C(=O)c2c43)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A04 compound treatment 0.222 0.36 0.48 0.182 0.27 0.26 0.6 0.608601825842697 0.248123370959476 0.5717 0.9515 3117569 ChemDiv3_000004 Clc1c(sc2ccccc12)C(=O)Nc3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A05 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 0.5 0.508601825842697 0.207353961400786 0.2192 0.7898 1561677 ChemDiv3_000005 CCOC(=O)c1c(O)nc2c3ccccc3oc2c1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A06 compound treatment 0.375 0.513 0.69 0.286 0.374 0.36 0.111 0.119601825842697 0.0487609582174805 0.6328 0.8149 3117570 ChemDiv3_000006 CN(C)C(=O)C[n+]1ccc(/C=N/O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A07 compound treatment 0.75 0.888 1.19 0.1 0.188 0.18 0.0 0.00860182584269665 0.00350691360733426 0.7921 0.6598 1166193 ChemDiv3_000007 CCCC1CCC(CC1)c2ccc(cc2)C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A08 compound treatment -0.222 -0.0843 -0.11 -0.583 -0.495 -0.48 -0.333 -0.324398174157303 -0.132255220223104 -0.4182 -0.8201 3019825 ChemDiv3_000008 C(c1ccccc1)[n+]2ccc(cc2)c3nc4ccccc4s3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A09 compound treatment 0.8 0.938 1.25 0.167 0.255 0.25 0.125 0.133601825842697 0.0544686755556971 0.8976 0.702 1640201 ChemDiv3_000009 CCCc1ccc(OC(=O)c2ccc(O)cc2Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A10 compound treatment 4.778 4.92 2.39 0.75 0.838 0.81 1.375 1.3836018258427 0.478526655735825 2.1272 0.8267 1305993 ChemDiv3_000010 Cc1sc(N)nc1C2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A11 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 1.5 1.5086018258427 0.496834224667043 0.5121 0.9008 3019826 ChemDiv3_000011 CCN1C(=O)/C(=C/C=C\2/Sc3ccccc3N2CC)/SC1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A12 compound treatment 2.5 2.64 2.07 2.0 2.09 1.37 4.657 4.6656018258427 0.707236736809665 2.3948 0.9279 1005107 ChemDiv3_000012 CC(C)(C)C(=O)C[n+]1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A13 compound treatment 0.125 0.263 0.35 -0.231 -0.143 -0.14 0.533 0.541601825842697 0.220807866555154 0.2502 0.572 1917998 ChemDiv3_000013 CN(C)c1ccc(cc1)c2n(C)c3ccccc3[n+]2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A14 compound treatment 1.222 1.36 1.64 4.333 4.42 1.68 1.2 1.2086018258427 0.449727774190082 2.1802 0.9103 3117571 ChemDiv3_000014 O/N=C/c1cc[n+](C/C=C\c2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A15 compound treatment 0.125 0.263 0.35 0.1 0.188 0.18 1.625 1.6336018258427 0.513550442571641 0.6042 0.9322 1511477 ChemDiv3_000015 Cc1ccc(cc1)S(=O)(=O)c2ccc(cc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A16 compound treatment 0.714 0.852 1.14 0.0 0.0878 0.09 1.5 1.5086018258427 0.496834224667043 0.9933 0.7977 1463254 ChemDiv3_000016 C(CN1CCOCC1)Oc2ccc3ccccc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A17 compound treatment 0.111 0.249 0.33 0.889 0.977 0.95 0.444 0.452601825842697 0.184523092047919 0.8446 0.8285 1289110 ChemDiv3_000017 N#CC(=c1ccc(=C(C#N)c2ccc(cc2)N3CCCC3)cc1)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A18 compound treatment 0.7 0.838 1.12 -0.278 -0.19 -0.18 0.111 0.119601825842697 0.0487609582174805 0.5683 0.5004 1594677 ChemDiv3_000018 CC(C)CN(CC(C)C)Cn1c(=O)oc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A19 compound treatment 1.5 1.64 1.77 0.647 0.735 0.71 0.25 0.258601825842697 0.10543043750406 1.4927 0.7819 1914297 ChemDiv3_000019 COc1ccc(/C=N/n2cnnc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A20 compound treatment -0.333 -0.195 -0.26 -0.286 -0.198 -0.19 -0.25 -0.241398174157303 -0.0984166102893915 -0.3183 -0.9401 1550111 ChemDiv3_000020 CC(C)C1CCC(C)C(C(O)c2ccc(cc2)c3ccccc3)C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A21 compound treatment 2.556 2.69 2.08 -0.077 0.0108 0.01 0.111 0.119601825842697 0.0487609582174805 1.2353 0.5936 3019827 ChemDiv3_000021 CN(C)c1ccc(/C=C/C=C/c2cc[n+](C)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A22 compound treatment 0.154 0.292 0.39 0.091 0.179 0.17 -0.111 -0.102398174157303 -0.041747131002812 0.301 0.7021 1470588 ChemDiv3_000022 Fc1ccccc1C(=O)Oc2cccc(OC(=O)c3ccccc3F)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A23 mock treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 0.0659 0.3444 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 A24 mock treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 -0.179 -0.170398174157303 -0.0694703295027214 0.0381 0.3152 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B01 compound treatment 1.0 1.14 1.52 -0.125 -0.0372 -0.04 -0.04 -0.0313981741573034 -0.0128008502161419 0.8499 0.5587 3117572 ChemDiv3_000023 COc1ccc(/C=N/c2ccc(OCC(O)CN3C(C)CCCC3C)cc2)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B02 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.2383 0.6148 1476169 ChemDiv3_000024 CC(C)(C)NC(=O)C1(CC2CC3C1)CC(C2)CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B03 compound treatment 0.0 0.138 0.18 -0.6 -0.512 -0.5 0.071 0.0796018258426967 0.0324531943940044 -0.1613 -0.3044 1164812 ChemDiv3_000025 O(c1ccccc1)c2cccc(Oc3ccccc3)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B04 compound treatment 0.25 0.388 0.52 0.375 0.463 0.45 0.333 0.341601825842697 0.139269047437773 0.6384 0.913 3019828 ChemDiv3_000026 Brc1ccc(/C=N/C2CCCCC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B05 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.286 0.294601825842697 0.120107424945189 0.2247 0.9535 2083946 ChemDiv3_000027 O=C(/C=C/c1ccccc1)/C=C/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B06 compound treatment 0.5 0.638 0.85 3.375 3.46 1.59 0.556 0.564601825842697 0.230184830753652 1.5437 0.8483 3117574 ChemDiv3_000028 CC1(CC2(C)CC3(C)C1)CC(C/N=C/c4ccc(O)cc4)(C2)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B07 compound treatment 1.0 1.14 1.52 0.3 0.388 0.38 -0.4 -0.391398174157303 -0.159570724627427 1.0027 0.6368 1666537 ChemDiv3_000029 COC(=O)NCC1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B08 compound treatment 6.7 6.84 2.54 3.0 3.09 1.54 3.625 3.6336018258427 0.66684741463902 2.7409 0.9007 1021487 ChemDiv3_000030 C1CN(CCN1c2ccccn2)c3ccccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B09 compound treatment -0.182 -0.0443 -0.06 -0.273 -0.185 -0.18 -0.25 -0.241398174157303 -0.0984166102893915 -0.1945 -0.9136 3019829 ChemDiv3_000031 COc1ccc(/C=N/c2ccc(C)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B10 compound treatment 2.222 2.36 2.0 5.333 5.42 1.75 3.125 3.1336018258427 0.64105640210064 2.5378 0.9273 1699181 ChemDiv3_000032 Cc1c(NC(=O)c2ccccc2)c(=O)n(c3ccccc3)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B11 compound treatment -0.115 0.0227 0.03 -0.3 -0.212 -0.21 -0.417 -0.408398174157303 -0.166501524252404 -0.1972 -0.741 3019830 ChemDiv3_000033 CC(C)Cc1ccc(cc1)C(C)C(=O)NC(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B12 compound treatment 1.111 1.25 1.58 0.833 0.921 0.89 0.571 0.579601825842697 0.236300242187456 1.5663 0.8541 3117575 ChemDiv3_000034 COc1ccc(/C=C/2\CC/C(=C\c3ccc(C)cc3)/C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B13 compound treatment 1.625 1.76 1.82 2.125 2.21 1.4 1.7 1.7086018258427 0.522904722455046 2.1589 0.9178 1119180 ChemDiv3_000035 CNC(=O)c1ccc(Oc2ccc(cc2)C(=O)NC)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B14 compound treatment 1.714 1.85 1.85 1.0 1.09 1.05 0.231 0.239601825842697 0.0976842496879089 1.732 0.8131 1616129 ChemDiv3_000036 CC(=O)Nc1cccc(Oc2ccc3C(=O)N(C(=O)c3c2)c4ccc(Oc5ccc(C)c(C)c5)cc4)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B15 compound treatment 0.125 0.263 0.35 0.909 0.997 0.97 0.667 0.675601825842697 0.275438875363799 0.919 0.8642 1336672 ChemDiv3_000037 O=C(Nc1cc(=O)c2ccccc2o1)OCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B16 compound treatment 0.4 0.538 0.72 2.222 2.31 1.42 0.818 0.826601825842697 0.337000683797421 1.4288 0.8787 3117576 ChemDiv3_000038 CC[n+]1ccc(C)c2cc(ccc12)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B17 compound treatment 2.625 2.76 2.09 -0.111 -0.0232 -0.02 3.417 3.4256018258427 0.656741339008454 1.5758 0.7177 3019831 ChemDiv3_000039 NNC(=S)NC1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B18 compound treatment 0.333 0.471 0.63 -0.095 -0.00717 -0.01 2.455 2.4636018258427 0.596369225902542 0.7036 0.8116 1270265 ChemDiv3_000040 Clc1ccc(cc1)S(=O)(=O)n2cnc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B19 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 0.182 0.190601825842697 0.0777072390041506 0.3243 0.8998 3117577 ChemDiv3_000041 Cc1cc(nc2ccc3ccccc3c12)c4ccc5ccccc5n4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B20 compound treatment 3.462 3.6 2.24 -0.182 -0.0942 -0.09 1.333 1.3416018258427 0.471975266675781 1.5137 0.6604 1591919 ChemDiv3_000042 CNc1ccc(cc1)S(=O)(=O)c2ccc(NC)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B21 compound treatment 3.273 3.41 2.21 1.833 1.92 1.33 1.125 1.1336018258427 0.43606180569142 2.2991 0.8776 3117578 ChemDiv3_000043 O=C(C1=C(C(=O)c2ccccc2C1=O)c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B22 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 1583295 ChemDiv3_000044 Brc1ccc(OC(=O)c2cccnc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B23 mock treatment -0.174 -0.0363 -0.05 0.333 0.421 0.41 -0.364 -0.355398174157303 -0.144893737186298 0.1236 0.284 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 B24 mock treatment -0.108 0.0297 0.04 0.333 0.421 0.41 0.0 0.00860182584269665 0.00350691360733426 0.2602 0.6355 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C01 compound treatment 0.286 0.424 0.57 0.333 0.421 0.41 2.111 2.1196018258427 0.566870198119788 0.8895 0.9895 3019835 ChemDiv3_000045 Cc1ccn(CN2CCN(Cn3ccc(C)n3)C2=S)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C02 compound treatment 0.25 0.388 0.52 0.5 0.588 0.57 -0.111 -0.102398174157303 -0.041747131002812 0.6037 0.7831 1183514 ChemDiv3_000046 CC(=O)Oc1ccc(C(=O)c2ccccc2)c(OC(=O)C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C03 compound treatment 0.3 0.438 0.59 0.0 0.0878 0.09 4.6 4.6086018258427 0.705345118059028 0.7941 0.8628 1699403 ChemDiv3_000047 O=C(NC1(CCC(=O)O1)C(=O)OCc2ccccc2)OCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C04 compound treatment -0.231 -0.0933 -0.12 3.2 3.29 1.57 3.286 3.2946018258427 0.649937019914007 1.2099 0.71 3019836 ChemDiv3_000048 COc1ccc(NC(=S)C)cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C05 compound treatment 0.111 0.249 0.33 -0.3 -0.212 -0.21 0.5 0.508601825842697 0.207353961400786 0.193 0.4363 3019837 ChemDiv3_000049 Clc1ccc(OC(=O)c2ccc(Br)cc2)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C06 compound treatment 7.615 7.75 2.58 6.6 6.69 1.82 0.288 0.296601825842697 0.120922813136362 2.6119 0.8259 3117579 ChemDiv3_000050 CC(C)N(C(C)C)C(=O)C[n+]1ccc(/C=N/O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C07 compound treatment 1.091 1.23 1.57 0.909 0.997 0.97 0.222 0.230601825842697 0.0940150028276267 1.5202 0.8223 1112119 ChemDiv3_000051 CC(=O)Oc1ccc(cc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C08 compound treatment 0.5 0.638 0.85 1.222 1.31 1.15 -0.833 -0.824398174157303 -0.336102268016556 0.9601 0.6541 1921020 ChemDiv3_000052 CC[n+]1cccc(c1)c2nc3ccccc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C09 compound treatment 11.6 11.7 2.72 0.889 0.977 0.95 0.444 0.452601825842697 0.184523092047919 2.2258 0.7701 1233273 ChemDiv3_000053 CCN1CCN(CC1)c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C10 compound treatment 14.615 14.8 2.79 4.727 4.81 1.71 3.143 3.1516018258427 0.64207939457298 2.9717 0.8903 3019838 ChemDiv3_000054 NC(=O)N1CCc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C11 compound treatment 5.385 5.52 2.45 -0.348 -0.26 -0.25 1.222 1.2306018258427 0.453575794930475 1.5291 0.6113 1021994 ChemDiv3_000055 Oc1ccc(cc1)C2(CCCCC2)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C12 compound treatment 3.15 3.29 2.19 1.0 1.09 1.05 0.667 0.675601825842697 0.275438875363799 2.0331 0.8305 3019839 ChemDiv3_000056 CC(C)(C)OC(=O)C[n+]1cccc(c1)C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C13 compound treatment 3.182 3.32 2.2 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 1.3821 0.6264 3117584 ChemDiv3_000057 O=C1CN(C(=O)N1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C14 compound treatment 4.5 4.64 2.37 0.333 0.421 0.41 0.857 0.865601825842697 0.35290075352531 1.8059 0.7437 3019840 ChemDiv3_000058 O/N=C/c1cc[n+](CC(=O)N2CCCCC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C15 compound treatment 3.75 3.89 2.28 -0.071 0.0168 0.02 0.417 0.425601825842697 0.173515351467073 1.4265 0.6236 1320550 ChemDiv3_000059 COC(=O)CCS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)CCC(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C16 compound treatment 1.9 2.04 1.91 0.111 0.199 0.19 3.636 3.6446018258427 0.667359727743184 1.5993 0.7868 1778026 ChemDiv3_000060 OCc1c(CO)[n+]([O-])c2ccccc2[n+]1[O-] 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C17 compound treatment 1.5 1.64 1.77 0.5 0.588 0.57 1.417 1.4256018258427 0.484870175937838 1.6296 0.8487 3019841 ChemDiv3_000061 Cc1ccc(cc1)C(=O)C2C(=O)c3ccccc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C18 compound treatment 1.7 1.84 1.84 2.154 2.24 1.41 1.727 1.7356018258427 0.526158149729389 2.1799 0.9169 1353751 ChemDiv3_000062 Clc1cccc(NCn2c(=O)oc3ccccc23)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C19 compound treatment 5.455 5.59 2.45 7.167 7.25 1.84 2.636 2.6446018258427 0.609877107934869 2.8319 0.9055 1912422 ChemDiv3_000063 CCc1ccc(/N=C/c2c[nH]c3ccccc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C20 compound treatment 19.0 19.1 2.86 27.0 27.1 2.13 8.0 8.0086018258427 0.780974515999714 3.3301 0.9127 1318161 ChemDiv3_000064 C(N1CCOCCN(Cc2ccccc2)CCOCC1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C21 compound treatment -0.412 -0.274 -0.37 1.889 1.98 1.35 0.875 0.883601825842697 0.360239247245874 0.7741 0.5368 1038768 ChemDiv3_000065 CCN(CC)c1ccc2c(C)cc(=O)oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C22 compound treatment -0.389 -0.251 -0.34 -0.346 -0.258 -0.25 -0.167 -0.158398174157303 -0.0645780003556786 -0.3756 -0.8864 3019842 ChemDiv3_000066 O=C(Oc1ccc(cc1)c2ccccc2)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C23 mock treatment -0.312 -0.174 -0.23 -0.43 -0.342 -0.33 -0.158 -0.149398174157303 -0.0609087534953964 -0.361 -0.8813 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 C24 mock treatment -0.655 -0.517 -0.69 15.276 15.4 2.02 -0.273 -0.264398174157303 -0.10779357448789 0.7073 0.3302 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D01 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 1.0 1.0086018258427 0.411201009194237 0.2687 0.573 3117585 ChemDiv3_000067 C(Sc1nnnn1c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D02 compound treatment -0.182 -0.0443 -0.06 -0.111 -0.0232 -0.02 -0.1 -0.0913981741573034 -0.037262495951356 -0.0687 -0.9344 3117586 ChemDiv3_000068 CC(C)(C)C(/C=C/c1ccc(Cl)cc1Cl)n2nnnc2C(C)(C)N3CCOCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D03 compound treatment 5.6 5.74 2.46 -0.333 -0.245 -0.24 5.3 5.3086018258427 0.726516488352742 1.7046 0.6609 1053376 ChemDiv3_000069 OC(=O)C1C(C(C1c2ccccc2)C(=O)O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D04 compound treatment 8.444 8.58 2.62 0.286 0.374 0.36 12.444 12.4526018258427 0.828857920291264 2.2008 0.7937 3117587 ChemDiv3_000070 O=C(/C=C/N1C(=O)c2ccccc2C1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D05 compound treatment -0.364 -0.226 -0.3 -0.231 -0.143 -0.14 0.625 0.633601825842697 0.258315723349149 -0.1056 -0.2506 3019843 ChemDiv3_000071 c1cncc(c1)c2cccnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D06 compound treatment 5.263 5.4 2.44 6.92 7.01 1.83 2.5 2.5086018258427 0.599843532031696 2.8115 0.9047 1343691 ChemDiv3_000072 CCN(C)CC1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D07 compound treatment 0.2 0.338 0.45 -0.062 0.0258 0.03 0.4 0.408601825842697 0.166584551842096 0.3712 0.7705 1187732 ChemDiv3_000073 COC(=O)NC1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D08 compound treatment 0.091 0.229 0.31 -0.368 -0.28 -0.27 -0.1 -0.0913981741573034 -0.037262495951356 -0.0016 -0.004 1355186 ChemDiv3_000074 Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D09 compound treatment 54.824 55.0 3.08 9.615 9.7 1.92 36.25 36.2586018258427 0.912482627036943 3.4139 0.9122 1016949 ChemDiv3_000075 NC(=N)NC(=N)NCc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D10 compound treatment -0.174 -0.0363 -0.05 0.321 0.409 0.4 -0.333 -0.324398174157303 -0.132255220223104 0.1242 0.2955 1392304 ChemDiv3_000076 Clc1ccc(cc1)c2nnc(o2)C3CCC(CC3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D11 compound treatment 16.25 16.4 2.82 8.641 8.73 1.89 0.818 0.826601825842697 0.337000683797421 2.9161 0.8542 1388409 ChemDiv3_000077 S=c1sc2ccccc2n1CN3CCN(Cc4ccccc4)CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D12 compound treatment -1.056 -0.918 -1.23 -1.2 -1.11 -1.08 -1.297 -1.2883981741573 -0.525272328368879 -1.6337 -0.9524 3117588 ChemDiv3_000078 COc1ccc(/C=C/2\CC/C(=C\c3ccc(Cl)cc3)/C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D13 compound treatment 5.111 5.25 2.42 2.0 2.09 1.37 1.286 1.2946018258427 0.464383901072746 2.4604 0.8711 1025986 ChemDiv3_000079 Cc1ccccc1NC(=O)c2cc3ccccc3cc2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D14 compound treatment 1.545 1.68 1.79 2.364 2.45 1.45 2.2 2.2086018258427 0.575045096060972 2.1981 0.9279 1513086 ChemDiv3_000080 O=C(COc1ccc2ccccc2c1)NS(=O)(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D15 compound treatment 1.636 1.77 1.82 2.0 2.09 1.37 3.0 3.0086018258427 0.633728996168941 2.2098 0.9336 1550944 ChemDiv3_000081 O=C(N1CC(CC1=O)c2ccccc2)c3cccnc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D16 compound treatment -0.182 -0.0443 -0.06 -0.143 -0.0552 -0.05 -0.091 -0.0823981741573033 -0.0335932490910739 -0.0844 -0.9756 1432699 ChemDiv3_000082 CCOC(=O)c1cccc(n1)C(=O)Nc2nc3ccc(OC)cc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D17 compound treatment 1.333 1.47 1.7 4.214 4.3 1.67 0.333 0.341601825842697 0.139269047437773 2.026 0.8488 1601789 ChemDiv3_000083 Cc1ccc(NC(=O)CC2(CC3CC4CC(C3)C2)C4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D18 compound treatment -0.187 -0.0493 -0.07 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0887 -0.7878 3019844 ChemDiv3_000084 CC(C)OC(=O)n1c(=S)oc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D19 compound treatment 0.1 0.238 0.32 -0.375 -0.287 -0.28 0.0 0.00860182584269665 0.00350691360733426 0.0249 0.059 1581559 ChemDiv3_000085 O=C(Oc1ccc(OC(=O)c2ccccc2)cc1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D20 compound treatment 5.917 6.05 2.49 11.478 11.6 1.96 3.583 3.5916018258427 0.664871545673796 2.9526 0.9122 3117589 ChemDiv3_000086 O=S(=O)(/C=C/c1ccccc1)N2C=Cc3ccccc3C2c4c[nH]c5ccccc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D21 compound treatment 63.083 63.2 3.1 29.3 29.4 2.14 24.19 24.1986018258427 0.884983143752231 3.5386 0.9137 1529969 ChemDiv3_000087 Nc1nnc(s1)C(=O)c2ccccc2N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D22 compound treatment -0.846 -0.708 -0.95 -0.543 -0.455 -0.44 -0.686 -0.677398174157303 -0.276171235965281 -0.9606 -0.8892 1119404 ChemDiv3_000088 CCCC1CCC(CC1)c2ccc(OC(=O)c3cccnc3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D23 mock treatment 0.273 0.411 0.55 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 0.2663 0.4786 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 D24 mock treatment -0.267 -0.129 -0.17 0.237 0.325 0.31 0.581 0.589601825842697 0.240377183143325 0.2206 0.5106 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E01 compound treatment 0.0 0.138 0.18 0.417 0.505 0.49 0.917 0.925601825842697 0.377362399260524 0.6064 0.941 3019845 ChemDiv3_000089 C1OC(OCC2OC(OC12)c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E02 compound treatment 1.125 1.26 1.59 -0.15 -0.0622 -0.06 0.16 0.168601825842697 0.0687379689012387 0.9244 0.5795 1616713 ChemDiv3_000090 CCCOc1ccc(N)cc1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E03 compound treatment 0.375 0.513 0.69 0.222 0.31 0.3 1.667 1.6756018258427 0.518847505010571 0.8684 0.9539 3117590 ChemDiv3_000091 COc1ccc(cc1OC)C(=O)CN2Cc3ccccc3C2=N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E04 compound treatment 0.444 0.582 0.78 0.08 0.168 0.16 0.111 0.119601825842697 0.0487609582174805 0.5709 0.7173 3019846 ChemDiv3_000092 COc1ccc(NC(=O)C)cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E05 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.16 0.168601825842697 0.0687379689012387 0.2915 0.7927 3019847 ChemDiv3_000093 Nc1nc(cc[n+]1[O-])c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E06 compound treatment 4.167 4.3 2.33 0.618 0.706 0.68 1.889 1.8976018258427 0.544521141274429 2.0552 0.8254 3117591 ChemDiv3_000094 O/N=C/c1cc[n+](CC(=O)NC2CCCCC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E07 compound treatment -0.444 -0.306 -0.41 -0.167 -0.0792 -0.08 -0.111 -0.102398174157303 -0.041747131002812 -0.3048 -0.7279 1701731 ChemDiv3_000095 CCc1ccc(cc1)C(=O)Oc2ccc(C#N)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E08 compound treatment 1.1 1.24 1.58 -0.318 -0.23 -0.22 0.222 0.230601825842697 0.0940150028276267 0.8372 0.5241 1069596 ChemDiv3_000096 COC(=O)N1C(C=Cc2ccccc12)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E09 compound treatment 16.4 16.5 2.82 8.1 8.19 1.88 5.0 5.0086018258427 0.717962705295013 3.1276 0.9027 3019848 ChemDiv3_000097 N/N=C/c1ccc(cc1)S(=O)(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E10 compound treatment -0.095 0.0427 0.06 -0.083 0.00483 0.0 -0.182 -0.173398174157303 -0.0706934117894821 -0.0052 -0.0568 3117592 ChemDiv3_000098 CN1CCN(CC1)C(=O)/C=C(/C)\C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E11 compound treatment 0.333 0.471 0.63 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.3883 0.6102 1026004 ChemDiv3_000099 COc1ccc2ccccc2c1c3c(OC)ccc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E12 compound treatment 4.6 4.74 2.38 0.5 0.588 0.57 4.4 4.4086018258427 0.698436310187189 2.1045 0.8277 3019849 ChemDiv3_000100 CC(C)(C)C(=O)C[n+]1cccc(c1)C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E13 compound treatment 0.0 0.138 0.18 0.529 0.617 0.6 0.214 0.222601825842697 0.0907534500629315 0.5035 0.7972 1049039 ChemDiv3_000101 CC(=O)N(Nc1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E14 compound treatment 1.444 1.58 1.75 1.833 1.92 1.33 1.4 1.4086018258427 0.482326928496085 2.0561 0.9143 3117593 ChemDiv3_000102 O/N=C/c1ccc[n+](CC(=O)NC2(CC3CC4CC(C3)C2)C4)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E15 compound treatment 0.429 0.567 0.76 0.7 0.788 0.76 0.4 0.408601825842697 0.166584551842096 0.974 0.8953 3019850 ChemDiv3_000103 CSc1ccc(cc1)c2ccc(SC)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E16 compound treatment 0.333 0.471 0.63 3.25 3.34 1.58 0.727 0.735601825842697 0.299900521099013 1.4466 0.8392 3019851 ChemDiv3_000104 Nc1ccc(cc1)S(=O)(=O)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E17 compound treatment 0.074 0.212 0.28 0.8 0.888 0.86 0.25 0.258601825842697 0.10543043750406 0.7206 0.7908 1913805 ChemDiv3_000105 CC(C)(C)OC(=O)Nc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E18 compound treatment 2.333 2.47 2.03 1.857 1.94 1.34 1.182 1.1906018258427 0.44652655657817 2.2027 0.891 1334112 ChemDiv3_000106 Cc1ccc(NCn2c(=O)oc3ccccc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E19 compound treatment 0.222 0.36 0.48 -0.071 0.0168 0.02 0.75 0.758601825842697 0.309277485297512 0.4656 0.814 1464160 ChemDiv3_000107 OCCNC(=O)c1cc2ccccc2oc1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E20 compound treatment 1.933 2.07 1.92 0.414 0.502 0.49 1.0 1.0086018258427 0.411201009194237 1.6267 0.804 1484925 ChemDiv3_000108 CC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E21 compound treatment 2.615 2.75 2.09 1.071 1.16 1.09 0.6 0.608601825842697 0.248123370959476 1.9781 0.8345 3117594 ChemDiv3_000109 [O-][S+]1NN([S+]([O-])NN1c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E22 compound treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 -0.0761 -0.2735 1033254 ChemDiv3_000110 COc1cc(NCCCC(C)N)c2ncccc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E23 mock treatment 0.667 0.805 1.08 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.646 0.5983 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 E24 mock treatment 0.333 0.471 0.63 -0.125 -0.0372 -0.04 -0.083 -0.0743981741573033 -0.0303316963263787 0.325 0.5151 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F01 compound treatment 5.125 5.26 2.43 2.25 2.34 1.42 2.125 2.1336018258427 0.568183769700126 2.5509 0.8889 1915982 ChemDiv3_000111 O=C1NC(=O)/C(=C/c2ccccc2)/C(=O)N1Cc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F02 compound treatment 0.125 0.263 0.35 0.111 0.199 0.19 -0.222 -0.213398174157303 -0.0870011756129582 0.2637 0.6434 1272580 ChemDiv3_000112 CC(=C)CN1c2ccccc2Sc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F03 compound treatment 0.571 0.709 0.95 0.333 0.421 0.41 0.12 0.128601825842697 0.0524302050777626 0.8125 0.7868 1220799 ChemDiv3_000113 Cc1ccc(Nc2ccc3noc4-c5ccccc5C(=O)c2c43)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F04 compound treatment 0.636 0.774 1.03 0.889 0.977 0.95 0.118 0.126601825842697 0.0516148168865888 1.173 0.8364 1191611 ChemDiv3_000114 O=c1oc2ccccc2c(Nc3ccccc3)c1CN4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F05 compound treatment 1.286 1.42 1.67 1.778 1.87 1.32 1.889 1.8976018258427 0.544521141274429 2.0432 0.9285 1052238 ChemDiv3_000115 COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F06 compound treatment 2.111 2.25 1.97 -0.146 -0.0582 -0.06 0.636 0.644601825842697 0.262800358400605 1.2577 0.632 1363766 ChemDiv3_000116 Cc1cccc(c1)N(CC(=O)O)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F07 compound treatment 0.364 0.502 0.67 0.778 0.866 0.84 -0.1 -0.0913981741573034 -0.037262495951356 0.8497 0.791 1561715 ChemDiv3_000117 O=C(Nc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4)c5cccs5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F08 compound treatment 1.667 1.8 1.83 0.545 0.633 0.61 0.333 0.341601825842697 0.139269047437773 1.492 0.7703 1160251 ChemDiv3_000118 CCCC1CCC(CC1)c2ccc(OC(=O)c3ccco3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F09 compound treatment 1.0 1.14 1.52 2.154 2.24 1.41 0.556 0.564601825842697 0.230184830753652 1.8224 0.8747 1185575 ChemDiv3_000119 Cc1cc(F)ccc1S(=O)(=O)NCC2CC3CCC2C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F10 compound treatment 7.7 7.84 2.59 7.429 7.52 1.85 5.571 5.5796018258427 0.733665949671885 2.9876 0.9146 1298807 ChemDiv3_000120 OCC(O)C1OC(Nc2ccc(Cl)cc2)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F11 compound treatment 1.083 1.22 1.57 1.778 1.87 1.32 0.375 0.383601825842697 0.156392199452423 1.7584 0.855 1454827 ChemDiv3_000121 CC(C)(c1ccccc1)c2cc(CN3CCOCC3)c(O)c(CN4CCOCC4)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F12 compound treatment 4.125 4.26 2.33 1.5 1.59 1.24 0.333 0.341601825842697 0.139269047437773 2.1409 0.8106 1403981 ChemDiv3_000122 COc1ccc2oc(=O)c(cc2c1)c3cnc(C)s3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F13 compound treatment 0.889 1.03 1.37 3.167 3.25 1.57 -0.25 -0.241398174157303 -0.0984166102893915 1.6398 0.7866 3117595 ChemDiv3_000123 O/N=C(\C(=O)c1ccccc1Cl)/n2cncn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F14 compound treatment 0.875 1.01 1.35 0.625 0.713 0.69 0.5 0.508601825842697 0.207353961400786 1.2998 0.8475 3117598 ChemDiv3_000124 CC1(C)COP(=S)(OC1)C(Nc2ccc(Cl)cc2)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F15 compound treatment 0.5 0.638 0.85 0.778 0.866 0.84 1.1 1.1086018258427 0.431307688867198 1.2252 0.9639 1605115 ChemDiv3_000125 Oc1ccccc1c2nsnc2C(=O)N3CCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F16 compound treatment 0.727 0.865 1.16 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.6949 0.5993 1419832 ChemDiv3_000126 O=C(Oc1ccc(cc1)S(=O)(=O)c2ccc(OC(=O)c3cccs3)cc2)c4cccs4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F17 compound treatment 0.286 0.424 0.57 0.545 0.633 0.61 0.444 0.452601825842697 0.184523092047919 0.7873 0.9213 1721700 ChemDiv3_000127 COc1cccc(c1)C2(CCCC2)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F18 compound treatment 2.9 3.04 2.15 0.182 0.27 0.26 0.222 0.230601825842697 0.0940150028276267 1.4459 0.6673 1321397 ChemDiv3_000128 Nc1ncn(CC(O)CO)c2nc(Br)nc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F19 compound treatment 5.556 5.69 2.46 4.0 4.09 1.65 1.917 1.9256018258427 0.547508172266881 2.6918 0.8928 3019915 ChemDiv3_000129 COc1ccc(cc1)C(=O)C[n+]2ccc3n(C)nnc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F20 compound treatment 0.261 0.399 0.53 0.667 0.755 0.73 1.571 1.5796018258427 0.506509978853291 1.0221 0.9859 1406847 ChemDiv3_000130 CCCC1CCC(CC1)c2ccc(OC(=O)c3cccs3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F21 compound treatment 22.3 22.4 2.9 11.0 11.1 1.95 7.143 7.1516018258427 0.767002075205235 3.2439 0.9065 1504493 ChemDiv3_000131 CC(=O)N1C(NC(=S)N)C(=O)c2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F22 compound treatment 0.059 0.197 0.26 0.077 0.165 0.16 0.143 0.151601825842697 0.0618071692762614 0.2796 0.8913 1667131 ChemDiv3_000132 CCOc1ccc(OC(=O)c2cccnc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F23 mock treatment -0.286 -0.148 -0.2 0.25 0.338 0.33 -0.333 -0.324398174157303 -0.132255220223104 -0.002 -0.0048 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 F24 mock treatment 0.583 0.721 0.96 -0.1 -0.0122 -0.01 -0.1 -0.0913981741573034 -0.037262495951356 0.5279 0.5475 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G01 compound treatment 1.727 1.86 1.85 1.273 1.36 1.17 0.636 0.644601825842697 0.262800358400605 1.8948 0.8592 1210291 ChemDiv3_000133 CN(C)CCOC(=O)c1ccc2[nH]c3CCSCc3c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G02 compound treatment 0.154 0.292 0.39 0.2 0.288 0.28 -0.091 -0.0823981741573033 -0.0335932490910739 0.3666 0.7631 1432983 ChemDiv3_000134 O=C(CC1(CC2CC3CC(C2)C1)C3)N4CCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G03 compound treatment 4.0 4.14 2.31 0.167 0.255 0.25 3.154 3.1626018258427 0.642700711060615 1.8485 0.7662 3019916 ChemDiv3_000135 CC(Cc1ccccc1)[n+]2cc(N)on2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G04 compound treatment -0.364 -0.226 -0.3 -0.222 -0.134 -0.13 1.333 1.3416018258427 0.471975266675781 0.0228 0.0397 1091968 ChemDiv3_000136 Nc1ccc(Br)cc1C(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G05 compound treatment 1.6 1.74 1.81 0.5 0.588 0.57 1.5 1.5086018258427 0.496834224667043 1.659 0.8469 1446265 ChemDiv3_000137 CC(=O)Oc1ccc2ccc3ccc(OC(=O)C)c4ccc1c2c34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G06 compound treatment 9.545 9.68 2.66 7.4 7.49 1.85 5.357 5.3656018258427 0.728063390492001 3.0269 0.9106 3019918 ChemDiv3_000138 O/N=C/c1ccc[n+](CC(=O)NCc2ccccc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G07 compound treatment 1.2 1.34 1.63 1.96 2.05 1.36 1.2 1.2086018258427 0.449727774190082 1.9893 0.9151 3117599 ChemDiv3_000139 CC1CCC/C(=C/c2ccc(Cl)cc2)/C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G08 compound treatment 4.467 4.6 2.36 4.526 4.61 1.7 0.6 0.608601825842697 0.248123370959476 2.4887 0.8519 1662647 ChemDiv3_000140 CCOC(=O)NC(=S)Nc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G09 compound treatment 12.765 12.9 2.75 0.4 0.488 0.47 1.6 1.6086018258427 0.510323922271741 2.157 0.7596 1320817 ChemDiv3_000141 CCN(CC)C(=O)N1CCN(CCC#N)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G10 compound treatment 5.5 5.64 2.46 7.833 7.92 1.87 5.583 5.5916018258427 0.733970904055107 2.9198 0.9207 1913999 ChemDiv3_000142 CC(Cc1c[nH]c2ccccc12)NC(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G11 compound treatment 8.667 8.8 2.63 7.154 7.24 1.84 3.211 3.2196018258427 0.645874434139122 2.9551 0.9022 3117600 ChemDiv3_000143 S=c1nc(oc2CCCCc21)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G12 compound treatment 9.136 9.27 2.65 3.318 3.41 1.58 3.588 3.5966018258427 0.665108426896547 2.8278 0.8957 3019921 ChemDiv3_000144 CC(C)(C)C(=O)C[n+]1ccc(cc1)C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G13 compound treatment 1.692 1.83 1.84 1.4 1.49 1.21 0.182 0.190601825842697 0.0777072390041506 1.8065 0.8194 1032623 ChemDiv3_000145 O=C(N(Nc1ccccc1)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G14 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.2194 0.8238 3117601 ChemDiv3_000146 OC(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G15 compound treatment 0.636 0.774 1.03 0.0 0.0878 0.09 4.818 4.8266018258427 0.71240677021872 1.0575 0.8402 3117602 ChemDiv3_000147 CSc1ccc(Sc2ccc(SC)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G16 compound treatment 1.0 1.14 1.52 -0.3 -0.212 -0.21 0.25 0.258601825842697 0.10543043750406 0.8203 0.5333 1075919 ChemDiv3_000148 Clc1ccc(OCC(=O)NCCc2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G17 compound treatment 6.4 6.54 2.52 6.5 6.59 1.81 4.25 4.2586018258427 0.69295731195508 2.9013 0.9124 1146554 ChemDiv3_000149 OCC1(C(=O)c2ccccc2C1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G18 compound treatment 0.909 1.05 1.4 1.357 1.44 1.2 0.273 0.281601825842697 0.114807401702559 1.5643 0.8484 1723737 ChemDiv3_000150 NC(=S)c1cc2ccccc2oc1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G19 compound treatment 12.167 12.3 2.74 11.133 11.2 1.96 3.154 3.1626018258427 0.642700711060615 3.0818 0.8994 1601550 ChemDiv3_000151 COc1ccc(C2C(=O)c3ccccc3C2=O)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G20 compound treatment 3.222 3.36 2.2 7.211 7.3 1.84 1.545 1.5536018258427 0.50302362608002 2.628 0.9006 1302822 ChemDiv3_000152 Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G21 compound treatment 29.385 29.5 2.96 6.4 6.49 1.81 7.364 7.3726018258427 0.770832578900715 3.1987 0.9001 3019795 ChemDiv3_000153 S=C1NN=C(C(N1)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G22 compound treatment 3.071 3.21 2.18 9.1 9.19 1.91 1.833 1.8416018258427 0.538387790325749 2.6701 0.9065 1416806 ChemDiv3_000154 Nc1ccc(cc1)C(=O)Nc2ccc(cc2N)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G23 mock treatment 0.4 0.538 0.72 0.118 0.206 0.2 0.097 0.105601825842697 0.0430532408792639 0.5549 0.7427 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 G24 mock treatment 0.172 0.31 0.41 3.467 3.55 1.6 0.0 0.00860182584269665 0.00350691360733426 1.1656 0.7047 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H01 compound treatment -0.025 0.113 0.15 -0.1 -0.0122 -0.01 0.091 0.0996018258426967 0.0406070763057424 0.1036 0.6622 1123126 ChemDiv3_000155 C(CN1CCOCC1)Sc2nc3ccccc3[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H02 compound treatment 1.091 1.23 1.57 1.0 1.09 1.05 0.706 0.714601825842697 0.291338945091688 1.685 0.8794 3019817 ChemDiv3_000156 CCOC(=O)c1c(C)c(C)sc1/N=C/c2ccc(cc2)N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H03 compound treatment 3.545 3.68 2.25 0.0 0.0878 0.09 1.222 1.2306018258427 0.453575794930475 1.6117 0.7008 3117603 ChemDiv3_000157 CCOC(=O)c1c(C)c(C)sc1/N=C/c2ccccc2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H04 compound treatment 12.4 12.5 2.74 0.25 0.338 0.33 6.556 6.5646018258427 0.755926552231452 2.21 0.7712 3019818 ChemDiv3_000158 COc1ccc(cc1)N(C(=O)/C=C/c2ccc(OC)c(OC)c2)C3=CC4CCC(C3)N4C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H05 compound treatment 6.3 6.44 2.51 13.3 13.4 2.0 0.947 0.955601825842697 0.389593222128131 2.8271 0.8749 1020750 ChemDiv3_000159 NC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H06 compound treatment -0.462 -0.324 -0.43 0.3 0.388 0.38 0.083 0.0916018258426967 0.0373455235410472 -0.0119 -0.0207 1221336 ChemDiv3_000160 Cc1ccc(OC(=O)c2ccccc2)c(c1)n3nc4ccccc4n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H07 compound treatment 2.9 3.04 2.15 0.412 0.5 0.48 1.3 1.3086018258427 0.466674782904268 1.7896 0.7948 1171342 ChemDiv3_000161 COC(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H08 compound treatment 0.615 0.753 1.01 -0.423 -0.335 -0.32 -0.083 -0.0743981741573033 -0.0303316963263787 0.376 0.3555 1054931 ChemDiv3_000162 O=C(Oc1ccc(cc1)c2ccccc2)c3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H09 compound treatment 5.615 5.75 2.46 0.444 0.532 0.51 1.944 1.9526018258427 0.550340047477663 2.0379 0.7908 1080023 ChemDiv3_000163 O=C1C2C3CC(C=C3)C2C(=O)N1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H10 compound treatment 7.5 7.64 2.58 7.836 7.92 1.87 10.886 10.8946018258427 0.815396248854899 3.0377 0.9243 1270809 ChemDiv3_000164 Cc1ccccc1C(=O)N2N=C(CC2c3nc4ccccc4[nH]3)c5ccc(Br)cc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H11 compound treatment 11.5 11.6 2.72 24.086 24.2 2.11 6.786 6.7946018258427 0.76043289597476 3.2277 0.9154 1111851 ChemDiv3_000165 OCc1nc2cc3ccccc3cc2[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H12 compound treatment -0.294 -0.156 -0.21 -0.312 -0.224 -0.22 -0.543 -0.534398174157303 -0.217870980296354 -0.3717 -0.9998 3117604 ChemDiv3_000166 O=C1N(C(=O)c2cc(ccc12)c3ncc(o3)c4ccccc4)c5ncn[nH]5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H13 compound treatment 2.545 2.68 2.08 1.0 1.09 1.05 1.667 1.6756018258427 0.518847505010571 2.1074 0.883 3019820 ChemDiv3_000167 Oc1ccccc1/C=N/n2c3ccccc3c4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H14 compound treatment 4.0 4.14 2.31 0.125 0.213 0.21 5.25 5.2586018258427 0.72513973282215 1.8726 0.77 3117605 ChemDiv3_000168 C/N=C(\C)/c1c(O)c2ccccc2oc1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H15 compound treatment 0.917 1.05 1.41 0.083 0.171 0.17 0.75 0.758601825842697 0.309277485297512 1.088 0.7489 1279829 ChemDiv3_000169 Oc1ccccc1C2CCCCC2c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H16 compound treatment 2.182 2.32 1.99 -0.143 -0.0552 -0.05 0.889 0.897601825842697 0.365946964584091 1.3299 0.6567 1311336 ChemDiv3_000170 Nc1cccc(NC(=O)c2cccc(c2)S(=O)(=O)Nc3cccc(N)c3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H17 compound treatment -0.273 -0.135 -0.18 -0.6 -0.512 -0.5 0.0 0.00860182584269665 0.00350691360733426 -0.3887 -0.7364 1341633 ChemDiv3_000171 Cc1cc(C)c2ccc(NN)nc2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H18 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.1103 0.5078 3117606 ChemDiv3_000172 CC(=O)Nc1c(C)nn(c1O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H19 compound treatment 2.25 2.39 2.01 2.389 2.48 1.45 1.5 1.5086018258427 0.496834224667043 2.2838 0.9039 3019822 ChemDiv3_000173 COc1ccc2nc(C)cc(S)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H20 compound treatment 2.769 2.91 2.12 6.773 6.86 1.83 10.071 10.0796018258427 0.807167218955889 2.7469 0.9422 1016095 ChemDiv3_000174 COC(=O)c1cccc(n1)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H21 compound treatment 5.238 5.38 2.43 8.0 8.09 1.87 11.692 11.7006018258427 0.822689218862151 2.9623 0.9314 1229822 ChemDiv3_000175 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Nc2ccc(I)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H22 compound treatment 7.071 7.21 2.56 10.088 10.2 1.93 4.417 4.4256018258427 0.699040673739824 2.9953 0.9132 1484239 ChemDiv3_000176 CC(C)OC(=O)c1cccc(n1)C(=O)Nc2ccc(NC(=O)C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H23 mock treatment -0.144 -0.00631 -0.01 0.156 0.244 0.24 -0.158 -0.149398174157303 -0.0609087534953964 0.0963 0.3946 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 H24 mock treatment -0.176 -0.0383 -0.05 0.231 0.319 0.31 0.105 0.113601825842697 0.0463147936439591 0.1754 0.5545 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I01 compound treatment 1.667 1.8 1.83 4.368 4.46 1.69 1.8 1.8086018258427 0.534670078533928 2.34 0.9188 1528297 ChemDiv3_000177 CCN(CC)C(=O)COc1ccc(C)nc1CC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I02 compound treatment 0.0 0.138 0.18 -0.214 -0.126 -0.12 0.111 0.119601825842697 0.0487609582174805 0.0639 0.2824 1726229 ChemDiv3_000178 O=C(NC1CCCCC1)NC2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I03 compound treatment 0.0 0.138 0.18 0.625 0.713 0.69 3.182 3.1906018258427 0.644269248867989 0.8767 0.9114 1695838 ChemDiv3_000179 OC(=O)c1ccc2C(=O)c3ccccc3S(=O)(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I04 compound treatment 1.889 2.03 1.91 1.556 1.64 1.26 -0.182 -0.173398174157303 -0.0706934117894821 1.7869 0.7817 1706757 ChemDiv3_000180 CCCN(CCC)C(=O)Cn1ccc(=N)c2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I05 compound treatment -0.048 0.0897 0.12 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.0942 0.6166 3019863 ChemDiv3_000181 OC(=O)c1ccc(cc1)c2ccc(Br)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I06 compound treatment -0.2 -0.0623 -0.08 -0.273 -0.185 -0.18 0.9 0.908601825842697 0.370431599635547 0.0623 0.1483 3117607 ChemDiv3_000182 C[N+](C)(CCOc1ccccc1)Cc2ccccc2.OC(=O)c1cc2ccccc2c(Br)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I07 compound treatment 1.6 1.74 1.81 2.417 2.5 1.46 1.222 1.2306018258427 0.453575794930475 2.1457 0.9075 1103446 ChemDiv3_000183 OC(=O)C(Cc1ccccc1)NC=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I08 compound treatment 2.133 2.27 1.98 0.938 1.03 0.99 1.556 1.5646018258427 0.504506474569214 2.0067 0.884 3019864 ChemDiv3_000184 NC(=S)/N=C/1\CCCCC1=C2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I09 compound treatment 2.909 3.05 2.15 1.0 1.09 1.05 0.5 0.508601825842697 0.207353961400786 1.9695 0.8194 3117608 ChemDiv3_000185 Clc1ccc(cc1)S(=O)(=O)/N=C/2\SCCN2S(=O)(=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I10 compound treatment 2.556 2.69 2.08 7.444 7.53 1.85 -0.222 -0.213398174157303 -0.0870011756129582 2.2209 0.7967 3019865 ChemDiv3_000186 NC(=O)c1ccc[n+](CC(=O)N(CC=C)CC=C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I11 compound treatment 0.444 0.582 0.78 -0.222 -0.134 -0.13 0.25 0.258601825842697 0.10543043750406 0.4348 0.5467 1008424 ChemDiv3_000187 Nc1ccc(Sc2ccc(N)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I12 compound treatment 5.111 5.25 2.42 0.5 0.588 0.57 5.0 5.0086018258427 0.717962705295013 2.1428 0.8268 3117609 ChemDiv3_000188 CC(C)(C)OC(=O)C[n+]1ccc(cc1)C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I13 compound treatment 0.1 0.238 0.32 0.375 0.463 0.45 1.75 1.7586018258427 0.528884010387134 0.7475 0.9803 1590292 ChemDiv3_000189 Cc1ccc(cc1)C(=O)Oc2cc(C)cc(OC(=O)c3ccc(C)cc3)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I14 compound treatment 0.111 0.249 0.33 7.1 7.19 1.84 2.111 2.1196018258427 0.566870198119788 1.5816 0.8094 3019866 ChemDiv3_000190 Brc1ccc2[n+](C/C=C/c3ccccc3)cccc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I15 compound treatment 0.375 0.513 0.69 0.8 0.888 0.86 0.667 0.675601825842697 0.275438875363799 1.051 0.9273 2121292 ChemDiv3_000191 Clc1ccc(cc1Cl)S(=O)(=O)Cc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I16 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.5 0.508601825842697 0.207353961400786 0.2751 0.9485 1483300 ChemDiv3_000192 COc1ccc(Cl)c(NCCC(=O)O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I17 compound treatment 2.25 2.39 2.01 0.0 0.0878 0.09 2.0 2.0086018258427 0.556067194301071 1.5298 0.7334 1243544 ChemDiv3_000193 CCOc1ccc(cc1OC)C2(CC(=O)Nc3ccccc3)C(=O)c4ccccc4C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I18 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.444 0.452601825842697 0.184523092047919 0.3584 0.8834 1632789 ChemDiv3_000194 O=C(Nc1cccc2ccccc12)c3cc4ccccc4oc3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I19 compound treatment -0.111 0.0267 0.04 -0.091 -0.00317 0.0 1.0 1.0086018258427 0.411201009194237 0.2562 0.6208 1020326 ChemDiv3_000195 CCOC(=O)C1=C(O)c2ccccc2C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I20 compound treatment -0.437 -0.299 -0.4 -0.231 -0.143 -0.14 0.889 0.897601825842697 0.365946964584091 -0.0998 -0.1782 1160580 ChemDiv3_000196 OC(=O)C(Cc1cnc[nH]1)N2C(=O)c3ccccc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I21 compound treatment 1.273 1.41 1.67 0.545 0.633 0.61 1.125 1.1336018258427 0.43606180569142 1.5687 0.8572 1223725 ChemDiv3_000197 OC(=O)CC1(CC2CC3C1)CC(CC(=O)O)(C2)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I22 compound treatment 6.333 6.47 2.51 1.875 1.96 1.34 3.375 3.3836018258427 0.654598775801875 2.6051 0.8908 3019868 ChemDiv3_000198 OC(=O)c1ccc(C(=O)O)c(c1)c2nc3ccccc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I23 mock treatment -0.111 0.0267 0.04 -0.125 -0.0372 -0.04 -0.2 -0.191398174157303 -0.0780319055100464 -0.0452 -0.4861 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 I24 mock treatment -0.1 0.0377 0.05 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.1423 0.7148 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J01 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.1835 0.88 3117610 ChemDiv3_000199 N/N=C(\C(=O)O)/c1ccccc1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J02 compound treatment 3.25 3.39 2.21 2.444 2.53 1.46 0.083 0.0916018258426967 0.0373455235410472 2.1398 0.8081 3019869 ChemDiv3_000200 O=C(C[n+]1ccc(C#N)cc1)c2ccc(NC(=O)c3ccccc3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J03 compound treatment 2.875 3.01 2.14 2.0 2.09 1.37 4.0 4.0086018258427 0.683195872886673 2.4251 0.9199 3117612 ChemDiv3_000201 O=C(/C=C/c1c[nH]c2ccccc12)N3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J04 compound treatment 2.714 2.85 2.11 -0.273 -0.185 -0.18 0.0 0.00860182584269665 0.00350691360733426 1.1186 0.5274 1170304 ChemDiv3_000202 OC(=O)CCNc1cc(Cl)ccc1Oc2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J05 compound treatment 1.857 1.99 1.9 -0.167 -0.0792 -0.08 1.333 1.3416018258427 0.471975266675781 1.3233 0.6765 3019870 ChemDiv3_000203 O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J06 compound treatment 2.571 2.71 2.08 1.909 2.0 1.35 1.625 1.6336018258427 0.513550442571641 2.28 0.899 1618034 ChemDiv3_000204 COc1ccc(cc1)N2C(=O)C3CC=CC(C)C3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J07 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 -0.4 -0.391398174157303 -0.159570724627427 0.1489 0.3935 3117613 ChemDiv3_000205 CCn1c(C)[n+](CC)c2cc(ccc12)S(=O)(=O)NC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J08 compound treatment 8.364 8.5 2.62 -0.282 -0.194 -0.19 4.0 4.0086018258427 0.683195872886673 1.7973 0.6627 1082227 ChemDiv3_000206 C(CSc1nc2ccccc2[nH]1)Sc3nc4ccccc4[nH]3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J09 compound treatment 2.727 2.86 2.12 -0.25 -0.162 -0.16 0.286 0.294601825842697 0.120107424945189 1.2003 0.5648 3019871 ChemDiv3_000207 Cc1ccc(cc1C)C(=O)c2ccc(C)c(C)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J10 compound treatment -0.333 -0.195 -0.26 1.444 1.53 1.22 0.0 0.00860182584269665 0.00350691360733426 0.5582 0.4459 1921766 ChemDiv3_000208 CC(/N=C/c1ccccc1O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J11 compound treatment 7.833 7.97 2.59 11.0 11.1 1.95 8.5 8.5086018258427 0.788150483478695 3.0805 0.9219 1340958 ChemDiv3_000209 CCN(CC)CCSc1nnc2c3ccccc3n(CC(=O)N)c2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J12 compound treatment 2.385 2.52 2.04 0.5 0.588 0.57 0.308 0.316601825842697 0.1290766950481 1.5819 0.745 1421356 ChemDiv3_000210 O=C(Nc1nc(cs1)c2ccccc2)c3ccc(cc3)S(=O)(=O)N4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J13 compound treatment 0.125 0.263 0.35 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.1918 0.5451 3019898 ChemDiv3_000211 Oc1ccccc1/C=N/c2cccc(\N=C\c3ccccc3O)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J14 compound treatment 1.429 1.57 1.74 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 1.0845 0.6226 3117614 ChemDiv3_000212 Clc1ccc2[nH]c(=O)nc(c3ccccc3)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J15 compound treatment 0.7 0.838 1.12 0.75 0.838 0.81 -0.273 -0.264398174157303 -0.10779357448789 1.0527 0.759 1122932 ChemDiv3_000213 Oc1cc(cc(c1)C2CCCCC2)C3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J16 compound treatment 1.375 1.51 1.72 4.778 4.87 1.72 3.0 3.0086018258427 0.633728996168941 2.3475 0.9359 3117615 ChemDiv3_000214 CC(=O)NC1=NN(C(=O)C)C(C)(CS(=O)(=O)c2ccc(C)cc2)S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J17 compound treatment 2.125 2.26 1.98 3.2 3.29 1.57 2.222 2.2306018258427 0.577003432504146 2.3804 0.9195 1730515 ChemDiv3_000215 CNc1ccc2cccc(Oc3ccc4cccc(O)c4n3)c2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J18 compound treatment 4.0 4.14 2.31 3.5 3.59 1.61 1.778 1.7866018258427 0.532147374247189 2.5689 0.8968 1591676 ChemDiv3_000216 Nc1cccc(NC(=O)CCC(=O)O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J19 compound treatment 2.286 2.42 2.02 2.889 2.98 1.53 2.1 2.1086018258427 0.56583064719889 2.3746 0.9153 3117616 ChemDiv3_000217 CC1(C)CC(CC(C)(C)N1)/N=C/c2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J20 compound treatment 1.4 1.54 1.73 1.714 1.8 1.3 0.111 0.119601825842697 0.0487609582174805 1.7773 0.8215 1528923 ChemDiv3_000218 CC(C)OC(=O)c1cccc(n1)C(=O)OC(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J21 compound treatment 6.455 6.59 2.52 2.444 2.53 1.46 1.375 1.3836018258427 0.478526655735825 2.5748 0.8721 1320476 ChemDiv3_000219 OC(=O)CC(N1C(=O)c2ccccc2C1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J22 compound treatment 0.0 0.138 0.18 3.333 3.42 1.59 0.25 0.258601825842697 0.10543043750406 1.083 0.6767 1009844 ChemDiv3_000220 Nc1cc(ccc1O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J23 mock treatment -0.308 -0.17 -0.23 -0.167 -0.0792 -0.08 0.25 0.258601825842697 0.10543043750406 -0.1148 -0.4377 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 J24 mock treatment -0.286 -0.148 -0.2 -0.091 -0.00317 0.0 -0.222 -0.213398174157303 -0.0870011756129582 -0.1665 -0.7688 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K01 compound treatment 0.25 0.388 0.52 2.667 2.75 1.5 0.083 0.0916018258426967 0.0373455235410472 1.1849 0.7479 1273679 ChemDiv3_000221 CCN(CC)CCOc1ccc2nc(sc2c1)N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K02 compound treatment 0.5 0.638 0.85 0.1 0.188 0.18 -0.111 -0.102398174157303 -0.041747131002812 0.5731 0.6567 1202625 ChemDiv3_000222 OCCC1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K03 compound treatment 4.333 4.47 2.35 0.308 0.396 0.38 2.0 2.0086018258427 0.556067194301071 1.8991 0.7767 1450413 ChemDiv3_000223 CS(=O)(=O)CS(=O)(=O)C1=C(C2CCN1CC2)N3CCOCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K04 compound treatment 2.6 2.74 2.09 2.727 2.81 1.51 0.7 0.708601825842697 0.288892780518166 2.2427 0.8653 1353143 ChemDiv3_000224 CC(C)N(C(C)C)C(=O)Cn1ccc(=N)c2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K05 compound treatment 0.333 0.471 0.63 0.357 0.445 0.43 0.4 0.408601825842697 0.166584551842096 0.7081 0.9073 3117617 ChemDiv3_000225 CCCCc1ccc(CC(=O)O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K06 compound treatment -0.3 -0.162 -0.22 -0.5 -0.412 -0.4 -0.273 -0.264398174157303 -0.10779357448789 -0.4179 -0.8951 3019901 ChemDiv3_000226 CC[n+]1cccc(c1)c2nc3ccccc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K07 compound treatment -0.609 -0.471 -0.63 -0.185 -0.0972 -0.09 0.273 0.281601825842697 0.114807401702559 -0.3518 -0.5435 1058991 ChemDiv3_000227 CCc1ccc(CC(=S)N2CCOCC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K08 compound treatment 8.0 8.14 2.6 1.5 1.59 1.24 1.6 1.6086018258427 0.510323922271741 2.5139 0.8586 1049850 ChemDiv3_000228 C(N1CCN(CC1)c2ccccc2)N3CCN(CC3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K09 compound treatment 0.471 0.609 0.81 1.417 1.5 1.22 2.2 2.2086018258427 0.575045096060972 1.5036 0.9566 1529951 ChemDiv3_000229 COc1ccc2N(C)C(=O)C(C)(CC#N)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K10 compound treatment 3.412 3.55 2.23 2.667 2.75 1.5 6.308 6.3166018258427 0.75080156465072 2.5873 0.9268 3117618 ChemDiv3_000230 NC(=O)c1cc[n+](CC(=O)N(CC=C)CC=C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K11 compound treatment -0.571 -0.433 -0.58 -0.25 -0.162 -0.16 -0.524 -0.515398174157303 -0.210124792480203 -0.5464 -0.8593 1049796 ChemDiv3_000231 C[n+]1ccc(cc1)c2cc[n+](C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K12 compound treatment 24.6 24.7 2.92 -0.093 -0.00517 -0.01 11.538 11.5466018258427 0.821353808138274 2.1577 0.7111 3117619 ChemDiv3_000232 O/N=C/c1ccc[n+](C/C=C/c2ccccc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K13 compound treatment 2.778 2.92 2.13 0.4 0.488 0.47 1.5 1.5086018258427 0.496834224667043 1.7869 0.8 1377603 ChemDiv3_000233 Cc1cccc(NC(=O)c2cccc(c2)C(=O)Nc3cccc(C)c3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K14 compound treatment 0.182 0.32 0.43 1.571 1.66 1.26 0.0 0.00860182584269665 0.00350691360733426 0.9781 0.7334 3117620 ChemDiv3_000234 NC(=O)NC(=O)C[n+]1ccc(/C=N/O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K15 compound treatment 0.667 0.805 1.08 1.364 1.45 1.2 0.3 0.308601825842697 0.125815142283405 1.3853 0.8578 1086380 ChemDiv3_000235 Brc1ccc(cc1)S(=O)(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K16 compound treatment 7.727 7.86 2.59 6.692 6.78 1.82 -0.222 -0.213398174157303 -0.0870011756129582 2.4973 0.7883 3117621 ChemDiv3_000236 OC(=O)CN(CCc1ccccc1)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K17 compound treatment 0.688 0.826 1.1 3.3 3.39 1.58 1.625 1.6336018258427 0.513550442571641 1.8473 0.9253 1677145 ChemDiv3_000237 O=C1C(C(C2C(=O)c3ccccc3C2=O)c4ccccc4)C(=O)c5ccccc15 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K18 compound treatment 0.091 0.229 0.31 0.308 0.396 0.38 -0.044 -0.0353981741573033 -0.0144316265984895 0.3894 0.794 1190677 ChemDiv3_000238 CCN(CC)c1ccc2cc(C(=O)Nc3ccccc3)c(=N)oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K19 compound treatment 0.0 0.138 0.18 0.133 0.221 0.21 0.25 0.258601825842697 0.10543043750406 0.2906 0.9648 3019902 ChemDiv3_000239 CCC(=O)c1ccc2cc(OC)ccc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K20 compound treatment 6.143 6.28 2.5 7.0 7.09 1.84 3.167 3.1756018258427 0.643431268714035 2.8757 0.9075 1231229 ChemDiv3_000240 CCCCC(N1C(=O)c2ccccc2C1=O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K21 compound treatment 4.222 4.36 2.34 6.273 6.36 1.8 3.5 3.5086018258427 0.660872122012263 2.7728 0.9163 1111942 ChemDiv3_000241 CN(C)CCC(=O)c1ccc(Br)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K22 compound treatment 9.909 10.0 2.68 2.778 2.87 1.51 6.769 6.7776018258427 0.760107496435601 2.8572 0.9024 3019922 ChemDiv3_000242 Cc1cc(NC(=O)c2ccc(N)cc2)c(N)cc1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K23 mock treatment -0.214 -0.0763 -0.1 9.6 9.69 1.92 0.238 0.246601825842697 0.100538108357017 1.1079 0.5753 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 K24 mock treatment 0.48 0.618 0.83 -0.135 -0.0472 -0.05 -0.077 -0.0683981741573033 -0.0278855317528573 0.4342 0.5248 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L01 compound treatment 8.833 8.97 2.64 4.889 4.98 1.72 5.818 5.8266018258427 0.739758259727702 2.9451 0.91 3117622 ChemDiv3_000243 CC(=O)Nc1ccc(NC(=O)/C=N/O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L02 compound treatment 4.889 5.03 2.4 2.625 2.71 1.49 5.625 5.6336018258427 0.735030833731316 2.6731 0.9145 3117623 ChemDiv3_000244 O=C(C[n+]1cccc(c1)C(=O)Nc2ccccc2)c3ccc(cc3)N4C(=O)c5ccccc5C4=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L03 compound treatment 1.818 1.96 1.88 -0.05 0.0378 0.04 1.636 1.6446018258427 0.514952537413653 1.4063 0.7198 3019923 ChemDiv3_000245 CC1(C)CC(CC(C)(C)N1)NC(=O)/C=C/C(=O)NC2CC(C)(C)NC(C)(C)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L04 compound treatment 2.3 2.44 2.02 -0.125 -0.0372 -0.04 8.545 8.5536018258427 0.788765822556049 1.6015 0.7381 1260714 ChemDiv3_000246 CC(C)(C)c1ccc(O)c(CN2CCN(CC2)c3ccccc3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L05 compound treatment 0.167 0.305 0.41 0.133 0.221 0.21 0.0 0.00860182584269665 0.00350691360733426 0.3606 0.7839 3019924 ChemDiv3_000247 CC(C)N1C(=O)N(C(=CC1(C)C)C)c2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L06 compound treatment 10.071 10.2 2.68 10.25 10.3 1.94 5.417 5.4256018258427 0.729666326838715 3.0868 0.9116 1635573 ChemDiv3_000248 COc1ccc(cc1CN2CCOCC2)C(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L07 compound treatment 3.0 3.14 2.17 3.9 3.99 1.65 0.667 0.675601825842697 0.275438875363799 2.3602 0.863 1417227 ChemDiv3_000249 C1CN(CCO1)c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L08 compound treatment -0.125 0.0127 0.02 6.053 6.14 1.79 4.5 4.5086018258427 0.701944952424573 1.4503 0.7531 3019925 ChemDiv3_000250 Brc1ccc(cc1)N(CN2C(=O)c3ccccc3C2=O)C(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L09 compound treatment 16.235 16.4 2.82 5.25 5.34 1.75 8.571 8.5796018258427 0.789119181955497 3.093 0.9069 1196316 ChemDiv3_000251 COc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccnc3OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L10 compound treatment 10.273 10.4 2.69 11.3 11.4 1.96 7.968 7.9766018258427 0.780492837591148 3.1331 0.9173 1401655 ChemDiv3_000252 CCSC1=C(C#N)C(C(=C(C)N1)C(=O)Nc2ccccc2)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L11 compound treatment -1.037 -0.899 -1.2 -1.447 -1.36 -1.32 -1.087 -1.0783981741573 -0.439656568295629 -1.7077 -0.9302 1010418 ChemDiv3_000253 Oc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L12 compound treatment 1.933 2.07 1.92 3.568 3.66 1.61 3.433 3.4416018258427 0.657548179789143 2.4193 0.9333 1538510 ChemDiv3_000254 CCOC(=O)n1c(=O)oc2cc(Cl)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L13 compound treatment 2.6 2.74 2.09 7.286 7.37 1.85 2.1 2.1086018258427 0.56583064719889 2.5998 0.9135 1642025 ChemDiv3_000255 CCOC(=O)Nc1cc(=O)c2ccccc2o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L14 compound treatment 4.3 4.44 2.35 0.429 0.517 0.5 1.333 1.3416018258427 0.471975266675781 1.9161 0.7836 1641183 ChemDiv3_000256 O=C(COC(=O)c1cc2ccccc2oc1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L15 compound treatment -0.1 0.0377 0.05 -0.375 -0.287 -0.28 -0.1 -0.0913981741573034 -0.037262495951356 -0.153 -0.5367 3019926 ChemDiv3_000257 O/N=C(\c1ccccc1)/C2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L16 compound treatment 8.417 8.55 2.62 2.444 2.53 1.46 0.2 0.208601825842697 0.0850457327247149 2.4047 0.8014 3117624 ChemDiv3_000258 CC[n+]1c(/C=C\2/CC(C)(C)CC(=C2)C)oc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L17 compound treatment 0.167 0.305 0.41 -0.071 0.0168 0.02 0.0 0.00860182584269665 0.00350691360733426 0.2466 0.6049 1920076 ChemDiv3_000259 Cc1cc(C)c2ccc(/C=N/O)nc2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L18 compound treatment 7.333 7.47 2.57 6.25 6.34 1.8 2.6 2.6086018258427 0.607286788533058 2.8753 0.8992 3117625 ChemDiv3_000260 CC[n+]1c(/C=C/2\CC(C)CC(=C2)C)sc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L19 compound treatment 19.455 19.6 2.87 18.238 18.3 2.06 5.0 5.0086018258427 0.717962705295013 3.2578 0.9047 1315100 ChemDiv3_000261 CSc1nc2ccccc2n1CN(C)Cc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L20 compound treatment 0.25 0.388 0.52 0.111 0.199 0.19 9.273 9.2816018258427 0.798100748460551 0.8711 0.8973 1305784 ChemDiv3_000262 COC(=O)c1cccc(n1)C(=O)Oc2ccc(OC(=O)c3cccc(n3)C(=O)OC)c(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L21 compound treatment 0.283 0.421 0.56 3.385 3.47 1.59 3.667 3.6756018258427 0.668792154393281 1.6301 0.8975 1433025 ChemDiv3_000263 Cc1cc(cc(C)c1N)C2(CCCCC2)c3cc(C)c(N)c(C)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L22 compound treatment 2.737 2.87 2.12 11.458 11.5 1.96 11.909 11.9176018258427 0.824527749354568 2.8318 0.9431 1464584 ChemDiv3_000264 CN(C)c1ccc(cc1)C(O)C(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L23 mock treatment -0.08 0.0577 0.08 0.265 0.353 0.34 0.36 0.368601825842697 0.150276788018619 0.3285 0.862 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 L24 mock treatment -0.167 -0.0293 -0.04 0.25 0.338 0.33 0.108 0.116601825842697 0.0475378759307198 0.1937 0.5819 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M01 compound treatment 0.875 1.01 1.35 2.364 2.45 1.45 1.9 1.9086018258427 0.54570081042916 1.9314 0.9401 1660133 ChemDiv3_000265 CC1=CC(=O)OC1Cc2ccc3ccccc3n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M02 compound treatment -0.069 0.0687 0.09 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 0.0533 0.5794 1710588 ChemDiv3_000266 CC(=O)Nc1nc(cs1)C2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M03 compound treatment 0.571 0.709 0.95 2.333 2.42 1.44 0.444 0.452601825842697 0.184523092047919 1.485 0.8565 3117626 ChemDiv3_000267 C/N=C\1/S/C(=C\c2cn(CC(=O)O)c3ccccc23)/C(=O)N1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M04 compound treatment 1.875 2.01 1.9 -0.125 -0.0372 -0.04 0.8 0.808601825842697 0.329662190076857 1.2679 0.6566 3019928 ChemDiv3_000268 CC(C)(C)NC(=O)C[n+]1cccc(/C=N/O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M05 compound treatment 1.75 1.89 1.86 0.143 0.231 0.22 0.889 0.897601825842697 0.365946964584091 1.415 0.7408 3117629 ChemDiv3_000269 CC(=O)OC1CCC(CC1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M06 compound treatment 0.75 0.888 1.19 -0.091 -0.00317 0.0 0.714 0.722601825842697 0.294600497856383 0.8534 0.698 3019929 ChemDiv3_000270 CC(=O)Nc1sc2CCCCc2c1SC#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M07 compound treatment -0.125 0.0127 0.02 0.1 0.188 0.18 -0.143 -0.134398174157303 -0.0547933420615929 0.0832 0.4361 3117630 ChemDiv3_000271 CCC1(CC)C(=[N+](C)c2ccccc21)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M08 compound treatment -0.632 -0.494 -0.66 -0.737 -0.649 -0.63 -0.6 -0.591398174157303 -0.241109543744808 -0.8836 -0.9367 1692026 ChemDiv3_000272 CC1(C)CC(CC(C)(C)N1)NC(=O)c2ccccc2C(=O)NC3CC(C)(C)NC(C)(C)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M09 compound treatment 7.2 7.34 2.56 3.222 3.31 1.57 1.25 1.2586018258427 0.458373540044795 2.6527 0.872 3019876 ChemDiv3_000273 CC[n+]1c(C)sc(c1c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M10 compound treatment 6.857 6.99 2.54 0.286 0.374 0.36 1.875 1.8836018258427 0.543007992127937 1.9917 0.7581 3117631 ChemDiv3_000274 NC(=O)c1ccc[n+](CC(=O)N2CCCCC2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M11 compound treatment 3.778 3.92 2.28 2.0 2.09 1.37 5.286 5.2946018258427 0.726132883936951 2.5308 0.9162 1141301 ChemDiv3_000275 COC(=O)Nc1ccc(cc1)S(=O)(=O)N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M12 compound treatment 9.231 9.37 2.65 9.889 9.98 1.93 16.111 16.1196018258427 0.852616506500345 3.1361 0.9258 3117632 ChemDiv3_000276 O/N=C/c1cc[n+](CCC(=O)NCc2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M13 compound treatment 1.0 1.14 1.52 3.444 3.53 1.6 0.486 0.494601825842697 0.201646244062569 1.9176 0.8654 3019878 ChemDiv3_000277 Cc1cccc(NC(=O)/C=C/c2ccccc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M14 compound treatment 0.111 0.249 0.33 0.35 0.438 0.42 0.267 0.275601825842697 0.112361237129037 0.5016 0.9114 3117633 ChemDiv3_000278 OC(=O)c1ccccc1NC(=O)C[n+]2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M15 compound treatment 1.636 1.77 1.82 0.909 0.997 0.97 0.778 0.786601825842697 0.320692919973945 1.7937 0.86 1048436 ChemDiv3_000279 O=C(Nc1ccccc1)C2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M16 compound treatment 7.25 7.39 2.57 4.111 4.2 1.66 1.0 1.0086018258427 0.411201009194237 2.6798 0.8684 1410422 ChemDiv3_000280 CCNc1c(N)c(=O)oc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M17 compound treatment 0.625 0.763 1.02 -0.2 -0.112 -0.11 0.111 0.119601825842697 0.0487609582174805 0.5541 0.5398 3019903 ChemDiv3_000281 Nc1nonc1c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M18 compound treatment -0.125 0.0127 0.02 -0.333 -0.245 -0.24 -0.167 -0.158398174157303 -0.0645780003556786 -0.1645 -0.6673 3019904 ChemDiv3_000282 CC(C)C1=CCC(C)/C(=C\c2ccc(Cl)cc2)/C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M19 compound treatment 0.0 0.138 0.18 -0.364 -0.276 -0.27 1.111 1.1196018258427 0.433412246022565 0.2021 0.3732 1010017 ChemDiv3_000283 O=C1C=CC(=O)N1c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M20 compound treatment 0.0 0.138 0.18 -0.167 -0.0792 -0.08 -0.182 -0.173398174157303 -0.0706934117894821 0.0212 0.1002 1922526 ChemDiv3_000284 Brc1ccccc1c2nc3ccccc3c4nc5ccccc5n24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M21 compound treatment 1.0 1.14 1.52 0.5 0.588 0.57 1.375 1.3836018258427 0.478526655735825 1.4829 0.876 1409537 ChemDiv3_000285 Nc1ccc(cc1)C(=O)CC(=O)Nc2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M22 compound treatment -0.111 0.0267 0.04 -0.125 -0.0372 -0.04 -0.143 -0.134398174157303 -0.0547933420615929 -0.0318 -0.4263 1104285 ChemDiv3_000286 OC(=O)c1cc2ccc3cccc4ccc(c1)c2c34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M23 mock treatment 0.111 0.249 0.33 0.273 0.361 0.35 0.0 0.00860182584269665 0.00350691360733426 0.3957 0.8204 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 M24 mock treatment 0.0 0.138 0.18 0.143 0.231 0.22 -0.286 -0.277398174157303 -0.11309359773052 0.17 0.5469 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N01 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.4092 0.7639 3019905 ChemDiv3_000287 C/C(=C/C(=O)O)/C=C/c1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N02 compound treatment 0.75 0.888 1.19 1.0 1.09 1.05 0.778 0.786601825842697 0.320692919973945 1.4784 0.9133 1113098 ChemDiv3_000288 O=C(Oc1ccccc1OC(=O)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N03 compound treatment 2.375 2.51 2.04 3.909 4.0 1.65 3.909 3.9176018258427 0.679429040447574 2.5201 0.9308 1455237 ChemDiv3_000289 S=C1NCN(CN1)C2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N04 compound treatment 0.875 1.01 1.35 1.273 1.36 1.17 0.769 0.777601825842697 0.317023673113663 1.6376 0.9026 1652365 ChemDiv3_000290 CC(C)c1cc(CN2CCN(CC2)c3ccccc3)c(O)c(CN4CCN(CC4)c5ccccc5)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N05 compound treatment 2.0 2.14 1.94 3.909 4.0 1.65 3.375 3.3836018258427 0.654598775801875 2.4487 0.9319 3019907 ChemDiv3_000291 CN(C)C/C(=N/O)/C(=O)Nc1ccc(C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N06 compound treatment 3.889 4.03 2.3 4.8 4.89 1.72 2.111 2.1196018258427 0.566870198119788 2.6466 0.9047 1498499 ChemDiv3_000292 COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)nc(OC)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N07 compound treatment -0.125 0.0127 0.02 0.1 0.188 0.18 -0.2 -0.191398174157303 -0.0780319055100464 0.0697 0.3511 1034347 ChemDiv3_000293 N#CCCn1nnc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N08 compound treatment 3.9 4.04 2.3 7.308 7.4 1.85 0.941 0.949601825842697 0.38714705755461 2.6185 0.8799 3117634 ChemDiv3_000294 CC(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccc4ccccc4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N09 compound treatment 0.146 0.284 0.38 2.25 2.34 1.42 -0.125 -0.116398174157303 -0.0474548483410286 1.014 0.6875 1051930 ChemDiv3_000295 C(c1ccccc1)n2ccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N10 compound treatment 2.929 3.07 2.15 0.417 0.505 0.49 1.5 1.5086018258427 0.496834224667043 1.8129 0.8006 1022496 ChemDiv3_000296 OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N11 compound treatment 6.455 6.59 2.52 1.375 1.46 1.2 1.25 1.2586018258427 0.458373540044795 2.414 0.8529 1579194 ChemDiv3_000297 CN(C)C(=O)c1ccc(Oc2ccc(cc2)C(=O)N(C)C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N12 compound treatment 0.077 0.215 0.29 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2168 0.7243 1676465 ChemDiv3_000298 Clc1ccc(cc1)C(=O)n2c(=O)oc3cc(Cl)ccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N13 compound treatment -0.333 -0.195 -0.26 -0.364 -0.276 -0.27 -0.154 -0.145398174157303 -0.0592779771130488 -0.3393 -0.8968 1542255 ChemDiv3_000299 CCOC(=O)c1c(O)cc(C)cc1Nc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N14 compound treatment -0.15 -0.0123 -0.02 1.0 1.09 1.05 -0.182 -0.173398174157303 -0.0706934117894821 0.5578 0.5283 3117635 ChemDiv3_000300 O=C(C[n+]1ccccc1)c2cc3ccccc3oc2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N15 compound treatment 0.125 0.263 0.35 -0.444 -0.356 -0.34 1.111 1.1196018258427 0.433412246022565 0.2539 0.3871 1382153 ChemDiv3_000301 O=C1N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N16 compound treatment 4.5 4.64 2.37 0.0 0.0878 0.09 4.25 4.2586018258427 0.69295731195508 1.816 0.7358 1667966 ChemDiv3_000302 O=C(Nc1ccc(cc1)c2nc3cc(NC(=O)C4CCCCC4)ccc3o2)C5CCCCC5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N17 compound treatment 0.125 0.263 0.35 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.1739 0.4896 3019932 ChemDiv3_000303 COC(=O)c1cc2cc(Br)ccc2oc1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N18 compound treatment -0.333 -0.195 -0.26 -0.3 -0.212 -0.21 0.0 0.00860182584269665 0.00350691360733426 -0.2673 -0.8046 1508788 ChemDiv3_000304 CC(=O)Nc1ccc2oc3ccccc3c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N19 compound treatment 3.75 3.89 2.28 -0.174 -0.0862 -0.08 0.111 0.119601825842697 0.0487609582174805 1.2969 0.5681 3019933 ChemDiv3_000305 NC(=O)CSc1nc2ccccc2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N20 compound treatment 3.7 3.84 2.27 0.889 0.977 0.95 0.917 0.925601825842697 0.377362399260524 2.077 0.8335 1682374 ChemDiv3_000306 COC(=O)c1cccc(n1)C(=O)Nc2ccc(F)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N21 compound treatment 2.75 2.89 2.12 -0.286 -0.198 -0.19 -0.222 -0.213398174157303 -0.0870011756129582 1.0632 0.499 1467868 ChemDiv3_000307 Cc1ccc(NC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N22 compound treatment 0.143 0.281 0.38 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.1878 0.4955 3019936 ChemDiv3_000308 O=C/1OC(=N\C1=C/c2ccco2)c3ccc(cc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N23 mock treatment -0.182 -0.0443 -0.06 -0.095 -0.00717 -0.01 0.222 0.230601825842697 0.0940150028276267 0.0161 0.1444 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 N24 mock treatment -0.222 -0.0843 -0.11 0.2 0.288 0.28 1.087 1.0956018258427 0.428794206569173 0.3434 0.6558 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O01 compound treatment -0.1 0.0377 0.05 0.2 0.288 0.28 -0.3 -0.291398174157303 -0.118801315068737 0.1214 0.3953 3117636 ChemDiv3_000309 NNc1nc(cc(n1)c2ccccc2O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O02 compound treatment 1.813 1.95 1.88 0.111 0.199 0.19 1.778 1.7866018258427 0.532147374247189 1.5052 0.7658 3019937 ChemDiv3_000310 CCCc1[nH]c(Br)nc1c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O03 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 -0.182 -0.173398174157303 -0.0706934117894821 0.0637 0.3229 1573334 ChemDiv3_000311 COc1nsnc1N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O04 compound treatment 0.561 0.699 0.93 6.0 6.09 1.79 4.143 4.1516018258427 0.688880280769389 1.9706 0.9236 3117637 ChemDiv3_000312 CN(C)C(=O)C[n+]1cccc(/C=N/O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O05 compound treatment 2.0 2.14 1.94 1.947 2.03 1.36 0.235 0.243601825842697 0.0993150260702565 1.9633 0.8277 1280359 ChemDiv3_000313 CCCCC1CCC(CC1)c2ccc(cc2)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O06 compound treatment -0.2 -0.0623 -0.08 -0.583 -0.495 -0.48 -0.357 -0.348398174157303 -0.14203987851719 -0.4069 -0.8027 3019939 ChemDiv3_000314 C[n+]1ccccc1c2nc3ccccc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O07 compound treatment 0.071 0.209 0.28 -0.714 -0.626 -0.61 0.0 0.00860182584269665 0.00350691360733426 -0.187 -0.2801 1372721 ChemDiv3_000315 CCCCC1CCC(CC1)C(=O)Oc2ccc(OCC)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O08 compound treatment 2.273 2.41 2.01 1.429 1.52 1.22 0.455 0.463601825842697 0.189007727099375 1.9762 0.8365 1559693 ChemDiv3_000316 CCOC(=O)c1[nH]c2ccc(OCC)cc2c1CCCN3C(=O)c4ccccc4C3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O09 compound treatment 0.556 0.694 0.93 3.9 3.99 1.65 3.938 3.9466018258427 0.680642571896119 1.8783 0.9356 1672292 ChemDiv3_000317 COC(=O)c1ccc2n(CCO)c(C)nc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O10 compound treatment 4.462 4.6 2.36 1.909 2.0 1.35 2.143 2.1516018258427 0.569857227649054 2.4742 0.8894 3117638 ChemDiv3_000318 CC(C)(C)CC[n+]1ccc(cc1)C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O11 compound treatment -0.818 -0.68 -0.91 -0.8 -0.712 -0.69 0.222 0.230601825842697 0.0940150028276267 -0.8689 -0.7588 3019783 ChemDiv3_000319 CN1C(N(C)c2ccccc12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O12 compound treatment 23.833 24.0 2.91 0.875 0.963 0.93 7.4 7.4086018258427 0.771440604372067 2.6659 0.845 3019784 ChemDiv3_000320 CC(C)(C)CC[n+]1ccc(/C=N/O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O13 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 -0.333 -0.324398174157303 -0.132255220223104 0.2188 0.5497 1564111 ChemDiv3_000321 Cc1ccc(cc1)C(=O)c2ccc(Oc3ccccc3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O14 compound treatment 0.125 0.263 0.35 -0.111 -0.0232 -0.02 0.154 0.162601825842697 0.0662918043277173 0.2281 0.6369 1011033 ChemDiv3_000322 Cc1nc(N)c(nc1C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O15 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.1313 0.6341 1628748 ChemDiv3_000323 CN(CC(=O)C1=C(C(=O)c2ccccc2C1=O)c3ccc(Br)cc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O16 compound treatment 2.143 2.28 1.98 0.0 0.0878 0.09 0.4 0.408601825842697 0.166584551842096 1.2888 0.6478 1540210 ChemDiv3_000324 Nc1c(N2CCOCC2)c3ccccc3oc1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O17 compound treatment -0.125 0.0127 0.02 -0.3 -0.212 -0.21 0.455 0.463601825842697 0.189007727099375 3.0E-4 0.0011 1072203 ChemDiv3_000325 CCCn1c2ccccc2c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O18 compound treatment -0.125 0.0127 0.02 -0.273 -0.185 -0.18 -0.5 -0.491398174157303 -0.200340134186117 -0.2094 -0.7773 3019785 ChemDiv3_000326 COc1ccc(/C=C/2\C(C)CC=C(C(C)C)C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O19 compound treatment 5.167 5.3 2.43 3.8 3.89 1.64 2.778 2.7866018258427 0.619665850334557 2.7047 0.9035 1084080 ChemDiv3_000327 CC[n+]1ccc(C)c2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O20 compound treatment 1.0 1.14 1.52 1.5 1.59 1.24 -0.1 -0.0913981741573034 -0.037262495951356 1.5736 0.8013 1594899 ChemDiv3_000328 COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O21 compound treatment 0.9 1.04 1.39 1.0 1.09 1.05 0.5 0.508601825842697 0.207353961400786 1.5287 0.8715 1181132 ChemDiv3_000329 O=C(NCC1(CC2CC3CC(C2)C1)C3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O22 compound treatment 7.4 7.54 2.57 4.0 4.09 1.65 3.333 3.3416018258427 0.652419803195675 2.8178 0.9007 1124218 ChemDiv3_000330 CCc1nc(C)ccc1OCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O23 mock treatment 0.429 0.567 0.76 0.375 0.463 0.45 -0.143 -0.134398174157303 -0.0547933420615929 0.6645 0.7535 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 O24 mock treatment -0.286 -0.148 -0.2 0.286 0.374 0.36 -0.071 -0.0623981741573033 -0.0254393671793359 0.0798 0.1931 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P01 compound treatment 2.923 3.06 2.15 2.0 2.09 1.37 2.077 2.0856018258427 0.563635515548858 2.3611 0.9029 1003174 ChemDiv3_000331 CC(O)c1ccc(Oc2ccc(cc2)C(C)O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P02 compound treatment 2.333 2.47 2.03 0.375 0.463 0.45 0.0 0.00860182584269665 0.00350691360733426 1.4323 0.6892 3019787 ChemDiv3_000332 CN(C)c1ccc(/C=N/c2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P03 compound treatment 5.9 6.04 2.49 0.474 0.562 0.54 1.636 1.6446018258427 0.514952537413653 2.0461 0.7883 1340347 ChemDiv3_000333 CC(C)(C)c1cc(CN2CCN(CCC#N)CC2)cc(c1O)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P04 compound treatment 1.417 1.55 1.73 0.3 0.388 0.38 4.143 4.1516018258427 0.688880280769389 1.6155 0.8489 3019803 ChemDiv3_000334 COc1cccc2s/c(=N/C(=O)CC3(CC4CC5CC(C4)C3)C5)/n(C)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P05 compound treatment 0.533 0.671 0.9 0.688 0.776 0.75 0.222 0.230601825842697 0.0940150028276267 1.0056 0.857 1922875 ChemDiv3_000335 CCN(CC)C(=O)C1(CC2CC3C1)CC(C2)CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P06 compound treatment 1.471 1.61 1.76 2.05 2.14 1.38 0.615 0.623601825842697 0.25423878239328 1.9598 0.8708 3117639 ChemDiv3_000336 O/N=C/c1cccc[n+]1CC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P07 compound treatment 11.25 11.4 2.72 10.261 10.3 1.94 2.727 2.7356018258427 0.61622633949018 3.0416 0.8968 1035295 ChemDiv3_000337 CC(C)(C)N1C(=O)c2ccccc2C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P08 compound treatment 0.5 0.638 0.85 0.167 0.255 0.25 0.133 0.141601825842697 0.0577302283203924 0.6679 0.7511 1005478 ChemDiv3_000338 Nc1ccc(Oc2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P09 compound treatment 0.139 0.277 0.37 3.769 3.86 1.63 -0.419 -0.410398174157303 -0.167316912443578 1.0597 0.6298 1734538 ChemDiv3_000339 OC(=O)CCNC(=O)c1ccco1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P10 compound treatment -0.685 -0.547 -0.73 -0.167 -0.0792 -0.08 1.0 1.0086018258427 0.411201009194237 -0.2293 -0.272 3117642 ChemDiv3_000340 CN(C)c1ccc(/C=C/2\CCC/C(=C\c3ccccc3)/C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P11 compound treatment 0.511 0.649 0.87 0.615 0.703 0.68 1.821 1.8296018258427 0.537044972505813 1.2036 0.9816 1511725 ChemDiv3_000341 COC(=O)c1ccc2C(=O)N(C(=O)c2c1)c3cccc(c3)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P12 compound treatment 5.611 5.75 2.46 7.327 7.41 1.85 11.167 11.1756018258427 0.818026456055147 2.9625 0.9294 1287341 ChemDiv3_000342 O=S(=O)(N1CCOCC1)c2cccc(c2)S(=O)(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P13 compound treatment 0.2 0.338 0.45 -0.2 -0.112 -0.11 -0.091 -0.0823981741573033 -0.0335932490910739 0.1785 0.3835 1166133 ChemDiv3_000343 CN(C)CCOC(=O)c1ccc2n(CCN(C)C)c(C)c(C)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P14 compound treatment 3.083 3.22 2.18 0.25 0.338 0.33 -0.2 -0.191398174157303 -0.0780319055100464 1.4032 0.6358 1920545 ChemDiv3_000344 O=c1cc([nH]c(=S)[nH]1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P15 compound treatment 0.3 0.438 0.59 -0.151 -0.0632 -0.06 0.083 0.0916018258426967 0.0373455235410472 0.324 0.5497 3117643 ChemDiv3_000345 Oc1ccc(Br)cc1/C=N\CC2(CC3CC4CC(C3)CC2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P16 compound treatment 11.714 11.9 2.73 -0.303 -0.215 -0.21 18.0 18.0086018258427 0.862003844548325 1.9523 0.6806 1350693 ChemDiv3_000346 Nc1ccc(CCc2nc3ccccc3[nH]2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P17 compound treatment 0.0 0.138 0.18 0.154 0.242 0.23 -0.154 -0.145398174157303 -0.0592779771130488 0.2072 0.6824 1509469 ChemDiv3_000347 CCN(CC)C(=O)c1cc(nc2ccccc12)c3cc(C(=O)N(CC)CC)c4ccccc4n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P18 compound treatment 17.0 17.1 2.83 15.083 15.2 2.02 5.5 5.5086018258427 0.731842037241079 3.2248 0.9069 3019852 ChemDiv3_000348 O/N=C(\Cn1cncn1)/c2ccc(Cl)cc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P19 compound treatment 3.125 3.26 2.19 1.643 1.73 1.28 0.9 0.908601825842697 0.370431599635547 2.2187 0.8652 1127886 ChemDiv3_000349 C(Cc1nc2ccccc2o1)Cc3nc4ccccc4o3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P20 compound treatment 16.5 16.6 2.82 11.467 11.6 1.96 3.0 3.0086018258427 0.633728996168941 3.1296 0.8949 1524725 ChemDiv3_000350 COC(=O)c1cccc(n1)C(=O)Nc2cnc3ccccc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P21 compound treatment 15.4 15.5 2.81 10.533 10.6 1.94 5.833 5.8416018258427 0.740116160168753 3.169 0.9074 1740437 ChemDiv3_000351 OC(CNCc1ccccc1)C2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P22 compound treatment 1.667 1.8 1.83 1.6 1.69 1.27 3.438 3.4466018258427 0.657799271084442 2.1719 0.934 3019853 ChemDiv3_000352 Brc1ccc(cc1)S(=O)(=O)/N=C(\Oc2ccccc2)/c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P23 mock treatment 1.417 1.55 1.73 2.9 2.99 1.53 -0.267 -0.258398174157303 -0.105347409914369 1.8241 0.7878 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2001 P24 mock treatment 0.513 0.651 0.87 -0.231 -0.143 -0.14 -0.167 -0.158398174157303 -0.0645780003556786 0.3849 0.4358 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A01 compound treatment 0.9 1.04 1.39 1.74 1.83 1.31 0.654 0.662601825842697 0.270138852121169 1.7132 0.889 3117644 ChemDiv3_000353 Brc1ccc(cc1)S(=O)(=O)NC(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A02 compound treatment 0.111 0.249 0.33 -0.292 -0.204 -0.2 0.375 0.383601825842697 0.156392199452423 0.1681 0.4029 1625003 ChemDiv3_000354 NS(=O)(=O)c1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A03 compound treatment 0.455 0.593 0.79 1.231 1.32 1.15 0.444 0.452601825842697 0.184523092047919 1.2279 0.8717 1914243 ChemDiv3_000355 O=C(Oc1ccc2ccccc2c1)/C=C/c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A04 compound treatment 2.375 2.51 2.04 2.778 2.87 1.51 0.5 0.508601825842697 0.207353961400786 2.1709 0.852 1922486 ChemDiv3_000356 O=C/1NC(=S)S\C1=C\Nc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A05 compound treatment 0.5 0.638 0.85 0.8 0.888 0.86 0.222 0.230601825842697 0.0940150028276267 1.0428 0.8587 1148913 ChemDiv3_000357 CC(C)(C)NC(=O)c1ccc2C(=O)c3ccccc3-c4onc1c42 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A06 compound treatment 0.833 0.971 1.3 1.4 1.49 1.21 1.0 1.0086018258427 0.411201009194237 1.6851 0.9253 1082370 ChemDiv3_000358 NCCSC1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A07 compound treatment 0.111 0.249 0.33 0.182 0.27 0.26 -0.043 -0.0343981741573033 -0.0140239325029026 0.3347 0.7911 1561720 ChemDiv3_000359 Cc1ccc2nc(cc(C(=O)Nc3ccccc3)c2c1)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A08 compound treatment 0.111 0.249 0.33 0.091 0.179 0.17 -0.182 -0.173398174157303 -0.0706934117894821 0.2511 0.6583 1739494 ChemDiv3_000360 CC(=O)Nc1c(N)c2ccccc2oc1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A09 compound treatment 1.875 2.01 1.9 1.667 1.75 1.29 0.2 0.208601825842697 0.0850457327247149 1.8926 0.8227 1726014 ChemDiv3_000361 C(CN1CCN(CC1)C(c2ccccc2)c3ccccc3)Cc4c[nH]c5ccccc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A10 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.5057 0.7238 1003179 ChemDiv3_000362 COc1ccc(cc1)C(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A11 compound treatment 0.125 0.263 0.35 0.455 0.543 0.53 0.375 0.383601825842697 0.156392199452423 0.5965 0.916 1574213 ChemDiv3_000363 COc1ccc(cc1)S(=O)(=O)NC2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A12 compound treatment 2.4 2.54 2.05 0.5 0.588 0.57 2.857 2.8656018258427 0.624834318324585 1.8701 0.8451 3117645 ChemDiv3_000364 COc1ccc(/C=N/c2ccc(cc2)C(=O)N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A13 compound treatment 1.091 1.23 1.57 2.127 2.21 1.4 0.286 0.294601825842697 0.120107424945189 1.7863 0.8467 3019887 ChemDiv3_000365 O/N=C(/c1ccccc1)\c2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A14 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 0.308 0.316601825842697 0.1290766950481 0.3696 0.9313 1478079 ChemDiv3_000366 Fc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A15 compound treatment -0.091 0.0467 0.06 0.846 0.934 0.9 0.889 0.897601825842697 0.365946964584091 0.7694 0.7871 3117646 ChemDiv3_000367 Cn1c2ccc(/N=C/c3ccccc3O)cc2c4nc5ccccc5nc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A16 compound treatment 0.75 0.888 1.19 2.444 2.53 1.46 0.0 0.00860182584269665 0.00350691360733426 1.5301 0.8132 1190781 ChemDiv3_000368 Cc1c(N=c2c(=O)c3ccccc3c2=O)c(=O)n(c4ccccc4)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A17 compound treatment 0.111 0.249 0.33 0.333 0.421 0.41 -0.125 -0.116398174157303 -0.0474548483410286 0.3998 0.7572 3019890 ChemDiv3_000369 CCOC(=O)n1c(=S)oc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A18 compound treatment 0.385 0.523 0.7 2.609 2.7 1.49 -0.091 -0.0823981741573033 -0.0335932490910739 1.2429 0.7561 1644186 ChemDiv3_000370 CCOC(=O)COc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A19 compound treatment 0.556 0.694 0.93 -0.154 -0.0662 -0.06 3.2 3.2086018258427 0.645267867210868 0.8709 0.7697 3117647 ChemDiv3_000371 COc1cccc(/C=N/c2cccc(NC(=O)c3ccc(F)cc3)c2)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A20 compound treatment -0.1 0.0377 0.05 0.083 0.171 0.17 0.0 0.00860182584269665 0.00350691360733426 0.1266 0.7321 1428551 ChemDiv3_000372 CCCC1(CCC2(CC1)c3ccc(C#N)cc3)CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A21 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2431 0.7083 3019912 ChemDiv3_000373 CC(C(=O)c1ccccc1)[n+]2ccc3ccccc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A22 compound treatment 3.111 3.25 2.19 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 1.3753 0.6267 3117648 ChemDiv3_000374 Cc1cccc(NC(=O)CN2C(=O)/C(=N\N)/c3ccccc23)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A23 mock treatment 0.111 0.249 0.33 0.364 0.452 0.44 -0.125 -0.116398174157303 -0.0474548483410286 0.4171 0.7563 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 A24 mock treatment -0.222 -0.0843 -0.11 0.143 0.231 0.22 -0.111 -0.102398174157303 -0.041747131002812 0.0399 0.1571 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B01 compound treatment 1.75 1.89 1.86 2.545 2.63 1.48 1.167 1.1756018258427 0.443821658477335 2.1838 0.9034 3117649 ChemDiv3_000375 CCOC(=O)c1ccc(/N=C/c2ccc3OCOc3c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B02 compound treatment -0.095 0.0427 0.06 0.909 0.997 0.97 0.3 0.308601825842697 0.125815142283405 0.6629 0.6798 1617961 ChemDiv3_000376 CC(C)OC(=O)CN1C(=O)c2ccc(cc2C1=O)C(=O)OC(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B03 compound treatment 0.905 1.04 1.39 -0.4 -0.312 -0.3 0.667 0.675601825842697 0.275438875363799 0.7892 0.5433 1656957 ChemDiv3_000377 CC1(CN2CN3C1)C(=O)C(C2)(C3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B04 compound treatment -0.25 -0.112 -0.15 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.1054 -0.6827 3117650 ChemDiv3_000378 COc1ccc(/C=C/2\C(C)CCC(C)(C(C)C)C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B05 compound treatment 1.111 1.25 1.58 0.125 0.213 0.21 0.333 0.341601825842697 0.139269047437773 1.1144 0.6947 1688345 ChemDiv3_000379 Oc1nc2SCCCn2c(=O)c1Cc3cc(Cl)cc(Cl)c3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B06 compound treatment 4.0 4.14 2.31 4.091 4.18 1.66 4.222 4.2306018258427 0.691904426180547 2.6944 0.9193 3020471 ChemDiv3_000380 COc1ccc(cc1)c2c(C)s/c(=N\c3ccc(C)cc3)/n2CC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B07 compound treatment 0.875 1.01 1.35 0.5 0.588 0.57 0.4 0.408601825842697 0.166584551842096 1.2064 0.8163 1735047 ChemDiv3_000381 CC(=O)Oc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccc3ccccc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B08 compound treatment 0.667 0.805 1.08 1.2 1.29 1.14 0.154 0.162601825842697 0.0662918043277173 1.3164 0.8399 3020472 ChemDiv3_000382 COc1ccc(/N=C/c2cn(nc2c3ccccc3)c4ccccc4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B09 compound treatment 5.5 5.64 2.46 -0.286 -0.198 -0.19 1.6 1.6086018258427 0.510323922271741 1.6017 0.6367 3020473 ChemDiv3_000383 CN(C)c1ccc(/C=N/c2cc(Br)c3OCCOc3c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B10 compound treatment 0.375 0.513 0.69 0.286 0.374 0.36 0.875 0.883601825842697 0.360239247245874 0.8127 0.9508 3020474 ChemDiv3_000384 O=C1NC(=O)C(=Cc2ccc(o2)c3ccccc3)C(=O)N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B11 compound treatment 0.7 0.838 1.12 0.0 0.0878 0.09 0.7 0.708601825842697 0.288892780518166 0.8624 0.7437 3117651 ChemDiv3_000385 C(CSc1nc2ccccc2n1CCOc3ccccc3)Oc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B12 compound treatment 0.9 1.04 1.39 -0.25 -0.162 -0.16 0.387 0.395601825842697 0.161284528599466 0.8033 0.5716 3020475 ChemDiv3_000386 Clc1ccc(/C=C/2\SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B13 compound treatment -0.25 -0.112 -0.15 -0.529 -0.441 -0.43 -0.5 -0.491398174157303 -0.200340134186117 -0.449 -0.9068 3117652 ChemDiv3_000387 CN1/C(=C\2/SC(=S)N(C2=O)c3ccccc3)/Sc4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B14 compound treatment 0.1 0.238 0.32 -0.182 -0.0942 -0.09 0.1 0.108601825842697 0.0442763231660246 0.1564 0.4688 1709090 ChemDiv3_000388 CC(C)(C)NC(=S)NC(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B15 compound treatment 0.267 0.405 0.54 -0.2 -0.112 -0.11 0.4 0.408601825842697 0.166584551842096 0.3458 0.6 1222580 ChemDiv3_000389 C(n1ccc2ccccc12)C3(OCCO3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B16 compound treatment 0.0 0.138 0.18 0.1 0.188 0.18 -0.2 -0.191398174157303 -0.0780319055100464 0.1662 0.615 3020476 ChemDiv3_000390 Cn1c[n+](C)cc1C(O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B17 compound treatment 1.625 1.76 1.82 0.111 0.199 0.19 2.0 2.0086018258427 0.556067194301071 1.4812 0.7756 3117653 ChemDiv3_000391 C(=N/c1ccc2ccccc2c1)\c3ccncc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B18 compound treatment 2.222 2.36 2.0 0.444 0.532 0.51 1.7 1.7086018258427 0.522904722455046 1.7547 0.8232 3117654 ChemDiv3_000392 CC1(C)Cc2ccccc2/C(=N/c3nc(cs3)c4ccccc4)/N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B19 compound treatment -0.1 0.0377 0.05 0.222 0.31 0.3 0.1 0.108601825842697 0.0442763231660246 0.2279 0.7412 1338386 ChemDiv3_000393 CCC1(CC2CC3(O)CC(O)(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B20 compound treatment 0.1 0.238 0.32 -0.25 -0.162 -0.16 0.25 0.258601825842697 0.10543043750406 0.1537 0.4155 1917487 ChemDiv3_000394 CC(/N=C/c1c(O)ccc2ccccc12)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B21 compound treatment 2.556 2.69 2.08 1.917 2.0 1.35 0.727 0.735601825842697 0.299900521099013 2.1558 0.8623 3117655 ChemDiv3_000395 S=C/1OC(=C\C1=C/N2CCCCC2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B22 compound treatment 2.889 3.03 2.15 1.5 1.59 1.24 2.625 2.6336018258427 0.609090470949453 2.3083 0.9038 3020477 ChemDiv3_000396 Cc1c(/N=C/2\SCC(=O)N2/N=C\c3ccc(Br)cc3)c(=O)n(c4ccccc4)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B23 mock treatment -0.273 -0.135 -0.18 0.273 0.361 0.35 -0.231 -0.222398174157303 -0.0906704224732404 0.0449 0.1113 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 B24 mock treatment 0.063 0.201 0.27 0.0 0.0878 0.09 -0.542 -0.533398174157303 -0.217463286200767 0.0784 0.2205 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C01 compound treatment 1.667 1.8 1.83 1.5 1.59 1.24 2.5 2.5086018258427 0.599843532031696 2.1212 0.9249 3117656 ChemDiv3_000397 O/N=C\1/C(=O)N(CC(=O)Nc2ccccc2)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C02 compound treatment 0.556 0.694 0.93 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.7263 0.7386 1329935 ChemDiv3_000398 O=C1N(CCC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C03 compound treatment 0.545 0.683 0.91 0.091 0.179 0.17 0.25 0.258601825842697 0.10543043750406 0.6877 0.7357 3020478 ChemDiv3_000399 Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C04 compound treatment 1.125 1.26 1.59 1.182 1.27 1.13 0.636 0.644601825842697 0.262800358400605 1.7242 0.8748 3117657 ChemDiv3_000400 Cc1cc(C)c2nc(NC(=O)c3ccc(C#N)cc3)sc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C05 compound treatment 1.333 1.47 1.7 0.9 0.988 0.96 1.8 1.8086018258427 0.534670078533928 1.8404 0.9113 1721945 ChemDiv3_000401 Cc1ccc2c(=O)c(coc2c1)C(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C06 compound treatment 0.8 0.938 1.25 1.526 1.61 1.25 0.75 0.758601825842697 0.309277485297512 1.6239 0.9037 1169311 ChemDiv3_000402 OC(=O)CSC1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C07 compound treatment 3.1 3.24 2.18 7.929 8.02 1.87 1.818 1.8266018258427 0.536707656976477 2.6511 0.9062 3117658 ChemDiv3_000403 COc1ccc(/C=C/2\CCCC3=C2NC(=S)NC3c4ccc(OC)cc4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C08 compound treatment -0.5 -0.362 -0.48 5.267 5.35 1.75 2.636 2.6446018258427 0.609877107934869 1.0824 0.5653 1345307 ChemDiv3_000404 Cc1cc2nc(SCCN3CCCC3)[nH]c2cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C09 compound treatment 0.333 0.471 0.63 -0.25 -0.162 -0.16 0.143 0.151601825842697 0.0618071692762614 0.3083 0.4733 3117659 ChemDiv3_000405 Cc1sc(/N=C/c2ccccc2O)c(C#N)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C10 compound treatment 7.0 7.14 2.55 6.4 6.49 1.81 3.111 3.1196018258427 0.6402552873933 2.8883 0.9043 1625198 ChemDiv3_000406 COc1ccc(cc1OC)c2cnn(c2N)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C11 compound treatment 3.929 4.07 2.3 1.313 1.4 1.18 0.167 0.175601825842697 0.0715918275703471 2.0526 0.7928 1460903 ChemDiv3_000407 Cc1ccc(NS(=O)(=O)c2cccc(c2)C(=O)Nc3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C12 compound treatment 3.966 4.1 2.31 2.154 2.24 1.41 1.3 1.3086018258427 0.466674782904268 2.4135 0.8801 3020479 ChemDiv3_000408 Fc1ccccc1/C=N/c2cccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C13 compound treatment 0.375 0.513 0.69 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.5089 0.7148 1489098 ChemDiv3_000409 CN1C2CCC1CC(C2)OC(=O)CCN3CCOCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C14 compound treatment 1.25 1.39 1.66 0.75 0.838 0.81 0.444 0.452601825842697 0.184523092047919 1.5316 0.826 3117660 ChemDiv3_000410 CC(=O)NC1C(O)C(O)C(CO)OC1OCCOc2ccc(Cl)cc2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C15 compound treatment 0.3 0.438 0.59 -0.125 -0.0372 -0.04 0.083 0.0916018258426967 0.0373455235410472 0.3386 0.5764 3020480 ChemDiv3_000411 Fc1ccccc1/C=C\2/SC(=O)N(CN3CCCCC3)C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C16 compound treatment 5.111 5.25 2.42 4.636 4.72 1.71 3.083 3.0916018258427 0.638638543345853 2.7538 0.908 3117661 ChemDiv3_000412 Cc1cs/c(=N\c2ccccc2)/n1CC(=O)c3ccc(C)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C17 compound treatment 2.0 2.14 1.94 2.091 2.18 1.39 1.0 1.0086018258427 0.411201009194237 2.1616 0.892 1338722 ChemDiv3_000413 O=c1oc2ccccc2n1CNc3ccccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C18 compound treatment -0.333 -0.195 -0.26 0.533 0.621 0.6 0.0 0.00860182584269665 0.00350691360733426 0.1984 0.3027 3117662 ChemDiv3_000414 CCOc1ccc(cc1)[n+]2c(cn3CCCc32)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C19 compound treatment 2.111 2.25 1.97 2.714 2.8 1.5 -0.307 -0.298398174157303 -0.121655173737845 1.9365 0.7799 3117663 ChemDiv3_000415 CC(C)C1(C)N=C(NC1=O)c2ncccc2C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C20 compound treatment 2.091 2.23 1.97 2.4 2.49 1.45 1.636 1.6446018258427 0.514952537413653 2.2711 0.9091 3020481 ChemDiv3_000416 CC(=C)C(=O)Nc1ccc(O)c(c1)c2nc3ccccc3[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C21 compound treatment 0.1 0.238 0.32 2.5 2.59 1.47 0.125 0.133601825842697 0.0544686755556971 1.0634 0.7068 3117664 ChemDiv3_000417 CC(C(=O)c1ccccc1)[n+]2cccc(C)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C22 compound treatment 0.25 0.388 0.52 4.2 4.29 1.67 0.1 0.108601825842697 0.0442763231660246 1.2902 0.7368 3020482 ChemDiv3_000418 N/C(=N\O)/C[n+]1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C23 mock treatment -0.375 -0.237 -0.32 -0.154 -0.0662 -0.06 -0.364 -0.355398174157303 -0.144893737186298 -0.3038 -0.8568 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 C24 mock treatment -0.581 -0.443 -0.59 0.0 0.0878 0.09 0.938 0.946601825842697 0.385923975267849 -0.0702 -0.0986 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D01 compound treatment 1.0 1.14 1.52 0.1 0.188 0.18 1.083 1.0916018258427 0.42801502538907 1.2302 0.7735 3117665 ChemDiv3_000419 Brc1ccc(/C=N\C2C3CC4CC(C3)CC2C4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D02 compound treatment 2.133 2.27 1.98 1.3 1.39 1.18 2.7 2.7086018258427 0.614371425156746 2.1753 0.9134 1642252 ChemDiv3_000420 CC(C(CC(=O)O)C(=O)O)c1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D03 compound treatment -0.385 -0.247 -0.33 0.0 0.0878 0.09 -0.615 -0.606398174157303 -0.247224955178611 -0.2845 -0.675 1348263 ChemDiv3_000421 CC(C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D04 compound treatment 0.25 0.388 0.52 0.231 0.319 0.31 4.667 4.6756018258427 0.707565215970072 0.886 0.9528 1509351 ChemDiv3_000422 COc1ccc(cc1OC)C(=O)Nc2ccc3C(=O)N(C)C(=O)c3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D05 compound treatment 1.667 1.8 1.83 0.538 0.626 0.61 1.0 1.0086018258427 0.411201009194237 1.6451 0.8337 3020483 ChemDiv3_000423 CCN1C(=O)C(=Cc2ccc(cc2)N(C)C)C(=O)N(CC)C1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D06 compound treatment 6.556 6.69 2.53 9.9 9.99 1.93 4.2 4.2086018258427 0.691070267724766 2.9712 0.9134 3117666 ChemDiv3_000424 CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(o2)c3ccccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D07 compound treatment 3.917 4.05 2.3 3.267 3.35 1.58 0.889 0.897601825842697 0.365946964584091 2.4517 0.8709 1529711 ChemDiv3_000425 Oc1cc2ccccc2cc1C(=O)Nc3ccccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D08 compound treatment 8.375 8.51 2.62 0.809 0.897 0.87 5.538 5.5466018258427 0.732822412953363 2.4361 0.8535 3117667 ChemDiv3_000426 CN(C)c1ccc(cc1)c2cccc([o+]2)c3ccc(cc3)N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D09 compound treatment 17.182 17.3 2.83 11.214 11.3 1.96 12.286 12.2946018258427 0.827607888326831 3.2447 0.9158 3020484 ChemDiv3_000427 Nc1nc2ccc(cc2s1)c3nc4ccccc4o3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D10 compound treatment 5.529 5.67 2.46 3.688 3.78 1.62 2.5 2.5086018258427 0.599843532031696 2.7035 0.8991 3117668 ChemDiv3_000428 Cn1c(c(/C=C\2/C(=O)Oc3ccccc3C2=O)c4ccccc14)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D11 compound treatment 3.5 3.64 2.25 0.92 1.01 0.98 0.522 0.530601825842697 0.216323231503698 1.9854 0.8074 3020485 ChemDiv3_000429 CCC1SC2=NCN(CN2C1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D12 compound treatment 3.457 3.59 2.24 3.389 3.48 1.59 -0.01 -0.00139817415730335 -5.70027348534769E-4 2.2127 0.805 1918348 ChemDiv3_000430 COc1ccc(/C=C/2\SC(=S)N(CC(=O)Nc3ccccc3)C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D13 compound treatment -0.556 -0.418 -0.56 -0.35 -0.262 -0.25 -0.364 -0.355398174157303 -0.144893737186298 -0.5531 -0.8765 3117669 ChemDiv3_000431 CCN1/C(=C\2/SC(=S)NC2=O)/Sc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D14 compound treatment 0.091 0.229 0.31 -0.25 -0.162 -0.16 -0.333 -0.324398174157303 -0.132255220223104 0.0095 0.0257 1556840 ChemDiv3_000432 Cc1ccc(NC(=S)NC(=O)C2(CC3CC4C2)CC(C3)CC4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D15 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.133 0.141601825842697 0.0577302283203924 0.2586 0.916 1257795 ChemDiv3_000433 O=C1CSC(N1CCc2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D16 compound treatment -0.182 -0.0443 -0.06 0.0 0.0878 0.09 -0.083 -0.0743981741573033 -0.0303316963263787 -0.0026 -0.0242 3020486 ChemDiv3_000434 C[n+]1cc(ccc1/C=N/O)C(=O)NCCC[N+]2(C)CCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D17 compound treatment 3.0 3.14 2.17 2.462 2.55 1.46 1.077 1.0856018258427 0.426841079194752 2.3423 0.8841 1486295 ChemDiv3_000435 C1CCc2c(C1)c(nc3ccc4ccccc4c23)c5cccnc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D18 compound treatment 0.667 0.805 1.08 0.273 0.361 0.35 0.7 0.708601825842697 0.288892780518166 0.9895 0.8477 3117670 ChemDiv3_000436 Cc1cc2CC(C)(C)N/C(=N\c3ccccc3)/c2cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D19 compound treatment -0.4 -0.262 -0.35 0.0 0.0878 0.09 1.8 1.8086018258427 0.534670078533928 0.1553 0.2408 1377733 ChemDiv3_000437 OC(=O)C1(CC2CC3C1)CC(C2)C3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D20 compound treatment 8.933 9.07 2.64 4.0 4.09 1.65 1.692 1.7006018258427 0.52192941835459 2.7812 0.8802 1712241 ChemDiv3_000438 CCOc1ccc(Nc2nc3cc(C)ccc3cc2C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D21 compound treatment -0.059 0.0787 0.11 0.364 0.452 0.44 0.0 0.00860182584269665 0.00350691360733426 0.3153 0.7008 3020487 ChemDiv3_000439 N/C=C/1\C=C(OC1=S)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D22 compound treatment 1.19 1.33 1.63 1.25 1.34 1.16 2.111 2.1196018258427 0.566870198119788 1.9347 0.9322 3117671 ChemDiv3_000440 Cc1cccc(Nc2nc3ccccn3c(=O)c2/C=N/c4cccc(C)c4)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D23 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 11.556 11.5646018258427 0.821511241596499 0.5332 0.6455 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 D24 mock treatment 0.318 0.456 0.61 0.0 0.0878 0.09 -0.52 -0.511398174157303 -0.208494016097855 0.2804 0.4318 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E01 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 0.119 0.127601825842697 0.0520225109821757 0.0736 0.3346 3020488 ChemDiv3_000441 O=C/1NC(=S)N\C1=C/c2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E02 compound treatment 0.7 0.838 1.12 3.682 3.77 1.62 1.533 1.5416018258427 0.501392648170228 1.8737 0.9205 1159657 ChemDiv3_000442 CC1SC(=NC1(O)C2(CC3CC4CC(C3)C2)C4)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E03 compound treatment 2.909 3.05 2.15 0.455 0.543 0.53 0.889 0.897601825842697 0.365946964584091 1.7564 0.7827 1407431 ChemDiv3_000443 Cc1ccc(NC(=O)c2cccc(Oc3ccc(C#N)cc3)c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E04 compound treatment 0.375 0.513 0.69 0.455 0.543 0.53 0.875 0.883601825842697 0.360239247245874 0.9071 0.9694 1509204 ChemDiv3_000444 COC(=O)C(C)Nc1cccc(Br)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E05 compound treatment 5.25 5.39 2.44 3.556 3.64 1.61 6.25 6.2586018258427 0.749560441878326 2.7693 0.9185 3117672 ChemDiv3_000445 O=C(/C=C/c1ccco1)/C=C/c2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E06 compound treatment 2.714 2.85 2.11 7.778 7.87 1.87 3.222 3.2306018258427 0.646478219342852 2.6704 0.9234 1168228 ChemDiv3_000446 CNC1(CC2CC3CC(S)(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E07 compound treatment 0.625 0.763 1.02 -0.231 -0.143 -0.14 0.667 0.675601825842697 0.275438875363799 0.6676 0.6268 3117673 ChemDiv3_000447 OC(=O)CCC(=O)N1N=C/2C(CCC\C2=C/c3ccc(F)cc3)C1c4ccc(F)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E08 compound treatment 2.545 2.68 2.08 0.12 0.208 0.2 -0.308 -0.299398174157303 -0.122062867833432 1.2454 0.5955 1139169 ChemDiv3_000448 C1CCN(CC1)Sc2nc3ccccc3[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E09 compound treatment 0.833 0.971 1.3 -0.02 0.0678 0.07 -0.053 -0.0443981741573033 -0.0181008734587716 0.7766 0.5977 1916119 ChemDiv3_000449 Brc1ccc(cc1)C(=O)COC(=O)c2ccc(Br)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E10 compound treatment 0.667 0.805 1.08 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.731 0.6743 3020489 ChemDiv3_000450 Oc1ccc(Br)cc1/C=N/c2cc3OCCOc3cc2Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E11 compound treatment 3.111 3.25 2.19 -0.222 -0.134 -0.13 1.0 1.0086018258427 0.411201009194237 1.4246 0.6393 3117674 ChemDiv3_000451 NC(=S)NC(=O)/C=C/c1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E12 compound treatment 0.0 0.138 0.18 -0.286 -0.198 -0.19 0.0 0.00860182584269665 0.00350691360733426 -0.0025 -0.0094 3020490 ChemDiv3_000452 Fc1ccc(/N=C/c2ccccc2F)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E13 compound treatment 0.125 0.263 0.35 0.05 0.138 0.13 0.662 0.670601825842697 0.273400404885864 0.4376 0.9419 1516214 ChemDiv3_000453 CN(Cc1ccccc1)C(=O)CN2CCCC2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E14 compound treatment 0.5 0.638 0.85 1.217 1.3 1.14 0.467 0.475601825842697 0.193900056246418 1.265 0.8783 1022614 ChemDiv3_000454 OCCNC(=O)COc1ccc(Cl)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E15 compound treatment 2.889 3.03 2.15 0.833 0.921 0.89 0.75 0.758601825842697 0.309277485297512 1.9329 0.8242 3117675 ChemDiv3_000455 Cc1ccc(cc1)c2cs/c(=N/C(=O)Nc3ccccc3)/[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E16 compound treatment 0.75 0.888 1.19 3.25 3.34 1.58 0.909 0.917601825842697 0.374100846495829 1.8112 0.9019 3020491 ChemDiv3_000456 Clc1ccc(cc1Cl)c2cnc3CCCn23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E17 compound treatment 1.0 1.14 1.52 0.2 0.288 0.28 1.625 1.6336018258427 0.513550442571641 1.3354 0.8197 3117676 ChemDiv3_000457 CCSc1nnc(NC(=O)/C=C/c2ccccc2)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E18 compound treatment -0.25 -0.112 -0.15 -0.455 -0.367 -0.36 -0.5 -0.491398174157303 -0.200340134186117 -0.4076 -0.9374 1523604 ChemDiv3_000458 CC(C)C1CCC(C)CC1OCC(O)C[N+]2(C)CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E19 compound treatment 0.444 0.582 0.78 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.4442 0.5711 3020492 ChemDiv3_000459 O=C(/C=C\1/Nc2ccccc2NC1=O)c3cccc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E20 compound treatment 1.25 1.39 1.66 2.154 2.24 1.41 1.545 1.5536018258427 0.50302362608002 2.0586 0.923 3117677 ChemDiv3_000460 c1ccc2[nH]c(nc2c1)c3nc4ccccc4s3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E21 compound treatment 4.5 4.64 2.37 6.3 6.39 1.81 2.125 2.1336018258427 0.568183769700126 2.7371 0.9031 3020493 ChemDiv3_000461 O=C1N(C(=O)C(=Cc2ccccc2)C(=O)N1c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E22 compound treatment 1.111 1.25 1.58 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 1.0361 0.6482 1013141 ChemDiv3_000462 C[n+]1cccc(c1)C(=O)NO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E23 mock treatment -0.333 -0.195 -0.26 0.375 0.463 0.45 0.0 0.00860182584269665 0.00350691360733426 0.11 0.2121 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 E24 mock treatment 0.462 0.6 0.8 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.4904 0.6077 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F01 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 0.2 0.208601825842697 0.0850457327247149 0.0927 0.4029 1512742 ChemDiv3_000463 CN(C)CCNC(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F02 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.047 -0.0383981741573034 -0.0156547088852502 0.0843 0.4529 1734477 ChemDiv3_000464 O=c1n(Cc2ccccc2)c3ccccc3n1Cc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F03 compound treatment 1.917 2.05 1.92 0.091 0.179 0.17 1.714 1.7226018258427 0.5245989893379 1.5088 0.7568 3117678 ChemDiv3_000465 CCN(CC)C(=S)Sc1ncnc2sc3CCCCc3c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F04 compound treatment 0.25 0.388 0.52 -0.158 -0.0702 -0.07 0.462 0.470601825842697 0.191861585768484 0.3708 0.6659 3020494 ChemDiv3_000466 COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c3ccccc3F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F05 compound treatment 0.75 0.888 1.19 -0.077 0.0108 0.01 1.5 1.5086018258427 0.496834224667043 0.978 0.7602 3020545 ChemDiv3_000467 C=CCN1C(=O)NC(=O)/C(=C/c2ccco2)/C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F06 compound treatment 3.111 3.25 2.19 1.444 1.53 1.22 0.909 0.917601825842697 0.374100846495829 2.185 0.8625 1529101 ChemDiv3_000468 Clc1ccc(NC(NC(=O)c2ccccc2)C(=O)c3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F07 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.222 -0.213398174157303 -0.0870011756129582 -0.019 -0.0785 1408295 ChemDiv3_000469 Clc1ccc(OCC(=O)CC(=O)c2ccc(Cl)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F08 compound treatment 0.429 0.567 0.76 0.2 0.288 0.28 0.455 0.463601825842697 0.189007727099375 0.7074 0.8533 1428920 ChemDiv3_000470 Cc1cc(C)c(OCC(O)CNC(C)(C)C)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F09 compound treatment 5.917 6.05 2.49 3.077 3.16 1.55 2.25 2.2586018258427 0.579461528097461 2.6677 0.8925 1291361 ChemDiv3_000471 Nc1ccc(cc1)C(=O)OCc2nc3cc4ccccc4cc3[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F10 compound treatment 2.667 2.8 2.1 2.0 2.09 1.37 2.571 2.5796018258427 0.60516642586283 2.3565 0.912 1234670 ChemDiv3_000472 CCOC(=O)c1oc2ccccc2c1CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F11 compound treatment -0.3 -0.162 -0.22 4.3 4.39 1.68 7.375 7.3836018258427 0.771018826385676 1.2901 0.693 1627155 ChemDiv3_000473 CN1C(=O)C(O)N(C1=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F12 compound treatment 1.417 1.55 1.73 0.778 0.866 0.84 0.647 0.655601825842697 0.267284993452061 1.6393 0.8432 3020546 ChemDiv3_000474 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)O)C2=O)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F13 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.182 -0.173398174157303 -0.0706934117894821 -0.0096 -0.0405 3117679 ChemDiv3_000475 CCN1/C(=C\2/SC(=S)N(CC=C)C2=O)/Sc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F14 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.2155 0.5463 3117681 ChemDiv3_000476 Cc1ccc(cc1)C2(CC3CC4CC(C3)(C2)C(=O)NC5=NCCS5)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F15 compound treatment 0.417 0.555 0.74 0.5 0.588 0.57 1.182 1.1906018258427 0.44652655657817 1.0145 0.9793 1673178 ChemDiv3_000477 COc1cc(cc(OC)c1OC)C2SC(C)C(=O)N2CCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F16 compound treatment 0.25 0.388 0.52 0.545 0.633 0.61 0.3 0.308601825842697 0.125815142283405 0.7256 0.8933 3117682 ChemDiv3_000478 COC(=O)/C=C/S(=O)(=O)c1ccc(NC(=O)C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F17 compound treatment 0.0 0.138 0.18 0.3 0.388 0.38 0.778 0.786601825842697 0.320692919973945 0.5082 0.9644 1500308 ChemDiv3_000479 Cc1ccc2c(=O)cc(oc2c1)c3ccc(F)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F18 compound treatment 1.091 1.23 1.57 0.9 0.988 0.96 0.778 0.786601825842697 0.320692919973945 1.646 0.8805 3020547 ChemDiv3_000480 CC(=C1C(=NN(C1=O)c2ccccc2)C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F19 compound treatment 0.2 0.338 0.45 0.364 0.452 0.44 0.0 0.00860182584269665 0.00350691360733426 0.5152 0.8196 1047176 ChemDiv3_000481 CCOC(=O)c1cc[nH]c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F20 compound treatment 0.368 0.506 0.68 2.0 2.09 1.37 0.25 0.258601825842697 0.10543043750406 1.2437 0.8109 3117683 ChemDiv3_000482 O=C1NC(=O)C(=Cc2cn(Cc3ccccc3)c4ccccc24)C(=O)N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F21 compound treatment -0.545 -0.407 -0.54 -0.417 -0.329 -0.32 0.0 0.00860182584269665 0.00350691360733426 -0.4963 -0.7867 3020548 ChemDiv3_000483 c1cc2cc(oc2s1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F22 compound treatment 2.222 2.36 2.0 2.571 2.66 1.48 1.75 1.7586018258427 0.528884010387134 2.3161 0.9099 1488230 ChemDiv3_000484 COc1ccc(NC(=O)c2cc3cc(OC)ccc3oc2=N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F23 mock treatment -0.187 -0.0493 -0.07 0.091 0.179 0.17 0.714 0.722601825842697 0.294600497856383 0.232 0.6666 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 F24 mock treatment -0.176 -0.0383 -0.05 0.0 0.0878 0.09 0.8 0.808601825842697 0.329662190076857 0.2099 0.6096 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G01 compound treatment -0.222 -0.0843 -0.11 0.2 0.288 0.28 0.3 0.308601825842697 0.125815142283405 0.1685 0.517 1360606 ChemDiv3_000485 CC(C)C(=O)Oc1cc(OC(=O)C(C)C)c2ccccc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G02 compound treatment 0.444 0.582 0.78 0.375 0.463 0.45 0.75 0.758601825842697 0.309277485297512 0.8862 0.9336 1922577 ChemDiv3_000486 Cc1[nH]c(=S)[nH]c1C2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G03 compound treatment 0.5 0.638 0.85 0.063 0.151 0.15 -0.125 -0.116398174157303 -0.0474548483410286 0.5491 0.6339 1463550 ChemDiv3_000487 Fc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G04 compound treatment 1.556 1.69 1.79 2.167 2.25 1.41 2.0 2.0086018258427 0.556067194301071 2.1679 0.9245 3020549 ChemDiv3_000488 COc1ccc(/C=C\2/SC(=S)N(C)C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G05 compound treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 0.111 0.119601825842697 0.0487609582174805 0.0158 0.0564 3117684 ChemDiv3_000489 O=C/1/C(=C/c2ccccn2)/CC\C1=C/c3ccccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G06 compound treatment 0.357 0.495 0.66 0.4 0.488 0.47 0.182 0.190601825842697 0.0777072390041506 0.6994 0.8567 1021484 ChemDiv3_000490 O=C1CSC(N1Cc2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G07 compound treatment 6.0 6.14 2.49 2.8 2.89 1.52 -0.173 -0.164398174157303 -0.0670241649292 2.2757 0.7799 1308794 ChemDiv3_000491 Nc1ncc(s1)c2cc3ccccc3oc2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G08 compound treatment -0.4 -0.262 -0.35 -0.769 -0.681 -0.66 0.0 0.00860182584269665 0.00350691360733426 -0.5812 -0.7781 1604550 ChemDiv3_000492 CCN1CCCC1CNC(=O)c2cc(NC(=O)C)c(cc2OC)N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G09 compound treatment -0.385 -0.247 -0.33 -0.526 -0.438 -0.42 -0.091 -0.0823981741573033 -0.0335932490910739 -0.4552 -0.8447 3020550 ChemDiv3_000493 Cn/1cccc\c1=N\c2cccc[n+]2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G10 compound treatment -0.12 0.0177 0.02 -0.667 -0.579 -0.56 -0.556 -0.547398174157303 -0.223171003538984 -0.439 -0.7267 3020551 ChemDiv3_000494 Cc1ccc(/C=N/c2cccc(Cl)c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G11 compound treatment 3.688 3.83 2.27 1.4 1.49 1.21 0.667 0.675601825842697 0.275438875363799 2.1697 0.8379 1452502 ChemDiv3_000495 Cc1cc(Nc2ccc(Cl)cc2)n3c4ccccc4nc3c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G12 compound treatment -0.5 -0.362 -0.48 -0.2 -0.112 -0.11 0.333 0.341601825842697 0.139269047437773 -0.2619 -0.5081 1609352 ChemDiv3_000496 Nc1ccc2[nH]c(nc2c1)c3ccccc3c4nc5cc(N)ccc5[nH]4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G13 compound treatment 0.25 0.388 0.52 1.0 1.09 1.05 1.1 1.1086018258427 0.431307688867198 1.1564 0.9246 3117685 ChemDiv3_000497 Cc1ccc(NS(=O)(=O)c2cc(ccc2Br)C(=O)O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G14 compound treatment 1.889 2.03 1.91 0.889 0.977 0.95 0.667 0.675601825842697 0.275438875363799 1.806 0.8415 1253750 ChemDiv3_000498 COc1ccc(cc1)N(C2SC(=O)N(C2=O)c3ccccc3)C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G15 compound treatment 2.273 2.41 2.01 1.273 1.36 1.17 0.688 0.696601825842697 0.284000451371124 2.0 0.853 3020552 ChemDiv3_000499 Cc1nc2ccc3nc(NC(=O)c4ccccc4C)sc3c2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G16 compound treatment 5.25 5.39 2.44 6.3 6.39 1.81 4.333 4.3416018258427 0.696021998198506 2.8505 0.9163 3117686 ChemDiv3_000500 CCOc1ccc(cc1)[n+]2c(cn3CCCCCc32)c4ccc(OC)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G17 compound treatment 2.1 2.24 1.97 2.333 2.42 1.44 1.417 1.4256018258427 0.484870175937838 2.2481 0.9039 1162912 ChemDiv3_000501 CCc1ccc(cc1)c2nc3ccccc3c(=O)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G18 compound treatment 0.5 0.638 0.85 0.429 0.517 0.5 0.3 0.308601825842697 0.125815142283405 0.8537 0.8568 1671355 ChemDiv3_000502 O=C(Oc1ccc2cc(OC(=O)c3ccccc3)ccc2c1)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G19 compound treatment 4.182 4.32 2.33 3.917 4.0 1.65 1.727 1.7356018258427 0.526158149729389 2.6019 0.8959 1168078 ChemDiv3_000503 COC(=O)C1=C(C)NC(=O)NC1c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G20 compound treatment 2.9 3.04 2.15 5.2 5.29 1.75 0.273 0.281601825842697 0.114807401702559 2.3145 0.8354 1591511 ChemDiv3_000504 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G21 compound treatment 12.636 12.8 2.75 2.5 2.59 1.47 1.364 1.3726018258427 0.476831340946549 2.7117 0.8596 1660119 ChemDiv3_000505 CCOC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc3CCCCc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G22 compound treatment 1.591 1.73 1.8 1.952 2.04 1.36 2.533 2.5416018258427 0.602341224440017 2.1757 0.93 1447109 ChemDiv3_000506 CC(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G23 mock treatment -0.312 -0.174 -0.23 -0.214 -0.126 -0.12 -0.077 -0.0683981741573033 -0.0278855317528573 -0.2212 -0.8359 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 G24 mock treatment -0.426 -0.288 -0.39 0.067 0.155 0.15 0.25 0.258601825842697 0.10543043750406 -0.0751 -0.1759 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H01 compound treatment 2.2 2.34 2.0 0.667 0.755 0.73 2.364 2.3726018258427 0.589090911351572 1.9143 0.868 1421806 ChemDiv3_000507 Nc1sc(c(Cc2ccccc2)c1C(=O)O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H02 compound treatment 0.111 0.249 0.33 0.125 0.213 0.21 1.0 1.0086018258427 0.411201009194237 0.5483 0.9662 3020553 ChemDiv3_000508 Cc1ccc2n(CC=C)c(=O)n(CC=C)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H03 compound treatment 0.0 0.138 0.18 0.188 0.276 0.27 -0.105 -0.0963981741573033 -0.0393009664292906 0.2378 0.7277 3117687 ChemDiv3_000509 Clc1ccccc1/C=C/C=N/c2ccc(cc2)N3CCOCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H04 compound treatment 0.538 0.676 0.9 -0.182 -0.0942 -0.09 0.133 0.141601825842697 0.0577302283203924 0.5022 0.552 1282292 ChemDiv3_000510 CC(C)CNP(=O)(OC1CC(C)CCC1C(C)C)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H05 compound treatment -0.1 0.0377 0.05 -0.067 0.0208 0.02 0.0 0.00860182584269665 0.00350691360733426 0.0428 0.7863 3020554 ChemDiv3_000511 CN1C(=O)N(C)C(=O)C(=CNC2(CC3CC4CC(C3)C2)C4)C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H06 compound treatment 5.222 5.36 2.43 5.538 5.63 1.77 1.333 1.3416018258427 0.471975266675781 2.6968 0.8861 1916294 ChemDiv3_000512 O=C(NC(Sc1ncccn1)C(=O)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H07 compound treatment 2.833 2.97 2.14 0.0 0.0878 0.09 0.235 0.243601825842697 0.0993150260702565 1.3399 0.626 1433778 ChemDiv3_000513 OC(=O)CSc1nc2ccccc2o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H08 compound treatment 4.679 4.82 2.39 8.05 8.14 1.87 3.733 3.7416018258427 0.671787153610487 2.8474 0.9163 1920143 ChemDiv3_000514 Sc1n[n+]2c(cc(nc2s1)c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H09 compound treatment -0.107 0.0307 0.04 -0.615 -0.527 -0.51 0.0 0.00860182584269665 0.00350691360733426 -0.269 -0.5253 3020555 ChemDiv3_000515 Nc1cc(N)cc(c1)C(=O)OCN2C(=O)c3ccccc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H10 compound treatment 8.583 8.72 2.63 5.111 5.2 1.74 7.813 7.8216018258427 0.77811881639893 2.9701 0.9152 3117688 ChemDiv3_000516 O=C(NCc1ccccc1)/C(=C\c2ccccc2)/NC(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H11 compound treatment -0.667 -0.529 -0.71 -0.667 -0.579 -0.56 -0.556 -0.547398174157303 -0.223171003538984 -0.8611 -0.9259 3117689 ChemDiv3_000517 CCN1/C(=C\2/N(C(=S)N(C)C2=O)c3ccccc3)/C=Cc4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H12 compound treatment 10.52 10.7 2.69 3.667 3.75 1.62 10.269 10.2776018258427 0.809254476712208 2.9597 0.9113 1591023 ChemDiv3_000518 CC(=O)Nc1ccc(NS(=O)(=O)C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H13 compound treatment 1.5 1.64 1.77 1.778 1.87 1.32 2.091 2.0996018258427 0.564975172238016 2.1092 0.926 3020556 ChemDiv3_000519 CC/C(=C\c1sc2ccc(OC)cc2[n+]1CC)/SCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H14 compound treatment 0.273 0.411 0.55 0.875 0.963 0.93 1.0 1.0086018258427 0.411201009194237 1.0926 0.944 1680898 ChemDiv3_000520 S=C(NC1CCCCC1)C2(CC3CC4CC(C3)CC2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H15 compound treatment 0.0 0.138 0.18 -0.167 -0.0792 -0.08 -0.187 -0.178398174157303 -0.0727318822674166 0.02 0.0943 1183680 ChemDiv3_000521 Clc1ccccc1NC(=O)c2cc3ccccc3oc2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H16 compound treatment -0.1 0.0377 0.05 -0.083 0.00483 0.0 0.308 0.316601825842697 0.1290766950481 0.1063 0.7668 1868581 ChemDiv3_000522 Nc1cc(=O)[nH]c(SCC=C)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H17 compound treatment -0.286 -0.148 -0.2 0.111 0.199 0.19 0.364 0.372601825842697 0.151907564400967 0.0844 0.2676 1530765 ChemDiv3_000523 CC(C)(O)C1(CC2CC3C1)CC(C2)(C3)C(C)(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H18 compound treatment 1.467 1.6 1.75 2.333 2.42 1.44 -0.1 -0.0913981741573034 -0.037262495951356 1.8231 0.803 1142850 ChemDiv3_000524 CC1(C)CC(C)(O)P(=O)(O1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H19 compound treatment 2.625 2.76 2.09 1.667 1.75 1.29 0.4 0.408601825842697 0.166584551842096 2.0508 0.8316 1258965 ChemDiv3_000525 COC(OC)(C(=O)c1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H20 compound treatment 8.682 8.82 2.63 5.667 5.75 1.77 4.667 4.6756018258427 0.707565215970072 2.9508 0.9079 1712075 ChemDiv3_000526 Nc1ccc(cc1)C(=O)Nc2ccc(O)c(c2)c3nc4ccccc4o3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H21 compound treatment 3.429 3.57 2.24 0.429 0.517 0.5 2.16 2.1686018258427 0.571422022215877 1.9099 0.8087 3020557 ChemDiv3_000527 CC(C)(C)N/C=C\1/C=C(SC1=S)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H22 compound treatment 9.048 9.19 2.64 4.571 4.66 1.7 5.65 5.6586018258427 0.735656331616845 2.9343 0.9085 1374190 ChemDiv3_000528 COc1ccc(CC(CC(=O)O)C(=O)Nc2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H23 mock treatment 0.25 0.388 0.52 0.286 0.374 0.36 -0.167 -0.158398174157303 -0.0645780003556786 0.4709 0.7411 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 H24 mock treatment 5.455 5.59 2.45 -0.308 -0.22 -0.21 -0.379 -0.370398174157303 -0.151009148620102 1.2056 0.4888 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I01 compound treatment 0.25 0.388 0.52 0.533 0.621 0.6 0.357 0.365601825842697 0.149053705731859 0.7323 0.9068 1677573 ChemDiv3_000529 CN1C(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I02 compound treatment 3.364 3.5 2.23 0.688 0.776 0.75 0.038 0.0466018258426966 0.0189992892396366 1.7302 0.7363 1561089 ChemDiv3_000530 C1C2CC3CC1CC(C2)(C3)c4coc(n4)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I03 compound treatment -0.167 -0.0293 -0.04 0.083 0.171 0.17 0.222 0.230601825842697 0.0940150028276267 0.1272 0.6546 1284188 ChemDiv3_000531 CN(C)c1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I04 compound treatment 0.333 0.471 0.63 0.778 0.866 0.84 0.889 0.897601825842697 0.365946964584091 1.0586 0.9535 3020558 ChemDiv3_000532 O=C/1N(CNc2ccccc2)C(=S)S\C1=C\c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I05 compound treatment -0.125 0.0127 0.02 0.1 0.188 0.18 0.111 0.119601825842697 0.0487609582174805 0.143 0.7561 3117690 ChemDiv3_000533 O=C/1/C(=C/c2cc3ccccc3o2)/CC\C1=C/c4cc5ccccc5o4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I06 compound treatment 0.375 0.513 0.69 2.444 2.53 1.46 0.125 0.133601825842697 0.0544686755556971 1.2701 0.787 1740048 ChemDiv3_000534 Cc1ccc(cc1C)C2(CC3CC4CC(CN)(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I07 compound treatment -0.073 0.0647 0.09 0.0 0.0878 0.09 0.857 0.865601825842697 0.35290075352531 0.3028 0.8114 3117691 ChemDiv3_000535 CC(C)C1CCC(C)/C(=C\c2ccc(N)cc2)/C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I08 compound treatment -0.091 0.0467 0.06 -0.308 -0.22 -0.21 -0.3 -0.291398174157303 -0.118801315068737 -0.1556 -0.6178 3020559 ChemDiv3_000536 Cc1cccc(/N=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I09 compound treatment -0.4 -0.262 -0.35 -0.636 -0.548 -0.53 0.125 0.133601825842697 0.0544686755556971 -0.4774 -0.7478 3117692 ChemDiv3_000537 Cn1c(c2ccc3ccccc3n2)[n+](C)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I10 compound treatment 3.857 3.99 2.29 0.125 0.213 0.21 0.556 0.564601825842697 0.230184830753652 1.5767 0.681 3020560 ChemDiv3_000538 Cc1ccc(/C=N/c2cccc3ccccc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I11 compound treatment 1.111 1.25 1.58 1.222 1.31 1.15 0.571 0.579601825842697 0.236300242187456 1.7135 0.8696 3117694 ChemDiv3_000539 CC(C)c1c(C#N)c(N)nc(SCC(=O)c2ccc(Cl)c(Cl)c2)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I12 compound treatment 1.273 1.41 1.67 0.375 0.463 0.45 0.375 0.383601825842697 0.156392199452423 1.3122 0.7565 1294664 ChemDiv3_000540 O=S(=O)(N1CCCc2ccccc12)c3ccc4ccccc4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I13 compound treatment 3.5 3.64 2.25 20.2 20.3 2.08 1.468 1.4766018258427 0.492308288418268 2.7807 0.8972 3020561 ChemDiv3_000541 CCOc1c(NC(=O)c2ccc(N)cc2)cc(NC(=O)c3ccc(N)cc3)cc1C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I14 compound treatment -0.1 0.0377 0.05 0.063 0.151 0.15 0.0 0.00860182584269665 0.00350691360733426 0.1154 0.747 1029333 ChemDiv3_000542 COc1ccc(cc1)S(=O)(=O)c2ccc(OC)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I15 compound treatment -0.273 -0.135 -0.18 -0.286 -0.198 -0.19 -0.1 -0.0913981741573034 -0.037262495951356 -0.2367 -0.8889 3117695 ChemDiv3_000543 Cc1ccc(cc1)N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c4cccc(Cl)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I16 compound treatment 0.333 0.471 0.63 2.5 2.59 1.47 0.556 0.564601825842697 0.230184830753652 1.3447 0.8325 3020562 ChemDiv3_000544 COc1ccc(cc1)C(=O)C[n+]2cc(c3ccc(OC)cc3)n4CCCCCc42 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I17 compound treatment 0.111 0.249 0.33 0.182 0.27 0.26 0.333 0.341601825842697 0.139269047437773 0.4232 0.9506 1434553 ChemDiv3_000545 CCc1ccc(cc1)C(=O)Nc2ccc(Br)cn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I18 compound treatment 0.125 0.263 0.35 0.222 0.31 0.3 0.3 0.308601825842697 0.125815142283405 0.4486 0.9371 3117696 ChemDiv3_000546 OC1=C(C(N(C1=O)c2ccccc2)c3ccccc3)C(=O)/C=C/c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I19 compound treatment -0.059 0.0787 0.11 0.333 0.421 0.41 0.1 0.108601825842697 0.0442763231660246 0.3216 0.7599 1267294 ChemDiv3_000547 COc1ccc(cc1)N(CN2C(=O)c3ccccc3C2=O)C(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I20 compound treatment -0.273 -0.135 -0.18 -0.308 -0.22 -0.21 -0.3 -0.291398174157303 -0.118801315068737 -0.2961 -0.9747 1626144 ChemDiv3_000548 CC(C)C1CCC(=C(Cc2ccc(OC(=O)c3ccccc3)cc2)C1=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I21 compound treatment 3.625 3.76 2.26 5.364 5.45 1.76 0.5 0.508601825842697 0.207353961400786 2.4402 0.8496 3020563 ChemDiv3_000549 Cc1sc(NC(=O)/C=C/C(=O)O)c(C#N)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I22 compound treatment 0.444 0.582 0.78 0.5 0.588 0.57 0.0 0.00860182584269665 0.00350691360733426 0.7796 0.809 1738105 ChemDiv3_000550 CNC(=O)C1OC(C)(OC1C(=O)NC)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I23 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 I24 mock treatment -0.2 -0.0623 -0.08 0.125 0.213 0.21 -0.222 -0.213398174157303 -0.0870011756129582 0.0207 0.0866 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J01 compound treatment 1.375 1.51 1.72 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.9892 0.5752 3020564 ChemDiv3_000551 COc1ccccc1NC(=O)c2c(/N=C/c3c(O)ccc4ccccc34)cnn2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J02 compound treatment 0.0 0.138 0.18 0.2 0.288 0.28 0.0 0.00860182584269665 0.00350691360733426 0.2692 0.806 3117697 ChemDiv3_000552 FC(F)(F)c1nc2cc(Cl)ccc2[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J03 compound treatment 1.1 1.24 1.58 0.727 0.815 0.79 0.667 0.675601825842697 0.275438875363799 1.5261 0.8543 1921072 ChemDiv3_000553 Clc1cccc(/C=N/c2ccc(cc2)N3CCOCC3)c1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J04 compound treatment 2.0 2.14 1.94 -0.077 0.0108 0.01 4.0 4.0086018258427 0.683195872886673 1.5208 0.7393 1215794 ChemDiv3_000554 Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4o3)nc2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J05 compound treatment 0.375 0.513 0.69 0.25 0.338 0.33 0.222 0.230601825842697 0.0940150028276267 0.6388 0.8348 3020627 ChemDiv3_000555 CCN(CC)c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J06 compound treatment 3.9 4.04 2.3 3.769 3.86 1.63 1.444 1.4526018258427 0.488843186618598 2.5529 0.8918 1612444 ChemDiv3_000556 O=C(NCn1ccc(=O)[nH]c1=S)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J07 compound treatment 1.091 1.23 1.57 2.5 2.59 1.47 0.8 0.808601825842697 0.329662190076857 1.9475 0.894 1318279 ChemDiv3_000557 S=C(N1CCOCC1)c2nc3ccccc3[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J08 compound treatment 21.0 21.1 2.88 0.25 0.338 0.33 1.455 1.4636018258427 0.490439007653642 2.1373 0.726 1916211 ChemDiv3_000558 CC(=O)N[N+]1=C(N)c2ccccc2C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J09 compound treatment 1.333 1.47 1.7 -0.417 -0.329 -0.32 0.625 0.633601825842697 0.258315723349149 0.9445 0.5412 3020628 ChemDiv3_000559 Cc1c(/C=C/2\SC(=NC2=O)c3ccccc3)c(=O)n(c4ccccc4)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J10 compound treatment 1.625 1.76 1.82 2.857 2.94 1.53 1.143 1.1516018258427 0.439421637483915 2.1832 0.905 1181384 ChemDiv3_000560 CCN(CC)Cn1c(=S)oc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J11 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 0.625 0.633601825842697 0.258315723349149 0.2486 0.7832 1918939 ChemDiv3_000561 CCn1c(C)nc2cc(ccc12)S(=O)(=O)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J12 compound treatment 0.6 0.738 0.99 0.111 0.199 0.19 -0.385 -0.376398174157303 -0.153455313193623 0.5919 0.5823 1013703 ChemDiv3_000562 OC(=O)CNc1ccc(cc1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J13 compound treatment 0.286 0.424 0.57 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.5179 0.7918 3117698 ChemDiv3_000563 COc1ccc2cc(C(=O)NC(=O)C)/c(=N/c3ccccc3)/oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J14 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.136 -0.127398174157303 -0.0519394833924846 0.0289 0.286 1005380 ChemDiv3_000564 O=C(Oc1cccc2ccccc12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J15 compound treatment 1.0 1.14 1.52 0.667 0.755 0.73 0.75 0.758601825842697 0.309277485297512 1.4786 0.8619 1320959 ChemDiv3_000565 Cc1ccccc1NC(=O)CN2C(=O)c3ccccc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J16 compound treatment 0.25 0.388 0.52 -0.077 0.0108 0.01 0.364 0.372601825842697 0.151907564400967 0.393 0.7275 3117699 ChemDiv3_000566 Cc1cccc(/C=N/c2ccc(cc2)c3nc4cc(C)c(C)cc4o3)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J17 compound treatment 0.0 0.138 0.18 -0.171 -0.0832 -0.08 0.111 0.119601825842697 0.0487609582174805 0.0879 0.4253 1212050 ChemDiv3_000567 OC1(C2CC3CC(C2)CC1C3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J18 compound treatment 1.4 1.54 1.73 0.636 0.724 0.7 0.0 0.00860182584269665 0.00350691360733426 1.4034 0.7532 1521008 ChemDiv3_000568 CCN(CC)P1(=O)OC(C)(C)CC1(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J19 compound treatment -0.444 -0.306 -0.41 0.4 0.488 0.47 0.0 0.00860182584269665 0.00350691360733426 0.0383 0.0613 1778430 ChemDiv3_000569 CCN1C(=O)/C(=C\2/C=Cc3ccccc3N2CC)/SC1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J20 compound treatment 0.25 0.388 0.52 0.56 0.648 0.63 0.545 0.553601825842697 0.225700195702196 0.7917 0.9376 1147350 ChemDiv3_000570 Clc1cccc(NCN2C(=O)CCC2=O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J21 compound treatment 0.583 0.721 0.96 -0.143 -0.0552 -0.05 -0.02 -0.0113981741573034 -0.0046469683044038 0.5227 0.5417 3020629 ChemDiv3_000571 CN(C)/C=C\1/C=C(SC1=S)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J22 compound treatment -0.1 0.0377 0.05 0.375 0.463 0.45 0.429 0.437601825842697 0.178407680614116 0.3908 0.8059 3117701 ChemDiv3_000572 CC(CC(=O)Nc1ccccc1I)Cc2cc(C)cc(C)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J23 mock treatment -0.182 -0.0443 -0.06 9.545 9.63 1.92 -0.2 -0.191398174157303 -0.0780319055100464 1.0286 0.5354 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 J24 mock treatment 0.615 0.753 1.01 0.3 0.388 0.38 -0.05 -0.0413981741573034 -0.0168777911720109 0.788 0.7336 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K01 compound treatment 1.125 1.26 1.59 3.1 3.19 1.56 4.333 4.3416018258427 0.696021998198506 2.2207 0.9515 3020630 ChemDiv3_000573 Brc1ccc(/C=N/c2nnc(NC(=O)/C=C/c3ccccc3)s2)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K02 compound treatment 0.222 0.36 0.48 0.111 0.199 0.19 0.3 0.308601825842697 0.125815142283405 0.4614 0.8657 1679209 ChemDiv3_000574 O=C(CSC#N)C1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K03 compound treatment 0.625 0.763 1.02 0.333 0.421 0.41 -0.091 -0.0823981741573033 -0.0335932490910739 0.8045 0.7324 1307245 ChemDiv3_000575 CCN(CC)c1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)OC4=C2C(=O)CC(C)(C)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K04 compound treatment 1.833 1.97 1.89 0.8 0.888 0.86 0.0 0.00860182584269665 0.00350691360733426 1.589 0.7656 3020631 ChemDiv3_000576 FC(F)(F)C(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K05 compound treatment 3.0 3.14 2.17 5.0 5.09 1.73 2.7 2.7086018258427 0.614371425156746 2.6059 0.9171 3117702 ChemDiv3_000577 COC(=O)CNC(c1ccccc1)c2cc(Br)ccc2/N=C/c3ccccc3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K06 compound treatment 0.636 0.774 1.03 0.923 1.01 0.98 0.333 0.341601825842697 0.139269047437773 1.2426 0.8685 3020632 ChemDiv3_000578 CC(=C)C(=O)Nc1ccc2C(=O)NC(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K07 compound treatment 0.0 0.138 0.18 -0.462 -0.374 -0.36 0.444 0.452601825842697 0.184523092047919 0.0036 0.0081 3117703 ChemDiv3_000579 CC(C)C1CCC(C)/C(=C\c2ccc(cc2)N(C)C)/C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K08 compound treatment 1.333 1.47 1.7 -0.167 -0.0792 -0.08 0.75 0.758601825842697 0.309277485297512 1.1137 0.6452 3020633 ChemDiv3_000580 COc1ccc(/C=C/2\Cc3ccccc3C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K09 compound treatment -0.571 -0.433 -0.58 -0.533 -0.445 -0.43 -0.571 -0.562398174157303 -0.229286414972787 -0.7157 -0.9447 3020634 ChemDiv3_000581 C[n+]1cc(cc2ccccc12)c3ccc4ccccc4n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K10 compound treatment 14.182 14.3 2.78 4.0 4.09 1.65 4.9 4.9086018258427 0.714946427349432 2.9751 0.8972 3117704 ChemDiv3_000582 CC(=O)Nc1ccc(/N=C/c2ccc(C)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K11 compound treatment 0.848 0.986 1.32 1.0 1.09 1.05 0.231 0.239601825842697 0.0976842496879089 1.4253 0.8435 1317973 ChemDiv3_000583 CC(=O)NS(=O)(=O)c1ccc(Br)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K12 compound treatment -0.842 -0.704 -0.94 -0.214 -0.126 -0.12 -0.522 -0.513398174157303 -0.209309404289029 -0.7349 -0.756 1685696 ChemDiv3_000584 COCc1cc(C)nc(N2CCOCC2)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K13 compound treatment 0.7 0.838 1.12 0.222 0.31 0.3 -0.1 -0.0913981741573034 -0.037262495951356 0.7982 0.6882 1680270 ChemDiv3_000585 CCCCN1CCN(CC1)c2nc(c3ccccc3)c4cc(C)ccc4n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K14 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.889 0.897601825842697 0.365946964584091 0.3666 0.8764 3020635 ChemDiv3_000586 COC(=O)Oc1cc2oc(=O)sc2cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K15 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 1.0 1.0086018258427 0.411201009194237 0.253 0.5303 3117705 ChemDiv3_000587 COc1ccc(cc1)C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c4ccc(C)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K16 compound treatment 32.222 32.4 2.98 6.333 6.42 1.81 16.3 16.3086018258427 0.853625601070005 3.2558 0.9077 1915086 ChemDiv3_000588 OCCNC(=S)Nc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K17 compound treatment 1.444 1.58 1.75 1.25 1.34 1.16 0.364 0.372601825842697 0.151907564400967 1.7634 0.8399 3020636 ChemDiv3_000589 CCc1ccc(cc1)C(=O)Nc2nccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K18 compound treatment 1.273 1.41 1.67 1.188 1.28 1.13 1.0 1.0086018258427 0.411201009194237 1.855 0.9012 1362496 ChemDiv3_000590 O=C(Nn1cnc2ccccc2c1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K19 compound treatment 0.1 0.238 0.32 -0.615 -0.527 -0.51 -0.091 -0.0823981741573033 -0.0335932490910739 -0.1307 -0.217 3117706 ChemDiv3_000591 NC(=O)C[n+]1cccc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K20 compound treatment 4.917 5.05 2.41 4.4 4.49 1.69 1.667 1.6756018258427 0.518847505010571 2.6644 0.8923 3117707 ChemDiv3_000592 C/C(=N\N)/c1c(c2ccccc2)c3cc(Br)ccc3[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K21 compound treatment 5.455 5.59 2.45 1.2 1.29 1.14 1.524 1.5326018258427 0.500160179054478 2.3617 0.859 1318329 ChemDiv3_000593 OCC1(CC2CC3C1)CC(CO)(C2)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K22 compound treatment 5.333 5.47 2.44 1.75 1.84 1.31 2.71 2.7186018258427 0.615061222280537 2.5233 0.8883 1110839 ChemDiv3_000594 OC(=O)c1ccccc1C(=O)OCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K23 mock treatment -0.4 -0.262 -0.35 -0.083 0.00483 0.0 1.25 1.2586018258427 0.458373540044795 0.0649 0.1125 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 K24 mock treatment 0.913 1.05 1.4 -0.059 0.0288 0.03 -0.071 -0.0623981741573033 -0.0254393671793359 0.8123 0.5782 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L01 compound treatment 5.222 5.36 2.43 2.667 2.75 1.5 3.364 3.3726018258427 0.654031651858849 2.6468 0.903 1272387 ChemDiv3_000595 CC(=O)Nc1ccc(NC(=O)c2ccnn2C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L02 compound treatment 0.3 0.438 0.59 0.125 0.213 0.21 0.231 0.239601825842697 0.0976842496879089 0.5132 0.8172 3020637 ChemDiv3_000596 C(Sc1nnc(o1)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L03 compound treatment 4.636 4.77 2.38 1.273 1.36 1.17 3.25 3.2586018258427 0.648002713994635 2.4218 0.8874 3117708 ChemDiv3_000597 COC(=O)c1ccc(/C=N/c2ccc3oc(nc3c2)c4cccc(OC)c4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L04 compound treatment 2.0 2.14 1.94 0.182 0.27 0.26 0.818 0.826601825842697 0.337000683797421 1.4657 0.7378 3020638 ChemDiv3_000598 Cc1csc2nc(CSc3ccc(Cl)cc3)c(Br)n12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L05 compound treatment 0.182 0.32 0.43 0.4 0.488 0.47 -0.054 -0.0453981741573034 -0.0185085675543585 0.5088 0.7984 3117709 ChemDiv3_000599 CC(=O)NC(=O)c/1cc2ccccc2o\c1=N/c3ccc(cc3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L06 compound treatment 0.95 1.09 1.45 0.944 1.03 1.0 -0.152 -0.143398174157303 -0.058462588921875 1.3825 0.7832 3020639 ChemDiv3_000600 S=c1cc[nH]c(=S)n1c2nc(sc2c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L07 compound treatment 8.0 8.14 2.6 1.308 1.4 1.18 0.375 0.383601825842697 0.156392199452423 2.2728 0.7945 3117710 ChemDiv3_000601 CC(=O)N1CCc2cc(/N=C/c3ccc(Cl)cc3)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L08 compound treatment 7.882 8.02 2.6 1.143 1.23 1.12 0.167 0.175601825842697 0.0715918275703471 2.1845 0.7727 3020640 ChemDiv3_000602 Cc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L09 compound treatment 9.615 9.75 2.67 1.707 1.79 1.3 8.5 8.5086018258427 0.788150483478695 2.7452 0.8945 3117711 ChemDiv3_000603 Cc1n[nH]c(C)c1Sc2ccccc2/N=C/c3ccc(C)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L10 compound treatment 5.263 5.4 2.44 4.609 4.7 1.7 3.944 3.9526018258427 0.680892099641063 2.7843 0.9126 1663127 ChemDiv3_000604 CC(C)OC(=O)C1=C(C)NC(=S)NC1c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L11 compound treatment 14.4 14.5 2.79 13.706 13.8 2.0 0.5 0.508601825842697 0.207353961400786 2.8849 0.8391 1238798 ChemDiv3_000605 CC[N+]1=C(C)C(C)(C)c2cc(ccc12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L12 compound treatment 2.93 3.07 2.15 0.263 0.351 0.34 1.645 1.6536018258427 0.516091847899186 1.738 0.7754 3117713 ChemDiv3_000606 Brc1cccc(NC(=O)c2cccc3-c4ccccc4C(=O)c32)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L13 compound treatment 0.3 0.438 0.59 0.7 0.788 0.76 0.083 0.0916018258426967 0.0373455235410472 0.7998 0.8313 1507618 ChemDiv3_000607 COc1ccc2oc(=N)c(cc2c1)c3nc4ccccc4[nH]3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L14 compound treatment 2.1 2.24 1.97 0.1 0.188 0.18 1.444 1.4526018258427 0.488843186618598 1.5239 0.7482 3020641 ChemDiv3_000608 CNc1ncnc(S)c1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L15 compound treatment 0.3 0.438 0.59 -0.125 -0.0372 -0.04 0.364 0.372601825842697 0.151907564400967 0.4047 0.6684 1703537 ChemDiv3_000609 O=C(CN1C(=O)c2ccccc2C1=O)Nc3nccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L16 compound treatment 2.75 2.89 2.12 0.0 0.0878 0.09 -0.462 -0.453398174157303 -0.184847758553815 1.1666 0.5477 3117714 ChemDiv3_000610 Oc1ccc(Cl)cc1/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L17 compound treatment 0.182 0.32 0.43 0.133 0.221 0.21 0.222 0.230601825842697 0.0940150028276267 0.4245 0.8716 1529335 ChemDiv3_000611 OC(=O)C=C1C2CC3CC(C2)CC1C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L18 compound treatment 2.067 2.2 1.96 0.647 0.735 0.71 0.091 0.0996018258426967 0.0406070763057424 1.5656 0.7508 3117715 ChemDiv3_000612 Clc1ccccc1/C=C\2/SC(=O)N(C2=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L19 compound treatment 1.7 1.84 1.84 6.0 6.09 1.79 0.222 0.230601825842697 0.0940150028276267 2.1526 0.837 3117716 ChemDiv3_000613 CCOc1ccc(/C=C(\NC(=O)c2ccccc2)/C(=O)NC)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L20 compound treatment 16.85 17.0 2.83 3.2 3.29 1.57 2.692 2.7006018258427 0.613817201436238 2.8948 0.8788 3020642 ChemDiv3_000614 COc1cccc2ccc(Cl)nc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L21 compound treatment 5.164 5.3 2.43 2.433 2.52 1.46 2.46 2.4686018258427 0.596759233004819 2.5887 0.8942 3020643 ChemDiv3_000615 CN/C=C\1/C=C(SC1=S)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L22 compound treatment 0.0 0.138 0.18 1.167 1.25 1.13 0.65 0.658601825842697 0.268508075738821 0.9109 0.7777 3117717 ChemDiv3_000616 N#CCC(c1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L23 mock treatment -0.56 -0.422 -0.56 0.095 0.183 0.18 -0.125 -0.116398174157303 -0.0474548483410286 -0.2511 -0.4231 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 L24 mock treatment -0.449 -0.311 -0.42 0.31 0.398 0.39 0.375 0.383601825842697 0.156392199452423 0.0724 0.1231 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M01 compound treatment 0.154 0.292 0.39 -0.294 -0.206 -0.2 0.382 0.390601825842697 0.159246058121531 0.2018 0.433 1490670 ChemDiv3_000617 O=C(Oc1ccccc1)Oc2ccc3oc(=O)sc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M02 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 -0.0288 -0.0958 3117718 ChemDiv3_000618 Cc1ccc(Oc2ccc(C)c(C)c2)cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M03 compound treatment 0.636 0.774 1.03 0.333 0.421 0.41 0.111 0.119601825842697 0.0487609582174805 0.8605 0.7734 1380597 ChemDiv3_000619 COc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M04 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 3020644 ChemDiv3_000620 FC(F)(F)C(=O)N(CN1C(=O)CCC1=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M05 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.286 0.294601825842697 0.120107424945189 0.3351 0.8314 1629777 ChemDiv3_000621 Nc1ccc(Br)cc1C(O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M06 compound treatment 0.125 0.263 0.35 0.333 0.421 0.41 1.5 1.5086018258427 0.496834224667043 0.7248 0.9899 3117719 ChemDiv3_000622 CNc1cc(NC)c2ncnc3-c4ccccc4C(=O)c1c32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M07 compound treatment -0.2 -0.0623 -0.08 0.273 0.361 0.35 0.091 0.0996018258426967 0.0406070763057424 0.1771 0.4899 3020645 ChemDiv3_000623 CC(C)C1CCC(C)/C(=C/c2ccc(NC(=O)CCC(=O)O)cc2)/C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M08 compound treatment 1.273 1.41 1.67 -0.308 -0.22 -0.21 1.0 1.0086018258427 0.411201009194237 1.0775 0.6223 1472960 ChemDiv3_000624 COc1ccc2CN(C(=O)c2c1OC)c3nnc[nH]3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M09 compound treatment 0.1 0.238 0.32 1.467 1.55 1.23 0.0 0.00860182584269665 0.00350691360733426 0.8966 0.7049 3020646 ChemDiv3_000625 CC(=O)n1c2ccccc2c3cc(Br)ccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M10 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 3117720 ChemDiv3_000626 COc1ccc(/C=N/c2cccc(Cl)c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M11 compound treatment 3.222 3.36 2.2 1.625 1.71 1.28 1.286 1.2946018258427 0.464383901072746 2.2792 0.8798 1922766 ChemDiv3_000627 Oc1ccccc1/C=N/c2ccc(cc2)c3nc4ccccc4s3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M12 compound treatment -0.687 -0.549 -0.73 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.4251 -0.5711 3020648 ChemDiv3_000628 CCN1C(=C(C#N)C#N)C=Cc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M13 compound treatment 0.182 0.32 0.43 0.929 1.02 0.98 -0.041 -0.0323981741573034 -0.0132085443117288 0.8075 0.7523 1708776 ChemDiv3_000629 C1CC[N+]2(C1)CCN(CC2)c3ncccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M14 compound treatment 0.125 0.263 0.35 -0.5 -0.412 -0.4 0.4 0.408601825842697 0.166584551842096 0.0685 0.123 1728722 ChemDiv3_000630 COc1ccc(cc1)N2C(=O)c3ccc(Oc4ccccc4)cc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M15 compound treatment 4.6 4.74 2.38 0.941 1.03 1.0 0.444 0.452601825842697 0.184523092047919 2.0543 0.7949 3020649 ChemDiv3_000631 COc1cccc(/N=C\c2c[nH]c3ccccc23)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M16 compound treatment 0.75 0.888 1.19 -0.083 0.00483 0.0 0.5 0.508601825842697 0.207353961400786 0.8075 0.6704 3117721 ChemDiv3_000632 Brc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)/C=C/c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M17 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 0.0692 0.3642 1294702 ChemDiv3_000633 C1CCCN(CC1)c2nc(nc(n2)N3CCCCCC3)N4CCCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M18 compound treatment 0.625 0.763 1.02 -0.1 -0.0122 -0.01 0.222 0.230601825842697 0.0940150028276267 0.6361 0.6212 3117722 ChemDiv3_000634 Brc1ccc(NC(=O)Nc2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M19 compound treatment 0.222 0.36 0.48 0.154 0.242 0.23 0.333 0.341601825842697 0.139269047437773 0.4932 0.8924 1311944 ChemDiv3_000635 c1c(nc2ccccn12)c3ccc(cc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M20 compound treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 -0.0401 -0.2722 1216291 ChemDiv3_000636 OCCNC(=S)NC1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M21 compound treatment 1.25 1.39 1.66 1.1 1.19 1.1 0.889 0.897601825842697 0.365946964584091 1.8017 0.8915 1664260 ChemDiv3_000637 OC(=O)c1cc(ccc1O)C2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M22 compound treatment -0.2 -0.0623 -0.08 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 -0.0884 -0.8983 3020650 ChemDiv3_000638 Fc1ccccc1C(=O)Nc2cc(ccc2Br)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M23 mock treatment -0.3 -0.162 -0.22 0.2 0.288 0.28 -0.125 -0.116398174157303 -0.0474548483410286 0.0082 0.0231 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 M24 mock treatment -0.114 0.0237 0.03 0.375 0.463 0.45 -0.182 -0.173398174157303 -0.0706934117894821 0.2362 0.5194 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N01 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.2 -0.191398174157303 -0.0780319055100464 0.0483 0.2399 3020651 ChemDiv3_000639 Cn1nccc1C(=O)Nc2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N02 compound treatment -0.143 -0.00531 -0.01 0.222 0.31 0.3 -0.111 -0.102398174157303 -0.041747131002812 0.145 0.4786 3117723 ChemDiv3_000640 COC(=O)CSc1nnc(o1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N03 compound treatment 1.75 1.89 1.86 0.556 0.644 0.62 2.714 2.7226018258427 0.615336218430088 1.7899 0.87 3117724 ChemDiv3_000641 COc1cc(Br)cc(/C=N/c2cccc(c2)c3nc4ccccc4o3)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N04 compound treatment 0.857 0.995 1.33 0.011 0.0988 0.1 1.3 1.3086018258427 0.466674782904268 1.0924 0.7734 1628862 ChemDiv3_000642 CCOC(=O)c1csc(NC(=O)c2ccc(cc2)S(=O)(=O)N(CC)CC)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N05 compound treatment 1.0 1.14 1.52 -0.4 -0.312 -0.3 1.556 1.5646018258427 0.504506474569214 0.9948 0.6101 1290427 ChemDiv3_000643 CC(=O)Oc1ccccc1N(C(=O)C)S(=O)(=O)c2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N06 compound treatment 0.222 0.36 0.48 -0.091 -0.00317 0.0 0.222 0.230601825842697 0.0940150028276267 0.3301 0.6738 1570356 ChemDiv3_000644 CC(C)(C)C(=O)Nc1c(Cl)sc2nccc(=O)n12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N07 compound treatment 1.7 1.84 1.84 4.714 4.8 1.71 0.857 0.865601825842697 0.35290075352531 2.257 0.8882 3020698 ChemDiv3_000645 CC(=O)N1CCc2cc(/N=C/c3ccc(O)cc3)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N08 compound treatment 1.563 1.7 1.79 0.278 0.366 0.35 -0.029 -0.0203981741573033 -0.00831621516468593 1.2351 0.6757 3020699 ChemDiv3_000646 CN(C)/C=C/c1cc(=S)c2ccccc2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N09 compound treatment 2.462 2.6 2.06 0.727 0.815 0.79 1.286 1.2946018258427 0.464383901072746 1.9126 0.8486 1598396 ChemDiv3_000647 CSc1nnc-2c(OC(Nc3ccccc32)C4CCC(=CC4)C)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N10 compound treatment 1.1 1.24 1.58 0.875 0.963 0.93 0.778 0.786601825842697 0.320692919973945 1.635 0.8784 3020700 ChemDiv3_000648 Oc1ccc(/C=C/2\SC(=S)N(CCc3ccccc3)C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N11 compound treatment 0.9 1.04 1.39 0.0 0.0878 0.09 0.889 0.897601825842697 0.365946964584091 1.0612 0.7385 3020701 ChemDiv3_000649 CN1/C(=C/C=C/c2oc3ccccc3[n+]2C)/Oc4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N12 compound treatment 0.917 1.05 1.41 0.2 0.288 0.28 3.462 3.4706018258427 0.65899763863377 1.3554 0.8573 3117725 ChemDiv3_000650 Clc1ccc(/C=N/C(=O)CC#N)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N13 compound treatment 0.714 0.852 1.14 0.778 0.866 0.84 1.444 1.4526018258427 0.488843186618598 1.4236 0.9516 1340722 ChemDiv3_000651 N=c1oc2ccc3ccccc3c2cc1C(=O)Nc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N14 compound treatment 0.0 0.138 0.18 0.5 0.588 0.57 0.2 0.208601825842697 0.0850457327247149 0.484 0.801 3117726 ChemDiv3_000652 COc1cc(/C=C\2/SC(=S)N(CC=C)C2=O)ccc1OC(=O)c3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N15 compound treatment 1.625 1.76 1.82 1.0 1.09 1.05 1.833 1.8416018258427 0.538387790325749 1.968 0.9077 3020702 ChemDiv3_000653 CC1=N/C(=C/c2cccnc2)/C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N16 compound treatment 0.143 0.281 0.38 -0.375 -0.287 -0.28 -0.25 -0.241398174157303 -0.0984166102893915 -7.0E-4 -0.0015 3117727 ChemDiv3_000654 CCN1/C(=C/c2ccc3ccccc3[n+]2CC)/Sc4cc(NC(=O)C)ccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N17 compound treatment 1.571 1.71 1.8 1.615 1.7 1.28 2.444 2.4526018258427 0.595507660110738 2.1177 0.9278 1208186 ChemDiv3_000655 OC(=O)c1cc(nc2ccc(Br)cc12)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N18 compound treatment 0.333 0.471 0.63 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.4405 0.6918 3020703 ChemDiv3_000656 CCN1C(=O)/C(=C\C(=C\c2ccccc2)\C)/SC1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N19 compound treatment 1.222 1.36 1.64 1.5 1.59 1.24 -0.1 -0.0913981741573034 -0.037262495951356 1.6442 0.7981 3020704 ChemDiv3_000657 CN1C(=O)/C(=C\Nc2ccccc2)/C=C1c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N20 compound treatment 1.667 1.8 1.83 2.294 2.38 1.43 0.7 0.708601825842697 0.288892780518166 2.0519 0.8754 3117728 ChemDiv3_000658 Cc1cccc(c1)N2C(=O)/C(=C\3/C(=O)Nc4ccccc34)/SC2=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N21 compound treatment 4.2 4.34 2.34 -0.083 0.00483 0.0 1.857 1.8656018258427 0.541042896575878 1.6634 0.6939 1544837 ChemDiv3_000659 Cc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N22 compound treatment 3.889 4.03 2.3 3.778 3.87 1.63 0.625 0.633601825842697 0.258315723349149 2.4195 0.8544 1021435 ChemDiv3_000660 Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N23 mock treatment -0.187 -0.0493 -0.07 -0.3 -0.212 -0.21 -0.273 -0.264398174157303 -0.10779357448789 -0.2189 -0.9076 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 N24 mock treatment -0.075 0.0627 0.08 0.0 0.0878 0.09 0.13 0.138601825842697 0.0565071460336317 0.1301 0.985 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O01 compound treatment 3.625 3.76 2.26 -0.273 -0.185 -0.18 0.222 0.230601825842697 0.0940150028276267 1.258 0.5534 1913320 ChemDiv3_000661 O=C(Oc1ccccc1)/C=C/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O02 compound treatment 4.0 4.14 2.31 1.556 1.64 1.26 0.7 0.708601825842697 0.288892780518166 2.2286 0.8414 3020705 ChemDiv3_000662 Cc1cc(C)c(NC(=S)NC(=O)c2ccccc2)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O03 compound treatment 0.111 0.249 0.33 1.167 1.25 1.13 0.091 0.0996018258426967 0.0406070763057424 0.865 0.7368 3117729 ChemDiv3_000663 CCOc1ccc(N/C=N/c2ccc(OCC)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O04 compound treatment 0.182 0.32 0.43 0.429 0.517 0.5 0.4 0.408601825842697 0.166584551842096 0.6318 0.9308 1253491 ChemDiv3_000664 N#CCCN(Cn1c2ccccc2c3ccccc13)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O05 compound treatment 4.889 5.03 2.4 0.3 0.388 0.38 -0.05 -0.0413981741573034 -0.0168777911720109 1.5955 0.6555 1678987 ChemDiv3_000665 Cc1ccc2nc(cc(C(=O)NCc3ccccc3)c2c1)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O06 compound treatment 0.692 0.83 1.11 -0.184 -0.0962 -0.09 -0.167 -0.158398174157303 -0.0645780003556786 0.5493 0.4927 1464157 ChemDiv3_000666 Cc1cc(C)c(cc1C(=O)c2ccccc2)C(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O07 compound treatment 5.636 5.77 2.47 6.867 6.95 1.83 2.182 2.1906018258427 0.573424805742052 2.8117 0.9 1645442 ChemDiv3_000667 CCOC(=O)c1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O08 compound treatment 8.385 8.52 2.62 7.412 7.5 1.85 3.1 3.1086018258427 0.639622459231985 2.9505 0.9021 1026640 ChemDiv3_000668 Nc1ccccc1CC(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O09 compound treatment 5.077 5.21 2.42 2.4 2.49 1.45 0.625 0.633601825842697 0.258315723349149 2.3856 0.8414 1267081 ChemDiv3_000669 CCN(CC)S(=O)(=O)c1cc(ccc1C)C(=O)Nc2ccccc2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O10 compound treatment 0.333 0.471 0.63 -0.1 -0.0122 -0.01 -0.071 -0.0623981741573033 -0.0254393671793359 0.3418 0.5427 3117730 ChemDiv3_000670 CCOc1ccc(/C=N/c2ccc3sc(C)nc3c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O11 compound treatment 0.707 0.845 1.13 -0.031 0.0568 0.06 1.091 1.0996018258427 0.429570645988701 0.9317 0.7704 3020706 ChemDiv3_000671 CC(C)(C)c1cc(c2OCN(CC(=O)O)Cc2c1)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O12 compound treatment 5.581 5.72 2.46 -0.214 -0.126 -0.12 0.7 0.708601825842697 0.288892780518166 1.5177 0.6115 3117731 ChemDiv3_000672 CCN(CC)c1ccc2cc(C(=O)N)/c(=N/c3ccc(F)cc3)/oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O13 compound treatment -0.111 0.0267 0.04 0.222 0.31 0.3 0.111 0.119601825842697 0.0487609582174805 0.222 0.7253 3020707 ChemDiv3_000673 Clc1ccc2nc(Cl)cc(c3ccccc3)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O14 compound treatment 1.1 1.24 1.58 -0.25 -0.162 -0.16 -0.3 -0.291398174157303 -0.118801315068737 0.7523 0.4728 3117732 ChemDiv3_000674 Cc1cccc(C)c1OC(=O)Cc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O15 compound treatment 0.615 0.753 1.01 0.0 0.0878 0.09 0.727 0.735601825842697 0.299900521099013 0.8032 0.7625 3020708 ChemDiv3_000675 C(=N/c1cccc2ccccc12)/c3c[nH]c4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O16 compound treatment -0.182 -0.0443 -0.06 0.111 0.199 0.19 0.857 0.865601825842697 0.35290075352531 0.2807 0.6908 1675948 ChemDiv3_000676 OC(=O)C(NC(=O)c1ccc(F)cc1)C2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O17 compound treatment 0.1 0.238 0.32 0.0 0.0878 0.09 1.8 1.8086018258427 0.534670078533928 0.5412 0.8622 1019063 ChemDiv3_000677 CC(C)(C)c1ccc(O)c(N)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O18 compound treatment 2.75 2.89 2.12 0.333 0.421 0.41 0.273 0.281601825842697 0.114807401702559 1.5258 0.7056 1676074 ChemDiv3_000678 OC(=O)C1CCC(CC1)c2ccc(cc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O19 compound treatment 0.75 0.888 1.19 3.083 3.17 1.56 0.182 0.190601825842697 0.0777072390041506 1.6281 0.8315 3020709 ChemDiv3_000679 CC(C(=O)c1ccccc1)[n+]2cccc(Br)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O20 compound treatment 1.733 1.87 1.86 3.333 3.42 1.59 6.269 6.2776018258427 0.74996885738322 2.4201 0.9477 1276194 ChemDiv3_000680 CC1(CC2CC3C1)CC(C2)(C3)NC(=O)c4ccc(Cl)cc4Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O21 compound treatment 9.0 9.14 2.64 2.478 2.57 1.47 -0.111 -0.102398174157303 -0.041747131002812 2.3482 0.7769 1695393 ChemDiv3_000681 O=C(N1CCOCC1)C2(CC3CC4C2)CC(C3)(C4)C(=O)N5CCOCC5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O22 compound treatment 2.136 2.27 1.98 2.448 2.54 1.46 1.818 1.8266018258427 0.536707656976477 2.2956 0.9119 1315761 ChemDiv3_000682 CCN(CC)S(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O23 mock treatment 0.188 0.326 0.44 0.278 0.366 0.35 0.1 0.108601825842697 0.0442763231660246 0.4814 0.8551 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 O24 mock treatment 0.507 0.645 0.86 -0.231 -0.143 -0.14 0.621 0.629601825842697 0.256684946966801 0.5657 0.6218 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P01 compound treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 1.5 1.5086018258427 0.496834224667043 0.365 0.7206 1316678 ChemDiv3_000683 O=C(c1ccccc1)C2(CN3CN4CN(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P02 compound treatment 0.273 0.411 0.55 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.342 0.6138 3117733 ChemDiv3_000684 CC(C)OC(=O)CSc1nnc(o1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P03 compound treatment 3.556 3.69 2.25 -0.125 -0.0372 -0.04 1.909 1.9176018258427 0.546660017767646 1.5965 0.6881 1919584 ChemDiv3_000685 Oc1ccccc1/C=N/c2ccc3oc(nc3c2)c4cccc(I)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P04 compound treatment 3.0 3.14 2.17 0.0 0.0878 0.09 4.0 4.0086018258427 0.683195872886673 1.6947 0.7453 3020710 ChemDiv3_000686 OCCNC(=O)c1cc[n+](CC(=O)c2cccs2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P05 compound treatment 1.7 1.84 1.84 2.0 2.09 1.37 0.571 0.579601825842697 0.236300242187456 1.9936 0.8627 1512305 ChemDiv3_000687 O=C(Oc1ccccc1N(C(=O)c2ccccc2)S(=O)(=O)c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P06 compound treatment -0.294 -0.156 -0.21 1.524 1.61 1.25 -0.182 -0.173398174157303 -0.0706934117894821 0.5598 0.4413 3020711 ChemDiv3_000688 Cc1ccc(/N=C/c2cn(nc2c3ccccc3)c4ccccc4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P07 compound treatment -0.091 0.0467 0.06 -0.562 -0.474 -0.46 -0.3 -0.291398174157303 -0.118801315068737 -0.2976 -0.6222 1010956 ChemDiv3_000689 FC(F)(F)C(=O)Nc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P08 compound treatment 2.103 2.24 1.97 0.75 0.838 0.81 0.333 0.341601825842697 0.139269047437773 1.686 0.7898 3117734 ChemDiv3_000690 CC(C)C1CCC(C)CC1OC(=O)Cn2c[n+](C)c3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P09 compound treatment 11.417 11.6 2.72 7.375 7.46 1.85 9.313 9.3216018258427 0.798582265589537 3.1 0.9157 3020712 ChemDiv3_000691 OC(=O)CCn1c(SCCOc2ccccc2)nc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P10 compound treatment 5.444 5.58 2.45 5.783 5.87 1.78 7.75 7.7586018258427 0.777134007983248 2.8911 0.9246 3117735 ChemDiv3_000692 Cc1ccc(NC(=O)CN2C(=O)/C(=C\c3ccccc3)/SC2=S)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P11 compound treatment -0.571 -0.433 -0.58 0.12 0.208 0.2 0.1 0.108601825842697 0.0442763231660246 -0.1927 -0.3134 3020713 ChemDiv3_000693 COc1cc2sc(C)nc2c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P12 compound treatment 2.184 2.32 1.99 3.143 3.23 1.56 0.277 0.285601825842697 0.116438178084906 2.1196 0.8363 3117736 ChemDiv3_000694 CC1(CCC2(CC(=O)c3ccccc3)CC1)CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P13 compound treatment 0.8 0.938 1.25 0.7 0.788 0.76 0.389 0.397601825842697 0.16209991679064 1.2577 0.8519 3020714 ChemDiv3_000695 Nc1c(C#N)c(C(=O)c2ccc(Br)cc2)n3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P14 compound treatment 0.455 0.593 0.79 0.111 0.199 0.19 0.111 0.119601825842697 0.0487609582174805 0.5967 0.7306 3117737 ChemDiv3_000696 CCNc1nc(F)cc(=O)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P15 compound treatment 4.222 4.36 2.34 6.1 6.19 1.8 2.0 2.0086018258427 0.556067194301071 2.7074 0.9025 1476541 ChemDiv3_000697 OC(=O)c1ccc(NS(=O)(=O)c2ccc3NC(=O)c4cccc2c34)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P16 compound treatment 4.545 4.68 2.37 -0.143 -0.0552 -0.05 0.8 0.808601825842697 0.329662190076857 1.529 0.6383 1722951 ChemDiv3_000698 C1CCC2(C1)Cc3ccccc3-c4nnc(c5ccccc5)n42 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P17 compound treatment -0.3 -0.162 -0.22 0.938 1.03 0.99 0.125 0.133601825842697 0.0544686755556971 0.4797 0.4711 3117738 ChemDiv3_000699 CCC(O)(CC)C1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P18 compound treatment 3.316 3.45 2.22 2.619 2.71 1.49 112.889 112.897601825843 0.974721531020078 2.7038 0.9505 1912570 ChemDiv3_000700 Cc1ccc(CCS(=O)(=O)c2ccc(cc2)C(C)(C)C)c[n+]1CC(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P19 compound treatment 4.9 5.04 2.41 5.933 6.02 1.79 2.4 2.4086018258427 0.592011766230742 2.7625 0.9043 3020715 ChemDiv3_000701 CN/C=C\1/C=C(N(C)C1=S)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P20 compound treatment -0.123 0.0147 0.02 0.579 0.667 0.65 1.031 1.0396018258427 0.417629018477694 0.6252 0.8128 3117739 ChemDiv3_000702 COc1ccc(/C=C\2/SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P21 compound treatment 25.529 25.7 2.93 11.273 11.4 1.96 10.8 10.8086018258427 0.814571247324027 3.2924 0.9103 3020716 ChemDiv3_000703 COc1ccc(OCCSc2ncnc3[nH]cnc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P22 compound treatment 14.333 14.5 2.79 17.0 17.1 2.05 11.95 11.9586018258427 0.824869610788441 3.2658 0.919 1343334 ChemDiv3_000704 COC(=O)C1=C(C)NC2=C(C1c3ccncc3)C(=O)CC(C)(C)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P23 mock treatment 0.273 0.411 0.55 0.1 0.188 0.18 -0.071 -0.0623981741573033 -0.0254393671793359 0.4073 0.7035 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2002 P24 mock treatment -0.005 0.133 0.18 0.472 0.56 0.54 0.094 0.102601825842697 0.0418301585925032 0.4395 0.7685 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A01 compound treatment 0.0 0.138 0.18 1.267 1.35 1.16 2.625 2.6336018258427 0.609090470949453 1.1297 0.8519 1702421 ChemDiv3_001057 CCc1nccn1C(=O)CCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A02 compound treatment -0.125 0.0127 0.02 -0.786 -0.698 -0.68 -0.08 -0.0713981741573033 -0.029108614039618 -0.3973 -0.587 1479194 ChemDiv3_001058 Clc1ccc(cc1)C(=O)Nc2cc3ccccc3oc2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A03 compound treatment 0.0 0.138 0.18 0.556 0.644 0.62 0.667 0.675601825842697 0.275438875363799 0.6252 0.8856 1673755 ChemDiv3_001059 Cc1ccc(cc1NC(=O)c2ccccc2)c3nc4ccccc4s3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A04 compound treatment 4.222 4.36 2.34 -0.333 -0.245 -0.24 -0.417 -0.408398174157303 -0.166501524252404 1.1166 0.474 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-] 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A05 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 -0.0094 -0.0526 1545532 ChemDiv3_001061 Cc1ccccc1NC(=O)CCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A06 compound treatment -0.1 0.0377 0.05 0.125 0.213 0.21 0.333 0.341601825842697 0.139269047437773 0.2285 0.9003 1235446 ChemDiv3_001062 COC(=O)c1c(C)oc2ccc(cc12)N(C(=O)Oc3ccccc3)S(=O)(=O)c4ccc(C)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A07 compound treatment 0.222 0.36 0.48 0.095 0.183 0.18 -0.2 -0.191398174157303 -0.0780319055100464 0.3348 0.6459 3118599 ChemDiv3_001063 CC1C(Cc2ccc(C)cc2)C(=O)N(C1=O)c3cccc(c3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A08 compound treatment -0.2 -0.0623 -0.08 -0.385 -0.297 -0.29 -0.222 -0.213398174157303 -0.0870011756129582 -0.2644 -0.8478 1351878 ChemDiv3_001064 CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)n2nc3ccccc3n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A09 compound treatment 0.636 0.774 1.03 0.667 0.755 0.73 0.111 0.119601825842697 0.0487609582174805 1.0472 0.8263 1662979 ChemDiv3_001065 CCCc1cc2c(=O)c(c(C)oc2cc1OC(=O)C)c3ccc4OCOc4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A10 compound treatment 0.533 0.671 0.9 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.5982 0.663 1457143 ChemDiv3_001066 Cc1ccc(cc1)S(=O)(=O)N2C(C3CC2C=C3)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A11 compound treatment 2.125 2.26 1.98 0.625 0.713 0.69 0.75 0.758601825842697 0.309277485297512 1.7177 0.812 3020384 ChemDiv3_001067 O=C/1OC(=N\C1=C/C=C/c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A12 compound treatment 6.091 6.23 2.5 0.222 0.31 0.3 -0.222 -0.213398174157303 -0.0870011756129582 1.5652 0.6217 3118600 ChemDiv3_001068 Clc1ccc(/C=C/2\C(=O)NC(=O)N(C2=O)c3ccc(Cl)cc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A13 compound treatment 0.143 0.281 0.38 -0.273 -0.185 -0.18 0.313 0.321601825842697 0.131115165526035 0.1888 0.433 3020385 ChemDiv3_001069 CC(C)n1c(nc2ccccc12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A14 compound treatment -0.111 0.0267 0.04 -0.231 -0.143 -0.14 0.6 0.608601825842697 0.248123370959476 0.0838 0.2926 1226119 ChemDiv3_001070 Brc1ccc(NC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A15 compound treatment 0.556 0.694 0.93 1.625 1.71 1.28 0.273 0.281601825842697 0.114807401702559 1.34 0.8461 3020386 ChemDiv3_001071 N#Cc1c(/N=C/c2ccccc2)sc3CCCCc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A16 compound treatment -0.111 0.0267 0.04 -0.1 -0.0122 -0.01 -0.091 -0.0823981741573033 -0.0335932490910739 -0.0056 -0.1111 3118601 ChemDiv3_001072 CCC1=Nc2ccc(Br)cc2C(N1CC(=O)NN)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A17 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.0953 0.5141 1259740 ChemDiv3_001073 COc1ccc(cc1)C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A18 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.1313 0.6341 3020387 ChemDiv3_001074 CC[n+]1c(/C=C/N(C)c2ccccc2)sc3ccc(OC)cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A19 compound treatment 0.222 0.36 0.48 0.091 0.179 0.17 -0.2 -0.191398174157303 -0.0780319055100464 0.3325 0.6432 1267587 ChemDiv3_001075 CCOc1ccc2nc(ccc2c1)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A20 compound treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 -0.3 -0.291398174157303 -0.118801315068737 -0.0676 -0.4018 3020388 ChemDiv3_001076 CCN1/C(=C/C2=CC(=O)CC(C)(C)C2)/Sc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A21 compound treatment 3.4 3.54 2.23 3.0 3.09 1.54 1.5 1.5086018258427 0.496834224667043 2.4673 0.8941 3118602 ChemDiv3_001077 Cc1n[nH]c(=S)n(/N=C/c2ccccc2)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A22 compound treatment 2.2 2.34 2.0 0.933 1.02 0.99 0.7 0.708601825842697 0.288892780518166 1.8897 0.8415 1512849 ChemDiv3_001078 COc1ccccc1OC(C)C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A23 mock treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.125 -0.116398174157303 -0.0474548483410286 0.0039 0.0168 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 A24 mock treatment 0.273 0.411 0.55 0.875 0.963 0.93 -0.077 -0.0683981741573033 -0.0278855317528573 0.8391 0.7753 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B01 compound treatment 2.0 2.14 1.94 1.667 1.75 1.29 -0.111 -0.102398174157303 -0.041747131002812 1.8413 0.79 3118603 ChemDiv3_001079 Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(NCCO)nc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B02 compound treatment -0.286 -0.148 -0.2 -0.143 -0.0552 -0.05 -0.111 -0.102398174157303 -0.041747131002812 -0.1694 -0.8085 1487953 ChemDiv3_001080 COC(=O)c1c(NC(=O)C(C)C)sc2CCCc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B03 compound treatment 0.429 0.567 0.76 0.667 0.755 0.73 1.0 1.0086018258427 0.411201009194237 1.0967 0.9705 1608654 ChemDiv3_001081 COC(=O)C1=C(CCS1)NC(=O)c2ccc(cc2)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B04 compound treatment 0.429 0.567 0.76 0.125 0.213 0.21 0.143 0.151601825842697 0.0618071692762614 0.592 0.7518 1203988 ChemDiv3_001082 Cc1ccc(C)n1c2cccc(N)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B05 compound treatment 1.143 1.28 1.6 0.111 0.199 0.19 0.455 0.463601825842697 0.189007727099375 1.1454 0.7049 1593401 ChemDiv3_001083 CCCCn1c(S)nc2n(C)c(=O)[nH]c(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B06 compound treatment 1.778 1.92 1.87 -0.1 -0.0122 -0.01 1.1 1.1086018258427 0.431307688867198 1.3224 0.6887 3020389 ChemDiv3_001084 OC(=O)c1ccc(/C=C\2/C(=O)NC(=O)N(C2=O)c3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B07 compound treatment 2.0 2.14 1.94 1.6 1.69 1.27 0.222 0.230601825842697 0.0940150028276267 1.9088 0.8221 1483637 ChemDiv3_001085 COc1cc(cc(OC)c1OC)C(=O)N=C2C(=CC(=O)C=C2C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B08 compound treatment 0.714 0.852 1.14 0.9 0.988 0.96 0.889 0.897601825842697 0.365946964584091 1.4208 0.9278 1211323 ChemDiv3_001086 COc1ccc(CNc2ccc(F)cc2C)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B09 compound treatment 3.25 3.39 2.21 1.455 1.54 1.23 0.571 0.579601825842697 0.236300242187456 2.1206 0.8355 1504008 ChemDiv3_001087 OC(=O)c1cccc(Nc2nc(c3ccccc3)c4ccccc4n2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B10 compound treatment 2.917 3.05 2.15 0.556 0.644 0.62 0.714 0.722601825842697 0.294600497856383 1.7725 0.7844 1495584 ChemDiv3_001088 CC1(C)Cc2c(C#N)c(NC(=O)C(c3ccccc3)c4ccccc4)sc2CO1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B11 compound treatment 1.789 1.93 1.87 -0.1 -0.0122 -0.01 2.75 2.7586018258427 0.617787756398035 1.4322 0.7256 1679056 ChemDiv3_001089 COc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCCc25 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B12 compound treatment 0.556 0.694 0.93 0.375 0.463 0.45 0.0 0.00860182584269665 0.00350691360733426 0.7961 0.773 3118604 ChemDiv3_001090 CC(C)(C)/N=c\1/cccccc1NCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B13 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.035 -0.0263981741573034 -0.0107623797382073 0.1492 0.7346 3020431 ChemDiv3_001091 CC1=C/C(=C/c2ccco2)/C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B14 compound treatment 2.625 2.76 2.09 2.4 2.49 1.45 2.333 2.3416018258427 0.586530664487742 2.3867 0.9124 1567047 ChemDiv3_001092 COc1cc(cc(OC)c1OC)C2NCCS2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B15 compound treatment 0.143 0.281 0.38 0.875 0.963 0.93 0.9 0.908601825842697 0.370431599635547 0.9688 0.9045 3118605 ChemDiv3_001093 Cn1c(=O)n(C)c2ncn(C=C)c2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B16 compound treatment 0.429 0.567 0.76 0.727 0.815 0.79 0.333 0.341601825842697 0.139269047437773 0.9733 0.8827 1521623 ChemDiv3_001094 Cc1ccccc1OCC(O)Cn2c3ccccc3c4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B17 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 0.444 0.452601825842697 0.184523092047919 0.324 0.9998 3020432 ChemDiv3_001095 Oc1ccccc1c2cc(cc(n2)c3ccccc3)c4ccc5OCOc5c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B18 compound treatment 0.222 0.36 0.48 0.444 0.532 0.51 0.0 0.00860182584269665 0.00350691360733426 0.5769 0.8189 1643074 ChemDiv3_001096 CN(C)c1ccc(cc1)C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c5ccc(C)c(Cl)c5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B19 compound treatment 2.25 2.39 2.01 2.111 2.2 1.4 0.75 0.758601825842697 0.309277485297512 2.1445 0.8697 1726140 ChemDiv3_001097 CC1(C)Cc2c(sc3ncn4nc(COc5ccc(Cl)cc5)nc4c23)C(C)(C)N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B20 compound treatment 0.455 0.593 0.79 0.5 0.588 0.57 0.444 0.452601825842697 0.184523092047919 0.8926 0.899 1237367 ChemDiv3_001098 O=C(C1c2ccccc2Oc3ccccc13)N4CCc5ccccc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B21 compound treatment 0.455 0.593 0.79 1.333 1.42 1.19 0.0 0.00860182584269665 0.00350691360733426 1.1448 0.8021 3020434 ChemDiv3_001099 CC(C)(C)OC(=O)NC(=N)n1cccn1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B22 compound treatment 4.0 4.14 2.31 1.333 1.42 1.19 1.5 1.5086018258427 0.496834224667043 2.3072 0.8719 1449384 ChemDiv3_001100 COc1ccccc1NC(=O)c2cccc(c2)S(=O)(=O)N3CCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B23 mock treatment -0.16 -0.0223 -0.03 -0.2 -0.112 -0.11 4.083 4.0916018258427 0.686529052109603 0.3164 0.4549 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 B24 mock treatment 0.25 0.388 0.52 0.0 0.0878 0.09 -0.133 -0.124398174157303 -0.0507164011057238 0.319 0.6047 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C01 compound treatment 0.333 0.471 0.63 0.0 0.0878 0.09 -0.462 -0.453398174157303 -0.184847758553815 0.3056 0.4622 1056652 ChemDiv3_001101 CC(C)(C)NC(=O)c1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C02 compound treatment 0.455 0.593 0.79 0.021 0.109 0.11 -0.091 -0.0823981741573033 -0.0335932490910739 0.4989 0.6236 1434405 ChemDiv3_001102 O=C(COc1ccc2ccccc2c1)Oc3ccc(cc3)C(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C03 compound treatment 0.222 0.36 0.48 0.182 0.27 0.26 0.273 0.281601825842697 0.114807401702559 0.4947 0.8848 1247192 ChemDiv3_001103 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C04 compound treatment 0.091 0.229 0.31 0.5 0.588 0.57 1.0 1.0086018258427 0.411201009194237 0.7425 0.9696 3020435 ChemDiv3_001104 COc1ccc(cc1)c2cs/c(=N\c3ccccc3)/n2CCCN(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C05 compound treatment 0.0 0.138 0.18 0.3 0.388 0.38 -0.182 -0.173398174157303 -0.0706934117894821 0.2823 0.6655 1348473 ChemDiv3_001105 O=C(Nc1cccc2ccccc12)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C06 compound treatment 0.364 0.502 0.67 0.357 0.445 0.43 0.222 0.230601825842697 0.0940150028276267 0.6901 0.8599 1500590 ChemDiv3_001106 O=C(Nc1cc2c(ccc3ccccc32)oc1=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C07 compound treatment 0.636 0.774 1.03 2.0 2.09 1.37 3.909 3.9176018258427 0.679429040447574 1.7819 0.9642 1484356 ChemDiv3_001107 CCN(CC)C(=S)SCc1cn2cccc(C)c2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C08 compound treatment 7.643 7.78 2.59 4.588 4.68 1.7 2.8 2.8086018258427 0.621124280706909 2.8346 0.8977 3020436 ChemDiv3_001108 O=C(Nc1ccc(C#N)cc1)/C=C/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C09 compound treatment 0.846 0.984 1.31 0.2 0.288 0.28 0.182 0.190601825842697 0.0777072390041506 0.965 0.7167 1425597 ChemDiv3_001109 CCOC(=O)c1ccc(o1)c2coc3cc(OC(=O)C)c(CC)cc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C10 compound treatment 1.28 1.42 1.67 3.147 3.23 1.56 1.667 1.6756018258427 0.518847505010571 2.1675 0.9235 3118606 ChemDiv3_001110 O=C(Nc1ccccc1)/C(=C/c2ccccc2)/NC(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C11 compound treatment 0.722 0.86 1.15 -0.225 -0.137 -0.13 1.167 1.1756018258427 0.443821658477335 0.843 0.6804 3020437 ChemDiv3_001111 COc1ccccc1/C=C/C/2=N/C(=C\c3ccc4OCOc4c3)/C(=O)O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C12 compound treatment 12.286 12.4 2.74 -0.171 -0.0832 -0.08 2.462 2.4706018258427 0.596914954837575 1.8813 0.6701 3118607 ChemDiv3_001112 Cc1ccc(cc1)N2C(=O)NC(=O)/C(=C\c3ccccc3)/C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C13 compound treatment 5.182 5.32 2.43 0.429 0.517 0.5 3.4 3.4086018258427 0.655878434264752 2.0708 0.8068 1917708 ChemDiv3_001113 Sc1nc2ccccc2n1Cc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C14 compound treatment 1.429 1.57 1.74 0.538 0.626 0.61 0.885 0.893601825842697 0.364316188201744 1.5642 0.8333 1591681 ChemDiv3_001114 Cc1cc(C)c2C3C=CCC3C(N4CC5CC=CC5c1c42)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C15 compound treatment 0.667 0.805 1.08 1.818 1.91 1.33 -0.167 -0.158398174157303 -0.0645780003556786 1.3516 0.7896 3118901 ChemDiv3_001115 Cc1sc(/N=C/c2cn(Cc3ccccc3)c4ccccc24)c(C#N)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C16 compound treatment 0.167 0.305 0.41 0.3 0.388 0.38 1.2 1.2086018258427 0.449727774190082 0.7116 0.9973 3118746 ChemDiv3_001116 CSc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C17 compound treatment 1.556 1.69 1.79 -0.462 -0.374 -0.36 1.75 1.7586018258427 0.528884010387134 1.13 0.5941 1358774 ChemDiv3_001117 Clc1ccc(cc1)C(=O)COC(=O)C2CC=CCC2C(=O)OCC(=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C18 compound treatment -0.455 -0.317 -0.42 -0.857 -0.769 -0.74 -0.182 -0.173398174157303 -0.0706934117894821 -0.7157 -0.8322 3118747 ChemDiv3_001118 CC[n+]1ccccc1/C=C/N(C(=O)C)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C19 compound treatment 0.182 0.32 0.43 -0.286 -0.198 -0.19 -0.091 -0.0823981741573033 -0.0335932490910739 0.1165 0.2482 1915904 ChemDiv3_001119 O=C1NC(=O)/C(=C\c2ccco2)/C(=O)N1c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C20 compound treatment 1.846 1.98 1.89 0.111 0.199 0.19 -0.5 -0.491398174157303 -0.200340134186117 1.0885 0.5689 3118748 ChemDiv3_001120 Cc1cc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)no1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C21 compound treatment 12.467 12.6 2.75 0.235 0.323 0.31 0.0 0.00860182584269665 0.00350691360733426 1.7681 0.6397 3020438 ChemDiv3_001121 Cc1n[nH]c(=S)n(/N=C/C=C/c2ccccc2)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C22 compound treatment 6.417 6.55 2.52 4.28 4.37 1.68 3.438 3.4466018258427 0.657799271084442 2.8033 0.905 1314862 ChemDiv3_001122 CC(Oc1ccc2ccccc2c1)C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C23 mock treatment 0.063 0.201 0.27 -0.056 0.0318 0.03 -0.05 -0.0413981741573034 -0.0168777911720109 0.1629 0.6022 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 C24 mock treatment 0.36 0.498 0.67 -0.087 8.33E-4 0.0 0.0 0.00860182584269665 0.00350691360733426 0.3866 0.5811 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D01 compound treatment 1.9 2.04 1.91 0.636 0.724 0.7 0.478 0.486601825842697 0.198384691297874 1.6221 0.7934 3020439 ChemDiv3_001123 Clc1ccc(cc1)c2ncc3ccccn23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D02 compound treatment 2.667 2.8 2.1 0.857 0.945 0.91 1.667 1.6756018258427 0.518847505010571 2.0423 0.8683 1146210 ChemDiv3_001124 CN(C)CCNc1cnn(c2ccccc2)c(=O)c1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D03 compound treatment 0.091 0.229 0.31 -0.222 -0.134 -0.13 0.3 0.308601825842697 0.125815142283405 0.1741 0.4902 1432100 ChemDiv3_001125 COC(=O)C1=C(CCS1)NC(=O)c2ccc(cc2)S(=O)(=O)N3CCOCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D04 compound treatment 5.3 5.44 2.44 -0.111 -0.0232 -0.02 5.0 5.0086018258427 0.717962705295013 1.8103 0.7117 1339626 ChemDiv3_001126 OC(=O)CCC(=O)Nc1sc2CCCCc2c1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D05 compound treatment 4.3 4.44 2.35 3.941 4.03 1.65 0.556 0.564601825842697 0.230184830753652 2.4398 0.848 1228834 ChemDiv3_001127 CCCCc1c(O)nc(SCCN(C)C)n(c2ccccc2)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D06 compound treatment 3.35 3.49 2.22 0.36 0.448 0.43 0.846 0.854601825842697 0.348416118473854 1.7358 0.757 3020440 ChemDiv3_001128 OC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D07 compound treatment 0.182 0.32 0.43 -0.667 -0.579 -0.56 0.091 0.0996018258426967 0.0406070763057424 -0.0536 -0.0759 1175621 ChemDiv3_001129 Cc1c(Cl)c(O)c(Cl)c(C)c1N(S(=O)(=O)c2ccccc2)S(=O)(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D08 compound treatment 3.133 3.27 2.19 5.5 5.59 1.76 3.741 3.7496018258427 0.672145232367313 2.6703 0.9238 1419799 ChemDiv3_001130 COc1ccc(CNCc2cccc(OC)c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D09 compound treatment 29.214 29.4 2.96 9.071 9.16 1.91 3.833 3.8416018258427 0.676188672555905 3.1989 0.8926 1117976 ChemDiv3_001131 CCOC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D10 compound treatment 1.385 1.52 1.72 -0.769 -0.681 -0.66 2.481 2.4896018258427 0.598386360208608 0.9576 0.4945 1501667 ChemDiv3_001132 COC(=O)c1ccc(Oc2nc(OC)nc(n2)N(C)C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D11 compound treatment 3.429 3.57 2.24 4.917 5.0 1.73 1.0 1.0086018258427 0.411201009194237 2.5253 0.8845 3118749 ChemDiv3_001133 COc1ccc(cc1)C(=O)N2N3ON=C(N3c4ccccc24)c5c(C)cc(C)cc5C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D12 compound treatment 1.2 1.34 1.63 4.122 4.21 1.67 7.475 7.4836018258427 0.772693492433314 2.35 0.9566 1634877 ChemDiv3_001134 Cc1nc(=O)c(c(C)n1c2ccc(cc2)C(=O)O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D13 compound treatment 0.333 0.471 0.63 -0.1 -0.0122 -0.01 0.3 0.308601825842697 0.125815142283405 0.4291 0.6686 3118750 ChemDiv3_001135 COc1ccc(OC)c(c1)c2cc(on2)C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D14 compound treatment 2.7 2.84 2.11 2.125 2.21 1.4 1.727 1.7356018258427 0.526158149729389 2.3303 0.901 1149659 ChemDiv3_001136 Cc1cc(nn1C(CC(=O)O)C(=O)O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D15 compound treatment 0.9 1.04 1.39 -0.222 -0.134 -0.13 0.4 0.408601825842697 0.166584551842096 0.822 0.5859 3020658 ChemDiv3_001137 Cn1c(=O)n(Cc2ccccc2)c(=O)c3n(Cc4ccccc4)c(Cl)nc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D16 compound treatment 4.5 4.64 2.37 0.0 0.0878 0.09 3.091 3.0996018258427 0.639102460461183 1.7849 0.7275 1680766 ChemDiv3_001138 NS(=O)(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)N3CCOCC3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D17 compound treatment 2.889 3.03 2.15 2.267 2.35 1.43 0.25 0.258601825842697 0.10543043750406 2.1247 0.8234 1707287 ChemDiv3_001139 COc1ccc(cc1)c2nc(=O)c3ccccc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D18 compound treatment 3.5 3.64 2.25 2.667 2.75 1.5 0.5 0.508601825842697 0.207353961400786 2.2809 0.8425 3118751 ChemDiv3_001140 Cc1nc2ccccc2c(=O)n1NC(=O)/C=C/c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D19 compound treatment 2.0 2.14 1.94 3.471 3.56 1.6 1.091 1.0996018258427 0.429570645988701 2.2931 0.8984 1655686 ChemDiv3_001141 C(Oc1ccccc1)c2nc3c4c5CCCCc5sc4ncn3n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D20 compound treatment 3.0 3.14 2.17 1.88 1.97 1.35 3.313 3.3216018258427 0.651369110153698 2.4038 0.9132 1270051 ChemDiv3_001142 CCN(C(=O)C1c2ccccc2Oc3ccccc13)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D21 compound treatment 11.7 11.8 2.73 9.733 9.82 1.92 8.313 8.3216018258427 0.785541120127701 3.1389 0.9154 3020662 ChemDiv3_001143 CC(C)(C)N1Sc2ccccc2NC1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D22 compound treatment 4.788 4.93 2.4 2.397 2.48 1.45 2.4 2.4086018258427 0.592011766230742 2.563 0.8952 1371498 ChemDiv3_001144 Clc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCCCCC3)nc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D23 mock treatment -0.091 0.0467 0.06 0.057 0.145 0.14 -0.235 -0.226398174157303 -0.092301198855588 0.0637 0.3557 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 D24 mock treatment 2.759 2.9 2.12 4.37 4.46 1.69 0.727 0.735601825842697 0.299900521099013 2.3719 0.8698 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E01 compound treatment 0.286 0.424 0.57 0.417 0.505 0.49 1.0 1.0086018258427 0.411201009194237 0.8466 0.9917 3020664 ChemDiv3_001145 NN(CCC#N)C1=NS(=O)(=O)c2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E02 compound treatment 0.4 0.538 0.72 99.1 99.2 2.3 0.333 0.341601825842697 0.139269047437773 1.8242 0.7553 1565298 ChemDiv3_001146 Cc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E03 compound treatment 0.857 0.995 1.33 0.625 0.713 0.69 0.125 0.133601825842697 0.0544686755556971 1.1976 0.7989 1023964 ChemDiv3_001147 O=c1cc(ss1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E04 compound treatment 29.3 29.4 2.96 15.625 15.7 2.03 12.0 12.0086018258427 0.825284195417599 3.3562 0.9117 1128679 ChemDiv3_001148 OC(=O)C1CCCN(C1)S(=O)(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E05 compound treatment 0.778 0.916 1.22 0.846 0.934 0.9 -0.231 -0.222398174157303 -0.0906704224732404 1.1764 0.7717 3020666 ChemDiv3_001149 NC(=O)c1cccc(/N=C/c2cccc(Cl)c2Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E06 compound treatment 0.364 0.502 0.67 0.364 0.452 0.44 0.167 0.175601825842697 0.0715918275703471 0.6811 0.8472 1433984 ChemDiv3_001150 COC(=O)C1=C(C)NC2=C(C1c3ccccc3)C(=O)CC(C2)c4ccc(Cl)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E07 compound treatment 0.625 0.763 1.02 0.214 0.302 0.29 0.444 0.452601825842697 0.184523092047919 0.8639 0.8025 1622867 ChemDiv3_001151 CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E08 compound treatment -0.077 0.0607 0.08 0.438 0.526 0.51 0.0 0.00860182584269665 0.00350691360733426 0.3428 0.6649 3118752 ChemDiv3_001152 CC(C)c1cc(C(C)C)c(N)c(c1)C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E09 compound treatment 1.2 1.34 1.63 0.091 0.179 0.17 0.556 0.564601825842697 0.230184830753652 1.1751 0.7091 3020668 ChemDiv3_001153 CC(C)OC(=O)CCN1C(=O)/C(=C/c2ccccc2)/SC1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E10 compound treatment 0.333 0.471 0.63 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 0.4379 0.6881 1484844 ChemDiv3_001154 CC(=O)Nc1ccc(cc1)N2C(SCC2=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E11 compound treatment 1.778 1.92 1.87 0.778 0.866 0.84 2.111 2.1196018258427 0.566870198119788 1.8915 0.8892 1314682 ChemDiv3_001155 O=C(Nc1nccs1)c2cccc(c2)S(=O)(=O)N3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E12 compound treatment 2.1 2.24 1.97 0.375 0.463 0.45 -0.2 -0.191398174157303 -0.0780319055100464 1.3504 0.6683 3020722 ChemDiv3_001156 COc1cc(/C=C\2/S/C(=N\c3cc(C)cc(C)c3)/NC2=O)cc(Br)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E13 compound treatment 0.625 0.763 1.02 3.333 3.42 1.59 2.667 2.6756018258427 0.612071430886632 1.8578 0.9371 1326481 ChemDiv3_001157 Sc1nnc(CCn2c3ccccc3c4ccccc24)n1CC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E14 compound treatment -0.125 0.0127 0.02 -0.154 -0.0662 -0.06 0.2 0.208601825842697 0.0850457327247149 0.0219 0.2032 3020724 ChemDiv3_001158 Cc1ccc(cc1)c2nnc(SCC=C)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E15 compound treatment 0.556 0.694 0.93 0.5 0.588 0.57 0.444 0.452601825842697 0.184523092047919 0.9705 0.8794 1337418 ChemDiv3_001159 O=S(=O)(N1CCCCC1)c2ccc3ccccc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E16 compound treatment 18.9 19.0 2.86 -0.174 -0.0862 -0.08 4.6 4.6086018258427 0.705345118059028 2.0096 0.6822 3020725 ChemDiv3_001160 CN(/N=C/c1cccc(Br)c1)S(=O)(=O)c2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E17 compound treatment 0.444 0.582 0.78 -0.1 -0.0122 -0.01 0.1 0.108601825842697 0.0442763231660246 0.4677 0.6004 1502789 ChemDiv3_001161 Cc1ccc(cc1)C(=O)Nc2cc3ccccc3oc2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E18 compound treatment 1.333 1.47 1.7 1.9 1.99 1.35 0.6 0.608601825842697 0.248123370959476 1.902 0.8717 1562439 ChemDiv3_001162 OCCc1c(c2ccccc2)n(Cc3ccccc3)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E19 compound treatment 0.273 0.411 0.55 0.091 0.179 0.17 0.111 0.119601825842697 0.0487609582174805 0.4451 0.7704 1347662 ChemDiv3_001163 CC(NC(=O)COc1ccccc1C(C)(C)C)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E20 compound treatment -0.462 -0.324 -0.43 -0.158 -0.0702 -0.07 0.375 0.383601825842697 0.156392199452423 -0.1992 -0.4277 3118753 ChemDiv3_001164 OC(=O)/C=C/C(=O)Nc1sc2CCCc2c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E21 compound treatment 2.636 2.77 2.1 5.154 5.24 1.74 1.125 1.1336018258427 0.43606180569142 2.4685 0.894 1411190 ChemDiv3_001165 COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)C(C)C)C(=O)OC)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E22 compound treatment 2.5 2.64 2.07 0.889 0.977 0.95 0.625 0.633601825842697 0.258315723349149 1.8892 0.8255 3118754 ChemDiv3_001166 COc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E23 mock treatment 0.3 0.438 0.59 0.091 0.179 0.17 0.154 0.162601825842697 0.0662918043277173 0.476 0.7756 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 E24 mock treatment 10.462 10.6 2.69 0.0 0.0878 0.09 -0.312 -0.303398174157303 -0.12369364421578 1.5323 0.5682 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F01 compound treatment 0.75 0.888 1.19 0.25 0.338 0.33 -0.111 -0.102398174157303 -0.041747131002812 0.8499 0.69 1523805 ChemDiv3_001167 Clc1ccc(cc1Cl)c2csc(NC(=O)C3CC3)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F02 compound treatment 0.6 0.738 0.99 0.222 0.31 0.3 0.5 0.508601825842697 0.207353961400786 0.8623 0.8201 1457223 ChemDiv3_001168 COc1ccccc1NC(=O)CSc2nc3ccccc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F03 compound treatment 0.143 0.281 0.38 0.333 0.421 0.41 -0.062 -0.0533981741573034 -0.0217701203190537 0.4393 0.7925 1694096 ChemDiv3_001169 Cc1nc2cc(NC(=O)c3ccc(cc3)N4C(=O)CCC4=O)ccc2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F04 compound treatment 0.25 0.388 0.52 0.5 0.588 0.57 0.1 0.108601825842697 0.0442763231660246 0.6534 0.8474 1719103 ChemDiv3_001170 CCC1(CC)Cc2ccccc2-c3nc4SCCn4c(=O)c31 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F05 compound treatment 0.667 0.805 1.08 1.25 1.34 1.16 0.667 0.675601825842697 0.275438875363799 1.4482 0.903 1784397 ChemDiv3_001171 CCCCc1c(O)nc(SCCC(=O)O)[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F06 compound treatment -0.364 -0.226 -0.3 -0.333 -0.245 -0.24 -0.182 -0.173398174157303 -0.0706934117894821 -0.3525 -0.9016 3118755 ChemDiv3_001172 COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F07 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.2692 0.7767 1922655 ChemDiv3_001173 Cc1ccc(cc1)N2C(=O)/C(=C/C=C/c3ccccc3)/SC2=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F08 compound treatment 2.222 2.36 2.0 1.692 1.78 1.3 0.8 0.808601825842697 0.329662190076857 2.0948 0.87 1328915 ChemDiv3_001174 COc1cccc(c1)N2C(=O)CC(SCC(=O)Nc3ccc4ccccc4c3)C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F09 compound treatment 2.9 3.04 2.15 -0.24 -0.152 -0.15 0.125 0.133601825842697 0.0544686755556971 1.1871 0.5509 1522826 ChemDiv3_001175 Cc1ccc2n(C)cc(C(=O)O)c(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F10 compound treatment 2.083 2.22 1.96 0.667 0.755 0.73 1.071 1.0796018258427 0.425660877136408 1.8017 0.8425 3118902 ChemDiv3_001176 O=C(COC(=O)c1cccs1)c2ccc3OCCOc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F11 compound treatment 3.462 3.6 2.24 1.3 1.39 1.18 1.375 1.3836018258427 0.478526655735825 2.2488 0.8732 3118903 ChemDiv3_001177 Cc1cc(C)c(C2=NON3N(C(=O)c4cccs4)c5ccccc5N32)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F12 compound treatment -0.111 0.0267 0.04 -0.778 -0.69 -0.67 5.5 5.5086018258427 0.731842037241079 0.0573 0.0578 1311807 ChemDiv3_001178 Cc1noc(n1)c2ccccc2OC(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F13 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.2765 0.5574 3020393 ChemDiv3_001179 CCOC(=O)c1cc(no1)c2cc(OC)ccc2OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F14 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.2068 0.5594 1637396 ChemDiv3_001180 COc1nc(C)nc(NCC=C)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F15 compound treatment 0.75 0.888 1.19 0.778 0.866 0.84 1.4 1.4086018258427 0.482326928496085 1.4476 0.9456 3118904 ChemDiv3_001181 Cc1ccc(cc1)C2C(=C(Oc3ccccc23)c4cccs4)C=C5C(=O)NC(=O)NC5=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F16 compound treatment 0.143 0.281 0.38 -0.1 -0.0122 -0.01 -0.091 -0.0823981741573033 -0.0335932490910739 0.1904 0.5053 1442359 ChemDiv3_001182 COc1ccc(OCC(O)Cn2nc(C)cc2C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F17 compound treatment 0.75 0.888 1.19 0.9 0.988 0.96 0.444 0.452601825842697 0.184523092047919 1.3439 0.8753 3118905 ChemDiv3_001183 CN(C)c1ccc(N/C=C/2\N=C(OC2=O)c3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F18 compound treatment 0.333 0.471 0.63 0.3 0.388 0.38 0.444 0.452601825842697 0.184523092047919 0.6866 0.9087 1362058 ChemDiv3_001184 COc1cccc(CC(=O)Nn2c(C)nc3ccccc3c2=O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F19 compound treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0996 -0.3627 3118906 ChemDiv3_001185 C1CCc2c(C1)sc3ncn4nc(nc4c23)c5cccnc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F20 compound treatment 0.556 0.694 0.93 0.091 0.179 0.17 -0.05 -0.0413981741573034 -0.0168777911720109 0.6256 0.6631 1616159 ChemDiv3_001186 Cc1ccc(CNC(=O)C2c3ccccc3Oc4ccccc24)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F21 compound treatment 4.0 4.14 2.31 0.1 0.188 0.18 0.889 0.897601825842697 0.365946964584091 1.6512 0.7032 1782607 ChemDiv3_001187 CCC(CC(C)(C)O)c1n[nH]c(=S)n1CC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F22 compound treatment 0.154 0.292 0.39 1.556 1.64 1.26 0.143 0.151601825842697 0.0618071692762614 0.9876 0.7486 3118907 ChemDiv3_001188 O=C(CSC1=NC(=O)C(C(=O)N1)c2ccccc2)NC3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F23 mock treatment -0.286 -0.148 -0.2 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 -0.0928 -0.4199 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 F24 mock treatment -0.3 -0.162 -0.22 0.182 0.27 0.26 0.0 0.00860182584269665 0.00350691360733426 0.0276 0.0813 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G01 compound treatment 4.167 4.3 2.33 -0.068 0.0198 0.02 4.4 4.4086018258427 0.698436310187189 1.7605 0.7233 3020400 ChemDiv3_001189 C=CCn1c(n[nH]c1=S)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G02 compound treatment 5.286 5.42 2.44 0.222 0.31 0.3 -0.068 -0.0593981741573034 -0.0242162848925752 1.5673 0.6378 1285595 ChemDiv3_001190 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nc-3c(CCc4ccccc34)s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G03 compound treatment -0.222 -0.0843 -0.11 -0.3 -0.212 -0.21 -0.1 -0.0913981741573034 -0.037262495951356 -0.2052 -0.8648 1230309 ChemDiv3_001191 C[N+]1(CCC2CC1)C(=C)C2(O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G04 compound treatment -0.6 -0.462 -0.62 -0.538 -0.45 -0.44 0.111 0.119601825842697 0.0487609582174805 -0.5803 -0.7658 3118908 ChemDiv3_001192 COc1ccc2c(C)cc(Sc3nnnn3c4ccccc4)nc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G05 compound treatment 0.8 0.938 1.25 1.308 1.4 1.18 1.182 1.1906018258427 0.44652655657817 1.6618 0.935 3020403 ChemDiv3_001193 Cc1ccc(/N=C\2/C(=O)Nc3ccccc23)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G06 compound treatment 2.3 2.44 2.02 3.231 3.32 1.57 0.583 0.591601825842697 0.241192571334499 2.2149 0.8608 1391577 ChemDiv3_001194 COC(=O)C1=C(C)NC2=C(C1c3ccccc3OC(C)C)C(=O)CC(C2)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G07 compound treatment 12.0 12.1 2.74 10.313 10.4 1.94 3.25 3.2586018258427 0.648002713994635 3.072 0.8998 1779181 ChemDiv3_001195 Cc1cc(=O)[nH]c(SC(C(=O)O)c2ccccc2)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G08 compound treatment 5.625 5.76 2.47 11.381 11.5 1.96 2.2 2.2086018258427 0.575045096060972 2.8875 0.9017 1705952 ChemDiv3_001196 O=C(C(Sc1nc2ccccc2[nH]1)c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G09 compound treatment -0.312 -0.174 -0.23 -0.364 -0.276 -0.27 0.083 0.0916018258426967 0.0373455235410472 -0.2674 -0.7496 3020442 ChemDiv3_001197 COc1ccc(/C=N/N2C(=O)/C(=C/c3ccc(OC)cc3)/SC2=S)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G10 compound treatment 8.857 8.99 2.64 4.81 4.9 1.72 6.133 6.1416018258427 0.747005036509998 2.9467 0.9106 1503189 ChemDiv3_001198 CNC(=O)c1ccc2nc(N)sc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G11 compound treatment 2.412 2.55 2.05 1.24 1.33 1.15 0.375 0.383601825842697 0.156392199452423 1.9386 0.823 1316072 ChemDiv3_001199 O=S(=O)(N1CCCC1)c2cccc(c2)c3nnc(o3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G12 compound treatment 1.385 1.52 1.72 -0.267 -0.179 -0.17 -0.583 -0.574398174157303 -0.23417874411983 0.7576 0.4343 3118909 ChemDiv3_001200 Cc1cc(/C=C/2\SC(=O)NC2=O)c(C)n1c3cc(C)cc(C)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G13 compound treatment 1.25 1.39 1.66 2.0 2.09 1.37 -0.333 -0.324398174157303 -0.132255220223104 1.6729 0.776 3020445 ChemDiv3_001201 CC(=C)Cn1c(SCC(=O)O)nnc1c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G14 compound treatment 0.909 1.05 1.4 0.6 0.688 0.67 0.4 0.408601825842697 0.166584551842096 1.2885 0.8268 3118910 ChemDiv3_001202 Cc1ccc(cc1)c2nnc(SC(=O)OCc3ccccc3)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G15 compound treatment 5.667 5.8 2.47 6.833 6.92 1.83 5.364 5.3726018258427 0.728251728585771 2.9016 0.919 3118911 ChemDiv3_001203 COc1ccc(cc1)n2cnc3cc(/N=C/c4nc5ccccc5n4C)ccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G16 compound treatment -0.727 -0.589 -0.79 -0.25 -0.162 -0.16 -0.143 -0.134398174157303 -0.0547933420615929 -0.5771 -0.7168 3020449 ChemDiv3_001204 CN(/N=C/c1ccc(C)cc1)S(=O)(=O)c2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G17 compound treatment -0.182 -0.0443 -0.06 -0.071 0.0168 0.02 -0.231 -0.222398174157303 -0.0906704224732404 -0.0771 -0.7043 3118912 ChemDiv3_001205 CCCCC(=O)/C=C/n1c(=S)oc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G18 compound treatment 3.0 3.14 2.17 5.083 5.17 1.74 3.0 3.0086018258427 0.633728996168941 2.6202 0.9197 3020450 ChemDiv3_001206 CNCCc1c(c2ccccc2)n(c3ccccc3)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G19 compound treatment 1.438 1.58 1.74 1.556 1.64 1.26 0.556 0.564601825842697 0.230184830753652 1.8659 0.863 1598116 ChemDiv3_001207 CC(C)(C)c1ccccc1OCC(=O)Nc2cccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G20 compound treatment 3.643 3.78 2.27 5.19 5.28 1.74 1.455 1.4636018258427 0.490439007653642 2.5989 0.8956 1411248 ChemDiv3_001208 CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C31C(=O)Nc4ccccc43 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G21 compound treatment 0.87 1.01 1.35 4.0 4.09 1.65 1.235 1.2436018258427 0.455817001006276 1.9962 0.9149 1864191 ChemDiv3_001209 CCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G22 compound treatment 0.188 0.326 0.44 -0.45 -0.362 -0.35 0.071 0.0796018258426967 0.0324531943940044 0.0676 0.1208 3020455 ChemDiv3_001210 O=C/1N(Cc2ccccc2)C(=S)S\C1=C/c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G23 mock treatment -0.437 -0.299 -0.4 -0.063 0.0248 0.02 0.182 0.190601825842697 0.0777072390041506 -0.1723 -0.4219 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 G24 mock treatment 0.679 0.817 1.09 3.809 3.9 1.64 -0.133 -0.124398174157303 -0.0507164011057238 1.546 0.7855 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H01 compound treatment 4.1 4.24 2.32 1.158 1.25 1.12 2.75 2.7586018258427 0.617787756398035 2.3459 0.8841 3118913 ChemDiv3_001211 O=C(/C(=C/1\Nc2ccccc2S1)/C#N)c3ccc(cc3)C(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H02 compound treatment 2.556 2.69 2.08 0.063 0.151 0.15 0.059 0.0676018258426967 0.0275608652469615 1.3013 0.6239 3020457 ChemDiv3_001212 FC(F)(F)c1cccc(c1)N2C(=O)CC(C3CCCO3)C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H03 compound treatment 1.727 1.86 1.85 1.0 1.09 1.05 1.545 1.5536018258427 0.50302362608002 1.9687 0.8988 1133915 ChemDiv3_001213 CC1CCc2nc(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H04 compound treatment 4.5 4.64 2.37 1.125 1.21 1.11 5.167 5.1756018258427 0.722812243861307 2.4239 0.8938 1679724 ChemDiv3_001214 OC(=O)CCSc1nc2ccccc2n1C3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H05 compound treatment 0.769 0.907 1.21 1.867 1.95 1.34 -0.143 -0.134398174157303 -0.0547933420615929 1.4429 0.7976 3118914 ChemDiv3_001215 COc1ccc(OC)c(N/C=C(\C#N)/c2nc(cs2)c3cc4ccccc4oc3=O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H06 compound treatment 2.273 2.41 2.01 3.222 3.31 1.57 6.091 6.0996018258427 0.746070351523885 2.5019 0.9397 3020524 ChemDiv3_001216 Clc1ccc(SCCc2nc3ccccc3o2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H07 compound treatment -0.385 -0.247 -0.33 3.85 3.94 1.64 -0.06 -0.0513981741573033 -0.0209547321278799 0.7443 0.4447 1413360 ChemDiv3_001217 Clc1ccc(SCC2=NN(C(=O)C2)c3nc4ccccc4s3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H08 compound treatment 2.923 3.06 2.15 4.621 4.71 1.71 3.882 3.8906018258427 0.678287924605963 2.6195 0.9258 1533668 ChemDiv3_001218 Cc1ccc(SC2=NS(=O)(=O)c3ccccc23)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H09 compound treatment 5.897 6.03 2.48 3.5 3.59 1.61 2.381 2.3896018258427 0.590477117933117 2.7022 0.8958 3118915 ChemDiv3_001219 COc1ccc(OCCSc2nc3ccccc3s2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H10 compound treatment 7.75 7.89 2.59 12.58 12.7 1.98 7.298 7.3066018258427 0.769706461045672 3.0852 0.9203 1368307 ChemDiv3_001220 COc1ccc(cc1)C(=O)CSc2nc3cc(OC)ccc3[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H11 compound treatment 3.762 3.9 2.28 4.75 4.84 1.71 1.895 1.9036018258427 0.545165597856624 2.6227 0.9023 1480108 ChemDiv3_001221 COc1cc(cc(OC)c1OC)C(=O)NCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H12 compound treatment 0.458 0.596 0.8 2.564 2.65 1.48 4.323 4.3316018258427 0.695657145961971 1.716 0.9433 1571229 ChemDiv3_001222 COc1ccc(cc1)C(=O)CC(CC(=O)c2ccc(OC)cc2)C#Cc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H13 compound treatment 2.8 2.94 2.13 1.222 1.31 1.15 3.7 3.7086018258427 0.670298836888578 2.2788 0.9078 1449253 ChemDiv3_001223 CC(=O)Oc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H14 compound treatment 0.6 0.738 0.99 0.125 0.213 0.21 0.1 0.108601825842697 0.0442763231660246 0.7139 0.7079 3020527 ChemDiv3_001224 COc1nc(nc(C)c1Br)N(CC=C)C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H15 compound treatment 8.125 8.26 2.61 -0.333 -0.245 -0.24 0.1 0.108601825842697 0.0442763231660246 1.3939 0.5323 1303506 ChemDiv3_001225 COc1ccc(CCn2c(C)nc(=O)c(c2C)c3ccccc3)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H16 compound treatment 6.0 6.14 2.49 0.222 0.31 0.3 1.0 1.0086018258427 0.411201009194237 1.8493 0.7271 1333831 ChemDiv3_001226 NS(=O)(=O)c1ccc(cc1)N2C(=O)C3CC=CCC3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H17 compound treatment 0.385 0.523 0.7 0.027 0.115 0.11 -0.125 -0.116398174157303 -0.0474548483410286 0.4402 0.6208 3020529 ChemDiv3_001227 CCc1cc2c(=O)oc(nc2s1)c3ccc(Br)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H18 compound treatment 3.5 3.64 2.25 3.217 3.3 1.57 2.455 2.4636018258427 0.596369225902542 2.5492 0.9084 1332696 ChemDiv3_001228 CCC(C)NC(=O)Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H19 compound treatment 1.583 1.72 1.8 5.25 5.34 1.75 1.545 1.5536018258427 0.50302362608002 2.3396 0.9139 1174891 ChemDiv3_001229 OC(=O)C1CC(=C(CC1C(=O)c2ccccc2)c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H20 compound treatment 4.455 4.59 2.36 2.5 2.59 1.47 6.375 6.3836018258427 0.752214747109525 2.647 0.9183 1219244 ChemDiv3_001230 CCCNC(=O)N(C)c1nncnc1C(=O)NC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H21 compound treatment 4.435 4.57 2.36 2.615 2.7 1.49 2.909 2.9176018258427 0.628135273855443 2.585 0.9036 1493398 ChemDiv3_001231 O=C1N(CC2OCc3ccccc3CO2)C(=O)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H22 compound treatment 2.227 2.36 2.0 10.711 10.8 1.95 12.581 12.5896018258427 0.829923152221755 2.7594 0.947 1293274 ChemDiv3_001232 Nc1nc(CSc2nnc3c4ccccc4[nH]c3n2)cs1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H23 mock treatment -0.11 0.0277 0.04 0.057 0.145 0.14 -0.143 -0.134398174157303 -0.0547933420615929 0.0707 0.456 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 H24 mock treatment -0.154 -0.0163 -0.02 0.023 0.111 0.11 0.031 0.0396018258426966 0.0161454305705283 0.0587 0.5302 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I01 compound treatment 2.75 2.89 2.12 3.857 3.94 1.64 2.5 2.5086018258427 0.599843532031696 2.5182 0.9165 3119049 ChemDiv3_001233 CCn1c(n[nH]c1=S)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I02 compound treatment 0.375 0.513 0.69 2.029 2.12 1.38 1.5 1.5086018258427 0.496834224667043 1.4788 0.9138 3020534 ChemDiv3_001234 Cc1nc(SCC(=O)O)c2c3CCCCc3sc2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I03 compound treatment 1.125 1.26 1.59 0.667 0.755 0.73 1.667 1.6756018258427 0.518847505010571 1.641 0.898 1118354 ChemDiv3_001235 Cc1ccc(cc1)C(=O)Nc2ccc3OCCOc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I04 compound treatment -0.053 0.0847 0.11 -0.111 -0.0232 -0.02 0.545 0.553601825842697 0.225700195702196 0.1827 0.7208 1277083 ChemDiv3_001236 CCOC(=O)c1[nH]cnc1C(=O)Nc2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I05 compound treatment 3.111 3.25 2.19 0.556 0.644 0.62 1.0 1.0086018258427 0.411201009194237 1.8595 0.8049 3119050 ChemDiv3_001237 COc1ccc(/C=N/n2cnc3n(C)c(=O)n(\N=C\c4ccc(OC)cc4)c(=O)c23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I06 compound treatment 1.857 1.99 1.9 2.667 2.75 1.5 2.125 2.1336018258427 0.568183769700126 2.2873 0.9215 3020597 ChemDiv3_001238 COC(=O)Sc1nnc(o1)c2ccc(Br)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I07 compound treatment 1.111 1.25 1.58 0.1 0.188 0.18 0.222 0.230601825842697 0.0940150028276267 1.0743 0.6723 3020599 ChemDiv3_001239 Cc1cc(=O)[nH]c(SCC(=O)N)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I08 compound treatment 0.0 0.138 0.18 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 0.0556 0.2709 3119051 ChemDiv3_001240 Cc1ccc(/N=C(\NC(=S)N)/c2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I09 compound treatment 2.364 2.5 2.04 0.083 0.171 0.17 0.0 0.00860182584269665 0.00350691360733426 1.2734 0.6232 3020601 ChemDiv3_001241 CN1CCN(CC1)NC(=O)CCN2C(=O)/C(=C\c3ccccc3)/SC2=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I10 compound treatment 4.25 4.39 2.34 1.143 1.23 1.12 1.5 1.5086018258427 0.496834224667043 2.2824 0.8645 3119052 ChemDiv3_001242 CN(C)c1cc[n+](cc1)C(=O)N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I11 compound treatment -0.154 -0.0163 -0.02 0.5 0.588 0.57 0.556 0.564601825842697 0.230184830753652 0.4489 0.7307 3119053 ChemDiv3_001243 COc1ccccc1NC(=O)c/2cc3ccccc3o\c2=N/c4ccccc4F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I12 compound treatment 0.556 0.694 0.93 -0.125 -0.0372 -0.04 -0.437 -0.428398174157303 -0.174655406164142 0.4138 0.4382 1781772 ChemDiv3_001244 Cc1cc(/C=C(\C#N)/c2ccccc2)c(C)n1c3cc(C)cc(C)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I13 compound treatment 2.125 2.26 1.98 0.273 0.361 0.35 3.667 3.6756018258427 0.668792154393281 1.7285 0.8173 1709347 ChemDiv3_001245 COc1ccc(cc1OC)c2nnc(S)n2c3ccccc3C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I14 compound treatment 0.111 0.249 0.33 1.727 1.81 1.31 0.5 0.508601825842697 0.207353961400786 1.0661 0.7815 1417740 ChemDiv3_001246 OC(COc1cccc2cccnc12)Cn3c4ccccc4c5ccccc35 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I15 compound treatment 1.5 1.64 1.77 1.8 1.89 1.33 2.667 2.6756018258427 0.612071430886632 2.1396 0.933 1639763 ChemDiv3_001247 CC(C)(C)c1ccc(Cn2c(=N)n(CC(=O)O)c3ccccc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I16 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.2 0.208601825842697 0.0850457327247149 0.1188 0.947 3119054 ChemDiv3_001248 COc1ccc(CC/N=C/2\SCC(=O)N2Cc3ccccc3)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I17 compound treatment 0.286 0.424 0.57 0.4 0.488 0.47 0.125 0.133601825842697 0.0544686755556971 0.6312 0.8535 3020607 ChemDiv3_001249 Oc1ccccc1/C=N/N2C(=O)C3C4CC(C=C4)C3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I18 compound treatment 1.111 1.25 1.58 2.857 2.94 1.53 0.333 0.341601825842697 0.139269047437773 1.8759 0.8512 1913826 ChemDiv3_001250 COc1ccc(cc1)n2ccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I19 compound treatment 0.333 0.471 0.63 0.222 0.31 0.3 0.1 0.108601825842697 0.0442763231660246 0.562 0.8047 3119055 ChemDiv3_001251 CCN1C(=O)/C(=C/2\SC(=S)N(C2=O)c3cccc(Cl)c3)/c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I20 compound treatment -0.25 -0.112 -0.15 -0.273 -0.185 -0.18 -0.2 -0.191398174157303 -0.0780319055100464 -0.2352 -0.9542 1707679 ChemDiv3_001252 Cc1ccc(Oc2ccccc2)c(NC(=O)c3ccccc3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I21 compound treatment 2.167 2.3 1.99 0.8 0.888 0.86 1.125 1.1336018258427 0.43606180569142 1.8953 0.8582 1775109 ChemDiv3_001253 CC(C)n1c(=S)[nH]c2n(C)c(=O)[nH]c(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I22 compound treatment 0.857 0.995 1.33 1.286 1.37 1.17 0.571 0.579601825842697 0.236300242187456 1.5798 0.884 3020611 ChemDiv3_001254 Oc1ccc(CN2CCCC2)c3cccnc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I23 mock treatment 0.154 0.292 0.39 -0.058 0.0298 0.03 0.111 0.119601825842697 0.0487609582174805 0.2699 0.6851 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 I24 mock treatment 0.2 0.338 0.45 0.125 0.213 0.21 0.083 0.0916018258426967 0.0373455235410472 0.4012 0.8062 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J01 compound treatment 0.25 0.388 0.52 0.111 0.199 0.19 -0.125 -0.116398174157303 -0.0474548483410286 0.383 0.6902 3119056 ChemDiv3_001255 CN1/C(=C(\C#N)/C(=O)c2ccc(F)cc2)/Nc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J02 compound treatment 0.125 0.263 0.35 0.222 0.31 0.3 0.222 0.230601825842697 0.0940150028276267 0.4302 0.9128 3020669 ChemDiv3_001256 COc1ccc(Br)cc1/C=C/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J03 compound treatment 1.625 1.76 1.82 1.2 1.29 1.14 0.364 0.372601825842697 0.151907564400967 1.7938 0.8346 3119057 ChemDiv3_001257 CC1=C(C(c2ccccc2)n3c(=O)/c(=C/c4cccs4)/sc3=N1)C(=O)Nc5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J04 compound treatment -0.375 -0.237 -0.32 -0.778 -0.69 -0.67 -0.222 -0.213398174157303 -0.0870011756129582 -0.6192 -0.8313 3020672 ChemDiv3_001258 Fc1ccccc1OCCSc2nc3ccccc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J05 compound treatment 0.7 0.838 1.12 0.5 0.588 0.57 0.667 0.675601825842697 0.275438875363799 1.1342 0.8819 3119058 ChemDiv3_001259 FC(F)(F)c1cccc(N/C=C(/C#N)\c2nc(cs2)c3ccc4OCOc4c3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J06 compound treatment 0.063 0.201 0.27 0.091 0.179 0.17 -0.2 -0.191398174157303 -0.0780319055100464 0.2098 0.6383 3020674 ChemDiv3_001260 O=C/1N\C(=N/S(=O)(=O)c2ccccc2)\S\C1=C\c3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J07 compound treatment 1.111 1.25 1.58 2.444 2.53 1.46 -0.056 -0.0473981741573034 -0.0193239557455323 1.7468 0.8106 3119059 ChemDiv3_001261 CC1(C)CC(=O)C(=CNC2CCCC2)C(=O)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J08 compound treatment 4.091 4.23 2.32 4.714 4.8 1.71 0.115 0.123601825842697 0.0503917345998281 2.3589 0.8173 1223136 ChemDiv3_001262 OC(=O)CCC(=O)Nc1cccc(c1)c2nc3ccccc3[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J09 compound treatment 2.444 2.58 2.06 1.111 1.2 1.1 -0.091 -0.0823981741573033 -0.0335932490910739 1.8036 0.7733 1160808 ChemDiv3_001263 CC(=O)Oc1ccccc1C(=O)N2CCCc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J10 compound treatment 7.909 8.05 2.6 1.643 1.73 1.28 1.5 1.5086018258427 0.496834224667043 2.528 0.8598 1127019 ChemDiv3_001264 N=c1n(CC(=O)c2ccco2)c3ccccc3n1Cc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J11 compound treatment 3.462 3.6 2.24 0.625 0.713 0.69 0.125 0.133601825842697 0.0544686755556971 1.7238 0.7349 3020678 ChemDiv3_001265 O=C(CSc1nc2ccccc2s1)OCN3C(=O)c4ccccc4C3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J12 compound treatment 1.286 1.42 1.67 0.563 0.651 0.63 0.333 0.341601825842697 0.139269047437773 1.411 0.7863 3119060 ChemDiv3_001266 C1C(=CC(=NN=C1c2cccs2)c3cccs3)c4cccs4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J13 compound treatment 0.75 0.888 1.19 0.111 0.199 0.19 0.111 0.119601825842697 0.0487609582174805 0.8244 0.6852 1124209 ChemDiv3_001267 O=C(CCN1C(=O)c2ccccc2C1=O)Oc3ccc4c5CCCc5c(=O)oc4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J14 compound treatment -0.125 0.0127 0.02 0.375 0.463 0.45 0.778 0.786601825842697 0.320692919973945 0.4537 0.8229 3020681 ChemDiv3_001268 CCNc1nc(NCC)nc(OCCOC(=O)C)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J15 compound treatment 0.053 0.191 0.25 1.083 1.17 1.09 1.4 1.4086018258427 0.482326928496085 1.0551 0.8654 1222243 ChemDiv3_001269 COc1ccc(cc1OC)C2=CC(c3ccccc3)c4ccccc4O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J16 compound treatment -0.375 -0.237 -0.32 0.5 0.588 0.57 0.0 0.00860182584269665 0.00350691360733426 0.1475 0.2263 1443019 ChemDiv3_001270 O=C(Nc1ccc(cc1)N2CCCCC2)c3ccncc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J17 compound treatment 0.0 0.138 0.18 0.091 0.179 0.17 -0.3 -0.291398174157303 -0.118801315068737 0.1376 0.4929 1518842 ChemDiv3_001271 CCOC(=O)c1cc2c3c4CCCCc4oc3cc(I)c2oc1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J18 compound treatment -0.111 0.0267 0.04 2.455 2.54 1.46 1.8 1.8086018258427 0.534670078533928 1.1733 0.7536 3020684 ChemDiv3_001272 FC(F)(F)c1ccccc1NC(=O)C2c3ccccc3Oc4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J19 compound treatment 0.444 0.582 0.78 2.1 2.19 1.39 0.333 0.341601825842697 0.139269047437773 1.3344 0.8326 3119061 ChemDiv3_001273 Fc1ccc(/N=C/2\SC(CC(=O)N2CCc3ccccc3)C(=O)NCCc4ccccc4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J20 compound treatment 0.397 0.535 0.71 1.125 1.21 1.11 1.0 1.0086018258427 0.411201009194237 1.2898 0.9338 1484388 ChemDiv3_001274 Cc1cccc(NC(=O)c2ccc(C)c(c2)S(=O)(=O)N3CCCC3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J21 compound treatment -0.182 -0.0443 -0.06 0.0 0.0878 0.09 0.2 0.208601825842697 0.0850457327247149 0.064 0.4774 3020364 ChemDiv3_001275 CN(C)c1ccc(/C=C(\C#N)/C(=C(C#N)C#N)N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J22 compound treatment 7.417 7.55 2.57 1.846 1.93 1.34 5.0 5.0086018258427 0.717962705295013 2.6727 0.8944 1381241 ChemDiv3_001276 Nc1ccccc1Nc2c(N)c(=O)oc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J23 mock treatment -0.077 0.0607 0.08 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.2377 0.7053 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 J24 mock treatment -0.312 -0.174 -0.23 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0834 -0.3362 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K01 compound treatment 1.5 1.64 1.77 3.75 3.84 1.63 1.091 1.0996018258427 0.429570645988701 2.2107 0.9046 3020366 ChemDiv3_001277 Oc1ccccc1N2C(=O)/C(=C/c3ccc(Br)cc3)/C=C2c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K02 compound treatment 0.778 0.916 1.22 0.375 0.463 0.45 0.667 0.675601825842697 0.275438875363799 1.1245 0.844 3119062 ChemDiv3_001278 CCOC(=O)c1cnn(c1N)c2nc(C)cc(C)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K03 compound treatment 0.359 0.497 0.66 -0.013 0.0748 0.07 0.7 0.708601825842697 0.288892780518166 0.592 0.8135 1164643 ChemDiv3_001279 Cc1nn(c(C)c1Sc2n[nH]c(=O)[nH]c2=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K04 compound treatment -0.077 0.0607 0.08 0.2 0.288 0.28 0.4 0.408601825842697 0.166584551842096 0.3039 0.9081 3119063 ChemDiv3_001280 Cc1ccc2nc(Nc3ccccc3)nc(c4ccccc4)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K05 compound treatment 0.75 0.888 1.19 1.615 1.7 1.28 0.231 0.239601825842697 0.0976842496879089 1.4782 0.847 1371214 ChemDiv3_001281 CCOC(=O)c1cnn(c1NC(=O)c2ccccc2F)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K06 compound treatment 3.692 3.83 2.27 1.156 1.24 1.12 0.545 0.553601825842697 0.225700195702196 2.0898 0.8213 3020371 ChemDiv3_001282 COC(=O)C(C)Sc1nnc(o1)c2ccc(Br)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K07 compound treatment 1.727 1.86 1.85 1.938 2.03 1.36 0.222 0.230601825842697 0.0940150028276267 1.9088 0.8299 3119064 ChemDiv3_001283 Cc1nc(cs1)c2c(oc3cc(O)ccc3c2=O)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K08 compound treatment 2.385 2.52 2.04 2.235 2.32 1.42 0.75 0.758601825842697 0.309277485297512 2.178 0.8688 3020374 ChemDiv3_001284 Brc1ccc(cc1)n2c(nc(=S)c3CCCCc32)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K09 compound treatment 0.944 1.08 1.45 3.727 3.81 1.63 1.083 1.0916018258427 0.42801502538907 2.0223 0.9111 3119065 ChemDiv3_001285 CSc1nnc(c(=O)n1/N=C/c2c(O)ccc3ccccc23)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K10 compound treatment 2.375 2.51 2.04 2.725 2.81 1.51 3.211 3.2196018258427 0.645874434139122 2.4195 0.925 3020376 ChemDiv3_001286 CCN(CC)C(=O)[n+]1ccc(OC)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K11 compound treatment 5.467 5.6 2.45 2.7 2.79 1.5 1.625 1.6336018258427 0.513550442571641 2.58 0.883 1516068 ChemDiv3_001287 CCCOC(=O)C1=C(C)N(CC)C(=O)NC1c2ccccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K12 compound treatment -0.129 0.00869 0.01 14.516 14.6 2.01 0.444 0.452601825842697 0.184523092047919 1.276 0.6309 3119198 ChemDiv3_001288 CCOC(=O)c1ccc(cc1)n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K13 compound treatment -0.091 0.0467 0.06 0.3 0.388 0.38 -0.091 -0.0823981741573033 -0.0335932490910739 0.2335 0.6109 3119199 ChemDiv3_001289 Cc1ccc(/C=N/c2ccc(Br)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K14 compound treatment 1.222 1.36 1.64 0.375 0.463 0.45 1.0 1.0086018258427 0.411201009194237 1.4448 0.8246 3020408 ChemDiv3_001290 COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)/c(=O)n2C1c4cccs4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K15 compound treatment 4.7 4.84 2.39 2.455 2.54 1.46 2.846 2.8546018258427 0.624125928454574 2.5826 0.9005 1548396 ChemDiv3_001291 CC(C)(C)C(O)Cn1c(=N)n(CCN2CCCCC2)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K16 compound treatment -0.385 -0.247 -0.33 -0.4 -0.312 -0.3 0.083 0.0916018258426967 0.0373455235410472 -0.3438 -0.7649 3020412 ChemDiv3_001292 CC1=NN(C(=O)c2ccc(Cl)cc2)C(C)(C)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K17 compound treatment 3.0 3.14 2.17 1.769 1.86 1.32 0.636 0.644601825842697 0.262800358400605 2.1636 0.8486 3119200 ChemDiv3_001293 Brc1cccc(c1)C2CC(=O)c3c(N2)ccc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K18 compound treatment 1.0 1.14 1.52 0.923 1.01 0.98 0.333 0.341601825842697 0.139269047437773 1.5235 0.8399 1559376 ChemDiv3_001294 CCCCN1CCc2c([nH]c3c(C)cccc23)C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K19 compound treatment -0.417 -0.279 -0.37 -0.462 -0.374 -0.36 0.2 0.208601825842697 0.0850457327247149 -0.3756 -0.7126 3119201 ChemDiv3_001295 CCN1C(=O)/C(=C/2\SC(=S)N(C2=O)c3ccc(OC)cc3)/c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K20 compound treatment 1.176 1.31 1.62 0.2 0.288 0.28 0.333 0.341601825842697 0.139269047437773 1.1764 0.7133 1381466 ChemDiv3_001296 COc1ccc(cc1)n2c(nc3cc4OCOc4cc23)c5ccc(Br)cc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K21 compound treatment 0.5 0.638 0.85 0.167 0.255 0.25 0.538 0.546601825842697 0.222846337033088 0.7633 0.8342 1048818 ChemDiv3_001297 O=C(Oc1ccccc1)C(c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K22 compound treatment 4.619 4.76 2.38 1.542 1.63 1.25 2.0 2.0086018258427 0.556067194301071 2.4192 0.8807 1302006 ChemDiv3_001298 CCc1nc(C)cn1S(=O)(=O)c2cc(OC)ccc2OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K23 mock treatment 0.231 0.369 0.49 0.292 0.38 0.37 -0.25 -0.241398174157303 -0.0984166102893915 0.4401 0.7066 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 K24 mock treatment -0.296 -0.158 -0.21 -0.186 -0.0982 -0.1 -0.222 -0.213398174157303 -0.0870011756129582 -0.2273 -0.9174 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L01 compound treatment 0.909 1.05 1.4 0.111 0.199 0.19 0.182 0.190601825842697 0.0777072390041506 0.9638 0.6814 3119202 ChemDiv3_001299 CN1/C(=C(\C#N)/C(=O)c2ccccc2NS(=O)(=O)c3ccc(C)cc3)/Nc4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L02 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 -0.222 -0.213398174157303 -0.0870011756129582 0.0252 0.1197 1913204 ChemDiv3_001300 OC(=O)/C=C/c1ccc(o1)c2ccc(Br)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L03 compound treatment 4.4 4.54 2.36 0.207 0.295 0.29 1.111 1.1196018258427 0.433412246022565 1.7759 0.7358 1267306 ChemDiv3_001301 Clc1ccc(OCC(=O)NCc2n[nH]c(=S)n2c3cccc(Cl)c3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L04 compound treatment 6.0 6.14 2.49 1.222 1.31 1.15 1.556 1.5646018258427 0.504506474569214 2.392 0.8576 1204085 ChemDiv3_001302 O=C1CC(CC(=C1)NC2CCCC2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L05 compound treatment 1.571 1.71 1.8 1.143 1.23 1.12 0.222 0.230601825842697 0.0940150028276267 1.7355 0.8199 3119203 ChemDiv3_001303 Fc1ccccc1N/C=C(\C#N)/c2nc(cs2)c3cc4ccccc4oc3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L06 compound treatment 2.765 2.9 2.12 4.619 4.71 1.71 2.154 2.1626018258427 0.570871467352535 2.5401 0.9129 3119204 ChemDiv3_001304 O=C/1N\C(=N\S(=O)(=O)c2ccccc2)\S\C1=C/3\C(=O)Nc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L07 compound treatment -0.286 -0.148 -0.2 0.261 0.349 0.34 2.111 2.1196018258427 0.566870198119788 0.4078 0.5919 3020464 ChemDiv3_001305 CC1(C)CC(=O)C(=CNCc2ccc(F)cc2)C(=O)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L08 compound treatment 5.083 5.22 2.42 11.667 11.8 1.97 7.529 7.5376018258427 0.773584204399932 2.9804 0.9272 1301856 ChemDiv3_001306 OC(=O)c1ccc(CN2C(=O)c3ccc(cc3C2=O)C(=O)O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L09 compound treatment 4.696 4.83 2.39 0.818 0.906 0.88 2.864 2.8726018258427 0.62528325333661 2.2454 0.8575 1358651 ChemDiv3_001307 OC1(N(CCc2ccccc2)C(=O)c3ccccc31)c4ncc[nH]4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L10 compound treatment 0.059 0.197 0.26 2.759 2.85 1.51 1.667 1.6756018258427 0.518847505010571 1.3236 0.8176 3119205 ChemDiv3_001308 O=C(CN1C2=NCCCN2c3ccccc13)c4ccco4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L11 compound treatment 6.9 7.04 2.55 14.815 14.9 2.02 10.364 10.3726018258427 0.810235037460286 3.1035 0.9267 1633574 ChemDiv3_001309 CC1=C(C)CC(C(C1)C(=O)O)C(=O)c2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L12 compound treatment 1.391 1.53 1.72 -0.184 -0.0962 -0.09 0.108 0.116601825842697 0.0475378759307198 0.9681 0.561 1136469 ChemDiv3_001310 Sc1nc2sc3CCCc3c2c(=O)n1Cc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L13 compound treatment 1.818 1.96 1.88 0.125 0.213 0.21 0.444 0.452601825842697 0.184523092047919 1.3133 0.6896 1155907 ChemDiv3_001311 CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)Oc3ccc4c5CCCc5c(=O)oc4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L14 compound treatment -0.25 -0.112 -0.15 -0.222 -0.134 -0.13 0.556 0.564601825842697 0.230184830753652 -0.0288 -0.0947 1677666 ChemDiv3_001312 CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L15 compound treatment 3.222 3.36 2.2 1.375 1.46 1.2 0.778 0.786601825842697 0.320692919973945 2.1516 0.8501 3119206 ChemDiv3_001313 COc1cc2cc(C)nc(Cc3cccc4ccccc34)c2cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L16 compound treatment -0.067 0.0707 0.09 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1057 0.831 3020469 ChemDiv3_001314 CCCOC(=O)Nc1cccc(c1)C(=O)OCCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L17 compound treatment 1.846 1.98 1.89 0.273 0.361 0.35 0.375 0.383601825842697 0.156392199452423 1.3851 0.7171 3119207 ChemDiv3_001315 Cc1ccc(cc1)c2csc(NC(=O)/C=C/c3ccco3)c2C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L18 compound treatment 1.762 1.9 1.87 1.667 1.75 1.29 0.846 0.854601825842697 0.348416118473854 2.0233 0.8816 1128259 ChemDiv3_001316 CCOc1ccc(NC(=O)C2c3ccccc3Oc4ccccc24)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L19 compound treatment 5.067 5.2 2.42 3.583 3.67 1.61 1.091 1.0996018258427 0.429570645988701 2.5773 0.8764 3119208 ChemDiv3_001317 CN/1C(=O)CC(S\C1=N\c2ccc(I)cc2)C(=O)NCCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L20 compound treatment 3.917 4.05 2.3 -0.083 0.00483 0.0 4.5 4.5086018258427 0.701944952424573 1.7371 0.7218 1229602 ChemDiv3_001318 Cc1ccc(cc1C(=O)Oc2cccc3cccnc23)S(=O)(=O)N4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L21 compound treatment -0.594 -0.456 -0.61 2.222 2.31 1.42 10.389 10.3976018258427 0.810490884327941 0.9351 0.5361 1681096 ChemDiv3_001319 COc1cccc(C(O)c2nccn2C)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L22 compound treatment 1.603 1.74 1.81 11.714 11.8 1.97 13.5 13.5086018258427 0.836654750203276 2.6632 0.951 1212845 ChemDiv3_001320 CCn1c(C)nc2c(=O)oc3ccccc3c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L23 mock treatment 3.675 3.81 2.27 3.563 3.65 1.61 0.914 0.922601825842697 0.376139316973764 2.4589 0.875 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 L24 mock treatment 0.0 0.138 0.18 -0.217 -0.129 -0.13 -0.176 -0.167398174157303 -0.0682472472159607 -0.0053 -0.023 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M01 compound treatment 0.1 0.238 0.32 0.625 0.713 0.69 1.016 1.0246018258427 0.414541449562901 0.8213 0.9488 3119209 ChemDiv3_001321 O=C/1N(C2CCCCC2)C(=S)S\C1=C/c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M02 compound treatment -0.25 -0.112 -0.15 -0.722 -0.634 -0.61 0.118 0.126601825842697 0.0516148168865888 -0.4114 -0.6487 3119210 ChemDiv3_001322 COC(=O)CN1C(c2ccccc2)c3cc(C)ccc3N=C1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M03 compound treatment 2.091 2.23 1.97 2.818 2.91 1.52 0.625 0.633601825842697 0.258315723349149 2.1616 0.8652 3020541 ChemDiv3_001323 Clc1ccc(/C=C/2\SC(=O)N(Cc3ccccc3)C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M04 compound treatment 1.0 1.14 1.52 0.818 0.906 0.88 0.375 0.383601825842697 0.156392199452423 1.4747 0.8367 3119211 ChemDiv3_001324 NNc1nc(c2ccccc2)c3cc(Cl)ccc3n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M05 compound treatment 8.2 8.34 2.61 6.364 6.45 1.81 5.091 5.0996018258427 0.720633522557689 2.9673 0.9112 3020543 ChemDiv3_001325 CC1=Nc2ccc(Br)cc2C(N1CC(=O)NN)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M06 compound treatment 0.2 0.338 0.45 1.833 1.92 1.33 3.208 3.2166018258427 0.645709283532825 1.4034 0.906 1584812 ChemDiv3_001326 CC(C(Cc1cc(C)cc(C)c1)C(=O)O)C(=O)NCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M07 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 1.9 1.9086018258427 0.54570081042916 0.4704 0.8081 1680758 ChemDiv3_001327 CCOC(=O)C(C)Oc1ccc2c(=O)c(coc2c1)c3csc(C)n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M08 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.1 -0.0913981741573034 -0.037262495951356 -0.0059 -0.0241 3020614 ChemDiv3_001328 Cn1/c(=N/C(=O)c2ccc(F)cc2)/sc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M09 compound treatment 0.222 0.36 0.48 0.111 0.199 0.19 0.444 0.452601825842697 0.184523092047919 0.4953 0.9008 1701030 ChemDiv3_001329 C1OC(OCC12COC(OC2)c3cccnc3)c4cccnc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M10 compound treatment 3.778 3.92 2.28 1.286 1.37 1.17 0.125 0.133601825842697 0.0544686755556971 2.0262 0.7892 1243322 ChemDiv3_001330 COC(=O)c1cc(ccc1Cl)N2C(=O)C3C4OC(C)(C=C4)C3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M11 compound treatment 5.875 6.01 2.48 1.625 1.71 1.28 10.571 10.5796018258427 0.812326534343552 2.6411 0.9079 3119212 ChemDiv3_001331 CC(=O)N/C(=C\c1ccccc1)/C(=O)Nc2cccc(C#N)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M12 compound treatment 1.556 1.69 1.79 0.429 0.517 0.5 0.125 0.133601825842697 0.0544686755556971 1.3542 0.728 1297939 ChemDiv3_001332 OC(=O)c1cc(NC(=O)Cc2cccs2)cc(c1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M13 compound treatment 1.0 1.14 1.52 0.279 0.367 0.36 0.236 0.244601825842697 0.0997227201658434 1.1407 0.7289 1112646 ChemDiv3_001333 Clc1ccc(cc1)C(=O)Nc2cccc(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M14 compound treatment -0.222 -0.0843 -0.11 0.65 0.738 0.71 0.059 0.0676018258426967 0.0275608652469615 0.3633 0.502 1527595 ChemDiv3_001334 O=C1CSC(N1C2CCCCC2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M15 compound treatment 1.273 1.41 1.67 5.556 5.64 1.77 1.857 1.8656018258427 0.541042896575878 2.2953 0.9221 1359293 ChemDiv3_001335 CCCn1c(=N)n(CC(O)c2ccccc2)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M16 compound treatment 4.909 5.05 2.41 2.182 2.27 1.41 1.143 1.1516018258427 0.439421637483915 2.4579 0.8703 1703127 ChemDiv3_001336 Cc1nn(C(CC(=O)O)C(=O)O)c(C)c1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M17 compound treatment 10.5 10.6 2.69 15.556 15.6 2.03 8.222 8.2306018258427 0.784239855576979 3.1789 0.9183 3119213 ChemDiv3_001337 Cc1ccccc1C2CC(=O)c3c(N2)ccc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M18 compound treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 3.625 3.6336018258427 0.66684741463902 0.369 0.5414 3020623 ChemDiv3_001338 CCCCN1C(=O)/C(=C\2/Sc3ccc(OC)cc3N2C)/SC1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M19 compound treatment 0.222 0.36 0.48 -0.364 -0.276 -0.27 1.0 1.0086018258427 0.411201009194237 0.3606 0.525 1127450 ChemDiv3_001339 COC(=O)c1c(NC(=O)c2c(C)onc2c3ccccc3Cl)sc4CCCCc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M20 compound treatment -0.222 -0.0843 -0.11 -0.263 -0.175 -0.17 -0.182 -0.173398174157303 -0.0706934117894821 -0.2038 -0.9455 1635195 ChemDiv3_001340 COc1ccc(NC(=O)Nc2c(SC)nsc2SC)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M21 compound treatment 3.25 3.39 2.21 2.0 2.09 1.37 1.889 1.8976018258427 0.544521141274429 2.3822 0.8966 3119214 ChemDiv3_001341 Nc1ccc(cc1)C(=O)OCCCc2nc3cc4ccccc4cc3[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M22 compound treatment -0.222 -0.0843 -0.11 0.125 0.213 0.21 -0.154 -0.145398174157303 -0.0592779771130488 0.0197 0.0813 1632781 ChemDiv3_001342 Cc1ccc(c(C)c1)S(=O)(=O)N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M23 mock treatment 0.111 0.249 0.33 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.2767 0.7937 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 M24 mock treatment 0.222 0.36 0.48 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.4087 0.7707 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N01 compound treatment 0.75 0.888 1.19 3.375 3.46 1.59 1.273 1.2816018258427 0.462233574402887 1.8706 0.9179 1638529 ChemDiv3_001343 COC(=O)C1=C(CCS1)NC(=O)c2ccccc2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N02 compound treatment -0.111 0.0267 0.04 -0.1 -0.0122 -0.01 -0.1 -0.0913981741573034 -0.037262495951356 -0.0077 -0.1458 1175429 ChemDiv3_001344 Cc1c(oc2ccccc12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N03 compound treatment 0.222 0.36 0.48 -0.333 -0.245 -0.24 0.3 0.308601825842697 0.125815142283405 0.2132 0.387 3119343 ChemDiv3_001345 CCOc1cccc(c1)S(=O)(=O)N=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N04 compound treatment 1.875 2.01 1.9 0.25 0.338 0.33 2.455 2.4636018258427 0.596369225902542 1.6315 0.8075 3020687 ChemDiv3_001346 N/C(=N\O)/CSc1nc2ccccc2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N05 compound treatment 0.5 0.638 0.85 0.667 0.755 0.73 0.222 0.230601825842697 0.0940150028276267 0.9684 0.8594 1691239 ChemDiv3_001347 CCOC(=O)C1CCCN(Cc2ccccc2)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N06 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 1.2 1.2086018258427 0.449727774190082 0.5864 0.8833 1225871 ChemDiv3_001348 COc1ccc(OCC(=O)N2CCN(CC2)S(=O)(=O)c3ccc(OC)cc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N07 compound treatment 0.222 0.36 0.48 -0.1 -0.0122 -0.01 -0.091 -0.0823981741573033 -0.0335932490910739 0.2514 0.5214 3119344 ChemDiv3_001349 CCOC(=O)c1sc2nc[nH]c(=O)c2c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N08 compound treatment 0.545 0.683 0.91 0.091 0.179 0.17 0.0 0.00860182584269665 0.00350691360733426 0.6289 0.677 1528087 ChemDiv3_001350 Cc1cc(C)nc(Nc2ncc(O)n2c3ccc(Cl)c(Cl)c3)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N09 compound treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0996 -0.3627 1141041 ChemDiv3_001351 OC(=O)CCP(=O)(O)CN1CCCCCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N10 compound treatment 0.818 0.956 1.28 2.429 2.52 1.46 2.0 2.0086018258427 0.556067194301071 1.9001 0.9424 1699621 ChemDiv3_001352 Clc1ccc(cc1Cl)C(=O)Cn2c(=N)n(Cc3ccccc3)c4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N11 compound treatment 5.333 5.47 2.44 -0.2 -0.112 -0.11 2.778 2.7866018258427 0.619665850334557 1.7053 0.6761 3020690 ChemDiv3_001353 CCC1C(=O)NC(=NC1=O)SCC(=O)Nc2ccc(Br)cn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N12 compound treatment 2.3 2.44 2.02 0.9 0.988 0.96 4.083 4.0916018258427 0.686529052109603 2.1155 0.9044 1287141 ChemDiv3_001354 CC(=O)Nc1ccc(cc1)C(=O)CSc2nc(C)cc(O)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N13 compound treatment 0.2 0.338 0.45 2.083 2.17 1.39 0.143 0.151601825842697 0.0618071692762614 1.0993 0.7511 1716124 ChemDiv3_001355 Cc1cc(OC(=O)C2COc3ccccc3O2)cc(C)c1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N14 compound treatment 0.125 0.263 0.35 0.111 0.199 0.19 -0.1 -0.0913981741573034 -0.037262495951356 0.2924 0.727 3119345 ChemDiv3_001356 CCN1OCN(C1=N)c2nc(nc(n2)N(C)C)N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N15 compound treatment 0.0 0.138 0.18 0.333 0.421 0.41 0.833 0.841601825842697 0.343116095231224 0.5396 0.9575 3119346 ChemDiv3_001357 COc1ccc(cc1)c2cc3cc(OC)c(OC)cc3c(Cc4ccccc4)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N16 compound treatment 0.571 0.709 0.95 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.6569 0.6865 1442772 ChemDiv3_001358 CCOC(=O)c1c[nH]c2c(C)c(Cl)ccc2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N17 compound treatment 0.429 0.567 0.76 -0.375 -0.287 -0.28 0.778 0.786601825842697 0.320692919973945 0.462 0.532 3119347 ChemDiv3_001359 Cc1cc(C)c2cccc(NC(=S)NC(=O)/C=C/c3ccccc3)c2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N18 compound treatment 0.286 0.424 0.57 0.111 0.199 0.19 -0.1 -0.0913981741573034 -0.037262495951356 0.4166 0.6951 1476763 ChemDiv3_001360 CC1CC(C)CN(C1)C(=O)C2c3ccccc3Oc4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N19 compound treatment 1.111 1.25 1.58 0.4 0.488 0.47 1.364 1.3726018258427 0.476831340946549 1.4631 0.85 1211865 ChemDiv3_001361 COc1ccc(cc1)N2C(=O)CC(SCC(=O)O)C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N20 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.2 0.208601825842697 0.0850457327247149 0.2045 0.93 1518987 ChemDiv3_001362 O=C(N1CCCc2ccccc12)c3cccc(c3)S(=O)(=O)NC4CCCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N21 compound treatment 2.923 3.06 2.15 1.75 1.84 1.31 1.3 1.3086018258427 0.466674782904268 2.2705 0.8853 1331290 ChemDiv3_001363 CC1=C(C(NC(=O)N1)c2ccccc2)C(=O)Nc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N22 compound treatment 0.111 0.249 0.33 0.125 0.213 0.21 0.714 0.722601825842697 0.294600497856383 0.481 0.9823 1486835 ChemDiv3_001364 Cc1nc2c(=O)oc3ccccc3c2n1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N23 mock treatment -0.182 -0.0443 -0.06 -0.2 -0.112 -0.11 -0.1 -0.0913981741573034 -0.037262495951356 -0.1184 -0.9165 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 N24 mock treatment 0.2 0.338 0.45 0.111 0.199 0.19 -0.071 -0.0623981741573033 -0.0254393671793359 0.3571 0.7267 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O01 compound treatment 0.5 0.638 0.85 0.091 0.179 0.17 0.111 0.119601825842697 0.0487609582174805 0.6203 0.712 1423808 ChemDiv3_001365 CCOc1ccc(cc1Br)C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O02 compound treatment 0.778 0.916 1.22 0.333 0.421 0.41 1.857 1.8656018258427 0.541042896575878 1.2543 0.8966 3119348 ChemDiv3_001366 CCN1C(=O)c2cccc3c(NC(=S)NC(=O)c4ccccc4)ccc1c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O03 compound treatment 0.125 0.263 0.35 -0.091 -0.00317 0.0 -0.044 -0.0353981741573033 -0.0144316265984895 0.1926 0.5481 3020430 ChemDiv3_001367 Cc1cccc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3)/SC2=S)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O04 compound treatment 0.333 0.471 0.63 0.455 0.543 0.53 1.091 1.0996018258427 0.429570645988701 0.9147 0.9883 1324540 ChemDiv3_001368 CCOc1ccc(NC(=O)NC2(CC3CC4CC(C3)C2)C4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O05 compound treatment 0.75 0.888 1.19 21.0 21.1 2.08 0.182 0.190601825842697 0.0777072390041506 1.9334 0.8057 1278554 ChemDiv3_001369 Clc1cccc(c1)C(=O)NCC(=O)Nc2ccc(Br)cc2C(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O06 compound treatment 0.455 0.593 0.79 0.5 0.588 0.57 0.5 0.508601825842697 0.207353961400786 0.9058 0.9082 1711492 ChemDiv3_001370 CN1N=C(C(NC(=O)C)C1=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O07 compound treatment 0.375 0.513 0.69 0.091 0.179 0.17 0.1 0.108601825842697 0.0442763231660246 0.5212 0.7359 1278126 ChemDiv3_001371 CC(C)Oc1ccc2c(=O)c(c(C)oc2c1)c3ccc4OCCOc4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O08 compound treatment 0.579 0.717 0.96 2.688 2.78 1.5 1.643 1.6516018258427 0.515839274984619 1.717 0.9265 3021156 ChemDiv3_001372 N(=c/1\scc(c2cccs2)n1c3ccccc3)\c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O09 compound treatment 7.4 7.54 2.57 2.125 2.21 1.4 5.889 5.8976018258427 0.741440626536676 2.7219 0.9008 3021157 ChemDiv3_001373 FC(F)(F)c1ccccc1/C=C/2\N=C(OC2=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O10 compound treatment 5.25 5.39 2.44 0.294 0.382 0.37 0.5 0.508601825842697 0.207353961400786 1.7396 0.7036 3021158 ChemDiv3_001374 COc1ccccc1NC(=O)/C=C\c2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O11 compound treatment 2.214 2.35 2.0 0.235 0.323 0.31 0.25 0.258601825842697 0.10543043750406 1.3956 0.6888 3119349 ChemDiv3_001375 CCCCn1c(Cc2ccccc2)nc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O12 compound treatment 5.571 5.71 2.46 -0.562 -0.474 -0.46 190.444 190.452601825843 0.9994718144119 1.7329 0.6428 1533954 ChemDiv3_001376 OC(=O)c1cc(NC(=O)c2cccs2)cc(c1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O13 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 0.3 0.308601825842697 0.125815142283405 0.3993 0.792 1377349 ChemDiv3_001377 Brc1ccc2oc(=O)c(cc2c1)C(=O)N3CCOCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O14 compound treatment 0.222 0.36 0.48 0.667 0.755 0.73 0.333 0.341601825842697 0.139269047437773 0.78 0.8805 3119350 ChemDiv3_001378 CCOC(=O)CC/1=NN(C(=O)\C1=C/c2cc(OC)c(OC)cc2OC)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O15 compound treatment 1.625 1.76 1.82 -0.091 -0.00317 0.0 -0.273 -0.264398174157303 -0.10779357448789 0.985 0.5412 3021159 ChemDiv3_001379 CCn1c(/C=N/c2ccccc2)nc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O16 compound treatment 0.111 0.249 0.33 0.2 0.288 0.28 0.1 0.108601825842697 0.0442763231660246 0.3784 0.8678 1912932 ChemDiv3_001380 CCOC(=O)C1CNN=C1C(=O)OCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O17 compound treatment 0.125 0.263 0.35 0.2 0.288 0.28 0.4 0.408601825842697 0.166584551842096 0.4598 0.9615 1144944 ChemDiv3_001381 CCOC(=O)c1ccc2nc(ccc2c1)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O18 compound treatment 1.286 1.42 1.67 1.684 1.77 1.3 0.0 0.00860182584269665 0.00350691360733426 1.7165 0.8109 3021160 ChemDiv3_001382 CCN1/C(=C\C(=S)CC)/Sc2ccc(Cl)cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O19 compound treatment 2.75 2.89 2.12 1.091 1.18 1.09 0.7 0.708601825842697 0.288892780518166 2.0225 0.8415 1434944 ChemDiv3_001383 Brc1ccc(OCC(=O)NCC2CCCO2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O20 compound treatment -0.077 0.0607 0.08 0.188 0.276 0.27 -0.167 -0.158398174157303 -0.0645780003556786 0.1638 0.5716 1002861 ChemDiv3_001384 CC(Oc1ccccc1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O21 compound treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.0508 0.4632 3119351 ChemDiv3_001385 O=C(Nc1cc2c(ccc3ccccc32)oc1=O)/C=C/c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O22 compound treatment -0.154 -0.0163 -0.02 -0.111 -0.0232 -0.02 0.556 0.564601825842697 0.230184830753652 0.1074 0.4621 3021161 ChemDiv3_001386 CCOC(=O)/C=C(\C)/Nc1ccc(Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O23 mock treatment -0.065 0.0727 0.1 -0.105 -0.0172 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.0485 0.492 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 O24 mock treatment 0.125 0.263 0.35 0.267 0.355 0.34 -0.2 -0.191398174157303 -0.0780319055100464 0.356 0.7158 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P01 compound treatment 0.5 0.638 0.85 1.4 1.49 1.21 -0.182 -0.173398174157303 -0.0706934117894821 1.1499 0.776 1607061 ChemDiv3_001387 COC(=O)C1=C(CCS1)NC(=O)c2cccc(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P02 compound treatment 0.889 1.03 1.37 1.111 1.2 1.1 0.0 0.00860182584269665 0.00350691360733426 1.4308 0.8128 3021162 ChemDiv3_001388 CN1CNC(=NS(=O)(=O)c2ccc(NC(=O)C)cc2)NC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P03 compound treatment 0.5 0.638 0.85 -0.1 -0.0122 -0.01 1.273 1.2816018258427 0.462233574402887 0.7522 0.7757 1145842 ChemDiv3_001389 CCCCn1c(Br)nc2n(C)c(=O)[nH]c(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P04 compound treatment 0.857 0.995 1.33 0.167 0.255 0.25 1.231 1.2396018258427 0.455129945741097 1.1729 0.822 1326168 ChemDiv3_001390 CCOC(=O)c1[nH]c(C(=O)O)c(CC)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P05 compound treatment 0.4 0.538 0.72 0.308 0.396 0.38 0.111 0.119601825842697 0.0487609582174805 0.6644 0.8142 3119352 ChemDiv3_001391 CC1=CC(=O)C=C(C)C1=NS(=O)(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P06 compound treatment 2.0 2.14 1.94 9.333 9.42 1.91 1.636 1.6446018258427 0.514952537413653 2.5223 0.9095 1659137 ChemDiv3_001392 CC(C)CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P07 compound treatment 1.0 1.14 1.52 0.364 0.452 0.44 0.2 0.208601825842697 0.0850457327247149 1.1797 0.7444 1602384 ChemDiv3_001393 COc1cccc(c1)C(=O)NCCN2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P08 compound treatment 2.769 2.91 2.12 2.783 2.87 1.51 1.273 1.2816018258427 0.462233574402887 2.3675 0.8936 3119353 ChemDiv3_001394 CC1CCc2sc(NC(=O)C(Cc3ccccc3)Cc4ccccc4)c(C#N)c2C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P09 compound treatment 5.053 5.19 2.42 4.125 4.21 1.67 4.333 4.3416018258427 0.696021998198506 2.7604 0.9144 3021163 ChemDiv3_001395 CCOC(=O)c1c(oc2ccc(O)c(CSCC(=O)Nc3ccccc3)c12)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P10 compound treatment 0.2 0.338 0.45 -0.182 -0.0942 -0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.1512 0.321 3119354 ChemDiv3_001396 Cc1cccc(c1)C(=O)Sc2cccccc2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P11 compound treatment 1.375 1.51 1.72 3.429 3.52 1.6 0.125 0.133601825842697 0.0544686755556971 1.944 0.8292 1345562 ChemDiv3_001397 Cc1ccc(o1)c2c(C#N)c(SCC=C)nc3CCCCc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P12 compound treatment 19.032 19.2 2.86 1.301 1.39 1.18 5.176 5.1846018258427 0.723067208017055 2.7479 0.8651 1469960 ChemDiv3_001398 CN1CCN(CCCN2C(SCC2=O)c3ccc(F)cc3)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P13 compound treatment 0.8 0.938 1.25 1.8 1.89 1.33 0.2 0.208601825842697 0.0850457327247149 1.5381 0.8422 1737932 ChemDiv3_001399 COC(=O)COc1ccc2c(=O)c(coc2c1)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P14 compound treatment 0.4 0.538 0.72 0.0 0.0878 0.09 0.3 0.308601825842697 0.125815142283405 0.5367 0.7306 1405560 ChemDiv3_001400 Cc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P15 compound treatment 1.222 1.36 1.64 -0.111 -0.0232 -0.02 0.364 0.372601825842697 0.151907564400967 1.0235 0.6201 1711766 ChemDiv3_001401 CCc1nc(cc2cc(OC)c(OC)cc12)c3ccc(OC)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P16 compound treatment 1.75 1.89 1.86 0.143 0.231 0.22 -0.2 -0.191398174157303 -0.0780319055100464 1.1587 0.6175 3021164 ChemDiv3_001402 Cc1ccc(cc1C)S(=O)(=O)N2CCCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P17 compound treatment 5.571 5.71 2.46 2.455 2.54 1.46 0.7 0.708601825842697 0.288892780518166 2.4318 0.8452 1435290 ChemDiv3_001403 CC1(C)Cc2c(sc3ncn4nc(nc4c23)c5ccccc5)C(C)(C)N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P18 compound treatment 4.333 4.47 2.35 6.667 6.75 1.82 0.1 0.108601825842697 0.0442763231660246 2.4342 0.8185 1603940 ChemDiv3_001404 COc1ccccc1NC(=O)C2c3ccccc3Oc4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P19 compound treatment 2.421 2.56 2.05 1.217 1.3 1.14 0.636 0.644601825842697 0.262800358400605 1.9962 0.8449 3119355 ChemDiv3_001405 CC(C)Oc1ccc(cc1)C2CC(=O)NNC2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P20 compound treatment 1.467 1.6 1.75 0.269 0.357 0.35 2.063 2.0716018258427 0.562284877599646 1.5373 0.8199 1788078 ChemDiv3_001406 Cc1ccc(cc1S(=O)(=O)N2CCCC2)S(=O)(=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P21 compound treatment 6.263 6.4 2.51 6.0 6.09 1.79 4.333 4.3416018258427 0.696021998198506 2.8842 0.9127 3021165 ChemDiv3_001407 O=C(NN1C(=O)/C(=C\c2cccnc2)/SC1=S)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P22 compound treatment -0.063 0.0747 0.1 0.0 0.0878 0.09 1.706 1.7146018258427 0.523632777616207 0.4091 0.7578 1314274 ChemDiv3_001408 COc1ccc(cc1)n2nc3ccc(NC(=O)c4ccc(cc4)c5ccccc5)cc3n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P23 mock treatment 0.412 0.55 0.73 0.1 0.188 0.18 0.0 0.00860182584269665 0.00350691360733426 0.5313 0.7018 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2004 P24 mock treatment 2.298 2.44 2.02 3.117 3.2 1.56 0.455 0.463601825842697 0.189007727099375 2.1764 0.8502 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A01 compound treatment 0.0 0.138 0.18 2.5 2.59 1.47 -0.349 -0.340398174157303 -0.138778325752495 0.8746 0.5879 3118959 ChemDiv3_003873 COC(=O)C(CC(C)C)N1C=C(C(C(=C1)C(=O)OC)c2ccc(Br)cc2)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A02 compound treatment 0.0 0.138 0.18 -0.5 -0.412 -0.4 -0.357 -0.348398174157303 -0.14203987851719 -0.2062 -0.4464 3023755 ChemDiv3_003874 CN(C)c1ccc(cc1)n2cccc2C=C3C(=O)N(C)C(=S)N(C)C3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A03 compound treatment 1.056 1.19 1.55 0.25 0.338 0.33 0.556 0.564601825842697 0.230184830753652 1.2189 0.7596 1344150 ChemDiv3_003875 CSc1nnc-2c(OC(C)Nc3ccccc32)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A04 compound treatment 0.889 1.03 1.37 1.818 1.91 1.33 0.375 0.383601825842697 0.156392199452423 1.6505 0.8608 3118960 ChemDiv3_003876 O=C(CSc1nnc(COc2ccccc2)o1)Nc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A05 compound treatment 0.5 0.638 0.85 2.429 2.52 1.46 2.556 2.5646018258427 0.604057630094051 1.6823 0.9382 3023867 ChemDiv3_003877 CCc1ccc2NC(=O)/C(=C/3\SC(=N)NC3=O)/c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A06 compound treatment -0.437 -0.299 -0.4 0.929 1.02 0.98 0.667 0.675601825842697 0.275438875363799 0.4965 0.4522 1867181 ChemDiv3_003878 CCOC(=O)c1c(C)n(Cc2ccccc2)c3ccc(OCC(O)CNC(C)(C)C)cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A07 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 0.545 0.553601825842697 0.225700195702196 0.457 0.8496 3118961 ChemDiv3_003879 CCc1ccc(/C=N/n2c(C)nnc2n3nc(C)cc3C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A08 compound treatment 0.091 0.229 0.31 0.0 0.0878 0.09 0.091 0.0996018258426967 0.0406070763057424 0.249 0.7785 1292139 ChemDiv3_003880 O=C(N1c2ccccc2Sc3ccccc13)c4cccs4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A09 compound treatment 0.222 0.36 0.48 0.091 0.179 0.17 0.667 0.675601825842697 0.275438875363799 0.5366 0.9243 3119097 ChemDiv3_003881 CN1C(=O)/C(=C/2\S\C(=N/c3ccc(F)cc3)\NC2=O)/c4cc(Br)cc(C)c14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A10 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.143 -0.134398174157303 -0.0547933420615929 -0.016 -0.0646 3023868 ChemDiv3_003882 CCCn1c(C)cc(C)c(C#N)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A11 compound treatment 4.25 4.39 2.34 2.625 2.71 1.49 0.625 0.633601825842697 0.258315723349149 2.361 0.8472 3023869 ChemDiv3_003883 CC(Cc1ccccc1)[n+]2[cH-]/c(=N\C(=O)N)/on2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A12 compound treatment 3.778 3.92 2.28 0.857 0.945 0.91 2.429 2.4376018258427 0.594324863440263 2.1903 0.8652 1249817 ChemDiv3_003884 COc1cccc(CN2CCN(CC2)C(=O)c3cccs3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A13 compound treatment 0.3 0.438 0.59 2.237 2.32 1.42 0.667 0.675601825842697 0.275438875363799 1.3178 0.8436 3119098 ChemDiv3_003885 Cc1ccc(Nc2nnc(c3ccc(C)c(c3)S(=O)(=O)NCC4CCCO4)c5ccccc25)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A14 compound treatment 0.556 0.694 0.93 5.0 5.09 1.73 2.667 2.6756018258427 0.612071430886632 1.8888 0.9178 3023870 ChemDiv3_003886 C(Cc1c[nH]c2ccccc12)NCc3cccc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A15 compound treatment -0.417 -0.279 -0.37 0.6 0.688 0.67 0.0 0.00860182584269665 0.00350691360733426 0.171 0.2239 1549146 ChemDiv3_003887 Clc1ccc(SCC(=O)Nc2ccc(cc2)c3nc4ncccc4o3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A16 compound treatment 0.125 0.263 0.35 1.0 1.09 1.05 0.111 0.119601825842697 0.0487609582174805 0.839 0.7549 3023871 ChemDiv3_003888 CCCN(CCC)C1=C(N(CC(=O)N)S(=O)(=O)c2ccccc12)C(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A17 compound treatment 0.222 0.36 0.48 2.455 2.54 1.46 1.556 1.5646018258427 0.504506474569214 1.4129 0.8724 1118860 ChemDiv3_003889 CCN(CC)CCC(=O)N1N=C(CC1c2ccc(OC)cc2)c3ccc(C)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A18 compound treatment -0.1 0.0377 0.05 1.462 1.55 1.23 3.111 3.1196018258427 0.6402552873933 1.1089 0.7991 1173412 ChemDiv3_003890 Cc1cc(C)cc(Oc2coc3cc(OCC(=O)NCc4ccccc4)ccc3c2=O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A19 compound treatment -0.222 -0.0843 -0.11 -0.167 -0.0792 -0.08 -0.091 -0.0823981741573033 -0.0335932490910739 -0.1287 -0.9169 1387978 ChemDiv3_003891 CN(C)C1CS(=O)(=O)CC1N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A20 compound treatment -0.182 -0.0443 -0.06 -0.364 -0.276 -0.27 -0.727 -0.718398174157303 -0.292886693884344 -0.3577 -0.892 1867723 ChemDiv3_003892 COc1ccccc1COc2ccc3c4CCCCCc4c(=O)oc3c2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A21 compound treatment 1.75 1.89 1.86 2.0 2.09 1.37 1.111 1.1196018258427 0.433412246022565 2.1175 0.8999 1361724 ChemDiv3_003893 O=C(NCc1ccccc1)NC2CCS(=O)(=O)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A22 compound treatment 2.0 2.14 1.94 1.5 1.59 1.24 0.875 0.883601825842697 0.360239247245874 2.0453 0.8771 1233165 ChemDiv3_003894 Cc1oc(cc1COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A23 mock treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2273 0.8225 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 A24 mock treatment 0.778 0.916 1.22 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.688 0.5618 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B01 compound treatment 0.556 0.694 0.93 1.4 1.49 1.21 2.6 2.6086018258427 0.607286788533058 1.5846 0.9656 3119099 ChemDiv3_003895 CN(/N=C/c1ccccc1)C2=NS(=O)(=O)c3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B02 compound treatment 0.625 0.763 1.02 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.5927 0.5776 3119100 ChemDiv3_003896 COC(=O)C1=C(C)N/C(=C/c2cc(C)n(c2C)c3ccc(OC)c(Cl)c3)/C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B03 compound treatment 0.167 0.305 0.41 -0.2 -0.112 -0.11 0.364 0.372601825842697 0.151907564400967 0.2601 0.5806 3023872 ChemDiv3_003897 COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1OC(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B04 compound treatment 0.429 0.567 0.76 0.222 0.31 0.3 0.583 0.591601825842697 0.241192571334499 0.7498 0.8824 3023873 ChemDiv3_003898 Cc1ccc(cc1)c2c[n+]([O-])c3CCCc3[n+]2[O-] 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B05 compound treatment 1.286 1.42 1.67 0.0 0.0878 0.09 1.111 1.1196018258427 0.433412246022565 1.2661 0.7311 3119101 ChemDiv3_003899 O=c1[nH]c2ccccc2n1CCCSc3nc4ccccc4[nH]3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B06 compound treatment -0.187 -0.0493 -0.07 0.0 0.0878 0.09 -0.091 -0.0823981741573033 -0.0335932490910739 -0.0084 -0.0741 1401658 ChemDiv3_003900 CCOC(=O)c1c(oc2ccc(OCC(=O)OC)cc12)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B07 compound treatment -0.111 0.0267 0.04 -0.222 -0.134 -0.13 -0.111 -0.102398174157303 -0.041747131002812 -0.0785 -0.5566 1210771 ChemDiv3_003901 CC(C)Cn1c(=O)c2cc3c(=O)n(CC(C)C)c(=O)c3c(C(=O)c4ccc(Cl)cc4)c2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B08 compound treatment 0.462 0.6 0.8 -0.2 -0.112 -0.11 0.4 0.408601825842697 0.166584551842096 0.4963 0.6009 1511593 ChemDiv3_003902 CC1CCN(CC1)S(=O)(=O)c2ccc(NC(=O)c3ccc(cc3)C(C)(C)C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B09 compound treatment 2.857 2.99 2.14 -0.083 0.00483 0.0 -0.019 -0.0103981741573033 -0.0042392742088169 1.2364 0.5775 1487762 ChemDiv3_003903 O=S(=O)(NCCC1(CC2CC3CC(C2)C1)C3)c4cccc5nsnc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B10 compound treatment 0.417 0.555 0.74 0.222 0.31 0.3 0.8 0.808601825842697 0.329662190076857 0.7916 0.915 3023874 ChemDiv3_003904 COc1cc(/C=C\2/C(=N)N3C=CSC3=NC2=O)cc(OC)c1OCCOc4ccc(C)c(C)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B11 compound treatment 1.889 2.03 1.91 1.091 1.18 1.09 0.444 0.452601825842697 0.184523092047919 1.8389 0.8336 3119102 ChemDiv3_003905 CN(C)/C=N/c1c(C#N)cnn1c2ncnc3sc4CCCc4c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B12 compound treatment 0.417 0.555 0.74 0.125 0.213 0.21 0.857 0.865601825842697 0.35290075352531 0.7508 0.8868 3023875 ChemDiv3_003906 COc1ccc2N3C(=NC(=O)C(Cc4ccccc4)C3=O)Sc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B13 compound treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 -0.25 -0.241398174157303 -0.0984166102893915 -0.1565 -0.8648 1072961 ChemDiv3_003907 O=c1n(Cc2ccccc2)nc(c3ccccc3)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B14 compound treatment 0.5 0.638 0.85 -0.222 -0.134 -0.13 -0.333 -0.324398174157303 -0.132255220223104 0.3408 0.3907 1739914 ChemDiv3_003908 Clc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2NCCc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B15 compound treatment 3.875 4.01 2.3 1.222 1.31 1.15 3.273 3.2816018258427 0.649241825797306 2.3629 0.8923 3023876 ChemDiv3_003909 C(Sc1nc2ccccc2[nH]1)/C=C/c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B16 compound treatment 0.143 0.281 0.38 0.667 0.755 0.73 1.0 1.0086018258427 0.411201009194237 0.876 0.9535 1325550 ChemDiv3_003910 NC1=C(C#N)C(c2sc3ccccc3c2O1)c4ccccc4OC(=O)c5ccccc5Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B17 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.195 0.5208 3023877 ChemDiv3_003911 CC(C)OC(=O)C1=c2s/c(=C\c3cccnc3)/c(=O)n2C(=C(C#N)C1c4cccnc4)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B18 compound treatment 1.4 1.54 1.73 0.333 0.421 0.41 0.3 0.308601825842697 0.125815142283405 1.3046 0.7336 3119103 ChemDiv3_003912 COc1ccc(CN2C(=O)CC(Cc3ccc(C)cc3)C2=O)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B19 compound treatment 0.636 0.774 1.03 1.313 1.4 1.18 0.0 0.00860182584269665 0.00350691360733426 1.2805 0.816 1408601 ChemDiv3_003913 COc1ccc(CCNc2ncnc3sc4CCCCc4c23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B20 compound treatment -0.364 -0.226 -0.3 -0.333 -0.245 -0.24 -0.3 -0.291398174157303 -0.118801315068737 -0.3803 -0.9449 3023878 ChemDiv3_003914 N=C1NC(=O)/C(=C\c2cc3ccccc3nc2N4CCCCC4)/S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B21 compound treatment 3.842 3.98 2.29 -0.385 -0.297 -0.29 2.429 2.4376018258427 0.594324863440263 1.5007 0.629 1543973 ChemDiv3_003915 COc1ccc2CNCCc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B22 compound treatment 2.111 2.25 1.97 0.727 0.815 0.79 2.375 2.3836018258427 0.589989291242299 1.9346 0.8777 3119104 ChemDiv3_003916 CC1CCN(CN2CC(COc3ccccc3C)OC2=O)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B23 mock treatment -0.056 0.0817 0.11 0.0 0.0878 0.09 -0.073 -0.0643981741573033 -0.0262547553705097 0.097 0.6885 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 B24 mock treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 0.385 0.393601825842697 0.160469140408292 0.0937 0.4688 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C01 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 3119105 ChemDiv3_003917 COC(=O)C1=CN(C=C(C1c2ccsc2)C(=O)OC)c3cccc(c3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C02 compound treatment 0.0 0.138 0.18 0.176 0.264 0.26 -0.222 -0.213398174157303 -0.0870011756129582 0.2035 0.6231 3023910 ChemDiv3_003918 Cn1c(=O)n(C)c2cc(/C=C/3\C(=O)NC(=S)N(CC=C)C3=O)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C03 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 0.1809 0.8718 3119106 ChemDiv3_003919 CSC1=N/C(=C\c2ccccc2C)/C(=O)S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C04 compound treatment 0.0 0.138 0.18 -0.929 -0.841 -0.81 -0.583 -0.574398174157303 -0.23417874411983 -0.4992 -0.5756 3119107 ChemDiv3_003920 COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(F)ccc3C)o2)cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C05 compound treatment -0.25 -0.112 -0.15 0.313 0.401 0.39 0.2 0.208601825842697 0.0850457327247149 0.1865 0.4391 3023911 ChemDiv3_003921 C=CCN1C(=O)/C(=C/2\S/C(=N\c3ccccc3)/N(C2=O)c4ccccc4)/c5ccccc15 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C06 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3781 0.6602 1871099 ChemDiv3_003922 Cc1cccc(c1)N2C(=O)CC(Sc3nccc(C)n3)C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C07 compound treatment 1.125 1.26 1.59 0.3 0.388 0.38 0.667 0.675601825842697 0.275438875363799 1.2953 0.7806 3023912 ChemDiv3_003923 CSC1=N/C(=C\C=C\c2cccs2)/C(=O)S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C08 compound treatment 1.0 1.14 1.52 2.214 2.3 1.42 0.4 0.408601825842697 0.166584551842096 1.7926 0.8595 1871152 ChemDiv3_003924 O=C(Cc1cccs1)N2c3ccccc3Sc4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C09 compound treatment 0.6 0.738 0.99 -0.5 -0.412 -0.4 0.0 0.00860182584269665 0.00350691360733426 0.3409 0.3205 3023913 ChemDiv3_003925 CCSC1=N/C(=C\c2ccc(C)s2)/C(=O)S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C10 compound treatment 0.833 0.971 1.3 0.5 0.588 0.57 -0.222 -0.213398174157303 -0.0870011756129582 1.0275 0.7238 3119108 ChemDiv3_003926 CCCN1C(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C(=C(C#N)C1=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C11 compound treatment 3.417 3.55 2.23 1.714 1.8 1.3 2.111 2.1196018258427 0.566870198119788 2.3698 0.8949 3023914 ChemDiv3_003927 N=c1[cH-][n+](CCc2ccccc2)no1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C12 compound treatment 8.85 8.99 2.64 -0.667 -0.579 -0.56 9.308 9.3166018258427 0.798522242650958 1.6599 0.5903 1216628 ChemDiv3_003928 CCOc1cc(CN2CCN(CC2)C(=O)COc3ccc(C)cc3)ccc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C13 compound treatment 1.25 1.39 1.66 -0.143 -0.0552 -0.05 0.2 0.208601825842697 0.0850457327247149 0.975 0.5873 3023915 ChemDiv3_003929 COc1ccc(cc1)c2nnc(Nc3cccc(c3)C(F)(F)F)c4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C14 compound treatment 2.75 2.89 2.12 0.778 0.866 0.84 1.556 1.5646018258427 0.504506474569214 1.9995 0.8562 3119109 ChemDiv3_003930 COc1cccc(CNCCc2c[nH]c3ccccc23)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C15 compound treatment -0.25 -0.112 -0.15 -0.417 -0.329 -0.32 -0.385 -0.376398174157303 -0.153455313193623 -0.3593 -0.935 1485768 ChemDiv3_003931 CCC(=O)NC(c1ccco1)c2cc(Cl)c3cccnc3c2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C16 compound treatment 1.5 1.64 1.77 1.417 1.5 1.22 0.929 0.937601825842697 0.382254728407567 1.9435 0.8916 1522564 ChemDiv3_003932 Cc1nc(NCCN2CCOCC2)c3sc4nc5CC(C)(C)OCc5cc4c3n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C17 compound treatment 1.778 1.92 1.87 0.833 0.921 0.89 1.077 1.0856018258427 0.426841079194752 1.8414 0.8702 3119239 ChemDiv3_003933 COc1ccc(cc1)C2CC(=NN2C(=O)CCN3CCOCC3)c4ccc(Br)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C18 compound treatment -0.667 -0.529 -0.71 0.12 0.208 0.2 -0.071 -0.0623981741573033 -0.0254393671793359 -0.307 -0.4171 1139781 ChemDiv3_003934 CC(C)COC(=O)c1ccc2NC(C3CC=CC3c2c1)c4ccc(Cl)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C19 compound treatment 2.889 3.03 2.15 4.0 4.09 1.65 1.545 1.5536018258427 0.50302362608002 2.4853 0.9015 1505314 ChemDiv3_003935 O=S1(=O)CCC(C1)N2C(=S)SC3CS(=O)(=O)C=C32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C20 compound treatment 0.1 0.238 0.32 0.357 0.445 0.43 -0.176 -0.167398174157303 -0.0682472472159607 0.3927 0.7278 1867708 ChemDiv3_003936 COc1cc(COc2ccc3c4CCCc4c(=O)oc3c2)cc(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C21 compound treatment 9.3 9.44 2.65 0.1 0.188 0.18 0.0 0.00860182584269665 0.00350691360733426 1.6394 0.6162 1172275 ChemDiv3_003937 CC1(CCS(=O)(=O)C1)NC(=S)Nc2ccc(O)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C22 compound treatment -0.286 -0.148 -0.2 -0.308 -0.22 -0.21 0.105 0.113601825842697 0.0463147936439591 -0.2108 -0.7151 1132860 ChemDiv3_003938 CN(C)C(=O)COc1cc2oc(=O)c3CCCc3c2cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C23 mock treatment 0.0 0.138 0.18 0.259 0.347 0.34 0.0 0.00860182584269665 0.00350691360733426 0.3022 0.789 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 C24 mock treatment 0.125 0.263 0.35 -0.143 -0.0552 -0.05 1.208 1.2166018258427 0.451135179968284 0.4324 0.753 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D01 compound treatment 1.6 1.74 1.81 4.167 4.25 1.67 1.0 1.0086018258427 0.411201009194237 2.2448 0.8999 3023916 ChemDiv3_003939 O=S1(=O)N=C(N(CCC#N)/N=C/c2ccccc2)c3ccccc31 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D02 compound treatment 0.333 0.471 0.63 1.5 1.59 1.24 1.556 1.5646018258427 0.504506474569214 1.3716 0.9262 3119240 ChemDiv3_003940 COC(=O)C/1=C(C)NC(=O)\C1=C\c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D03 compound treatment 2.7 2.84 2.11 -0.091 -0.00317 0.0 2.083 2.0916018258427 0.564210990473785 1.5424 0.7061 3023917 ChemDiv3_003941 CCC(C)N1C(=O)S/C(=C/c2ccc3n(C)c(=O)n(C)c3c2)/C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D04 compound treatment 0.818 0.956 1.28 -0.111 -0.0232 -0.02 0.296 0.304601825842697 0.124184365901058 0.7963 0.6203 3119241 ChemDiv3_003942 [O-][n+]1cc(c2ccc(F)cc2)[n+]([O-])c3CCCc31 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D05 compound treatment 1.077 1.21 1.57 1.133 1.22 1.11 1.091 1.0996018258427 0.429570645988701 1.7937 0.9116 3119242 ChemDiv3_003943 CCC(Sc1nnnn1c2ccccc2)C(=O)Nc3sc4CCCCc4c3C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D06 compound treatment 8.0 8.14 2.6 7.636 7.72 1.86 2.375 2.3836018258427 0.589989291242299 2.917 0.8968 3023918 ChemDiv3_003944 CCCCc1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D07 compound treatment 3.0 3.14 2.17 6.429 6.52 1.81 1.7 1.7086018258427 0.522904722455046 2.5987 0.9048 3119243 ChemDiv3_003945 COc1ccccc1CC(=O)Nc2ccc(cc2)c3nc4ccccc4[nH]3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D08 compound treatment 6.0 6.14 2.49 0.714 0.802 0.78 1.143 1.1516018258427 0.439421637483915 2.1406 0.8088 3023919 ChemDiv3_003946 OC(Cn1c2ccccc2c3ccccc13)C[n+]4cccc5cccc(O)c45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D09 compound treatment 7.316 7.45 2.57 3.286 3.37 1.58 3.0 3.0086018258427 0.633728996168941 2.7619 0.896 3119244 ChemDiv3_003947 Nc1nc(SCC(=O)NCc2ccco2)c(C#N)cc1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D10 compound treatment 0.929 1.07 1.43 1.5 1.59 1.24 2.095 2.1036018258427 0.565355934171323 1.8667 0.9458 3119245 ChemDiv3_003948 COc1ccccc1N(C(=O)NCc2ccccc2)C3=NCC(C)S3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D11 compound treatment 6.75 6.89 2.54 2.5 2.59 1.47 0.111 0.119601825842697 0.0487609582174805 2.3423 0.7984 1494926 ChemDiv3_003949 Cc1ccc(cc1)c2nnc(n3cnc4cc(C)c(C)cc34)c5ccccc25 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D12 compound treatment -0.239 -0.101 -0.14 0.28 0.368 0.36 1.636 1.6446018258427 0.514952537413653 0.4248 0.6631 1647264 ChemDiv3_003950 CCc1nc2oc(C(=O)c3ccccc3)c(N)c2c4CC(C)(C)OCc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D13 compound treatment -0.111 0.0267 0.04 -0.25 -0.162 -0.16 -0.545 -0.536398174157303 -0.218686368487528 -0.1963 -0.7229 1516394 ChemDiv3_003951 Cc1nc(Oc2ccc(NC(=O)c3ccccc3)cc2)c4c5CCCc5sc4n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D14 compound treatment 0.4 0.538 0.72 0.667 0.755 0.73 0.111 0.119601825842697 0.0487609582174805 0.8651 0.843 1736266 ChemDiv3_003952 CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(C)cc4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D15 compound treatment 3.273 3.41 2.21 -0.231 -0.143 -0.14 1.4 1.4086018258427 0.482326928496085 1.4758 0.6505 1623664 ChemDiv3_003953 C(N1CCc2ccccc2C1)n3cnc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D16 compound treatment 0.111 0.249 0.33 -0.1 -0.0122 -0.01 -0.182 -0.173398174157303 -0.0706934117894821 0.1443 0.4244 1684726 ChemDiv3_003954 COc1ccccc1NC(=O)COc2ccc3oc4CCCCc4c3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D17 compound treatment 3.545 3.68 2.25 3.077 3.16 1.55 2.1 2.1086018258427 0.56583064719889 2.5252 0.9034 1574911 ChemDiv3_003955 NC1=C(C#N)C2(C(=O)N(CC=C)c3ccccc32)c4c(O1)c5ccccc5oc4=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D18 compound treatment 1.778 1.92 1.87 2.75 2.84 1.51 0.5 0.508601825842697 0.207353961400786 2.0713 0.8585 1249386 ChemDiv3_003956 O=C1CC(Cc2ccccc2)C(=O)N1c3nccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D19 compound treatment 10.0 10.1 2.68 5.455 5.54 1.76 0.875 0.883601825842697 0.360239247245874 2.7706 0.8591 1153670 ChemDiv3_003957 Cc1sc2nc3c4ccccc4c(NCC5CCCO5)nn3c(=O)c2c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D20 compound treatment 2.615 2.75 2.09 1.875 1.96 1.34 0.538 0.546601825842697 0.222846337033088 2.1129 0.8461 3119246 ChemDiv3_003958 CC(=O)N1C(=N)S/C(=C/c2cc3ccccc3nc2Sc4ccccc4)/C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D21 compound treatment 3.81 3.95 2.29 1.563 1.65 1.26 1.133 1.1416018258427 0.437561491722345 2.302 0.8689 1736305 ChemDiv3_003959 CC(C)COc1ccc2c3CCCCc3c(=O)oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D22 compound treatment 4.053 4.19 2.32 2.667 2.75 1.5 5.0 5.0086018258427 0.717962705295013 2.6172 0.9178 3023957 ChemDiv3_003960 CC1CCN(CN2CC(Cn3c4ccccc4c5ccccc35)OC2=O)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D23 mock treatment -0.2 -0.0623 -0.08 -0.192 -0.104 -0.1 0.0 0.00860182584269665 0.00350691360733426 -0.1043 -0.797 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 D24 mock treatment 2.0 2.14 1.94 -0.286 -0.198 -0.19 -0.464 -0.455398174157303 -0.185663146744989 0.9023 0.4607 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E01 compound treatment 0.875 1.01 1.35 3.4 3.49 1.59 2.786 2.7946018258427 0.620197925688835 2.0599 0.9444 3119247 ChemDiv3_003961 COC(=O)CN1C=C(C(C(=C1)C(=O)OC)c2ccc(O)cc2)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E02 compound treatment 0.222 0.36 0.48 -0.667 -0.579 -0.56 0.1 0.108601825842697 0.0442763231660246 -0.0206 -0.0279 3119248 ChemDiv3_003962 CCC(C)n1cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E03 compound treatment -0.28 -0.142 -0.19 0.188 0.276 0.27 -0.1 -0.0913981741573034 -0.037262495951356 0.0229 0.0693 3023958 ChemDiv3_003963 O=C/1N=C(S\C1=C/c2cccs2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E04 compound treatment 0.625 0.763 1.02 2.667 2.75 1.5 0.75 0.758601825842697 0.309277485297512 1.6313 0.8879 3023959 ChemDiv3_003964 O=C(CSc1nnc(COc2ccccc2)o1)NCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E05 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 0.429 0.437601825842697 0.178407680614116 0.6443 0.7363 3119249 ChemDiv3_003965 CN/1C(=N)NC(=O)\C1=C\c2cccnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E06 compound treatment 0.111 0.249 0.33 13.583 13.7 2.0 1.5 1.5086018258427 0.496834224667043 1.6335 0.7825 1871115 ChemDiv3_003966 CC(C)(CO)NC(=O)c1sc2ccccc2c1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E07 compound treatment -0.053 0.0847 0.11 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1165 0.8224 3023960 ChemDiv3_003967 C(Sc1nnc-2c(OC(Nc3ccccc32)/C=C/c4ccco4)n1)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E08 compound treatment 0.083 0.221 0.3 -0.385 -0.297 -0.29 -0.333 -0.324398174157303 -0.132255220223104 -0.0722 -0.1667 3119250 ChemDiv3_003968 Cc1ccc(SCc2cc(O)nc(SCC(=O)n3c4ccccc4c5ccccc35)n2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E09 compound treatment -0.3 -0.162 -0.22 2.444 2.53 1.46 0.625 0.633601825842697 0.258315723349149 0.8668 0.5785 3023961 ChemDiv3_003969 CCSC1=N/C(=C\c2cccc(F)c2)/C(=O)S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E10 compound treatment 0.944 1.08 1.45 1.0 1.09 1.05 0.125 0.133601825842697 0.0544686755556971 1.4744 0.8238 1156555 ChemDiv3_003970 CC1CCN(CC1)C(=O)CNS(=O)(=O)c2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E11 compound treatment 0.25 0.388 0.52 0.25 0.338 0.33 0.429 0.437601825842697 0.178407680614116 0.5911 0.926 1664682 ChemDiv3_003971 Cc1n[nH]c(C)c1N2C(=O)c3cccc4c(N)ccc(C2=O)c34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E12 compound treatment 2.444 2.58 2.06 0.625 0.713 0.69 0.571 0.579601825842697 0.236300242187456 1.7216 0.7894 1473240 ChemDiv3_003972 O=C(N1CCN(Cc2cccnc2)CC1)c3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E13 compound treatment 0.667 0.805 1.08 4.6 4.69 1.7 0.719 0.727601825842697 0.296638968334318 1.7761 0.872 3119251 ChemDiv3_003973 CNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc4OCOc4c3)c5ccccc25 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E14 compound treatment 0.455 0.593 0.79 3.783 3.87 1.63 1.917 1.9256018258427 0.547508172266881 1.717 0.9052 1668191 ChemDiv3_003974 CCOc1ccc(CN(CCc2ccc3OCOc3c2)Cc4ccccc4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E15 compound treatment 0.0 0.138 0.18 0.333 0.421 0.41 3.2 3.2086018258427 0.645267867210868 0.7141 0.9096 1243341 ChemDiv3_003975 COc1ccc2cc(C3CC(=NN3C(=O)c4ccco4)c5ccc(OC)c(OC)c5)c(Cl)nc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E16 compound treatment 0.125 0.263 0.35 1.3 1.39 1.18 0.111 0.119601825842697 0.0487609582174805 0.9095 0.7408 3023962 ChemDiv3_003976 Fc1ccc(Nc2nc3ccccc3nc2Nc4ccc(F)cc4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E17 compound treatment 0.875 1.01 1.35 1.923 2.01 1.36 0.273 0.281601825842697 0.114807401702559 1.6303 0.8496 1173393 ChemDiv3_003977 CC(C)N(C(=O)Cn1c2ccccc2c3nc4ccccc4nc13)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E18 compound treatment 0.125 0.263 0.35 0.235 0.323 0.31 1.875 1.8836018258427 0.543007992127937 0.6967 0.97 3023963 ChemDiv3_003978 OC(C#CCN1CCOCC1)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E19 compound treatment -0.107 0.0307 0.04 -0.069 0.0188 0.02 1.0 1.0086018258427 0.411201009194237 0.2716 0.6567 3119252 ChemDiv3_003979 CCN(CC)C(=S)SC1=CCS(=O)(=O)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E20 compound treatment -0.417 -0.279 -0.37 -0.308 -0.22 -0.21 -0.4 -0.391398174157303 -0.159570724627427 -0.4308 -0.9393 1158512 ChemDiv3_003980 COc1ccc2c(c1)c(=O)oc3cc(OC(C)C)ccc32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E21 compound treatment 3.1 3.24 2.18 2.615 2.7 1.49 1.0 1.0086018258427 0.411201009194237 2.3579 0.8814 3119253 ChemDiv3_003981 CC12CS(=O)(=O)CC2SC(=S)N1Cc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E22 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.143 0.151601825842697 0.0618071692762614 0.2609 0.9216 1357925 ChemDiv3_003982 CN(C)C(=O)COc1cc(C)cc2oc(=O)c3CCCCc3c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E23 mock treatment -0.111 0.0267 0.04 -0.222 -0.134 -0.13 0.143 0.151601825842697 0.0618071692762614 -0.0187 -0.1263 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 E24 mock treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 0.1065 0.5785 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F01 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 3.364 3.3726018258427 0.654031651858849 0.4709 0.6927 3023964 ChemDiv3_003983 CN1C(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C(=C(C#N)C1=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F02 compound treatment 1.375 1.51 1.72 2.222 2.31 1.42 1.889 1.8976018258427 0.544521141274429 2.1241 0.9268 3119382 ChemDiv3_003984 O=C(NC1=NCCS1)c2cc3ccccc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F03 compound treatment 0.5 0.638 0.85 0.273 0.361 0.35 -0.083 -0.0743981741573033 -0.0303316963263787 0.6764 0.7338 1627858 ChemDiv3_003985 CN(C)c1ccc2nc3C(=O)c4ccccc4C(=O)c3nc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F04 compound treatment 0.0 0.138 0.18 2.875 2.96 1.53 0.929 0.937601825842697 0.382254728407567 1.2089 0.7625 3119383 ChemDiv3_003986 CC1=[N+]([O-])C(C)(C)[N+](=C1c2ccc(C)cc2)[O-] 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F05 compound treatment 0.571 0.709 0.95 -0.25 -0.162 -0.16 0.5 0.508601825842697 0.207353961400786 0.576 0.5863 3119384 ChemDiv3_003987 COC(=O)c1ccc(NC(=O)CC2Sc3ccc(cc3NC2=O)C(F)(F)F)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F06 compound treatment 0.833 0.971 1.3 -0.071 0.0168 0.02 0.455 0.463601825842697 0.189007727099375 0.8677 0.6617 3023965 ChemDiv3_003988 CC(C)Cc1c(O)nc(SCC(=O)NC(C)(C)C)[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F07 compound treatment 0.2 0.338 0.45 1.4 1.49 1.21 0.1 0.108601825842697 0.0442763231660246 0.9848 0.7621 3119385 ChemDiv3_003989 Cc1ccccc1OCC(=O)Nc2cccc(c2)c3nnc(o3)c4ccco4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F08 compound treatment 0.273 0.411 0.55 0.588 0.676 0.65 0.222 0.230601825842697 0.0940150028276267 0.7491 0.8717 3023966 ChemDiv3_003990 COC(=O)c1c(C)c(=O)[nH]c2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F09 compound treatment 0.0 0.138 0.18 -0.5 -0.412 -0.4 -0.3 -0.291398174157303 -0.118801315068737 -0.1927 -0.4234 1509397 ChemDiv3_003991 Fc1ccc(cc1)C(=O)Nc2ncnc3sc4CCCCCc4c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F10 compound treatment 0.375 0.513 0.69 0.222 0.31 0.3 -0.111 -0.102398174157303 -0.041747131002812 0.5448 0.7271 3023967 ChemDiv3_003992 FC(F)(F)C1(N=C(OC(=N1)c2ccccc2)N3CCCCC3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F11 compound treatment 0.1 0.238 0.32 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 0.1386 0.4297 1229183 ChemDiv3_003993 Cc1sc2nc3c4ccccc4c(NCCO)nn3c(=O)c2c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F12 compound treatment 0.308 0.446 0.6 0.111 0.199 0.19 0.2 0.208601825842697 0.0850457327247149 0.5042 0.798 1299234 ChemDiv3_003994 COC(=O)c1c(N)n(CCc2ccccc2)c3nc4ccccc4nc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F13 compound treatment 0.625 0.763 1.02 1.0 1.09 1.05 -0.111 -0.102398174157303 -0.041747131002812 1.1727 0.7996 1319064 ChemDiv3_003995 Cc1ccc(Oc2nnc(c3cccs3)c4ccccc24)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F14 compound treatment 0.286 0.424 0.57 0.222 0.31 0.3 0.0 0.00860182584269665 0.00350691360733426 0.5022 0.7836 3119386 ChemDiv3_003996 Cc1cccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F15 compound treatment 0.0 0.138 0.18 -0.055 0.0328 0.03 -0.333 -0.324398174157303 -0.132255220223104 0.0483 0.2109 3023968 ChemDiv3_003997 Cn1nc(CC(=O)Nc2nc(cs2)c3ccccc3)c4ccccc4c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F16 compound treatment 0.0 0.138 0.18 0.3 0.388 0.38 0.778 0.786601825842697 0.320692919973945 0.5082 0.9644 3119387 ChemDiv3_003998 COc1ccc(/N=C/c2c(O)ccc3oc4CCCCc4c23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F17 compound treatment 0.0 0.138 0.18 -0.182 -0.0942 -0.09 -0.111 -0.102398174157303 -0.041747131002812 0.0295 0.1408 1229320 ChemDiv3_003999 CCOC(=O)CN1C(=O)C2(C(=C(N)OC3=C2C(=O)CC(C)(C)C3)C(=O)OCC)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F18 compound treatment 1.286 1.42 1.67 1.1 1.19 1.1 0.667 0.675601825842697 0.275438875363799 1.7595 0.8706 1796400 ChemDiv3_004000 COc1ccc(CCn2cnc3sc4CCCCc4c3c2=N)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F19 compound treatment -0.1 0.0377 0.05 -0.111 -0.0232 -0.02 1.556 1.5646018258427 0.504506474569214 0.3074 0.6057 1598055 ChemDiv3_004001 Cc1cc(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c(C)n1Cc5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F20 compound treatment 0.333 0.471 0.63 0.5 0.588 0.57 0.0 0.00860182584269665 0.00350691360733426 0.6939 0.8179 3024019 ChemDiv3_004002 CC(=O)N1C(=N)S/C(=C/c2cc3ccc(C)cc3nc2O)/C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F21 compound treatment -0.364 -0.226 -0.3 -0.545 -0.457 -0.44 0.0 0.00860182584269665 0.00350691360733426 -0.4282 -0.7986 1409929 ChemDiv3_004003 Cn1nc(C(=O)O)c2ccccc2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F22 compound treatment 0.889 1.03 1.37 0.667 0.755 0.73 0.5 0.508601825842697 0.207353961400786 1.3341 0.8504 1387840 ChemDiv3_004004 CCOC(=O)Cc1c(C)nc(Cc2ccc(OC(C)C)cc2)nc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F23 mock treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.364 0.372601825842697 0.151907564400967 0.181 0.7552 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 F24 mock treatment 0.1 0.238 0.32 0.1 0.188 0.18 -0.231 -0.222398174157303 -0.0906704224732404 0.2361 0.626 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G01 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.0878 -0.4544 3119388 ChemDiv3_004005 COC(=O)C1=CN(C=C(C1c2ccccc2)C(=O)OC)C3CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G02 compound treatment -0.333 -0.195 -0.26 0.125 0.213 0.21 -0.375 -0.366398174157303 -0.149378372237754 -0.118 -0.3236 3024021 ChemDiv3_004006 Cc1cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c(C)n1c3ccccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G03 compound treatment -0.111 0.0267 0.04 -0.167 -0.0792 -0.08 -0.182 -0.173398174157303 -0.0706934117894821 -0.0645 -0.585 3119389 ChemDiv3_004007 c1ccc2sc(nc2c1)c3cccc(n3)c4nc5ccccc5s4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G04 compound treatment 3.375 3.51 2.23 3.364 3.45 1.59 1.6 1.6086018258427 0.510323922271741 2.499 0.8975 3119390 ChemDiv3_004008 COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC)cc3)o2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G05 compound treatment 1.8 1.94 1.88 2.636 2.72 1.49 1.7 1.7086018258427 0.522904722455046 2.2476 0.9155 3024022 ChemDiv3_004009 COc1ccc(/C=C/C=N/n2c(SC)nnc2c3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G06 compound treatment -0.4 -0.262 -0.35 -0.6 -0.512 -0.5 -0.25 -0.241398174157303 -0.0984166102893915 -0.5456 -0.8867 1871125 ChemDiv3_004010 Cc1c(C)c2ccccc2n1C(=O)CSc3nc4ccccc4s3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G07 compound treatment 2.571 2.71 2.08 0.333 0.421 0.41 0.111 0.119601825842697 0.0487609582174805 1.4663 0.6905 1673764 ChemDiv3_004011 CC(=O)N1C(Oc2nc(SCC=C)nnc2-c3ccccc13)c4ccc(o4)c5ccc(F)cc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G08 compound treatment 3.0 3.14 2.17 1.514 1.6 1.25 0.8 0.808601825842697 0.329662190076857 2.161 0.857 3119391 ChemDiv3_004012 COc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccccc3)S2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G09 compound treatment 6.7 6.84 2.54 1.6 1.69 1.27 1.0 1.0086018258427 0.411201009194237 2.4357 0.8497 1613829 ChemDiv3_004013 CCSc1nnc(c(O)n1)c2ccccc2NC(=O)CC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G10 compound treatment 1.647 1.78 1.82 2.125 2.21 1.4 0.462 0.470601825842697 0.191861585768484 1.9725 0.8547 1558726 ChemDiv3_004014 CC(C)(C)NC(=O)N1c2ccccc2Sc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G11 compound treatment 3.941 4.08 2.31 2.105 2.19 1.4 1.0 1.0086018258427 0.411201009194237 2.3739 0.8709 3119392 ChemDiv3_004015 Cc1nn(C)c(C)c1NC(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G12 compound treatment 18.385 18.5 2.85 -0.562 -0.474 -0.46 1.692 1.7006018258427 0.52192941835459 1.6828 0.5733 1465103 ChemDiv3_004016 CCc1ccc(CN2CCN(Cc3cccc(OC)c3)CC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G13 compound treatment 0.444 0.582 0.78 1.4 1.49 1.21 1.0 1.0086018258427 0.411201009194237 1.3849 0.9258 3119393 ChemDiv3_004017 CCNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc(F)cc3)c4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G14 compound treatment 0.333 0.471 0.63 -0.1 -0.0122 -0.01 0.154 0.162601825842697 0.0662918043277173 0.3947 0.6238 1303056 ChemDiv3_004018 CC(C)(C)NC1=C(N(CC(=O)c2ccccc2)S(=O)(=O)c3ccccc13)C(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G15 compound treatment 0.0 0.138 0.18 0.182 0.27 0.26 -0.182 -0.173398174157303 -0.0706934117894821 0.2163 0.6608 1692964 ChemDiv3_004019 CCC(=O)N1N=C(CC1c2cc3cc(OC)ccc3nc2Cl)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G16 compound treatment -0.1 0.0377 0.05 -0.364 -0.276 -0.27 -0.091 -0.0823981741573033 -0.0335932490910739 -0.1447 -0.5277 1699942 ChemDiv3_004020 Brc1ccc(cc1)C2NC(=O)c3ccccc3O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G17 compound treatment 0.222 0.36 0.48 0.182 0.27 0.26 0.222 0.230601825842697 0.0940150028276267 0.4827 0.8694 3024023 ChemDiv3_004021 CC(=O)OC1CCS(=O)(=O)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G18 compound treatment 0.167 0.305 0.41 0.077 0.165 0.16 -0.111 -0.102398174157303 -0.041747131002812 0.3032 0.69 3119394 ChemDiv3_004022 CCCc1n[nH]c2OC(=C(C#N)C(CCc3ccccc3)c12)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G19 compound treatment 0.0 0.138 0.18 -0.538 -0.45 -0.44 -0.167 -0.158398174157303 -0.0645780003556786 -0.1827 -0.3825 3024024 ChemDiv3_004023 CC1(CCS(=O)(=O)C1)NC(=S)NCC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G20 compound treatment 2.444 2.58 2.06 1.045 1.13 1.07 0.75 0.758601825842697 0.309277485297512 1.9851 0.8486 1713974 ChemDiv3_004024 Oc1cc(OCC(=O)c2ccccc2)cc3oc(cc(=O)c13)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G21 compound treatment 7.462 7.6 2.58 2.273 2.36 1.43 1.625 1.6336018258427 0.513550442571641 2.6091 0.8724 1338699 ChemDiv3_004025 CCCCN(C1CCS(=O)(=O)C1)C(=O)Nc2cccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G22 compound treatment -0.533 -0.395 -0.53 -0.4 -0.312 -0.3 2.7 2.7086018258427 0.614371425156746 -0.1249 -0.1444 1306939 ChemDiv3_004026 Cc1c(OC(=O)c2ccco2)ccc3c4CCCc4c(=O)oc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G23 mock treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.2277 0.6262 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 G24 mock treatment 5.275 5.41 2.44 -0.154 -0.0662 -0.06 0.367 0.375601825842697 0.153130646687728 1.459 0.5971 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H01 compound treatment 1.111 1.25 1.58 0.889 0.977 0.95 1.417 1.4256018258427 0.484870175937838 1.7411 0.9124 3119395 ChemDiv3_004027 CC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)/C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H02 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.2373 0.8196 3024025 ChemDiv3_004028 Cc1c(c2ccco2)[n+]([O-])c(c(C)[n+]1[O-])c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H03 compound treatment 0.8 0.938 1.25 -0.222 -0.134 -0.13 0.467 0.475601825842697 0.193900056246418 0.7606 0.5966 3119396 ChemDiv3_004029 C/C(=N\O)/CCc1oc2ccccc2c1c3ccc(C)o3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H04 compound treatment 6.364 6.5 2.52 3.385 3.47 1.59 4.833 4.8416018258427 0.71287592607773 2.7832 0.9092 3024026 ChemDiv3_004030 CC1N(O)C(C)(C)[N+](=C1c2ccccc2)[O-] 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H05 compound treatment 3.167 3.3 2.2 2.214 2.3 1.42 0.909 0.917601825842697 0.374100846495829 2.3019 0.872 3024027 ChemDiv3_004031 CC(=O)N/C(=C\c1cccs1)/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H06 compound treatment 2.8 2.94 2.13 2.385 2.47 1.45 0.125 0.133601825842697 0.0544686755556971 2.0982 0.8142 3119397 ChemDiv3_004032 CCSc1nc(O)c(C(C)CC)c(=O)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H07 compound treatment 12.154 12.3 2.74 5.667 5.75 1.77 1.125 1.1336018258427 0.43606180569142 2.8565 0.8678 1130593 ChemDiv3_004033 O=C(Cc1ccccc1)Nc2cccc(c2)S(=O)(=O)c3cccc(NC(=O)Cc4ccccc4)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H08 compound treatment 6.2 6.34 2.51 1.733 1.82 1.31 1.357 1.3656018258427 0.4757449945358 2.4763 0.8641 3024028 ChemDiv3_004034 CCOC(=O)c1nn(c(C#N)c1NC(=O)c2nn(CC)cc2Br)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H09 compound treatment 8.786 8.92 2.63 6.077 6.16 1.79 4.25 4.2586018258427 0.69295731195508 2.9572 0.9065 1423488 ChemDiv3_004035 COc1cc2c(cc1NP(=O)(C)Oc3ccccc3)oc4ccccc42 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H10 compound treatment 0.0 0.138 0.18 -0.214 -0.126 -0.12 -0.211 -0.202398174157303 -0.0825165405615023 -0.0119 -0.0505 3024029 ChemDiv3_004036 COc1ccc(Cl)cc1NC2=NCC(C)S2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H11 compound treatment -0.105 0.0327 0.04 -0.286 -0.198 -0.19 -0.111 -0.102398174157303 -0.041747131002812 -0.1097 -0.5451 1247540 ChemDiv3_004037 CC1CCN(CC1)c2nn3c(=O)c4c(C)c(C)sc4nc3c5ccccc25 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H12 compound treatment 4.143 4.28 2.33 1.929 2.02 1.36 0.17 0.178601825842697 0.0728149098571078 2.1699 0.8048 1685422 ChemDiv3_004038 CCOC(=O)c1c(N)n(C2CCCCC2)c3nc4ccccc4nc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H13 compound treatment 7.833 7.97 2.59 2.182 2.27 1.41 6.615 6.6236018258427 0.757104319724624 2.7497 0.9019 1241398 ChemDiv3_004039 C1CCCN(CC1)c2nnc(c3cccs3)c4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H14 compound treatment 0.4 0.538 0.72 -0.045 0.0428 0.04 -0.1 -0.0913981741573034 -0.037262495951356 0.4174 0.579 3119548 ChemDiv3_004040 CCc1ccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H15 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 0.091 0.0996018258426967 0.0406070763057424 0.067 0.308 3024030 ChemDiv3_004041 O=C(Oc1ccc(cc1)N(Cc2cccs2)C3=NS(=O)(=O)c4ccccc34)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H16 compound treatment -0.6 -0.462 -0.62 0.111 0.199 0.19 -0.364 -0.355398174157303 -0.144893737186298 -0.3293 -0.4964 3119549 ChemDiv3_004042 Oc1ccc2oc3CCCCc3c2c1/C=N/N4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H17 compound treatment 4.5 4.64 2.37 2.231 2.32 1.42 0.889 0.897601825842697 0.365946964584091 2.3984 0.8611 1705908 ChemDiv3_004043 CCOC(=O)CN1C(=O)C2(C(=C(N)Oc3[nH]nc(C)c32)C#N)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H18 compound treatment 2.917 3.05 2.15 2.929 3.02 1.54 0.4 0.408601825842697 0.166584551842096 2.225 0.84 3024031 ChemDiv3_004044 COc1ccc(CCn2cnc3oc(c(c4ccccc4)c3c2=N)c5ccccc5)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H19 compound treatment 6.615 6.75 2.53 1.833 1.92 1.33 0.375 0.383601825842697 0.156392199452423 2.3214 0.8103 3119550 ChemDiv3_004045 Cc1nc(SC2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)c4c5CCCCc5sc4n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H20 compound treatment 26.917 27.1 2.94 16.1 16.2 2.03 2.818 2.8266018258427 0.622306463698788 3.232 0.8904 3442340 ChemDiv3_004046 CC(C)CC(Nc1ncnc2sc3CCCc3c12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H21 compound treatment 1.286 1.42 1.67 -0.049 0.0388 0.04 2.5 2.5086018258427 0.599843532031696 1.3348 0.7503 3024084 ChemDiv3_004047 COC(=O)/C=c/1\sc2ncnn2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H22 compound treatment 0.545 0.683 0.91 8.4 8.49 1.89 4.5 4.5086018258427 0.701944952424573 2.0211 0.9146 1470170 ChemDiv3_004048 Nc1cc(=O)nc(SCC(=O)NCc2ccccc2)n1c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H23 mock treatment 0.158 0.296 0.4 -0.071 0.0168 0.02 0.222 0.230601825842697 0.0940150028276267 0.2919 0.7179 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 H24 mock treatment -0.667 -0.529 -0.71 -0.071 0.0168 0.02 -0.396 -0.387398174157303 -0.157939948245079 -0.4903 -0.6761 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I01 compound treatment 0.429 0.567 0.76 -1.0 -0.912 -0.88 -0.105 -0.0963981741573033 -0.0393009664292906 -0.0953 -0.0818 3024085 ChemDiv3_004049 Cc1[n+](CC=C)n(C)c2cc(Cl)c(Cl)cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I02 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.444 -0.435398174157303 -0.177509264833251 -0.0328 -0.1639 3119551 ChemDiv3_004050 COCCn1c(C)cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I03 compound treatment 0.704 0.842 1.13 0.417 0.505 0.49 0.222 0.230601825842697 0.0940150028276267 0.9861 0.8015 1185967 ChemDiv3_004051 CCSc1nnc-2c(OC(Nc3ccccc32)c4cc5OCOc5cc4Cl)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I04 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 3119552 ChemDiv3_004052 COc1ccc(Cl)c(NC2=NC(=O)/C(=C\c3cccnc3)/S2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I05 compound treatment 0.0 0.138 0.18 0.455 0.543 0.53 -0.222 -0.213398174157303 -0.0870011756129582 0.3595 0.6378 1528287 ChemDiv3_004053 CSc1nnc-2c(OC(C)N(C(=O)C)c3ccccc32)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I06 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.3061 0.82 1788578 ChemDiv3_004054 O=C(CSc1nnc(o1)c2ccccc2)N3c4ccccc4CCc5ccccc35 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I07 compound treatment 2.222 2.36 2.0 3.2 3.29 1.57 1.444 1.4526018258427 0.488843186618598 2.3444 0.905 3024086 ChemDiv3_004055 COC(=O)C1=C(C)NC(=S)NC1c2cc3OCOc3cc2Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I08 compound treatment -0.364 -0.226 -0.3 -0.471 -0.383 -0.37 3.0 3.0086018258427 0.633728996168941 -0.023 -0.0289 3119553 ChemDiv3_004056 FC(F)(F)c1cccc(c1)n2c(=O)oc3ccc(Cl)cc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I09 compound treatment 0.778 0.916 1.22 2.25 2.34 1.42 1.364 1.3726018258427 0.476831340946549 1.8044 0.9312 3119554 ChemDiv3_004057 CCc1ccc2NC(=O)/C(=C/3\S\C(=N/c4cccc(Cl)c4C)\NC3=O)/c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I10 compound treatment 1.375 1.51 1.72 0.6 0.688 0.67 0.5 0.508601825842697 0.207353961400786 1.4946 0.8071 1437793 ChemDiv3_004058 O=C(NCCc1ccccc1)N2c3ccccc3Sc4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I11 compound treatment 1.571 1.71 1.8 -0.25 -0.162 -0.16 -0.222 -0.213398174157303 -0.0870011756129582 0.8963 0.4965 3119555 ChemDiv3_004059 COC(=O)c1cc2c(C)nn(c3ccccc3)c2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I12 compound treatment 1.2 1.34 1.63 0.455 0.543 0.53 0.444 0.452601825842697 0.184523092047919 1.3523 0.7841 1679546 ChemDiv3_004060 CCc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I13 compound treatment 0.462 0.6 0.8 2.625 2.71 1.49 1.379 1.3876018258427 0.479139589623047 1.5998 0.9097 3119556 ChemDiv3_004061 CCNS(=O)(=O)c1cc(ccc1C)c2nnc(OC)c3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I14 compound treatment 0.111 0.249 0.33 0.467 0.555 0.54 0.222 0.230601825842697 0.0940150028276267 0.5564 0.8711 3024087 ChemDiv3_004062 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I15 compound treatment 0.615 0.753 1.01 1.5 1.59 1.24 0.444 0.452601825842697 0.184523092047919 1.4045 0.8729 1737307 ChemDiv3_004063 O=C(N1N=C(CC1c2ccc3nccnc3c2)c4ccccc4)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I16 compound treatment 0.125 0.263 0.35 3.111 3.2 1.56 1.333 1.3416018258427 0.471975266675781 1.3755 0.8253 3024088 ChemDiv3_004064 NC(=N)SCC1CN=C(S1)N2CCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I17 compound treatment 0.0 0.138 0.18 -0.133 -0.0452 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.0536 0.2749 1449842 ChemDiv3_004065 CNC(=S)NC1CCS(=O)(=O)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I18 compound treatment 0.25 0.388 0.52 0.455 0.543 0.53 1.0 1.0086018258427 0.411201009194237 0.8401 0.9942 3119557 ChemDiv3_004066 CCCOc1ccc(cc1OCC)C2C3=C(CCCC3=O)OC4=C2C(=O)CCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I19 compound treatment 0.0 0.138 0.18 -0.182 -0.0942 -0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.0321 0.1538 3024089 ChemDiv3_004067 CCCC(NC1CCS(=O)(=O)C1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I20 compound treatment 1.75 1.89 1.86 1.846 1.93 1.34 1.889 1.8976018258427 0.544521141274429 2.1609 0.9174 1874878 ChemDiv3_004068 COc1ccc2c(c1)c(=O)oc3c(C)c(OC(C(=O)O)c4ccccc4)ccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I21 compound treatment 0.0 0.138 0.18 -0.071 0.0168 0.02 0.25 0.258601825842697 0.10543043750406 0.1765 0.8299 1557945 ChemDiv3_004069 CCc1ccccc1NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc3ccccc3CC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I22 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 3024090 ChemDiv3_004070 Cc1cc(OC(=O)c2cccs2)c3c4CCCc4c(=O)oc3c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I23 mock treatment -0.2 -0.0623 -0.08 0.222 0.31 0.3 0.143 0.151601825842697 0.0618071692762614 0.1608 0.5066 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 I24 mock treatment -0.111 0.0267 0.04 0.25 0.338 0.33 3.714 3.7226018258427 0.670932466010164 0.5968 0.7987 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J01 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 0.636 0.644601825842697 0.262800358400605 0.4312 0.9817 3024091 ChemDiv3_004071 CC(C)N1C(=O)S/C(=C/c2cc(C)n(c2C)c3ccncc3)/C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J02 compound treatment 0.0 0.138 0.18 0.625 0.713 0.69 0.0 0.00860182584269665 0.00350691360733426 0.5068 0.7094 3119558 ChemDiv3_004072 CC(=O)OC1CCC(OC(=O)C)c2c1[n+]([O-])c(C)c(C)[n+]2[O-] 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J03 compound treatment 1.0 1.14 1.52 0.667 0.755 0.73 1.0 1.0086018258427 0.411201009194237 1.5374 0.8853 3024092 ChemDiv3_004073 S=c1cc(oc(c1)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J04 compound treatment 0.714 0.852 1.14 5.357 5.44 1.75 0.6 0.608601825842697 0.248123370959476 1.8136 0.861 3119559 ChemDiv3_004074 Cc1c(c2ccccc2)[n+]([O-])c(c(C)[n+]1[O-])c3ccc(Br)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J05 compound treatment 1.286 1.42 1.67 0.1 0.188 0.18 1.444 1.4526018258427 0.488843186618598 1.354 0.772 1128591 ChemDiv3_004075 COc1ccc(CC(=O)Nc2cccc(c2)c3nc4cc5ccccc5cc4[nH]3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J06 compound treatment 1.5 1.64 1.77 0.333 0.421 0.41 0.111 0.119601825842697 0.0487609582174805 1.2844 0.7075 1255030 ChemDiv3_004076 COc1ccc(cc1OC)C2C(c3cc(OC)c(OC)cc3C2=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J07 compound treatment 0.333 0.471 0.63 0.444 0.532 0.51 0.1 0.108601825842697 0.0442763231660246 0.6861 0.8426 3119560 ChemDiv3_004077 O=C(Nc1cccc(c1)c2nc3ccccc3c(=O)o2)C4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J08 compound treatment 0.0 0.138 0.18 -0.095 -0.00717 -0.01 -0.1 -0.0913981741573034 -0.037262495951356 0.0807 0.4297 3024093 ChemDiv3_004078 CCOC(=O)c1nn(c(C(=O)OCC)c1NC(=O)C2CCCCC2)c3ccc(OC)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J09 compound treatment 3.6 3.74 2.26 -0.583 -0.495 -0.48 -0.25 -0.241398174157303 -0.0984166102893915 0.9716 0.42 1215988 ChemDiv3_004079 OC(=O)c1c2CC(CCc2nc3ccccc13)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J10 compound treatment 1.0 1.14 1.52 0.125 0.213 0.21 2.875 2.8836018258427 0.625985822717501 1.3584 0.8196 3119561 ChemDiv3_004080 CC1CN=C(S1)N(C(=O)Nc2ccccc2)c3cccc(c3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J11 compound treatment -0.182 -0.0443 -0.06 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 -0.1692 -0.6916 1549011 ChemDiv3_004081 Cc1ccc(cc1)c2nn3c(=O)c4ccccc4nc3c5ccccc25 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J12 compound treatment 1.091 1.23 1.57 0.889 0.977 0.95 0.333 0.341601825842697 0.139269047437773 1.5351 0.8337 1317257 ChemDiv3_004082 CCc1ccc(cc1)n2c(N)c(C(=O)OC)c3nc4ccccc4nc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J13 compound treatment 0.125 0.263 0.35 0.75 0.838 0.81 0.0 0.00860182584269665 0.00350691360733426 0.6731 0.7615 3024094 ChemDiv3_004083 O=C(CSc1ncnc2sc(cc12)c3ccccc3)c4ccc5OCCOc5c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J14 compound treatment 0.4 0.538 0.72 0.125 0.213 0.21 -0.1 -0.0913981741573034 -0.037262495951356 0.5124 0.6845 3119562 ChemDiv3_004084 FC(F)(F)c1cccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J15 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 0.4703 0.6797 1305983 ChemDiv3_004085 CCCN1CC=C2C(C1)C3(C(=O)Nc4ccccc43)C(C#N)(C#N)C(=C2C#N)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J16 compound treatment -0.143 -0.00531 -0.01 -0.1 -0.0122 -0.01 0.1 0.108601825842697 0.0442763231660246 0.0147 0.3162 1458619 ChemDiv3_004086 CC(C)(C)c1nc2scc(c3ccccc3)c2c(=O)o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J17 compound treatment 1.714 1.85 1.85 0.0 0.0878 0.09 0.556 0.564601825842697 0.230184830753652 1.2495 0.6699 1274153 ChemDiv3_004087 CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C41C(=O)N(CC(=O)OC)c5ccccc54 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J18 compound treatment 1.333 1.47 1.7 7.857 7.94 1.87 1.0 1.0086018258427 0.411201009194237 2.2955 0.8978 1393431 ChemDiv3_004088 CCn1c(=O)c2c(-c3ccccc3CC42CCCCC4)n5c(SCC(=O)N)nnc15 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J19 compound treatment 1.1 1.24 1.58 0.308 0.396 0.38 0.917 0.925601825842697 0.377362399260524 1.3507 0.8098 3119696 ChemDiv3_004089 CCN(CC)C(=O)O[n+]1cccc(CC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J20 compound treatment 0.3 0.438 0.59 0.3 0.388 0.38 0.222 0.230601825842697 0.0940150028276267 0.6089 0.8679 3119697 ChemDiv3_004090 C=CCN1C(=C(OC(=O)c2ccccc2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J21 compound treatment 1.294 1.43 1.68 -0.308 -0.22 -0.21 1.111 1.1196018258427 0.433412246022565 1.0961 0.6276 1423420 ChemDiv3_004091 Cc1cc(C)n(n1)c2nnc(C)n2NC(=S)NCC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J22 compound treatment 3.0 3.14 2.17 0.75 0.838 0.81 1.75 1.7586018258427 0.528884010387134 2.0249 0.8531 3119698 ChemDiv3_004092 COC(=O)/C=C/1\N(C(=NC1=O)Nc2nc(C)cc(C)n2)c3cccc(C)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J23 mock treatment -0.091 0.0467 0.06 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0872 0.8258 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 J24 mock treatment -0.2 -0.0623 -0.08 -0.125 -0.0372 -0.04 -0.231 -0.222398174157303 -0.0906704224732404 -0.1212 -0.945 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K01 compound treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 0.75 0.758601825842697 0.309277485297512 0.1626 0.4782 3023297 ChemDiv3_004093 Oc1cc(C2C(=O)c3ccccc3C2=O)c4ccc5ccccc5c4n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K02 compound treatment -0.083 0.0547 0.07 -0.111 -0.0232 -0.02 -0.222 -0.213398174157303 -0.0870011756129582 -0.021 -0.1811 3119699 ChemDiv3_004094 COCCn1c(C)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K03 compound treatment 0.25 0.388 0.52 0.727 0.815 0.79 0.444 0.452601825842697 0.184523092047919 0.8613 0.8954 1169810 ChemDiv3_004095 CSc1nnc-2c(OC(Nc3ccccc32)c4ccccc4)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K04 compound treatment -0.6 -0.462 -0.62 -0.333 -0.245 -0.24 0.6 0.608601825842697 0.248123370959476 -0.3506 -0.4959 3119700 ChemDiv3_004096 OC(=O)c1ccc(cc1)c2ccc(/C=C\3/SC(=NC3=O)Nc4cccc(c4)C(=O)O)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K05 compound treatment 1.625 1.76 1.82 2.2 2.29 1.41 1.417 1.4256018258427 0.484870175937838 2.1457 0.9118 3119701 ChemDiv3_004097 CC/1=NN(C(=O)\C1=C/Nc2cc(C)ccn2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K06 compound treatment 4.3 4.44 2.35 4.538 4.63 1.7 2.0 2.0086018258427 0.556067194301071 2.6569 0.9006 1871177 ChemDiv3_004098 COc1ccc(Nc2nc(N)nc(CN3CCCCC3)n2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K07 compound treatment 0.1 0.238 0.32 0.167 0.255 0.25 -0.054 -0.0453981741573034 -0.0185085675543585 0.3152 0.7827 3119702 ChemDiv3_004099 CN/1C(=N)NC(=O)\C1=C\c2ccc(C)s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K08 compound treatment -0.222 -0.0843 -0.11 -0.316 -0.228 -0.22 -0.385 -0.376398174157303 -0.153455313193623 -0.2812 -0.9642 3023298 ChemDiv3_004100 COc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K09 compound treatment 10.273 10.4 2.69 3.692 3.78 1.63 3.6 3.6086018258427 0.665675103412519 2.8739 0.8953 3119703 ChemDiv3_004101 CCOc1cc(/C=C/2\C(=O)Nc3ccc(Br)cc23)ccc1OCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K10 compound treatment 1.524 1.66 1.78 -0.143 -0.0552 -0.05 0.727 0.735601825842697 0.299900521099013 1.1689 0.6479 1400389 ChemDiv3_004102 CCOC(=O)C1CCN(CC1)C(=O)N2c3ccccc3Sc4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K11 compound treatment 4.667 4.8 2.38 3.476 3.56 1.6 1.333 1.3416018258427 0.471975266675781 2.5741 0.8842 1679244 ChemDiv3_004103 Cc1ccc(Nc2nc(C)cc(C)c2C(=O)N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K12 compound treatment 9.952 10.1 2.68 -0.476 -0.388 -0.38 1.444 1.4526018258427 0.488843186618598 1.6106 0.5864 1721188 ChemDiv3_004104 CCCS(=O)(=O)N1CCN(CC1)C2CCN(CC2)C(=O)OCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K13 compound treatment 0.667 0.805 1.08 1.3 1.39 1.18 1.364 1.3726018258427 0.476831340946549 1.575 0.947 1612458 ChemDiv3_004105 CCn1c2ccccc2c3cc(NS(=O)(=O)c4ccccc4)ccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K14 compound treatment 1.25 1.39 1.66 0.111 0.199 0.19 -0.111 -0.102398174157303 -0.041747131002812 1.0438 0.6255 1300482 ChemDiv3_004106 CN1C(=C(N2CCOCC2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K15 compound treatment 2.1 2.24 1.97 -0.364 -0.276 -0.27 0.0 0.00860182584269665 0.00350691360733426 0.9843 0.4954 3023329 ChemDiv3_004107 COc1ccc(cc1)C2=NN(C(C2)c3ccccc3OC)S(=O)(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K16 compound treatment 0.727 0.865 1.16 -0.125 -0.0372 -0.04 1.0 1.0086018258427 0.411201009194237 0.884 0.7202 3119704 ChemDiv3_004108 NC1(N)OC(CN2C(=O)c3ccccc3C2=O)CS1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K17 compound treatment 4.125 4.26 2.33 2.8 2.89 1.52 2.444 2.4526018258427 0.595507660110738 2.563 0.9022 1697884 ChemDiv3_004109 CCOC(=O)NC1CS(=O)(=O)C=C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K18 compound treatment 2.667 2.8 2.1 0.643 0.731 0.71 0.5 0.508601825842697 0.207353961400786 1.7428 0.7818 3119705 ChemDiv3_004110 CCN1C2=C(C(C3=C1CC(C)(C)CC3=O)c4ccc(OC)cc4)C(=O)CC(C)(C)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K19 compound treatment -0.3 -0.162 -0.22 -0.364 -0.276 -0.27 0.0 0.00860182584269665 0.00350691360733426 -0.2776 -0.8062 1179086 ChemDiv3_004111 O=S1(=O)CCC(C1)NC(=S)N2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K20 compound treatment 4.857 4.99 2.4 5.438 5.53 1.76 0.231 0.239601825842697 0.0976842496879089 2.459 0.8254 3119706 ChemDiv3_004112 CCCN1Cc2cccc(C(=O)N)c2C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K21 compound treatment 6.875 7.01 2.55 2.333 2.42 1.44 0.889 0.897601825842697 0.365946964584091 2.5125 0.8524 1541504 ChemDiv3_004113 CC(C)NC(=S)SC1CS(=O)(=O)C=C1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K22 compound treatment 3.059 3.2 2.18 0.846 0.934 0.9 0.0 0.00860182584269665 0.00350691360733426 1.7811 0.7555 1280043 ChemDiv3_004114 Cc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K23 mock treatment -0.163 -0.0253 -0.03 0.081 0.169 0.16 -0.1 -0.0913981741573034 -0.037262495951356 0.0533 0.3118 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 K24 mock treatment 0.138 0.276 0.37 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.2378 0.6249 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L01 compound treatment -0.4 -0.262 -0.35 -0.1 -0.0122 -0.01 0.8 0.808601825842697 0.329662190076857 -0.0189 -0.0393 3119707 ChemDiv3_004115 COCCN1C(=O)N(C(=O)/C(=C\c2cn(CC(=O)OC)c3ccccc23)/C1=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L02 compound treatment 0.111 0.249 0.33 -0.25 -0.162 -0.16 -0.1 -0.0913981741573034 -0.037262495951356 0.0798 0.2158 3023337 ChemDiv3_004116 CC1=[N+]([O-])C(C)(C)C(=[N+]1[O-])c2ccc(C)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L03 compound treatment 1.167 1.3 1.61 0.0 0.0878 0.09 1.7 1.7086018258427 0.522904722455046 1.2834 0.7551 3119708 ChemDiv3_004117 CCOc1ccc(cc1c2nc(=O)c3n(C)nc(c3[nH]2)C(C)(C)C)S(=O)(=O)NCc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L04 compound treatment 5.875 6.01 2.48 2.8 2.89 1.52 4.0 4.0086018258427 0.683195872886673 2.7039 0.9046 3023341 ChemDiv3_004118 [O-][n+]1cc(c2ccccc2)[n+]([O-])c3CCCCc31 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L05 compound treatment 1.5 1.64 1.77 1.2 1.29 1.14 0.375 0.383601825842697 0.156392199452423 1.7684 0.8386 3023342 ChemDiv3_004119 CC(C)C(=O)Nc1cccc(c1)c2nc3ccccc3c(=O)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L06 compound treatment 1.467 1.6 1.75 0.389 0.477 0.46 0.615 0.623601825842697 0.25423878239328 1.4265 0.7785 3119709 ChemDiv3_004120 CCc1ccc(OCCCn2cc(/C=C\3/C(=N)N4C=CSC4=NC3=O)c5ccccc25)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L07 compound treatment 1.3 1.44 1.68 2.091 2.18 1.39 0.444 0.452601825842697 0.184523092047919 1.881 0.8587 3023344 ChemDiv3_004121 CCSc1ncnc2c3cc4COC(C)(C)Cc4nc3sc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L08 compound treatment 22.714 22.9 2.9 6.467 6.55 1.81 1.8 1.8086018258427 0.534670078533928 3.0313 0.8751 1713113 ChemDiv3_004122 O=S1(=O)C=C(SCCN2CCOCC2)c3ccccc31 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L09 compound treatment -0.585 -0.447 -0.6 -0.227 -0.139 -0.13 -0.235 -0.226398174157303 -0.092301198855588 -0.4763 -0.7684 3023346 ChemDiv3_004123 CN(C)c1oc(nc1C#N)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L10 compound treatment 1.815 1.95 1.88 2.758 2.85 1.51 1.471 1.4796018258427 0.492737120240507 2.2439 0.9107 3119710 ChemDiv3_004124 CCC1(COC(NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(F)(F)F)COC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L11 compound treatment -0.444 -0.306 -0.41 -0.333 -0.245 -0.24 -0.2 -0.191398174157303 -0.0780319055100464 -0.4185 -0.8725 1380020 ChemDiv3_004125 CCC1CCc2c(C1)sc3ncnc(N4CCOCC4)c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L12 compound treatment 3.269 3.41 2.21 3.5 3.59 1.61 0.625 0.633601825842697 0.258315723349149 2.3528 0.8571 1709855 ChemDiv3_004126 CCOc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2Nc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L13 compound treatment 0.2 0.338 0.45 0.6 0.688 0.67 0.2 0.208601825842697 0.0850457327247149 0.6942 0.8581 1688543 ChemDiv3_004127 Cc1cc(C)c(C)c(c1C)S(=O)(=O)N2CCN(CC2)c3ncnc4sc5CCCCc5c34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L14 compound treatment 0.3 0.438 0.59 0.556 0.644 0.62 1.3 1.3086018258427 0.466674782904268 0.9672 0.9929 1554741 ChemDiv3_004128 COc1ccc2n(CCc3ccc(OC)c(OC)c3)c(C)c(C(=O)O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L15 compound treatment 0.2 0.338 0.45 -0.25 -0.162 -0.16 2.778 2.7866018258427 0.619665850334557 0.5277 0.6744 1579821 ChemDiv3_004129 COC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3ccccc32)C(=C(N)O1)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L16 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 2.3 2.3086018258427 0.583758098432895 0.6853 0.8728 3119711 ChemDiv3_004130 O/N=C/c1c(O)c(Br)cc2oc3CCCCc3c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L17 compound treatment 0.2 0.338 0.45 4.615 4.7 1.71 0.222 0.230601825842697 0.0940150028276267 1.2994 0.7356 1421908 ChemDiv3_004131 O=c1n(CN2CCCCC2)nnc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L18 compound treatment 0.067 0.205 0.27 -0.316 -0.228 -0.22 -0.091 -0.0823981741573033 -0.0335932490910739 0.011 0.0312 1535030 ChemDiv3_004132 COc1ccc(cc1)C(=O)n2nc3CC(C)(C)OCc3c2c4ccc(OC)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L19 compound treatment 3.917 4.05 2.3 1.45 1.54 1.23 0.333 0.341601825842697 0.139269047437773 2.1175 0.8107 3119712 ChemDiv3_004133 Cc1ccc(cc1)S(=O)(=O)N/2C(=O)C(C)(C)S\C2=N/CC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L20 compound treatment 9.0 9.14 2.64 7.235 7.32 1.85 1.846 1.8546018258427 0.539830983403741 2.9031 0.8882 1346941 ChemDiv3_004134 CN1CCN(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L21 compound treatment 10.36 10.5 2.69 5.5 5.59 1.76 3.214 3.2226018258427 0.646039377841476 2.9437 0.8974 3119713 ChemDiv3_004135 Cc1nnc(SCc2cccc(c2)C(=O)c3ccccc3)nc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L22 compound treatment 5.176 5.31 2.43 6.24 6.33 1.8 4.059 4.0676018258427 0.685575012109808 2.8392 0.9153 3119714 ChemDiv3_004136 CC1CCN(CC1)/C(=N\S(=O)(=O)c2ccc(Br)cc2)/Nc3nc(C)cc(C)n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L23 mock treatment 0.227 0.365 0.49 -0.562 -0.474 -0.46 0.091 0.0996018258426967 0.0406070763057424 0.0398 0.0594 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 L24 mock treatment 0.28 0.418 0.56 0.0 0.0878 0.09 0.968 0.976601825842697 0.398154798135456 0.6013 0.8702 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M01 compound treatment -0.286 -0.148 -0.2 -0.875 -0.787 -0.76 -0.3 -0.291398174157303 -0.118801315068737 -0.6231 -0.7823 3119869 ChemDiv3_004137 CCc1cc(C)cc(OCCn2cc(C=C3C(=O)NC(=O)NC3=O)c4ccccc24)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M02 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 -0.182 -0.173398174157303 -0.0706934117894821 0.2002 0.5715 3023448 ChemDiv3_004138 CN1C(=O)C(=Cc2cn(CC=C)c3ccccc23)C(=O)N(C)C1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M03 compound treatment 0.9 1.04 1.39 0.091 0.179 0.17 0.5 0.508601825842697 0.207353961400786 1.0206 0.7222 3023450 ChemDiv3_004139 CCc1cccc2c1NC(=O)C32OCCO3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M04 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.1339 0.6493 1912757 ChemDiv3_004140 Cc1cc2/C(=C/c3ccco3)/OC(=O)c2c(=O)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M05 compound treatment -0.087 0.0507 0.07 -0.182 -0.0942 -0.09 0.111 0.119601825842697 0.0487609582174805 0.0146 0.1183 3119870 ChemDiv3_004141 CCSC1=N/C(=C\c2ccc(cc2)C(=O)O)/C(=O)S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M06 compound treatment 0.889 1.03 1.37 0.273 0.361 0.35 0.9 0.908601825842697 0.370431599635547 1.208 0.8252 3023453 ChemDiv3_004142 O=C(COc1ccccc1)N2CCN=C2c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M07 compound treatment 2.0 2.14 1.94 0.167 0.255 0.25 0.125 0.133601825842697 0.0544686755556971 1.2942 0.6614 1181595 ChemDiv3_004143 CCC(=O)N1C(Oc2nc(SC)nnc2-c3ccccc13)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M08 compound treatment 1.727 1.86 1.85 3.583 3.67 1.61 0.909 0.917601825842697 0.374100846495829 2.2179 0.8922 1618375 ChemDiv3_004144 S=C1NC(C2=C(N1)c3ccccc3CC2)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M09 compound treatment 0.2 0.338 0.45 0.071 0.159 0.15 0.125 0.133601825842697 0.0544686755556971 0.3809 0.7935 3023457 ChemDiv3_004145 CCCCN1C(=O)/C(=C/2\S/C(=N\c3ccc(Cl)cc3)/N(C)C2=O)/c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M10 compound treatment 0.6 0.738 0.99 1.1 1.19 1.1 0.125 0.133601825842697 0.0544686755556971 1.2345 0.8361 3119871 ChemDiv3_004146 O=C(NCCCc1ccccc1)N2c3ccccc3Sc4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M11 compound treatment 2.125 2.26 1.98 1.25 1.34 1.16 -0.077 -0.0683981741573033 -0.0278855317528573 1.7927 0.7829 1406185 ChemDiv3_004147 Cc1cc(C)c2c(N=NN3CCCCCC3)n[nH]c2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M12 compound treatment 2.778 2.92 2.13 1.143 1.23 1.12 0.875 0.883601825842697 0.360239247245874 2.0794 0.8565 3119872 ChemDiv3_004148 Cc1cc(Br)ccc1NCc2ccc3OCOc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M13 compound treatment -0.1 0.0377 0.05 0.467 0.555 0.54 0.722 0.730601825842697 0.297862050621078 0.5112 0.8295 1438334 ChemDiv3_004149 Brc1ccc2oc(=O)c(cc2c1)C(=O)N3CCCc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M14 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.333 0.341601825842697 0.139269047437773 0.2358 0.9585 3023462 ChemDiv3_004150 CN1C(=C(Nc2ccccc2C)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M15 compound treatment 0.444 0.582 0.78 0.105 0.193 0.19 0.333 0.341601825842697 0.139269047437773 0.6371 0.7849 1567678 ChemDiv3_004151 COc1ccc(cc1)C2=NN(C(C2)c3ccc(C)cc3)S(=O)(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M16 compound treatment 0.375 0.513 0.69 0.583 0.671 0.65 1.364 1.3726018258427 0.476831340946549 1.046 0.9888 3023506 ChemDiv3_004152 OC(=O)CP(=S)(c1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M17 compound treatment -0.125 0.0127 0.02 1.778 1.87 1.32 2.375 2.3836018258427 0.589989291242299 1.1125 0.7694 1339249 ChemDiv3_004153 CCSC(=S)NC1CCS(=O)(=O)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M18 compound treatment -0.125 0.0127 0.02 -0.053 0.0348 0.03 -0.222 -0.213398174157303 -0.0870011756129582 -0.021 -0.221 3119873 ChemDiv3_004154 CCN1C2=C(C(C3=C1CCCC3=O)c4cccc(O)c4)C(=O)CCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M19 compound treatment 0.25 0.388 0.52 -0.263 -0.175 -0.17 1.333 1.3416018258427 0.471975266675781 0.4738 0.6569 1468946 ChemDiv3_004155 CN(C1CCS(=O)(=O)C1)C(=S)SC2CS(=O)(=O)C=C2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M20 compound treatment -0.2 -0.0623 -0.08 -0.5 -0.412 -0.4 -0.07 -0.0613981741573034 -0.025031673083749 -0.293 -0.7172 1541732 ChemDiv3_004156 COC(=O)c1ccc(COc2ccc3c(cc(=O)oc3c2C)c4ccccc4)o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M21 compound treatment 2.455 2.59 2.06 1.786 1.87 1.32 0.625 0.633601825842697 0.258315723349149 2.1005 0.854 1306134 ChemDiv3_004157 CN(C1CCCCC1)S(=O)(=O)C2CCS(=O)(=O)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M22 compound treatment 0.0 0.138 0.18 -0.4 -0.312 -0.3 0.0 0.00860182584269665 0.00350691360733426 -0.0662 -0.1871 3119874 ChemDiv3_004158 CC1CN(CC(C)O1)C2=NC(=O)/C(=C/c3ccccc3)/S2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M23 mock treatment -0.083 0.0547 0.07 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0933 0.8318 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 M24 mock treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.167 -0.158398174157303 -0.0645780003556786 0.188 0.6624 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N01 compound treatment 0.25 0.388 0.52 -0.077 0.0108 0.01 0.0 0.00860182584269665 0.00350691360733426 0.3073 0.5928 3023511 ChemDiv3_004159 O=C1S/C(=C\c2ccc(o2)N3CCOCC3)/C(=O)N1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N02 compound treatment 0.571 0.709 0.95 0.375 0.463 0.45 -0.125 -0.116398174157303 -0.0474548483410286 0.7783 0.7419 3119875 ChemDiv3_004160 CC1=[N+]([O-])C(C)(C)C(=[N+]1[O-])c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N03 compound treatment -0.143 -0.00531 -0.01 0.25 0.338 0.33 -0.308 -0.299398174157303 -0.122062867833432 0.1143 0.3273 3023512 ChemDiv3_004161 C1CCC2=C(C1)SC3=C(CCCC3)C2c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N04 compound treatment 1.25 1.39 1.66 0.125 0.213 0.21 0.364 0.372601825842697 0.151907564400967 1.1634 0.6938 1863423 ChemDiv3_004162 CSc1cccc(NC(=O)c2cc3c(ccc4ccccc34)o2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N05 compound treatment 0.429 0.567 0.76 0.429 0.517 0.5 0.4 0.408601825842697 0.166584551842096 0.8225 0.891 3023514 ChemDiv3_004163 O=C(ON1C(=O)c2ccccc2C1=O)C3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N06 compound treatment 1.5 1.64 1.77 0.091 0.179 0.17 0.2 0.208601825842697 0.0850457327247149 1.1701 0.6577 1713635 ChemDiv3_004164 COC(=O)C1=C(C)Nc2c(C1c3cccc(OCc4ccccc4)c3)c(=O)n(C)c(=O)n2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N07 compound treatment 3.375 3.51 2.23 1.333 1.42 1.19 0.2 0.208601825842697 0.0850457327247149 2.0209 0.8 3023519 ChemDiv3_004165 CCCCS(=O)(=O)N=C1NCN(CCO)CN1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N08 compound treatment 0.25 0.388 0.52 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.3099 0.5932 3119876 ChemDiv3_004166 CC(C)(C)C1CCc2c(C1)sc3nc(oc(=O)c23)c4cccs4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N09 compound treatment -0.615 -0.477 -0.64 -0.385 -0.297 -0.29 -0.2 -0.191398174157303 -0.0780319055100464 -0.5796 -0.8229 3119877 ChemDiv3_004167 CCOC(=O)c1c(NC(=O)CC2S/C(=N\CC)/N(CC)C2=O)sc3CCCCc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N10 compound treatment -0.5 -0.362 -0.48 -0.4 -0.312 -0.3 -0.25 -0.241398174157303 -0.0984166102893915 -0.511 -0.882 3023583 ChemDiv3_004168 COc1ccc(CNC(=N)N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N11 compound treatment 1.154 1.29 1.61 1.375 1.46 1.2 0.333 0.341601825842697 0.139269047437773 1.7026 0.8461 1550858 ChemDiv3_004169 CC1CCN(CC1)c2nnc(c3cccs3)c4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N12 compound treatment 0.133 0.271 0.36 2.625 2.71 1.49 2.8 2.8086018258427 0.621124280706909 1.4278 0.863 1484112 ChemDiv3_004170 O=S(=O)(Nc1nc2ccccc2nc1NCCC3=CCCCC3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N13 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.333 -0.324398174157303 -0.132255220223104 0.1489 0.486 1570344 ChemDiv3_004171 CCc1nc(n2nnc3cc(C)c(C)cc23)c4c5CCCCc5sc4n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N14 compound treatment 0.286 0.424 0.57 0.286 0.374 0.36 -0.1 -0.0913981741573034 -0.037262495951356 0.5145 0.7642 1352096 ChemDiv3_004172 CCOC(=O)c1c(C)n(C(C)C)c2ccc(OC(=O)c3ccccc3)cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N15 compound treatment 0.7 0.838 1.12 0.625 0.713 0.69 -0.1 -0.0913981741573034 -0.037262495951356 1.0235 0.7778 1652261 ChemDiv3_004173 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C32C(=O)N(CO)c4ccccc43)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N16 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 0.5668 0.6608 3023589 ChemDiv3_004174 CC(C)(C)c1cc2oc3CCCCc3c2c(/C=N/Cc4ccncc4)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N17 compound treatment 0.571 0.709 0.95 -0.111 -0.0232 -0.02 0.143 0.151601825842697 0.0618071692762614 0.5697 0.5999 1176412 ChemDiv3_004175 Cc1onc(c1C(=O)NC(=S)NCc2ccco2)c3ccccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N18 compound treatment 1.222 1.36 1.64 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.9998 0.6076 1286690 ChemDiv3_004176 CC1(C)CC(CC(=O)N2CCOCC2)(CCO1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N19 compound treatment 0.2 0.338 0.45 0.444 0.532 0.51 0.0 0.00860182584269665 0.00350691360733426 0.56 0.8177 1350975 ChemDiv3_004177 Cc1nn(C(=O)c2cccnc2)c(c1Sc3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N20 compound treatment 2.222 2.36 2.0 1.0 1.09 1.05 0.556 0.564601825842697 0.230184830753652 1.8965 0.8343 3119878 ChemDiv3_004178 CCCN(CCC)CN1CC(Cn2c3ccccc3c4ccccc24)OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N21 compound treatment -0.385 -0.247 -0.33 -0.385 -0.297 -0.29 -0.444 -0.435398174157303 -0.177509264833251 -0.4595 -0.9717 1867988 ChemDiv3_004179 CC1CC(c2ccccc2)c3cc(C)ccc3N1S(=O)(=O)c4cccc(Cl)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N22 compound treatment 1.727 1.86 1.85 4.222 4.31 1.67 3.556 3.5646018258427 0.663584530222082 2.4197 0.9364 3119879 ChemDiv3_004180 Clc1ccc(cc1)C(=O)NC(=N)NCc2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N23 mock treatment -0.286 -0.148 -0.2 -0.231 -0.143 -0.14 0.3 0.308601825842697 0.125815142283405 -0.1219 -0.4469 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 N24 mock treatment 1.5 1.64 1.77 0.25 0.338 0.33 0.077 0.0856018258426967 0.0348993589675258 1.23 0.6838 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O01 compound treatment 0.444 0.582 0.78 0.444 0.532 0.51 0.093 0.101601825842697 0.0414224644969163 0.7702 0.825 3023594 ChemDiv3_004181 CSc1nnc(c(O)n1)c2ccccc2N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O02 compound treatment -0.333 -0.195 -0.26 -0.125 -0.0372 -0.04 -0.222 -0.213398174157303 -0.0870011756129582 -0.2217 -0.799 3119880 ChemDiv3_004182 NC(=O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O03 compound treatment -0.111 0.0267 0.04 0.182 0.27 0.26 0.1 0.108601825842697 0.0442763231660246 0.197 0.7368 3023659 ChemDiv3_004183 CCc1ccc2NC(=O)/C(=C/3\NC(=S)NC3=O)/c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O04 compound treatment -0.091 0.0467 0.06 0.5 0.588 0.57 0.0 0.00860182584269665 0.00350691360733426 0.3667 0.6404 1537162 ChemDiv3_004184 COCc1cc(C)nc2sc(C(=O)N)c(N)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O05 compound treatment 0.111 0.249 0.33 0.4 0.488 0.47 -0.111 -0.102398174157303 -0.041747131002812 0.4405 0.7607 3023662 ChemDiv3_004185 COc1cccc(/C=C/2\N=C(SC)SC2=O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O06 compound treatment 3.364 3.5 2.23 4.143 4.23 1.67 0.3 0.308601825842697 0.125815142283405 2.3208 0.8335 3119881 ChemDiv3_004186 COc1cc(OC)cc(c1)C(=O)N2CCN=C2c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O07 compound treatment 3.889 4.03 2.3 -0.294 -0.206 -0.2 0.9 0.908601825842697 0.370431599635547 1.4257 0.6101 3023663 ChemDiv3_004187 CCN(CC)c1ccc(/C=C/2\N(C)C(=N)NC2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O08 compound treatment -0.529 -0.391 -0.52 0.917 1.0 0.97 0.692 0.700601825842697 0.285631227753471 0.4246 0.3722 3119882 ChemDiv3_004188 CC(O)CN1C(=O)/C(=C/c2ccc(o2)c3ccc(Br)cc3)/C(=C(C#N)C1=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O09 compound treatment 0.214 0.352 0.47 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.2964 0.6181 3023665 ChemDiv3_004189 CSC1=N/C(=C\c2ccc(Br)cc2)/C(=O)S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O10 compound treatment 3.375 3.51 2.23 -0.062 0.0258 0.03 0.364 0.372601825842697 0.151907564400967 1.3886 0.6217 1520777 ChemDiv3_004190 CN1C(=O)C(C2CC1(C)Oc3ccccc23)C(=O)NC(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O11 compound treatment 4.714 4.85 2.39 5.5 5.59 1.76 0.086 0.0946018258426966 0.0385686058278079 2.4192 0.8148 1527053 ChemDiv3_004191 O=C(CN1CC(=O)Oc2ccccc12)OCC(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O12 compound treatment 1.224 1.36 1.64 1.133 1.22 1.11 0.643 0.651601825842697 0.265654217069713 1.7443 0.8712 3120033 ChemDiv3_004192 CCn1c2ccccc2c3cc(CNCCc4ccc(Cl)cc4)ccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O13 compound treatment 1.125 1.26 1.59 5.667 5.75 1.77 1.4 1.4086018258427 0.482326928496085 2.2214 0.9137 1472912 ChemDiv3_004193 O=C(NC1(CCCCC1)C#N)c2cc3ccccc3oc2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O14 compound treatment 1.6 1.74 1.81 0.556 0.644 0.62 0.778 0.786601825842697 0.320692919973945 1.5887 0.8194 3120034 ChemDiv3_004194 CCCN(CCC)C1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O15 compound treatment 0.3 0.438 0.59 0.231 0.319 0.31 -0.069 -0.0603981741573034 -0.0246239789881621 0.5018 0.758 3120035 ChemDiv3_004195 CS(=O)(=O)N1N=C(CC1c2cc3ccccc3nc2Cl)c4ccc(Br)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O16 compound treatment 0.182 0.32 0.43 2.625 2.71 1.49 1.273 1.2816018258427 0.462233574402887 1.3739 0.8493 1484690 ChemDiv3_004196 OC(=O)CCNc1ncnc2sc3CCCCc3c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O17 compound treatment 2.875 3.01 2.14 3.0 3.09 1.54 0.3 0.308601825842697 0.125815142283405 2.2026 0.8325 3120036 ChemDiv3_004197 C=CCN1[C@H]2CS(=O)(=O)C[C@H]2NC1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O18 compound treatment -0.273 -0.135 -0.18 0.714 0.802 0.78 0.0 0.00860182584269665 0.00350691360733426 0.3458 0.4338 1564957 ChemDiv3_004198 CCOc1ccc(cc1)C2C3=C(CCCC3=O)NC4=C2C(=O)CCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O19 compound treatment 3.071 3.21 2.18 4.357 4.44 1.69 1.833 1.8416018258427 0.538387790325749 2.542 0.9056 3023723 ChemDiv3_004199 CC1=CS(=O)(=O)CC1Sc2nc3ccccc3[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O20 compound treatment 6.429 6.57 2.52 5.235 5.32 1.75 1.8 1.8086018258427 0.534670078533928 2.7721 0.8907 1479636 ChemDiv3_004200 Cc1oc(cc1COc2ccc3c4CCCCc4c(=O)oc3c2)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O21 compound treatment -0.187 -0.0493 -0.07 -0.231 -0.143 -0.14 0.0 0.00860182584269665 0.00350691360733426 -0.1161 -0.7559 3023725 ChemDiv3_004201 Cc1nc2sc3CCCCc3c2c4nnc(SCC(=O)c5ccccc5)n14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O22 compound treatment 1.583 1.72 1.8 -0.833 -0.745 -0.72 0.727 0.735601825842697 0.299900521099013 0.7964 0.4057 3120037 ChemDiv3_004202 CC1CCC2(CC1)NN(C(=S)N2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O23 mock treatment -0.28 -0.142 -0.19 -0.125 -0.0372 -0.04 -0.353 -0.344398174157303 -0.140409102134843 -0.2117 -0.8851 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 O24 mock treatment 1.167 1.3 1.61 -0.357 -0.269 -0.26 -0.176 -0.167398174157303 -0.0682472472159607 0.7425 0.4535 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P01 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.2 0.208601825842697 0.0850457327247149 0.2743 0.949 3120038 ChemDiv3_004203 COCCN1C(=O)N(C(=O)/C(=C\c2cc(C)n(c2C)c3ccncc3)/C1=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P02 compound treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 -0.083 -0.0743981741573033 -0.0303316963263787 -0.0165 -0.1343 3023728 ChemDiv3_004204 CCc1c(C)[n+]([O-])c2CCCCCc2[n+]1[O-] 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P03 compound treatment -0.1 0.0377 0.05 -0.222 -0.134 -0.13 -0.1 -0.0913981741573034 -0.037262495951356 -0.0674 -0.4675 3023729 ChemDiv3_004205 COC(=O)c1ccc(OCC(O)Cn2c(C)[n+](C)c3ccccc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P04 compound treatment 2.538 2.68 2.08 0.0 0.0878 0.09 1.583 1.5916018258427 0.508097579265813 1.5412 0.7204 3120039 ChemDiv3_004206 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCN(CC3)C(=O)c4ccc(F)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P05 compound treatment 1.889 2.03 1.91 0.636 0.724 0.7 108.818 108.826601825843 0.972923653418293 2.0673 0.9178 3023733 ChemDiv3_004207 O=C(ON1C(=O)c2ccccc2C1=O)c3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P06 compound treatment 3.867 4.0 2.3 3.158 3.25 1.57 1.2 1.2086018258427 0.449727774190082 2.4888 0.8842 1192417 ChemDiv3_004208 COc1cc(cc(OC)c1OC)C2C3=C(CCCC3=O)Nc4[nH]c(=O)[nH]c(=O)c24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P07 compound treatment 2.063 2.2 1.96 6.077 6.16 1.79 1.444 1.4526018258427 0.488843186618598 2.4489 0.9067 3120040 ChemDiv3_004209 CC(=O)Nc1ccc(cc1)S(=O)(=O)N=C2NCN(CCOC(=O)c3ccccc3)CN2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P08 compound treatment 3.2 3.34 2.2 1.492 1.58 1.24 0.875 0.883601825842697 0.360239247245874 2.1943 0.86 3023735 ChemDiv3_004210 COC(=O)c1c(C)nn(c1NC(=O)C(C)Oc2ccc(Cl)cc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P09 compound treatment 3.316 3.45 2.22 0.462 0.55 0.53 2.056 2.0646018258427 0.56160539578613 1.9129 0.8139 1521251 ChemDiv3_004211 Cc1cc2nnn(c3nc(C)nc4sc5CCCCc5c34)c2cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P10 compound treatment 0.611 0.749 1.0 0.5 0.588 0.57 1.3 1.3086018258427 0.466674782904268 1.1759 0.9465 3023737 ChemDiv3_004212 CSc1nc(C)cc(NC(=O)N)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P11 compound treatment 2.622 2.76 2.09 2.0 2.09 1.37 2.625 2.6336018258427 0.609090470949453 2.3534 0.9132 1165643 ChemDiv3_004213 CC(C)(C)c1ccc(cc1)c2cc3ccccn3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P12 compound treatment 0.857 0.995 1.33 3.225 3.31 1.57 2.71 2.7186018258427 0.615061222280537 2.0312 0.9448 1379043 ChemDiv3_004214 Fc1ccccc1Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(Cl)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P13 compound treatment 1.333 1.47 1.7 0.875 0.963 0.93 1.6 1.6086018258427 0.510323922271741 1.8123 0.9053 3120041 ChemDiv3_004215 Cc1cc(C(=O)CSc2ncnc3sc4CCCCc4c23)c(C)n1Cc5ccco5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P14 compound treatment -0.4 -0.262 -0.35 -0.125 -0.0372 -0.04 1.2 1.2086018258427 0.449727774190082 0.0364 0.0638 3024070 ChemDiv3_004216 CN1C(=O)/C(=C/Nc2cccc(Cl)c2)/c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P15 compound treatment -0.1 0.0377 0.05 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 -0.1059 -0.4365 1257595 ChemDiv3_004217 OC(=O)CSc1nnc-2c(OC3(CCCC3)Nc4ccccc42)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P16 compound treatment 3.909 4.05 2.3 0.286 0.374 0.36 1.727 1.7356018258427 0.526158149729389 1.8413 0.771 3024074 ChemDiv3_004218 CN1C(=O)/C(=C\Nc2cccc(CO)c2)/c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P17 compound treatment 0.417 0.555 0.74 -0.231 -0.143 -0.14 0.0 0.00860182584269665 0.00350691360733426 0.3501 0.4641 3120042 ChemDiv3_004219 Cc1ccc(Oc2ncnc3sccc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P18 compound treatment 3.111 3.25 2.19 2.765 2.85 1.51 0.273 0.281601825842697 0.114807401702559 2.2012 0.8274 3024079 ChemDiv3_004220 CC1=N/C(=C/c2cc3ccccc3nc2Sc4ccc(C)cc4)/C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P19 compound treatment 0.4 0.538 0.72 10.154 10.2 1.93 1.222 1.2306018258427 0.453575794930475 1.7935 0.849 1244804 ChemDiv3_004221 COc1ccc(cc1OC)C(=O)Nn2c(C)nnc2n3nc(C)cc3C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P20 compound treatment 2.091 2.23 1.97 4.114 4.2 1.66 2.474 2.4826018258427 0.597845931214083 2.4416 0.9231 3120043 ChemDiv3_004222 CC(C)CN(CC(C)C)CN1CC(COc2ccccc2C)OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P21 compound treatment 2.286 2.42 2.02 0.083 0.171 0.17 0.0 0.00860182584269665 0.00350691360733426 1.2624 0.6236 3023284 ChemDiv3_004223 COC(=O)C1=CN(C=C(C1c2cccc(OC)c2)C(=O)OC)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P22 compound treatment 1.579 1.72 1.8 3.24 3.33 1.58 2.85 2.8586018258427 0.624383939198214 2.3089 0.9341 1820755 ChemDiv3_004224 O=C(CSc1nnnn1c2ccccc2)N3c4ccccc4CCc5ccccc35 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P23 mock treatment -0.238 -0.1 -0.13 0.25 0.338 0.33 0.231 0.239601825842697 0.0976842496879089 0.1678 0.4576 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2012 P24 mock treatment 0.571 0.709 0.95 0.342 0.43 0.42 -0.406 -0.397398174157303 -0.162016889200948 0.6937 0.6623 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A01 compound treatment 1.6 1.74 1.81 12.87 13.0 1.99 9.63 9.6386018258427 0.802293473061298 2.6548 0.9467 3063199 Maybridge4_000353 O=C1CCc2cc(ccc2N1)C3=CSC4=NCCN34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A02 compound treatment 0.182 0.32 0.43 4.0 4.09 1.65 1.588 1.5966018258427 0.508755138279134 1.4958 0.8389 3178435 Maybridge4_000354 CC1(C)OC(=O)C(C2C3CC4CC(C3)CC2C4)C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A03 compound treatment 3.111 3.25 2.19 2.3 2.39 1.43 0.444 0.452601825842697 0.184523092047919 2.1966 0.8381 3178436 Maybridge4_000355 Cc1nc(cs1)c2cc(C#N)c(SCCNC(=O)c3ccc(Cl)cc3Cl)nc2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A04 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 0.5 0.508601825842697 0.207353961400786 0.4958 0.814 1602887 Maybridge4_000356 CC1(C)Oc2c(C=C1)c3c(=O)cc(oc3c4ccoc24)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A05 compound treatment 0.125 0.263 0.35 -0.25 -0.162 -0.16 0.125 0.133601825842697 0.0544686755556971 0.1435 0.3694 3063200 Maybridge4_000357 COc1cc(OC)nc(/N=C/N(C)C)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A06 compound treatment -0.516 -0.378 -0.51 0.067 0.155 0.15 3.875 3.8836018258427 0.677990283303916 0.186 0.2166 3178437 Maybridge4_000358 CC1(C)CN=C(NC2CCCCC2)S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A07 compound treatment -0.111 0.0267 0.04 -0.182 -0.0942 -0.09 -0.273 -0.264398174157303 -0.10779357448789 -0.0943 -0.6474 3178438 Maybridge4_000359 COc1ccc(CCC(=O)CCc2ccc(OC)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A08 compound treatment -0.273 -0.135 -0.18 -0.182 -0.0942 -0.09 -0.125 -0.116398174157303 -0.0474548483410286 -0.1845 -0.8867 3063201 Maybridge4_000360 COc1ccccc1OC(=O)NC(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A09 compound treatment 0.8 0.938 1.25 1.769 1.86 1.32 1.455 1.4636018258427 0.490439007653642 1.7676 0.9384 3178439 Maybridge4_000361 CCOC(=O)c1ccc(cc1)C(=S)N2CCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A10 compound treatment 0.222 0.36 0.48 0.125 0.213 0.21 -0.125 -0.116398174157303 -0.0474548483410286 0.3692 0.7028 1174208 Maybridge4_000362 CCC1(CCCCN(C)C1=O)c2cccc(OC(=O)C3CCCCC3)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A11 compound treatment -0.125 0.0127 0.02 -0.2 -0.112 -0.11 0.143 0.151601825842697 0.0618071692762614 -0.0172 -0.1366 3063202 Maybridge4_000363 CN(C)Cc1c(C)cc(C)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A12 compound treatment 0.444 0.582 0.78 -0.16 -0.0722 -0.07 0.0 0.00860182584269665 0.00350691360733426 0.4106 0.5259 1469863 Maybridge4_000364 O=C(Nc1nc(cs1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A13 compound treatment 1.333 1.47 1.7 8.385 8.47 1.89 5.459 5.4676018258427 0.73077324773396 2.4901 0.9433 1002608 Maybridge4_000365 CCOC(=O)c1cnc(S)nc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A14 compound treatment -0.3 -0.162 -0.22 -0.857 -0.769 -0.74 -0.455 -0.446398174157303 -0.181993899884707 -0.6603 -0.8287 1583969 Maybridge4_000366 Clc1cccc(c1)C(=O)NC2CN3CCC2CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A15 compound treatment -0.267 -0.129 -0.17 -0.091 -0.00317 0.0 -0.111 -0.102398174157303 -0.041747131002812 -0.1257 -0.7066 3063203 Maybridge4_000367 COc1cc(C#N)c2ccc3ccccc3c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A16 compound treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 -0.053 -0.0443981741573033 -0.0181008734587716 -0.1101 -0.7201 3178440 Maybridge4_000368 CCNC(=Nc1ccc(Cl)cc1)NCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A17 compound treatment 0.125 0.263 0.35 0.1 0.188 0.18 0.5 0.508601825842697 0.207353961400786 0.4275 0.9573 1368926 Maybridge4_000369 CC(=O)OCc1ccccc1Sc2ccccc2C(=O)Nc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A18 compound treatment 0.222 0.36 0.48 1.176 1.26 1.13 7.429 7.4376018258427 0.771927255073492 1.3749 0.9486 1219932 Maybridge4_000370 C1C=C(Nc2nnnn12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A19 compound treatment -0.375 -0.237 -0.32 -0.273 -0.185 -0.18 -0.13 -0.121398174157303 -0.0494933188189631 -0.3152 -0.8573 1528436 Maybridge4_000371 Cn1c(nc2ccccc12)N3C(=O)c4cccc5cccc(C3=O)c45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A20 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3503 0.6671 1375750 Maybridge4_000372 CC1(CC2CC3(C)C1)CC(C2)(C3)C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A21 compound treatment -0.179 -0.0413 -0.06 -0.273 -0.185 -0.18 -0.3 -0.291398174157303 -0.118801315068737 -0.204 -0.9186 1405005 Maybridge4_000373 O=c1nc2sc3ccccc3n2c(=O)n1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A22 compound treatment -0.111 0.0267 0.04 -0.143 -0.0552 -0.05 -0.143 -0.134398174157303 -0.0547933420615929 -0.0419 -0.496 3063251 Maybridge4_000374 C/S(=N\S(=O)(=O)c1ccc(Cl)cc1)/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A23 mock treatment 0.0 0.138 0.18 0.2 0.288 0.28 0.143 0.151601825842697 0.0618071692762614 0.3029 0.8916 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 A24 mock treatment -0.333 -0.195 -0.26 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 -0.0297 -0.0894 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B01 compound treatment 0.25 0.388 0.52 -0.111 -0.0232 -0.02 0.364 0.372601825842697 0.151907564400967 0.374 0.6919 3063252 Maybridge4_000375 C1CN(C1)C(c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B02 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 0.111 0.119601825842697 0.0487609582174805 0.3076 0.8658 3063253 Maybridge4_000376 CC1CCC(C)N1c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B03 compound treatment 0.625 0.763 1.02 0.222 0.31 0.3 1.778 1.7866018258427 0.532147374247189 1.0691 0.8995 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B04 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.0235 0.2522 3063255 Maybridge4_000378 C/C(=N\O)/c1cc(Cl)cc(Cl)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B05 compound treatment 0.143 0.281 0.38 -0.111 -0.0232 -0.02 0.875 0.883601825842697 0.360239247245874 0.4117 0.7907 3063256 Maybridge4_000379 CCN(CC)Cc1c(C)c(C)c(C)c(C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B06 compound treatment 0.308 0.446 0.6 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.3428 0.5638 3178441 Maybridge4_000380 Oc1c(Cl)cc(Cl)cc1C2Nc3cc(ccc3-n4cccc24)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B07 compound treatment -0.125 0.0127 0.02 3.385 3.47 1.59 0.154 0.162601825842697 0.0662918043277173 0.9673 0.607 1227211 Maybridge4_000381 CCC(C)(C)NC(=S)Nc1cccc(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B08 compound treatment 0.583 0.721 0.96 0.909 0.997 0.97 0.182 0.190601825842697 0.0777072390041506 1.1583 0.848 3178442 Maybridge4_000382 Cc1c(C)c(C)c2[nH]c(SCc3nc(no3)c4ccc(Cl)cc4)nc2c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B09 compound treatment 2.923 3.06 2.15 1.167 1.25 1.13 0.75 0.758601825842697 0.309277485297512 2.0713 0.8458 3063257 Maybridge4_000383 CSC1=C(C#N)C(=O)NC(S1)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B10 compound treatment 2.125 2.26 1.98 0.143 0.231 0.22 1.625 1.6336018258427 0.513550442571641 1.5662 0.7627 3178443 Maybridge4_000384 C/C(=N\Cc1ccccc1)/c2c(C)cc(C)cc2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B11 compound treatment 0.786 0.924 1.23 -0.615 -0.527 -0.51 6.417 6.4256018258427 0.753089635334862 0.853 0.5561 1417340 Maybridge4_000385 COc1cc(cc(OC)c1OC)C2Nc3ccccc3S2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B12 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.556 0.564601825842697 0.230184830753652 0.5777 0.7936 1464378 Maybridge4_000386 N#CC1CN(CCc2ccccc2)CN(CCc3ccccc3)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B13 compound treatment 2.111 2.25 1.97 6.727 6.81 1.82 7.889 7.8976018258427 0.779291420056562 2.6418 0.9444 1213608 Maybridge4_000387 COc1cc(CO)c(CC(=O)NN)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B14 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 -0.091 -0.0823981741573033 -0.0335932490910739 0.9077 0.5958 1103050 Maybridge4_000388 CC1(C)OC(=O)C(=Cc2ccc[nH]2)C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B15 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.0456 0.2133 1559616 Maybridge4_000389 COc1cc(OC)cc(c1)c2nc(N)c3c(C)c(sc3n2)c4ccc(OC)c(OC)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B16 compound treatment 0.25 0.388 0.52 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 0.1642 0.288 1513039 Maybridge4_000390 Cc1onc(c1NC(=O)N2CCCC2=O)c3c(Cl)cccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B17 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.1685 0.4434 1918178 Maybridge4_000391 Cc1ccc(NC(=O)C2C(C3CC2C=C3)C(=O)O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B18 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.0581 0.3003 3178444 Maybridge4_000392 CS/C(=N\c1ccccc1C(F)(F)F)/N2CCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B19 compound treatment -0.444 -0.306 -0.41 -0.111 -0.0232 -0.02 -0.2 -0.191398174157303 -0.0780319055100464 -0.2944 -0.7053 3178445 Maybridge4_000393 CCOC(=O)c1nc2ccccc2c(=O)n1/N=C/c3cc(Cl)cc(Cl)c3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B20 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.1835 0.88 3063259 Maybridge4_000394 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)N2CCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B21 compound treatment -0.083 0.0547 0.07 -0.364 -0.276 -0.27 -0.25 -0.241398174157303 -0.0984166102893915 -0.169 -0.5745 3063260 Maybridge4_000395 CSC(=NS(=O)(=O)c1ccccc1)SC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B22 compound treatment 0.875 1.01 1.35 1.429 1.52 1.22 0.929 0.937601825842697 0.382254728407567 1.7063 0.9166 1232359 Maybridge4_000396 Cc1onc(c1C(=O)ON2C(=O)CCC2=O)c3c(Cl)cccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B23 mock treatment -0.077 0.0607 0.08 0.143 0.231 0.22 -0.182 -0.173398174157303 -0.0706934117894821 0.1351 0.5445 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 B24 mock treatment 0.0 0.138 0.18 0.636 0.724 0.7 0.0 0.00860182584269665 0.00350691360733426 0.5129 0.7078 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C01 compound treatment 0.25 0.388 0.52 0.5 0.588 0.57 -0.1 -0.0913981741573034 -0.037262495951356 0.6063 0.7867 3063261 Maybridge4_000397 CN(C(=O)COc1cc(n(C)n1)C(F)(F)F)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C02 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 1015362 Maybridge4_000398 CCOC(=O)c1cccc2C(=O)c3ccccc3-c21 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C03 compound treatment 0.667 0.805 1.08 0.083 0.171 0.17 -0.036 -0.0273981741573033 -0.0111700738337943 0.7101 0.6524 1410184 Maybridge4_000399 Cc1ccc(Oc2ncccc2NC(=O)c3ccc(Cl)cc3Cl)c4CCCc41 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C04 compound treatment 0.111 0.249 0.33 1.571 1.66 1.26 0.182 0.190601825842697 0.0777072390041506 0.9662 0.7383 1430911 Maybridge4_000400 OC(=O)CCC(=O)c1ccc2OCCCOc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C05 compound treatment 0.125 0.263 0.35 0.636 0.724 0.7 0.231 0.239601825842697 0.0976842496879089 0.6638 0.8403 3063262 Maybridge4_000401 COc1cc(OC)nc(N/C=N/O)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C06 compound treatment 0.563 0.701 0.94 0.278 0.366 0.35 0.182 0.190601825842697 0.0777072390041506 0.7902 0.7867 1594886 Maybridge4_000402 Cn1c(=O)cc(Nc2ccccc2)c3c(=O)n(c4ccccc4)c(=O)n(c5ccccc5)c13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C07 compound treatment 1.5 1.64 1.77 3.818 3.91 1.64 1.833 1.8416018258427 0.538387790325749 2.2773 0.9221 3063263 Maybridge4_000403 OC(=O)c1cc(=O)c2c(O)cccc2o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C08 compound treatment 0.333 0.471 0.63 0.214 0.302 0.29 0.1 0.108601825842697 0.0442763231660246 0.5576 0.8021 3063264 Maybridge4_000404 CC(C)NC(=O)Oc1cccc(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C09 compound treatment 5.5 5.64 2.46 5.818 5.91 1.78 3.125 3.1336018258427 0.64105640210064 2.8161 0.9083 3178446 Maybridge4_000405 COC(=O)c1ccc(cc1)C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C10 compound treatment 2.083 2.22 1.96 1.7 1.79 1.3 0.0 0.00860182584269665 0.00350691360733426 1.8863 0.8009 1676301 Maybridge4_000406 COC(=O)C1C(NC(C(C(=O)OC)S1(=O)=O)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C11 compound treatment 2.517 2.65 2.07 3.333 3.42 1.59 3.2 3.2086018258427 0.645267867210868 2.4845 0.9243 3063265 Maybridge4_000407 O=C1CC(=NN1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C12 compound treatment 0.0 0.138 0.18 -0.133 -0.0452 -0.04 -0.154 -0.145398174157303 -0.0592779771130488 0.0468 0.236 1343081 Maybridge4_000408 CC(C1CC1)N(C(=O)c2cc(C)c(Cl)cc2Cl)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C13 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1138226 Maybridge4_000409 COc1ccc2c(c1)nnc3n[nH]c(=O)n32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C14 compound treatment 0.333 0.471 0.63 -0.111 -0.0232 -0.02 -0.222 -0.213398174157303 -0.0870011756129582 0.3001 0.4721 1419670 Maybridge4_000410 OC(=O)CNC(=O)CSc1ccc(Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C15 compound treatment 3.0 3.14 2.17 -0.417 -0.329 -0.32 -0.2 -0.191398174157303 -0.0780319055100464 1.0221 0.4663 3063266 Maybridge4_000411 CC1=C(C#N)C(C(=C(C)N1)C#N)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C16 compound treatment -0.25 -0.112 -0.15 -0.429 -0.341 -0.33 0.083 0.0916018258426967 0.0373455235410472 -0.2558 -0.7014 3178530 Maybridge4_000412 CCC1(CCCCN(C)C1=O)c2cccc(OC(=O)Nc3ccc(OC(F)(F)F)cc3)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C17 compound treatment 0.125 0.263 0.35 0.182 0.27 0.26 0.0 0.00860182584269665 0.00350691360733426 0.3556 0.8124 1346230 Maybridge4_000413 N#Cc1cccc2cccc(Sc3ccccc3)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C18 compound treatment -0.722 -0.584 -0.78 -0.8 -0.712 -0.69 -0.25 -0.241398174157303 -0.0984166102893915 -0.9059 -0.8656 1555561 Maybridge4_000414 COc1ccc(OC)c(CCCc2cc(OC)ccc2OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C19 compound treatment 1.875 2.01 1.9 2.556 2.64 1.48 0.273 0.281601825842697 0.114807401702559 2.0185 0.8367 3063267 Maybridge4_000415 CCN(CC)C(=O)Nc1ccc(OC)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C20 compound treatment 0.75 0.888 1.19 0.063 0.151 0.15 -0.273 -0.264398174157303 -0.10779357448789 0.7072 0.5891 1920088 Maybridge4_000416 S=c1nc(c2ccco2)n(Cc3ccccc3)c(=S)n1/C(=N/Cc4ccccc4)/c5ccco5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C21 compound treatment 0.083 0.221 0.3 -0.062 0.0258 0.03 0.0 0.00860182584269665 0.00350691360733426 0.1868 0.6309 3178531 Maybridge4_000417 FC(F)(F)c1cccc(c1)c2nc3ccccn3n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C22 compound treatment -0.625 -0.487 -0.65 -0.067 0.0208 0.02 0.091 0.0996018258426967 0.0406070763057424 -0.341 -0.5222 3178532 Maybridge4_000418 O=C(/C=C\1/NN=C(NC1=O)c2ccccc2)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C23 mock treatment -0.067 0.0707 0.09 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0358 0.3539 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 C24 mock treatment -0.062 0.0757 0.1 0.167 0.255 0.25 -0.385 -0.376398174157303 -0.153455313193623 0.1123 0.3649 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D01 compound treatment 1.778 1.92 1.87 1.625 1.71 1.28 3.222 3.2306018258427 0.646478219342852 2.1917 0.93 3178533 Maybridge4_000419 CC1(C)C2(C)CCC1(OC2=O)C(=O)N3NC(=O)[C@H]([C@@H]3c4ccccc4)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D02 compound treatment -0.111 0.0267 0.04 0.125 0.213 0.21 -0.1 -0.0913981741573034 -0.037262495951356 0.1181 0.5558 3063268 Maybridge4_000420 FC(F)(F)c1cc(c(Br)c(c1Br)n2cccc2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D03 compound treatment 3.0 3.14 2.17 -0.25 -0.162 -0.16 2.182 2.1906018258427 0.573424805742052 1.4915 0.6638 1316662 Maybridge4_000421 Clc1ccc(NC(=S)NC(Cn2ccnc2)c3ccccc3)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D04 compound treatment 1.1 1.24 1.58 0.0 0.0878 0.09 0.071 0.0796018258426967 0.0324531943940044 0.9794 0.6193 1725083 Maybridge4_000422 Cc1c(N)c2c(cc1N3CCCC3)C(C)(C)CC2(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D05 compound treatment 5.45 5.59 2.45 9.091 9.18 1.91 1.387 1.3956018258427 0.480359839252424 2.7938 0.8889 1718122 Maybridge4_000423 C1c2sc(Nc3ccccc3)nc2-c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D06 compound treatment 2.111 2.25 1.97 1.25 1.34 1.16 0.25 0.258601825842697 0.10543043750406 1.8674 0.8159 3178534 Maybridge4_000424 FC(F)(F)c1cc(cc(c1)S(=O)(=O)N=C2NCCCN2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D07 compound treatment 1.071 1.21 1.56 1.421 1.51 1.22 254.889 254.897601825843 1.01277203256587 2.1894 0.9843 1138900 Maybridge4_000425 CC(C)(C)NC(=O)NCc1ccncc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D08 compound treatment -0.364 -0.226 -0.3 0.2 0.288 0.28 0.818 0.826601825842697 0.337000683797421 0.1808 0.34 3178535 Maybridge4_000426 FC(F)(F)c1cc(NCN2C(=O)CCC2=O)cc(c1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D09 compound treatment 10.412 10.5 2.69 12.0 12.1 1.97 4.158 4.1666018258427 0.689460663300385 3.0909 0.9071 3178536 Maybridge4_000427 COc1cccc(NC2=C(C#N)C(=O)NC(S2)c3cccc(OC)c3O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D10 compound treatment 7.211 7.35 2.56 2.294 2.38 1.43 5.389 5.3976018258427 0.728921487506682 2.7283 0.9016 3063269 Maybridge4_000428 Clc1ccc(cc1)S(=O)(=O)CS(=O)(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D11 compound treatment 1.944 2.08 1.92 -0.417 -0.329 -0.32 -0.222 -0.213398174157303 -0.0870011756129582 0.8764 0.449 1023491 Maybridge4_000429 Oc1ccc(Br)cc1C2Nc3ccccc3S2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D12 compound treatment 3.273 3.41 2.21 1.588 1.68 1.27 2.464 2.4726018258427 0.597070516489581 2.3543 0.8989 3178537 Maybridge4_000430 C/C(=N\O)/c1nnn(c1C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D13 compound treatment 0.222 0.36 0.48 -0.25 -0.162 -0.16 2.143 2.1516018258427 0.569857227649054 0.5159 0.6771 1381610 Maybridge4_000431 CC1(C)C2CCC(C2)C1(C)NC(=S)NCC3CCCO3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D14 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.3 0.308601825842697 0.125815142283405 0.228 0.9555 3178538 Maybridge4_000432 FC(F)(F)c1cccc(CS(=O)(=O)Cc2cccc(c2)C(F)(F)F)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D15 compound treatment 4.667 4.8 2.38 -0.125 -0.0372 -0.04 2.8 2.8086018258427 0.621124280706909 1.7142 0.6958 1650135 Maybridge4_000433 Cc1c(C)c(C)c(C(=O)c2ccccc2C(=O)NCc3cccnc3)c(C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D16 compound treatment 0.111 0.249 0.33 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.3051 0.7942 1002759 Maybridge4_000434 OC(C(O)C(O)c1nc2ccccc2[nH]1)C(O)c3nc4ccccc4[nH]3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D17 compound treatment 7.6 7.74 2.58 5.923 6.01 1.79 -0.072 -0.0633981741573033 -0.0258470612749228 2.5079 0.7985 1658002 Maybridge4_000435 Cc1c(C)c(C)c(CSC2CC(=O)N(C2=O)c3ccccc3)c(C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D18 compound treatment 3.444 3.58 2.24 4.083 4.17 1.66 1.5 1.5086018258427 0.496834224667043 2.5388 0.8965 3062531 Maybridge4_000436 Clc1ccc(cc1Cl)S(=O)(=O)NC(=N)c2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D19 compound treatment 1.462 1.6 1.75 0.273 0.361 0.35 0.429 0.437601825842697 0.178407680614116 1.3167 0.7331 2117992 Maybridge4_000437 COc1cccc(/C=N/O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D20 compound treatment 5.667 5.8 2.47 8.5 8.59 1.89 4.2 4.2086018258427 0.691070267724766 2.9149 0.9154 1204180 Maybridge4_000438 Clc1ccc(cc1Cl)S(=O)(=O)NCCc2c[nH]c3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D21 compound treatment 2.214 2.35 2.0 -0.308 -0.22 -0.21 3.091 3.0996018258427 0.639102460461183 1.4002 0.6637 3062533 Maybridge4_000439 CS/C(=N\S(=O)(=O)c1ccccc1)/N2CCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D22 compound treatment 3.609 3.75 2.26 5.231 5.32 1.75 4.067 4.0756018258427 0.685893897745165 2.7106 0.9222 1417838 Maybridge4_000440 COC(=O)CC1(Oc2ccc(Br)cc2C(=O)N1c3ccc(F)cc3F)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D23 mock treatment 0.0 0.138 0.18 0.103 0.191 0.18 -0.3 -0.291398174157303 -0.118801315068737 0.1444 0.5037 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 D24 mock treatment 0.222 0.36 0.48 0.118 0.206 0.2 0.538 0.546601825842697 0.222846337033088 0.5213 0.9208 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E01 compound treatment 0.0 0.138 0.18 -0.375 -0.287 -0.28 -0.462 -0.453398174157303 -0.184847758553815 -0.161 -0.4223 3062534 Maybridge4_000441 Cn1nc(OC(C)(C)C(=O)Oc2ccc(Cl)cc2Cl)cc1C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E02 compound treatment -0.1 0.0377 0.05 -0.5 -0.412 -0.4 -0.222 -0.213398174157303 -0.0870011756129582 -0.2516 -0.6112 1024184 Maybridge4_000442 CCC(=O)c1ccc(OC)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E03 compound treatment -0.5 -0.362 -0.48 -0.455 -0.367 -0.36 -0.375 -0.366398174157303 -0.149378372237754 -0.5711 -0.9225 1519339 Maybridge4_000443 Cc1ccc(Oc2ncccc2NC(=O)CSc3ccccn3)c4CCCc41 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E04 compound treatment -0.071 0.0667 0.09 0.25 0.338 0.33 0.143 0.151601825842697 0.0618071692762614 0.276 0.8009 3062535 Maybridge4_000444 Cc1cc(=O)n(CCO)c(=O)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E05 compound treatment 0.375 0.513 0.69 0.667 0.755 0.73 0.25 0.258601825842697 0.10543043750406 0.8785 0.872 3178539 Maybridge4_000445 OC(=O)CC(C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C2=CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E06 compound treatment 0.125 0.263 0.35 2.0 2.09 1.37 1.857 1.8656018258427 0.541042896575878 1.3077 0.8622 1643916 Maybridge4_000446 O=C(N1CCCCC1)c2cccc3Cc4ccccc4-c32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E07 compound treatment 2.0 2.14 1.94 4.0 4.09 1.65 4.714 4.7226018258427 0.70909579004746 2.485 0.9388 3178540 Maybridge4_000447 OC(=O)c1oc(C(=O)O)c(OCc2ccccc2)c1OCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E08 compound treatment -0.273 -0.135 -0.18 -0.25 -0.162 -0.16 -0.3 -0.291398174157303 -0.118801315068737 -0.2637 -0.9862 3062536 Maybridge4_000448 O=C(Oc1ccccc1)N2CCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E09 compound treatment 4.0 4.14 2.31 8.273 8.36 1.88 1.444 1.4526018258427 0.488843186618598 2.7039 0.895 1039079 Maybridge4_000449 OC(=O)c1cccc(Cl)c1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E10 compound treatment 4.5 4.64 2.37 -0.111 -0.0232 -0.02 1.375 1.3836018258427 0.478526655735825 1.6302 0.6749 1423015 Maybridge4_000450 CC(=O)N[C@@H](Cc1ccccc1)C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E11 compound treatment -0.143 -0.00531 -0.01 -0.375 -0.287 -0.28 -0.143 -0.134398174157303 -0.0547933420615929 -0.1963 -0.6923 3178542 Maybridge4_000451 OC(Cn1ccccc1=N)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E12 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 3062537 Maybridge4_000452 CC(C1CC1)N(C(=O)C)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E13 compound treatment 0.222 0.36 0.48 0.267 0.355 0.34 1.523 1.5316018258427 0.500022745293549 0.7647 0.9878 1704451 Maybridge4_000453 CN(C)C(=O)c1cccc2C(=O)c3ccccc3-c21 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E14 compound treatment 0.3 0.438 0.59 1.053 1.14 1.08 0.7 0.708601825842697 0.288892780518166 1.1266 0.8945 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E15 compound treatment -0.273 -0.135 -0.18 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 -0.1042 -0.5758 3062540 Maybridge4_000455 COc1ccc2c(OC)ccc3C(=O)C=Cc1c32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E16 compound treatment 0.25 0.388 0.52 2.667 2.75 1.5 0.125 0.133601825842697 0.0544686755556971 1.1948 0.7539 1289531 Maybridge4_000456 Clc1ccc(cc1)C(=O)OC2CN3CCC2CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E17 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.5 0.508601825842697 0.207353961400786 0.1786 0.7947 1672892 Maybridge4_000457 CNC(=O)c1ccccc1S(=O)c2cccc3cccc(C(=O)O)c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E18 compound treatment -0.125 0.0127 0.02 0.278 0.366 0.35 0.0 0.00860182584269665 0.00350691360733426 0.2163 0.61 3062541 Maybridge4_000458 COc1ccc(OC)c(CCCCc2cc(OC)ccc2OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E19 compound treatment -0.125 0.0127 0.02 -0.182 -0.0942 -0.09 -0.5 -0.491398174157303 -0.200340134186117 -0.1585 -0.718 3178544 Maybridge4_000459 Clc1ccc(S/C=C/C(=O)c2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E20 compound treatment 0.0 0.138 0.18 2.091 2.18 1.39 0.182 0.190601825842697 0.0777072390041506 0.9551 0.6789 3062542 Maybridge4_000460 C/C(=N\O)/C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E21 compound treatment 1.5 1.64 1.77 2.636 2.72 1.49 0.5 0.508601825842697 0.207353961400786 2.002 0.8619 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E22 compound treatment 2.625 2.76 2.09 -0.25 -0.162 -0.16 1.286 1.2946018258427 0.464383901072746 1.387 0.6446 3062543 Maybridge4_000462 CC1(C)N(O)C(NC1=S)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E23 mock treatment -0.125 0.0127 0.02 0.375 0.463 0.45 0.0 0.00860182584269665 0.00350691360733426 0.2706 0.6033 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 E24 mock treatment 0.111 0.249 0.33 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.2026 0.598 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F01 compound treatment 0.375 0.513 0.69 2.0 2.09 1.37 0.089 0.0976018258426967 0.0397916881145686 1.2112 0.7891 3178546 Maybridge4_000463 Fc1ccc2CC(=O)C(Cc2c1)C3=Cc4ccc(F)cc4CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F02 compound treatment 0.75 0.888 1.19 1.375 1.46 1.2 0.0 0.00860182584269665 0.00350691360733426 1.3809 0.8177 1526672 Maybridge4_000464 COc1ccc(CCNC(=O)c2nc3ccccc3c(=O)n2n4cccc4)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F03 compound treatment 0.0 0.138 0.18 -0.6 -0.512 -0.5 -0.636 -0.627398174157303 -0.255786531185936 -0.3277 -0.5578 3062544 Maybridge4_000465 CC(OC(=O)c1cccc(Cl)c1)c2ccc[n+](C)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F04 compound treatment 0.857 0.995 1.33 0.0 0.0878 0.09 2.3 2.3086018258427 0.583758098432895 1.1538 0.7932 1352177 Maybridge4_000466 CSc1cccc(NC(=S)Nc2cc3c(c(N)c2C)C(C)(C)CC3(C)C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F05 compound treatment 0.429 0.567 0.76 1.0 1.09 1.05 0.125 0.133601825842697 0.0544686755556971 1.0769 0.8293 3062545 Maybridge4_000467 CC(C=C1C(=O)NC(=O)NC1=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F06 compound treatment 6.286 6.42 2.51 13.125 13.2 1.99 2.75 2.7586018258427 0.617787756398035 2.9567 0.9058 3062546 Maybridge4_000468 SC1=NC2(CCCC2)NN1c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F07 compound treatment -0.111 0.0267 0.04 -0.333 -0.245 -0.24 -0.111 -0.102398174157303 -0.041747131002812 -0.1406 -0.5769 3178547 Maybridge4_000469 C(c1ccc(/N=C/c2ccccn2)cc1)c3ccc(/N=C/c4ccccn4)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F08 compound treatment 1.333 1.47 1.7 1.25 1.34 1.16 1.25 1.2586018258427 0.458373540044795 1.9122 0.9088 1528873 Maybridge4_000470 O=C1CCC(=O)N1CNc2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F09 compound treatment 3.25 3.39 2.21 1.364 1.45 1.2 1.25 1.2586018258427 0.458373540044795 2.2315 0.8737 1318293 Maybridge4_000471 CC(C)(C)C(=O)Nc1ccccc1C(=O)NCc2cccnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F10 compound treatment 0.444 0.582 0.78 1.0 1.09 1.05 0.125 0.133601825842697 0.0544686755556971 1.0885 0.8307 3178548 Maybridge4_000472 Clc1ccc(SCc2ccc(NC(=O)Nc3cccc(Cl)c3)o2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F11 compound treatment 3.4 3.54 2.23 -0.222 -0.134 -0.13 6.125 6.1336018258427 0.746827719846439 1.6448 0.6978 3062547 Maybridge4_000473 NC(=N)Nc1nc(cs1)c2ccc(cc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F12 compound treatment 1.909 2.05 1.91 1.0 1.09 1.05 0.125 0.133601825842697 0.0544686755556971 1.7441 0.7984 3178625 Maybridge4_000474 CS/C(=C(/C#N)\C(=O)c1cccs1)/Nc2cccc(Cl)c2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F13 compound treatment -0.182 -0.0443 -0.06 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 -0.0092 -0.0823 3178626 Maybridge4_000475 OC(Cc1ccccc1)(c2ccccc2)c3ccccc3NC(=S)NC4CC5CC4C=C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F14 compound treatment 0.0 0.138 0.18 1.25 1.34 1.16 -0.111 -0.102398174157303 -0.041747131002812 0.7503 0.6399 3062548 Maybridge4_000476 Cc1nnsc1C(=O)Nc2cccnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F15 compound treatment -0.25 -0.112 -0.15 -0.167 -0.0792 -0.08 0.0 0.00860182584269665 0.00350691360733426 -0.1289 -0.7646 1004988 Maybridge4_000477 ON=C(Cc1ccccc1)Cc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F16 compound treatment 1.286 1.42 1.67 0.222 0.31 0.3 2.667 2.6756018258427 0.612071430886632 1.4933 0.826 3178627 Maybridge4_000478 Cc1onc(c1C(=O)NC(=S)N2CCOCC2)c3c(Cl)cccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F17 compound treatment 0.857 0.995 1.33 1.125 1.21 1.11 0.222 0.230601825842697 0.0940150028276267 1.4617 0.8433 3062549 Maybridge4_000479 NC(=O)Nc1ccc(cc1)/C(=C/c2ccncc2)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F18 compound treatment 0.375 0.513 0.69 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 0.3553 0.517 3062550 Maybridge4_000480 CN(C)C(=S)SCc1c(C)c(C)c(C)c(C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F19 compound treatment 0.0 0.138 0.18 0.4 0.488 0.47 0.0 0.00860182584269665 0.00350691360733426 0.381 0.7515 3178628 Maybridge4_000481 COc1ccc(cc1)n2c(CC#N)nnc2SCc3c(C)c(C)c(C)c(C)c3C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F20 compound treatment 0.364 0.502 0.67 0.5 0.588 0.57 0.1 0.108601825842697 0.0442763231660246 0.7414 0.8418 3178629 Maybridge4_000482 CC1(C)ON(C(=N1)NC(=O)NC(=O)c2ccccc2Cl)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F21 compound treatment 3.333 3.47 2.22 -0.636 -0.548 -0.53 1.143 1.1516018258427 0.439421637483915 1.23 0.5288 3062551 Maybridge4_000483 O=S(=O)(/N=C/1\NCC2CCCC2N1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F22 compound treatment 1.778 1.92 1.87 1.0 1.09 1.05 -0.5 -0.491398174157303 -0.200340134186117 1.5726 0.7293 3178630 Maybridge4_000484 CC(CO)(CO)NC(=S)Nc1ccc(F)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F23 mock treatment -0.2 -0.0623 -0.08 -0.222 -0.134 -0.13 0.294 0.302601825842697 0.123368977709884 -0.0519 -0.2625 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 F24 mock treatment 0.0 0.138 0.18 0.19 0.278 0.27 1.286 1.2946018258427 0.464383901072746 0.5297 0.9336 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G01 compound treatment 2.375 2.51 2.04 0.25 0.338 0.33 0.875 0.883601825842697 0.360239247245874 1.5742 0.7509 1441207 Maybridge4_000485 CC(C)(C)c1cc2[nH]c(=N)[nH]c(=N)n2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G02 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.556 0.564601825842697 0.230184830753652 0.2184 0.7355 1390371 Maybridge4_000486 O=c1c(Cc2ccccc2OCc3ccccc3)coc4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G03 compound treatment -0.125 0.0127 0.02 -0.385 -0.297 -0.29 -0.066 -0.0573981741573034 -0.0234008967014013 -0.1698 -0.5873 3062552 Maybridge4_000487 COc1ccccc1C2OC(=O)C[C@H]2C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G04 compound treatment 0.0 0.138 0.18 0.091 0.179 0.17 -0.091 -0.0823981741573033 -0.0335932490910739 0.1868 0.7329 1630105 Maybridge4_000488 Brc1ccc(cc1)C(=O)c2cc3OCCCOc3cc2Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G05 compound treatment 2.286 2.42 2.02 3.0 3.09 1.54 2.222 2.2306018258427 0.577003432504146 2.3899 0.9172 1255736 Maybridge4_000489 COc1cc(OC)nc(NCC(NC(=O)c2ccccc2)C(=O)N)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G06 compound treatment 2.778 2.92 2.13 0.214 0.302 0.29 0.556 0.564601825842697 0.230184830753652 1.529 0.7085 1191076 Maybridge4_000490 CNc1cc(=O)n(c2ccccc2)c(=O)n1c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G07 compound treatment 0.3 0.438 0.59 0.462 0.55 0.53 0.1 0.108601825842697 0.0442763231660246 0.6707 0.8466 1024944 Maybridge4_000491 CCOC(=O)c1oc(C(=O)OCC)c(O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G08 compound treatment 6.5 6.64 2.52 6.682 6.77 1.82 3.364 3.3726018258427 0.654031651858849 2.8871 0.9076 3062592 Maybridge4_000492 CC(C)(C)c1ccc2cc(C#N)c(C#N)cc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G09 compound treatment 5.182 5.32 2.43 34.125 34.2 2.16 2.125 2.1336018258427 0.568183769700126 2.98 0.9023 3062593 Maybridge4_000493 O=C1N(CCCCN2C(=O)c3ccccc3S2(=O)=O)S(=O)(=O)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G10 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 -0.231 -0.222398174157303 -0.0906704224732404 0.0231 0.1088 3062594 Maybridge4_000494 Cc1ccc(NC(=O)N(C2=NCC(C)(C)S2)c3ccc(F)c(Cl)c3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G11 compound treatment -0.429 -0.291 -0.39 -0.125 -0.0372 -0.04 -0.333 -0.324398174157303 -0.132255220223104 -0.322 -0.7799 1051499 Maybridge4_000495 CC(O)c1ccc2ccccc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G12 compound treatment 2.647 2.78 2.1 -0.105 -0.0172 -0.02 -0.042 -0.0333981741573034 -0.0136162384073157 1.1947 0.569 1332464 Maybridge4_000496 OCCOC(=O)c1cccc2C(=O)c3ccccc3-c21 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G13 compound treatment 0.111 0.249 0.33 0.286 0.374 0.36 -0.091 -0.0823981741573033 -0.0335932490910739 0.3815 0.7745 1397918 Maybridge4_000497 CCCN(CCC)C(=O)c1cccc2C(=O)c3ccccc3-c21 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G14 compound treatment 0.455 0.593 0.79 0.091 0.179 0.17 -0.091 -0.0823981741573033 -0.0335932490910739 0.538 0.6628 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G15 compound treatment 0.5 0.638 0.85 0.2 0.288 0.28 -0.054 -0.0453981741573034 -0.0185085675543585 0.6424 0.7161 3062595 Maybridge4_000499 O=C(OC1=CC(=O)c2cccc3cccc1c23)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G16 compound treatment 2.4 2.54 2.05 2.75 2.84 1.51 2.4 2.4086018258427 0.592011766230742 2.394 0.9173 1645132 Maybridge4_000500 O=C(NC1CCN(Cc2cccc3ccccc23)CC1)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G17 compound treatment 2.778 2.92 2.13 4.9 4.99 1.73 2.6 2.6086018258427 0.607286788533058 2.5742 0.9179 1430296 Maybridge4_000501 OCc1cccc2cccc(S(=O)c3cccc4cccc(C(=O)O)c34)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G18 compound treatment 0.0 0.138 0.18 -0.083 0.00483 0.0 -0.111 -0.102398174157303 -0.041747131002812 0.0849 0.4495 1284168 Maybridge4_000502 Brc1ccc(Cc2csc3ccccc3c2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G19 compound treatment 0.667 0.805 1.08 0.2 0.288 0.28 0.273 0.281601825842697 0.114807401702559 0.8482 0.7593 3178632 Maybridge4_000503 FC(F)(F)Oc1ccccc1NC(=O)CC(=O)Nc2ccccc2OC(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G20 compound treatment 4.118 4.26 2.33 3.739 3.83 1.63 0.429 0.437601825842697 0.178407680614116 2.387 0.8388 1186920 Maybridge4_000504 NNC(=O)C1(CCCC2CCC1)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G21 compound treatment 4.545 4.68 2.37 2.692 2.78 1.5 2.833 2.8416018258427 0.62328410318588 2.5957 0.9028 3062596 Maybridge4_000505 FC1(C(=O)Nc2c(Cl)c(Cl)ccc2C1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G22 compound treatment 5.143 5.28 2.43 2.3 2.39 1.43 5.385 5.3936018258427 0.728814626945916 2.65 0.9101 3178633 Maybridge4_000506 CC(C)(C)OC(=O)Cn1ccc(=O)[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G23 mock treatment 0.059 0.197 0.26 0.5 0.588 0.57 0.0 0.00860182584269665 0.00350691360733426 0.4824 0.7695 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 G24 mock treatment -0.419 -0.281 -0.38 0.0 0.0878 0.09 0.353 0.361601825842697 0.147422929349511 -0.0829 -0.2008 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H01 compound treatment 4.333 4.47 2.35 0.5 0.588 0.57 2.0 2.0086018258427 0.556067194301071 2.0064 0.8087 3178634 Maybridge4_000507 O/N=C(/C1CC2CCC1CC2)\c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H02 compound treatment 0.1 0.238 0.32 1.429 1.52 1.22 2.875 2.8836018258427 0.625985822717501 1.2489 0.8876 1138209 Maybridge4_000508 N1C(c2cccn2-c3ccccc13)c4cccnc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H03 compound treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 -0.167 -0.158398174157303 -0.0645780003556786 -0.0533 -0.343 1326325 Maybridge4_000509 Cc1c(C)c(C)c(CN2C(=O)c3ccccc3C2=O)c(C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H04 compound treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 -0.273 -0.264398174157303 -0.10779357448789 -0.0612 -0.3812 3062597 Maybridge4_000510 Cc1c(cc2c(c1n3cccc3)C(C)(C)CC2(C)C)N4CCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H05 compound treatment 3.8 3.94 2.29 3.0 3.09 1.54 1.0 1.0086018258427 0.411201009194237 2.4499 0.8779 3178635 Maybridge4_000511 Fc1ccc(cc1)C(=O)CSc2nsc(SCC(=O)c3ccc(F)cc3)c2C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H06 compound treatment 2.0 2.14 1.94 3.125 3.21 1.56 0.4 0.408601825842697 0.166584551842096 2.1177 0.8485 3178636 Maybridge4_000512 CC(C)C1CCC(C)CC1NC(=S)Nc2cccc(F)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H07 compound treatment 9.5 9.64 2.66 5.909 6.0 1.79 1.143 1.1516018258427 0.439421637483915 2.8211 0.8721 1248377 Maybridge4_000513 CC1CCCCN1C(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H08 compound treatment 3.091 3.23 2.18 2.636 2.72 1.49 2.273 2.2816018258427 0.581452521912963 2.4573 0.9077 3178637 Maybridge4_000514 COc1cccc(OC)c1C(=O)Nc2cc(c(Cl)cc2OC)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H09 compound treatment -0.611 -0.473 -0.63 -0.083 0.00483 0.0 -0.25 -0.241398174157303 -0.0984166102893915 -0.4194 -0.655 1054040 Maybridge4_000515 CC(C)C1=NNC(=O)C1(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H10 compound treatment 1.438 1.58 1.74 10.615 10.7 1.94 6.923 6.9316018258427 0.763012413694155 2.5695 0.9445 1253333 Maybridge4_000516 Nc1nc2c(nnn2c3ccccc13)C(=O)N4CCOCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H11 compound treatment -0.2 -0.0623 -0.08 10.0 10.1 1.93 41.733 41.7416018258427 0.921205491270083 1.5983 0.7467 1700266 Maybridge4_000517 COc1ccc(CCNC(=S)NCCc2ccccc2)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H12 compound treatment 0.214 0.352 0.47 -0.211 -0.123 -0.12 0.524 0.532601825842697 0.217138619694871 0.3279 0.6171 3178638 Maybridge4_000518 O/N=C(\C#N)/C(=O)c1ccco1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H13 compound treatment -0.1 0.0377 0.05 -0.1 -0.0122 -0.01 -0.273 -0.264398174157303 -0.10779357448789 -0.0399 -0.3341 1672819 Maybridge4_000519 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H14 compound treatment 0.1 0.238 0.32 0.667 0.755 0.73 0.0 0.00860182584269665 0.00350691360733426 0.6074 0.7622 3178639 Maybridge4_000520 Fc1cc(F)c(NC(=S)N2CCOCC2)c(F)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H15 compound treatment 0.267 0.405 0.54 0.0 0.0878 0.09 0.182 0.190601825842697 0.0777072390041506 0.4063 0.7346 1546700 Maybridge4_000521 Cc1c(C)c(C)c(C(=O)c2ccccc2C(=O)NN)c(C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H16 compound treatment -0.077 0.0607 0.08 0.5 0.588 0.57 -0.1 -0.0913981741573034 -0.037262495951356 0.3539 0.6143 3062598 Maybridge4_000522 Fc1cccc(NCc2cccs2)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H17 compound treatment 4.8 4.94 2.4 9.222 9.31 1.91 0.0 0.00860182584269665 0.00350691360733426 2.4886 0.812 3178640 Maybridge4_000523 NC(=O)Nc1ccc(cc1)/C(=C/c2ccc(Cl)c(Cl)c2)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H18 compound treatment 5.667 5.8 2.47 2.375 2.46 1.45 0.0 0.00860182584269665 0.00350691360733426 2.263 0.7908 3062599 Maybridge4_000524 CN(C)C(=S)SCC(=O)c1ccc(Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H19 compound treatment 6.133 6.27 2.5 2.5 2.59 1.47 0.5 0.508601825842697 0.207353961400786 2.412 0.8294 1221296 Maybridge4_000525 Cc1cc(C)c2-c3[nH]c(nc3C(C)(C)Cc2c1)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H20 compound treatment 1.222 1.36 1.64 0.0 0.0878 0.09 0.545 0.553601825842697 0.225700195702196 1.1281 0.6793 1556252 Maybridge4_000526 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NC(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H21 compound treatment 0.5 0.638 0.85 6.778 6.87 1.83 4.667 4.6756018258427 0.707565215970072 1.9553 0.9152 3062600 Maybridge4_000527 CC1CN/C(=N/S(=O)(=O)c2ccccc2)/N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H22 compound treatment 9.571 9.71 2.66 5.143 5.23 1.74 4.333 4.3416018258427 0.696021998198506 2.9452 0.9041 1621149 Maybridge4_000528 CC1CC(C)CN(C1)c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H23 mock treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.154 -0.145398174157303 -0.0592779771130488 -0.0186 -0.0747 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 H24 mock treatment -0.051 0.0867 0.12 -0.519 -0.431 -0.42 0.051 0.0596018258426966 0.0242993124822663 -0.1601 -0.3689 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I01 compound treatment -0.059 0.0787 0.11 -0.625 -0.537 -0.52 -0.233 -0.224398174157303 -0.0914858106644142 -0.2924 -0.543 3062601 Maybridge4_000529 Cc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)c3CCCc31 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I02 compound treatment 0.75 0.888 1.19 4.154 4.24 1.67 3.0 3.0086018258427 0.633728996168941 2.0142 0.9398 3178641 Maybridge4_000530 CCOC(=O)CSc1nnc(S)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I03 compound treatment -0.267 -0.129 -0.17 0.615 0.703 0.68 -0.049 -0.0403981741573034 -0.016470097076424 0.2836 0.4038 3178642 Maybridge4_000531 Cc1nc(cs1)c2cc(C#N)c(SCCNS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I04 compound treatment 0.429 0.567 0.76 2.583 2.67 1.48 0.75 0.758601825842697 0.309277485297512 1.4723 0.8691 1202864 Maybridge4_000532 Cc1ccc(cc1)C(=O)C2C(=O)N(C(=O)N(C2=O)c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I05 compound treatment -0.286 -0.148 -0.2 -0.2 -0.112 -0.11 -0.125 -0.116398174157303 -0.0474548483410286 -0.2046 -0.8856 1219965 Maybridge4_000533 Cc1nn(nc1C(=O)ON2C(=O)C3C4OC(C=C4)C3C2=O)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I06 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0356 -0.206 3062602 Maybridge4_000534 COc1ccc(/C=C\2/C(Oc3ccccc3C2=O)c4ccccc4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I07 compound treatment 0.0 0.138 0.18 -0.364 -0.276 -0.27 0.0 0.00860182584269665 0.00350691360733426 -0.0461 -0.142 1277364 Maybridge4_000535 CCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1c2ccc(OC)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I08 compound treatment 1.5 1.64 1.77 -0.455 -0.367 -0.36 0.0 0.00860182584269665 0.00350691360733426 0.8178 0.4534 1178381 Maybridge4_000536 Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)NCC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I09 compound treatment -0.333 -0.195 -0.26 -0.083 0.00483 0.0 -0.25 -0.241398174157303 -0.0984166102893915 -0.2049 -0.7341 1497959 Maybridge4_000537 CC(C)C1CCC(C)CC1NC(=O)c2cccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I10 compound treatment 0.0 0.138 0.18 -0.286 -0.198 -0.19 -0.125 -0.116398174157303 -0.0474548483410286 -0.0319 -0.1182 1039563 Maybridge4_000538 Clc1ccc2oc(cc(=O)c2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I11 compound treatment -0.25 -0.112 -0.15 -0.125 -0.0372 -0.04 -0.154 -0.145398174157303 -0.0592779771130488 -0.1417 -0.8567 1035419 Maybridge4_000539 O=C(c1ccccc1)c2ccc(cc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I12 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 0.1579 0.4441 3178724 Maybridge4_000540 Sc1nn(c2ccc(Cl)cc2)c(=S)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I13 compound treatment -0.133 0.00469 0.01 -0.4 -0.312 -0.3 10.086 10.0946018258427 0.807327452752675 0.2952 0.3424 1060199 Maybridge4_000541 CNC(=O)c1cccc2C(=O)c3ccccc3-c21 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I14 compound treatment 4.333 4.47 2.35 6.786 6.87 1.83 4.111 4.1196018258427 0.687632256355051 2.8086 0.9193 3178725 Maybridge4_000542 NNC(=O)c1cc(n[nH]1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I15 compound treatment 2.357 2.49 2.03 0.667 0.755 0.73 0.0 0.00860182584269665 0.00350691360733426 1.5989 0.7395 1005720 Maybridge4_000543 CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I16 compound treatment 0.0 0.138 0.18 0.333 0.421 0.41 0.875 0.883601825842697 0.360239247245874 0.5495 0.957 1587057 Maybridge4_000544 COc1ccccc1C2CCN(Cc3cccc4ccccc34)CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I17 compound treatment 0.375 0.513 0.69 1.222 1.31 1.15 1.0 1.0086018258427 0.411201009194237 1.2951 0.9266 2075442 Maybridge4_000545 CN1[S+](c2ccccc2C(=O)O)c3cccc4cccc(C1=O)c34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I18 compound treatment 0.333 0.471 0.63 0.2 0.288 0.28 0.444 0.452601825842697 0.184523092047919 0.6307 0.8852 3178726 Maybridge4_000546 Nc1ccccc1SC(CC(=O)c2ccc(Br)cc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I19 compound treatment 2.0 2.14 1.94 4.333 4.42 1.68 2.143 2.1516018258427 0.569857227649054 2.4211 0.9202 1287387 Maybridge4_000547 OCC(O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I20 compound treatment 0.0 0.138 0.18 -0.364 -0.276 -0.27 0.455 0.463601825842697 0.189007727099375 0.061 0.1624 1441014 Maybridge4_000548 OC(=O)C1(CCCC2(CCC1)C(=O)O)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I21 compound treatment 0.75 0.888 1.19 2.5 2.59 1.47 0.0 0.00860182584269665 0.00350691360733426 1.5356 0.813 1343250 Maybridge4_000549 O=C1C(C2c3ccccc3Oc4ccccc24)C(=O)c5ccccc15 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I22 compound treatment 2.556 2.69 2.08 -0.125 -0.0372 -0.04 -0.375 -0.366398174157303 -0.149378372237754 1.094 0.5245 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I23 mock treatment 0.111 0.249 0.33 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.2725 0.7843 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 I24 mock treatment -0.2 -0.0623 -0.08 0.375 0.463 0.45 0.125 0.133601825842697 0.0544686755556971 0.2421 0.5274 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J01 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.2096 0.938 3062642 Maybridge4_000551 COC(=O)C1CCC(=O)C(C1)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J02 compound treatment 0.857 0.995 1.33 1.286 1.37 1.17 0.875 0.883601825842697 0.360239247245874 1.6514 0.9136 1601179 Maybridge4_000552 Oc1ccc2ccccc2c1C3Nc4ccccc4-n5cccc35 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J03 compound treatment -0.143 -0.00531 -0.01 -0.333 -0.245 -0.24 -0.4 -0.391398174157303 -0.159570724627427 -0.2333 -0.8153 3062643 Maybridge4_000553 Cc1c(C)c(C)c(CN2CCCCC2)c(C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J04 compound treatment 0.122 0.26 0.35 0.333 0.421 0.41 1.556 1.5646018258427 0.504506474569214 0.727 0.9883 3062644 Maybridge4_000554 CC(=O)Nc1s/c(=N\c2ccc(C)c(C)c2)/n(C(=O)C)c1c3ccc4OCOc4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J05 compound treatment 1.5 1.64 1.77 1.0 1.09 1.05 1.8 1.8086018258427 0.534670078533928 1.9378 0.9112 1342204 Maybridge4_000555 O=S(=O)(N1CCCCC1)c2ccc(NC(=S)Nc3ccc4OCOc4c3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J06 compound treatment 2.75 2.89 2.12 0.667 0.755 0.73 -0.082 -0.0733981741573033 -0.0299240022307918 1.6289 0.7262 3062645 Maybridge4_000556 Clc1ccc(Cl)c(NC(=S)NC(=N)c2ccccc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J07 compound treatment 3.556 3.69 2.25 2.222 2.31 1.42 2.222 2.2306018258427 0.577003432504146 2.4541 0.9003 3178727 Maybridge4_000557 Oc1c(Cl)cc(Cl)cc1/C=N/c2ccc(CC3C(=O)Nc4ccccc34)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J08 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 0.125 0.133601825842697 0.0544686755556971 0.2489 0.9154 3178728 Maybridge4_000558 CN1CCC2(C(C1)N=NN2c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N4CCOCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J09 compound treatment -0.067 0.0707 0.09 0.588 0.676 0.65 -0.111 -0.102398174157303 -0.041747131002812 0.4083 0.6163 3062646 Maybridge4_000559 Cc1cc(C)c(C(=O)Nc2cccc(c2)C(F)(F)F)c3CC(C)(C)C(=O)c31 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J10 compound treatment -0.444 -0.306 -0.41 60.0 60.1 2.24 -0.25 -0.241398174157303 -0.0984166102893915 1.0003 0.4388 1734956 Maybridge4_000560 Nc1nc2c(nnn2c3ccccc13)c4ccc(Br)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J11 compound treatment 0.182 0.32 0.43 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2979 0.6836 3178729 Maybridge4_000561 Cc1c(C)c(C)c(C(O)c2ccccc2)c(C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J12 compound treatment 0.667 0.805 1.08 0.556 0.644 0.62 0.389 0.397601825842697 0.16209991679064 1.0746 0.857 3178730 Maybridge4_000562 COc1ccc(cc1)c2c(C#N)nnn2c3cc(cc(c3)C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J13 compound treatment -0.286 -0.148 -0.2 1.75 1.84 1.31 -0.1 -0.0913981741573034 -0.037262495951356 0.6219 0.4683 1646858 Maybridge4_000563 CCN1C(C(CCC1=O)C(=O)O)c2ccc(OC)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J14 compound treatment 0.429 0.567 0.76 0.375 0.463 0.45 -0.5 -0.491398174157303 -0.200340134186117 0.5804 0.643 1299644 Maybridge4_000564 Fc1cccc(NCCc2ccccn2)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J15 compound treatment -0.143 -0.00531 -0.01 -0.2 -0.112 -0.11 -0.385 -0.376398174157303 -0.153455313193623 -0.1554 -0.826 3062647 Maybridge4_000565 CCOC(=S)SCc1c(C)c(C)c(C)c(C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J16 compound treatment 0.429 0.567 0.76 -0.048 0.0398 0.04 0.375 0.383601825842697 0.156392199452423 0.5499 0.7101 1536926 Maybridge4_000566 O=C(CC#N)NCc1cccs1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J17 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.3266 0.8187 3178731 Maybridge4_000567 Cc1onc(c1NC(=O)Nc2cccc(c2)C(F)(F)F)c3ccccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J18 compound treatment 0.125 0.263 0.35 -0.2 -0.112 -0.11 0.111 0.119601825842697 0.0487609582174805 0.1682 0.4536 1727398 Maybridge4_000568 CCc1cccc(C(C)C)c1NS(=O)(=O)c2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J19 compound treatment 8.222 8.36 2.61 7.375 7.46 1.85 3.375 3.3836018258427 0.654598775801875 2.9544 0.9042 3062649 Maybridge4_000569 Nn1c(nc2ccccc2c1=O)C(=O)NCc3cccnc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J20 compound treatment 1.625 1.76 1.82 0.667 0.755 0.73 1.25 1.2586018258427 0.458373540044795 1.7356 0.8629 3178732 Maybridge4_000570 CC1CCCCN1CCCNC(=O)Nc2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J21 compound treatment -0.636 -0.498 -0.67 -0.385 -0.297 -0.29 -0.222 -0.213398174157303 -0.0870011756129582 -0.6009 -0.8223 3062650 Maybridge4_000571 Clc1ccc(SCc2ccc(C#N)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J22 compound treatment 1.0 1.14 1.52 0.25 0.338 0.33 1.143 1.1516018258427 0.439421637483915 1.3206 0.817 3178733 Maybridge4_000572 CC1CN(CC(C)O1)c2ccc(NC(=O)c3ccco3)cc2C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J23 mock treatment -0.154 -0.0163 -0.02 -0.056 0.0318 0.03 -0.333 -0.324398174157303 -0.132255220223104 -0.0712 -0.5173 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 J24 mock treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 0.143 0.151601825842697 0.0618071692762614 0.0669 0.2866 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K01 compound treatment 0.667 0.805 1.08 0.2 0.288 0.28 0.5 0.508601825842697 0.207353961400786 0.9017 0.7977 1258100 Maybridge4_000573 OC(=O)C1CC1C(=O)Nc2ccc(Oc3ccc(Cl)cc3C4CCCCC4)nc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K02 compound treatment 2.375 2.51 2.04 0.9 0.988 0.96 0.667 0.675601825842697 0.275438875363799 1.8886 0.8323 3062651 Maybridge4_000574 CCOC(=O)CCSc1nnc(S)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K03 compound treatment 2.125 2.26 1.98 -0.091 -0.00317 0.0 -0.1 -0.0913981741573034 -0.037262495951356 1.1174 0.5655 1465836 Maybridge4_000575 Fc1ccc(COc2ccc(cc2)C(=O)CSc3ccccn3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K04 compound treatment 0.273 0.411 0.55 0.0 0.0878 0.09 0.357 0.365601825842697 0.149053705731859 0.4521 0.786 1182542 Maybridge4_000576 CC1(CC2(C)CC3(C)C1)CC(C2)(C3)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K05 compound treatment 0.364 0.502 0.67 0.385 0.473 0.46 0.3 0.308601825842697 0.125815142283405 0.7242 0.8813 3178734 Maybridge4_000577 OC1CCCCCCCCCCC1CCC#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K06 compound treatment 0.333 0.471 0.63 0.231 0.319 0.31 0.0 0.00860182584269665 0.00350691360733426 0.5435 0.7755 3062652 Maybridge4_000578 CC(C)CCNC(=O)Oc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K07 compound treatment 2.2 2.34 2.0 3.385 3.47 1.59 1.556 1.5646018258427 0.504506474569214 2.3627 0.9079 3178735 Maybridge4_000579 COc1ccc(OC)c2c(=O)cc(oc12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K08 compound treatment -0.105 0.0327 0.04 -0.708 -0.62 -0.6 -0.088 -0.0793981741573033 -0.0323701668043132 -0.3402 -0.5642 1674875 Maybridge4_000580 COc1ccccc1C2CCN(CC2)C(=O)c3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K09 compound treatment 1.056 1.19 1.55 0.6 0.688 0.67 0.1 0.108601825842697 0.0442763231660246 1.3073 0.773 3178736 Maybridge4_000581 CC1(C)C2CCC1(C)C(C2)NC(=O)c3cccc(c3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K10 compound treatment 2.5 2.64 2.07 0.182 0.27 0.26 -0.1 -0.0913981741573034 -0.037262495951356 1.3233 0.6347 1672849 Maybridge4_000582 Cc1onc(c1C(=O)N2CC(C2)Oc3ccc(Cl)cc3)c4c(F)cccc4Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K11 compound treatment -0.187 -0.0493 -0.07 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.111 -0.762 3062653 Maybridge4_000583 Cc1cc(n[nH]c1=O)c2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K12 compound treatment 0.089 0.227 0.3 15.375 15.5 2.03 1.25 1.2586018258427 0.458373540044795 1.6091 0.7667 3062654 Maybridge4_000584 Sc1nc(c2ccccc2)n(n1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K13 compound treatment 0.125 0.263 0.35 0.2 0.288 0.28 0.111 0.119601825842697 0.0487609582174805 0.3918 0.8688 1267527 Maybridge4_000585 CC(C)CCNC(=O)c1cccc2C(=O)c3ccccc3-c21 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K14 compound treatment -0.375 -0.237 -0.32 0.125 0.213 0.21 -0.1 -0.0913981741573034 -0.037262495951356 -0.0857 -0.2254 3062655 Maybridge4_000586 O=C1C(CCCC1c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K15 compound treatment 2.556 2.69 2.08 2.556 2.64 1.48 1.0 1.0086018258427 0.411201009194237 2.2923 0.8867 3178737 Maybridge4_000587 Cc1c(cnc2ccccc12)c3nnnn3c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K16 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.091 0.0996018258426967 0.0406070763057424 0.0931 0.9243 1175626 Maybridge4_000588 Cc1ccc(cc1)C(=O)OC2CN3CCC2CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K17 compound treatment 3.0 3.14 2.17 5.6 5.69 1.77 0.923 0.931601825842697 0.379808563834046 2.4917 0.8826 3178738 Maybridge4_000589 CN1[S+](c2ccccc2C1=O)c3cccc4cccc(C(=O)O)c34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K18 compound treatment -0.231 -0.0933 -0.12 -0.071 0.0168 0.02 -0.1 -0.0913981741573034 -0.037262495951356 -0.0841 -0.6412 3178739 Maybridge4_000590 CC1(C)C2CCC1(C)c3nn(c(c23)C(F)(F)F)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K19 compound treatment 0.167 0.305 0.41 0.154 0.242 0.23 0.3 0.308601825842697 0.125815142283405 0.443 0.9108 1361703 Maybridge4_000591 CCOC(Cn1c2ccccc2c3ccccc13)OCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K20 compound treatment 2.75 2.89 2.12 2.421 2.51 1.46 0.5 0.508601825842697 0.207353961400786 2.1846 0.8466 1031191 Maybridge4_000592 OC(=O)C1C(C2CCC1C2)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K21 compound treatment -0.29 -0.152 -0.2 -0.214 -0.126 -0.12 -0.375 -0.366398174157303 -0.149378372237754 -0.2743 -0.9779 1224135 Maybridge4_000593 Cn1c(nc2ccccc12)C(C#N)C(=O)c3ccccc3I 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K22 compound treatment 0.133 0.271 0.36 -0.5 -0.412 -0.4 0.0 0.00860182584269665 0.00350691360733426 -0.0195 -0.0362 1062658 Maybridge4_000594 CCOC(=O)C1C(C2c3ccccc3C1c4ccccc24)C(=O)OCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K23 mock treatment -0.435 -0.297 -0.4 -0.118 -0.0302 -0.03 -0.1 -0.0913981741573034 -0.037262495951356 -0.2678 -0.6692 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 K24 mock treatment 0.0 0.138 0.18 0.083 0.171 0.17 1.421 1.4296018258427 0.485463858916526 0.482 0.8847 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L01 compound treatment 0.4 0.538 0.72 0.1 0.188 0.18 0.333 0.341601825842697 0.139269047437773 0.6004 0.7959 3062656 Maybridge4_000595 CCCCN(C(C)C)S(=O)(=O)c1ccc(C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L02 compound treatment 0.167 0.305 0.41 -0.375 -0.287 -0.28 -0.273 -0.264398174157303 -0.10779357448789 0.0124 0.0245 3178740 Maybridge4_000596 FC(F)(F)c1cccc(c1)/C(=C/C=C/c2ccccc2)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L03 compound treatment 2.875 3.01 2.14 0.143 0.231 0.22 1.75 1.7586018258427 0.528884010387134 1.6724 0.7534 3062657 Maybridge4_000597 O=C1NC(=O)C(=CC2CCC=CC2)C(=O)N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L04 compound treatment 3.111 3.25 2.19 -0.125 -0.0372 -0.04 3.889 3.8976018258427 0.678584823354829 1.6332 0.7134 1174872 Maybridge4_000598 Fc1cccc(F)c1C(=O)Nc2cccc(NC(=O)c3c(F)cccc3F)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L05 compound treatment 3.111 3.25 2.19 4.308 4.4 1.68 1.125 1.1336018258427 0.43606180569142 2.4846 0.8899 3178741 Maybridge4_000599 COc1ccc(CC/N=C/c2ccc3OCOc3c2)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L06 compound treatment 0.0 0.138 0.18 -0.444 -0.356 -0.34 0.4 0.408601825842697 0.166584551842096 0.0033 0.0078 3062658 Maybridge4_000600 FC(F)(F)c1cc(C#CCN2CCCCC2)cc(c1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L07 compound treatment 2.231 2.37 2.0 8.7 8.79 1.9 1.0 1.0086018258427 0.411201009194237 2.4885 0.8924 3178820 Maybridge4_000601 CC(C)NC(=S)N1CCCN2C1c3ccccc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L08 compound treatment 0.25 0.388 0.52 0.154 0.242 0.23 0.182 0.190601825842697 0.0777072390041506 0.4793 0.835 3062659 Maybridge4_000602 FC(F)(F)c1cccc(c1C(=O)OCC(=O)c2ccc(Cl)cc2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L09 compound treatment 17.059 17.2 2.83 1.545 1.63 1.26 6.4 6.4086018258427 0.752736522188095 2.7951 0.8765 1236762 Maybridge4_000603 S=C(Nc1ccccc1)Nc2ccccc2n3cccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L10 compound treatment 4.154 4.29 2.33 7.765 7.85 1.87 3.647 3.6556018258427 0.667869919955149 2.8077 0.918 3062660 Maybridge4_000604 COc1ccc(OC)c(c1)S(=O)(=O)c2ccc(Br)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L11 compound treatment 16.684 16.8 2.83 10.467 10.6 1.94 11.75 11.7586018258427 0.823185495681512 3.2284 0.9153 1138158 Maybridge4_000605 COc1ccc(OCCC(=O)NN)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L12 compound treatment -0.158 -0.0203 -0.03 0.0 0.0878 0.09 -0.5 -0.491398174157303 -0.200340134186117 -0.0822 -0.375 3062661 Maybridge4_000606 CN(C)C(=O)c1c(C)onc1c2c(Cl)cccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L13 compound treatment -0.5 -0.362 -0.48 -0.3 -0.212 -0.21 -0.455 -0.446398174157303 -0.181993899884707 -0.5033 -0.9041 3178821 Maybridge4_000607 OC(Cc1ccccc1)(c2ccccc2)c3ccccc3/N=C/c4ccc5OCOc5c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L14 compound treatment 0.2 0.338 0.45 1.714 1.8 1.3 -0.1 -0.0913981741573034 -0.037262495951356 0.9915 0.7187 3178822 Maybridge4_000608 Fc1cccc(N(Cc2cccnc2)C(=S)Nc3ccc(Cl)c(Cl)c3)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L15 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.0482 0.4844 3062708 Maybridge4_000609 Cc1c(C)c(C)c(CSc2ccccn2)c(C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L16 compound treatment -0.3 -0.162 -0.22 -0.125 -0.0372 -0.04 -0.154 -0.145398174157303 -0.0592779771130488 -0.1803 -0.7914 3062709 Maybridge4_000610 CC(C)NC(=O)NCc1c(F)cccc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L17 compound treatment 4.3 4.44 2.35 7.182 7.27 1.84 1.571 1.5796018258427 0.506509978853291 2.7114 0.8959 3062710 Maybridge4_000611 Cc1c(C)c(C)c(C(=O)/C=N/N)c(C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L18 compound treatment -0.353 -0.215 -0.29 -0.65 -0.562 -0.54 -0.3 -0.291398174157303 -0.118801315068737 -0.549 -0.8755 3062711 Maybridge4_000612 CCc1cccc(C(C)C)c1NC(=O)Nc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L19 compound treatment 1.15 1.29 1.61 13.3 13.4 2.0 1.375 1.3836018258427 0.478526655735825 2.3556 0.904 3062712 Maybridge4_000613 COc1ccc(NC(=S)NCCCC2C=NN=C2O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L20 compound treatment 1.818 1.96 1.88 5.615 5.7 1.77 1.182 1.1906018258427 0.44652655657817 2.3673 0.9025 3062713 Maybridge4_000614 CC(C)(C)C1=C(C#N)C(C(=C(NC(=O)NC(=O)c2c(F)cccc2Cl)O1)C#N)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L21 compound treatment 7.773 7.91 2.59 0.516 0.604 0.58 3.158 3.1666018258427 0.642925926431722 2.205 0.8067 1309274 Maybridge4_000615 Cc1cc(C)c(C(=O)Nc2ccc(C)c(C)c2)c(CC(C)(C)C(=O)O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L22 compound treatment 12.643 12.8 2.75 20.313 20.4 2.08 9.615 9.6236018258427 0.802121935973176 3.2511 0.9185 3178823 Maybridge4_000616 OCC(CO)(CO)NC(=S)Nc1cc(Cl)cc(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L23 mock treatment 0.25 0.388 0.52 0.278 0.366 0.35 0.071 0.0796018258426967 0.0324531943940044 0.5225 0.8312 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 L24 mock treatment 0.343 0.481 0.64 0.233 0.321 0.31 0.114 0.122601825842697 0.0499840405042412 0.5792 0.8095 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M01 compound treatment 0.556 0.694 0.93 1.5 1.59 1.24 1.913 1.9216018258427 0.547084619159053 1.5683 0.9541 1443995 Maybridge4_000617 CCCc1ccc(Oc2ccc(NC(=O)C3CC3C(=O)O)cn2)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M02 compound treatment 0.875 1.01 1.35 3.909 4.0 1.65 1.125 1.1336018258427 0.43606180569142 1.9838 0.9119 2105374 Maybridge4_000618 Oc1ccc(cc1)C(C#N)N2CCN(CC2)C(C#N)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M03 compound treatment -0.143 -0.00531 -0.01 0.909 0.997 0.97 -0.111 -0.102398174157303 -0.041747131002812 0.5291 0.5476 1235908 Maybridge4_000619 Cc1nc(cs1)c2cc(C#N)c(SCCC(=O)OC(C)(C)C)nc2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M04 compound treatment -0.125 0.0127 0.02 0.3 0.388 0.38 0.0 0.00860182584269665 0.00350691360733426 0.2286 0.6082 1332220 Maybridge4_000620 COc1ccc(cc1)C(=O)NC2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M05 compound treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 2883.875 2883.88360182584 1.12087635235647 0.5663 0.5003 3178824 Maybridge4_000621 CN1C2CCC1CC(C2)NC(=O)Cc3ccccc3F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M06 compound treatment -0.111 0.0267 0.04 -0.214 -0.126 -0.12 -0.231 -0.222398174157303 -0.0906704224732404 -0.1023 -0.6546 3062715 Maybridge4_000622 CCNC(=O)Oc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M07 compound treatment -0.5 -0.362 -0.48 -0.333 -0.245 -0.24 -0.125 -0.116398174157303 -0.0474548483410286 -0.4441 -0.8202 3062716 Maybridge4_000623 CN(C)/C=C/C(=O)c1c(O)cc(C)oc1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M08 compound treatment 0.6 0.738 0.99 -0.154 -0.0662 -0.06 -0.1 -0.0913981741573034 -0.037262495951356 0.5108 0.5166 1250275 Maybridge4_000624 COc1ccccc1C2CCN(CC2)C(=O)C3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M09 compound treatment -0.1 0.0377 0.05 -0.267 -0.179 -0.17 -0.111 -0.102398174157303 -0.041747131002812 -0.0952 -0.5133 1731106 Maybridge4_000625 COc1ccc(Br)cc1COC(=O)C2c3ccccc3Oc4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M10 compound treatment -0.1 0.0377 0.05 0.333 0.421 0.41 0.25 0.258601825842697 0.10543043750406 0.3252 0.7672 1917572 Maybridge4_000626 CCOc1ccc2[nH]c(SCc3c(F)c(F)c(F)c(F)c3F)nc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M11 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.9292 0.61 1003070 Maybridge4_000627 Cc1ccc(cc1)S(=O)(=O)c2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M12 compound treatment 0.667 0.805 1.08 0.125 0.213 0.21 -0.091 -0.0823981741573033 -0.0335932490910739 0.7206 0.6577 3062717 Maybridge4_000628 CSc1nc2c(=S)[nH]c(=S)[nH]c2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M13 compound treatment 0.0 0.138 0.18 1.071 1.16 1.09 3.64 3.6486018258427 0.667545496831509 1.1182 0.8687 3062718 Maybridge4_000629 O/N=C(/C(=N/O)/c1ccccc1)\c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M14 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 0.077 0.0856018258426967 0.0348993589675258 0.9473 0.6218 1781230 Maybridge4_000630 CCOC(=O)CNc1n[nH]c(=O)[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M15 compound treatment -0.333 -0.195 -0.26 -0.462 -0.374 -0.36 0.0 0.00860182584269665 0.00350691360733426 -0.3579 -0.8014 3062719 Maybridge4_000631 Cc1cc(C)nc(S/C=C/C(=O)c2ccc(Cl)cc2)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M16 compound treatment 1.556 1.69 1.79 0.111 0.199 0.19 0.625 0.633601825842697 0.258315723349149 1.2941 0.7113 1718236 Maybridge4_000632 Cn1c(=O)cc(N2CCOCC2)c3c(=O)n(c4ccccc4)c(=O)n(c5ccccc5)c13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M17 compound treatment -0.222 -0.0843 -0.11 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.0559 0.2381 3178825 Maybridge4_000633 CC(=O)NC1=NN(C(N1C(=O)C)c2cccc3ccccc23)C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M18 compound treatment 0.053 0.191 0.25 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.2244 0.8217 1286292 Maybridge4_000634 O=C(NC(C(=O)c1ccccc1)n2cnccc2=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M19 compound treatment 0.111 0.249 0.33 0.182 0.27 0.26 0.111 0.119601825842697 0.0487609582174805 0.3709 0.8715 1171458 Maybridge4_000635 OC(COCc1ccccc1)Cn2c3ccccc3c4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M20 compound treatment 0.0 0.138 0.18 -0.231 -0.143 -0.14 -0.1 -0.0913981741573034 -0.037262495951356 0.0047 0.0202 3062720 Maybridge4_000636 C/S(=N\S(=O)(=O)c1ccc(C)cc1)/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M21 compound treatment -0.273 -0.135 -0.18 -0.071 0.0168 0.02 -0.111 -0.102398174157303 -0.041747131002812 -0.1191 -0.6393 1311339 Maybridge4_000637 O=C(C(C#N)c1nc2ccccc2[nH]1)c3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M22 compound treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0802 0.811 1645478 Maybridge4_000638 COC(=O)C1C([C@H]2c3ccccc3[C@@H]1c4ccccc24)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M23 mock treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0717 0.7771 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 M24 mock treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 0.0176 0.0729 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N01 compound treatment 1.167 1.3 1.61 -0.333 -0.245 -0.24 0.111 0.119601825842697 0.0487609582174805 0.8235 0.5043 1273203 Maybridge4_000639 CN(C)CC1(CC(=O)O)CCCCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N02 compound treatment 2.714 2.85 2.11 2.5 2.59 1.47 3.5 3.5086018258427 0.660872122012263 2.4501 0.922 3178826 Maybridge4_000640 NN/C(=N/S(=O)(=O)c1ccccc1)/N2CCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N03 compound treatment 0.286 0.424 0.57 1.0 1.09 1.05 -0.3 -0.291398174157303 -0.118801315068737 0.8665 0.721 3062722 Maybridge4_000641 O=C1NC(=O)C(=C/C=C/c2ccccc2)C(=O)N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N04 compound treatment 1.286 1.42 1.67 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 1.0179 0.6071 1678177 Maybridge4_000642 COc1cccc(OC)c1C(=O)Nc2ccccc2NC(=O)c3c(OC)cccc3OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N05 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 0.111 0.119601825842697 0.0487609582174805 0.4463 0.7973 1073885 Maybridge4_000643 CCOc1ccc(CCC(=O)O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N06 compound treatment 0.0 0.138 0.18 0.2 0.288 0.28 -0.385 -0.376398174157303 -0.153455313193623 0.1786 0.4858 3178827 Maybridge4_000644 CS/C(=N\S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N07 compound treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 -0.1231 -0.4444 3062723 Maybridge4_000645 Oc1noc(O)c1c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N08 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 0.429 0.437601825842697 0.178407680614116 0.1784 0.6814 3062724 Maybridge4_000646 NC(=S)NC1CC2CC1C=C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N09 compound treatment 3.909 4.05 2.3 -0.353 -0.265 -0.26 -0.111 -0.102398174157303 -0.041747131002812 1.1562 0.4993 3178828 Maybridge4_000647 CCNc1cc(N)[n+](CC)c2[nH]nc(N)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N10 compound treatment -0.2 -0.0623 -0.08 0.375 0.463 0.45 -0.2 -0.191398174157303 -0.0780319055100464 0.1656 0.3581 1512370 Maybridge4_000648 COc1ccc(cc1CN2CCOCC2)c3cc(c4ccccc4)c(nn3)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N11 compound treatment 3.417 3.55 2.23 1.0 1.09 1.05 5.875 5.8836018258427 0.74111122622447 2.3261 0.9019 1288584 Maybridge4_000649 S=C(NC1CC2CC1C=C2)N(CCC#N)Cc3cccnc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N12 compound treatment -0.158 -0.0203 -0.03 0.25 0.338 0.33 0.222 0.230601825842697 0.0940150028276267 0.2275 0.6662 3178829 Maybridge4_000650 CC(=O)NCc1c(F)cccc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N13 compound treatment 0.143 0.281 0.38 0.7 0.788 0.76 -0.125 -0.116398174157303 -0.0474548483410286 0.6297 0.7395 1566685 Maybridge4_000651 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(SC)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N14 compound treatment -0.2 -0.0623 -0.08 -0.125 -0.0372 -0.04 -0.4 -0.391398174157303 -0.159570724627427 -0.161 -0.8771 3062725 Maybridge4_000652 Fc1cccc(Cl)c1CSc2ccccc2C3=NCCCN3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N15 compound treatment -0.143 -0.00531 -0.01 -0.583 -0.495 -0.48 -0.444 -0.435398174157303 -0.177509264833251 -0.3834 -0.7498 3178830 Maybridge4_000653 Cc1c(C)c(C)c(CSC2=NCCS2)c(C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N16 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.364 -0.355398174157303 -0.144893737186298 -0.0248 -0.1466 3062726 Maybridge4_000654 Clc1cc(C[n+]2ccccc2)c3OCOCc3c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N17 compound treatment 0.125 0.263 0.35 0.333 0.421 0.41 0.0 0.00860182584269665 0.00350691360733426 0.44 0.818 3062727 Maybridge4_000655 Cn1c(S)nnc1CC#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N18 compound treatment 0.125 0.263 0.35 -0.214 -0.126 -0.12 0.182 0.190601825842697 0.0777072390041506 0.1771 0.4662 3178831 Maybridge4_000656 CC1CC(C)CN(C1)S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N19 compound treatment 1.556 1.69 1.79 3.091 3.18 1.56 2.273 2.2816018258427 0.581452521912963 2.2683 0.9285 3178832 Maybridge4_000657 N#Cc1cccc(CSc2nnc(SCc3cccc(C#N)c3)s2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N20 compound treatment 0.636 0.774 1.03 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.6482 0.6247 3062728 Maybridge4_000658 CC1(C)ON(C(=N1)NS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N21 compound treatment 4.846 4.98 2.4 -0.167 -0.0792 -0.08 0.75 0.758601825842697 0.309277485297512 1.5205 0.6278 3178833 Maybridge4_000659 CC1N=C(SCC#N)N2C(C)N=C(SCC#N)N12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N22 compound treatment 3.333 3.47 2.22 0.556 0.644 0.62 1.429 1.4376018258427 0.486645883289514 1.9236 0.8157 1490971 Maybridge4_000660 Nc1ccccc1C(=O)NCc2c(F)cccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N23 mock treatment 0.1 0.238 0.32 0.3 0.388 0.38 6.333 6.3416018258427 0.751331418275177 0.834 0.9287 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 N24 mock treatment 0.1 0.238 0.32 -0.118 -0.0302 -0.03 -0.2 -0.191398174157303 -0.0780319055100464 0.1215 0.37 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O01 compound treatment 0.7 0.838 1.12 -0.111 -0.0232 -0.02 0.4 0.408601825842697 0.166584551842096 0.7297 0.6445 3178834 Maybridge4_000661 COc1ccccc1C2OC(=O)C[C@H]2C(=O)Oc3cccc(c3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O02 compound treatment 0.167 0.305 0.41 0.125 0.213 0.21 -0.125 -0.116398174157303 -0.0474548483410286 0.3267 0.712 3178835 Maybridge4_000662 FC(F)(F)c1cc(NC(=S)NCCN2CCNC2=O)cc(c1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O03 compound treatment 0.583 0.721 0.96 1.083 1.17 1.09 0.154 0.162601825842697 0.0662918043277173 1.224 0.8404 1251917 Maybridge4_000663 Cc1ccc(OC(C)(C)C(=O)Nc2ccc(Oc3ccc(F)cc3F)nc2)c4CCCc41 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O04 compound treatment -0.1 0.0377 0.05 -0.3 -0.212 -0.21 -0.091 -0.0823981741573033 -0.0335932490910739 -0.1089 -0.5085 3178836 Maybridge4_000664 Cc1ccccc1NC2=NCC(C)(C)S2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O05 compound treatment 0.222 0.36 0.48 0.4 0.488 0.47 0.0 0.00860182584269665 0.00350691360733426 0.5523 0.8195 1342095 Maybridge4_000665 NC(=O)C1c2ccccc2Oc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O06 compound treatment 0.333 0.471 0.63 -0.133 -0.0452 -0.04 -0.091 -0.0823981741573033 -0.0335932490910739 0.3186 0.5045 3178916 Maybridge4_000666 CC(C)(C)NC(=O)Oc1ccc(Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O07 compound treatment 2.0 2.14 1.94 4.643 4.73 1.71 0.786 0.794601825842697 0.32395447273864 2.293 0.8803 1101019 Maybridge4_000667 CC(C)(C)c1cc(c2oc(cc(=O)c2c1)C(=O)O)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O08 compound treatment 5.333 5.47 2.44 1.778 1.87 1.32 0.043 0.0516018258426966 0.0210377597175711 2.1845 0.7868 1485865 Maybridge4_000668 Clc1ccc(OC2CN(C2)C(=O)NCC=C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O09 compound treatment -0.857 -0.719 -0.96 -0.364 -0.276 -0.27 0.0 0.00860182584269665 0.00350691360733426 -0.7075 -0.7089 3178917 Maybridge4_000669 O=C(Oc1ccc2ccccc2c1)C3c4ccccc4Oc5ccccc35 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O10 compound treatment 0.357 0.495 0.66 -0.094 -0.00617 -0.01 0.154 0.162601825842697 0.0662918043277173 0.4166 0.6268 1074403 Maybridge4_000670 C1CCC(CC1)Nc2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O11 compound treatment 3.64 3.78 2.27 1.381 1.47 1.2 1.357 1.3656018258427 0.4757449945358 2.278 0.8729 1171317 Maybridge4_000671 COc1cc(OC)cc(c1)C(C)(C)OC(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O12 compound treatment 3.667 3.8 2.27 3.5 3.59 1.61 1.063 1.0716018258427 0.424077451475458 2.482 0.8826 1302360 Maybridge4_000672 OC(=O)Cc1cncc(Br)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O13 compound treatment 2.0 2.14 1.94 -0.065 0.0228 0.02 1.667 1.6756018258427 0.518847505010571 1.4326 0.7132 3063089 Maybridge4_000673 C/C(=N\O)/c1c(O)c2ccccc2n(C)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O14 compound treatment 4.714 4.85 2.39 0.333 0.421 0.41 0.182 0.190601825842697 0.0777072390041506 1.6592 0.6844 1915396 Maybridge4_000674 CC1(C)OC2C(CO)OC(C2O1)n3cnc4c(=O)[nH]cnc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O15 compound treatment 0.111 0.249 0.33 -0.091 -0.00317 0.0 -0.111 -0.102398174157303 -0.041747131002812 0.1661 0.4956 1665055 Maybridge4_000675 CC(=O)OCc1ccccc1Sc2ccccc2C(=O)NCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O16 compound treatment -0.091 0.0467 0.06 -0.182 -0.0942 -0.09 0.333 0.341601825842697 0.139269047437773 0.0638 0.3589 3063091 Maybridge4_000676 CN1C(=O)/C(=C\NCc2ccccc2)/C(=O)c3c1n(C)c(=O)n(C)c3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O17 compound treatment 0.2 0.338 0.45 -0.091 -0.00317 0.0 -0.091 -0.0823981741573033 -0.0335932490910739 0.2395 0.529 3178918 Maybridge4_000677 COC(=O)c1cc(=O)nc2O[C@@H]3C(O)[C@@H](CO)OC3n21 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O18 compound treatment 1.077 1.21 1.57 0.5 0.588 0.57 0.4 0.408601825842697 0.166584551842096 1.3289 0.7936 1458724 Maybridge4_000678 OC(=O)CCC1(CC2CC3CC(O)(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O19 compound treatment 0.071 0.209 0.28 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2122 0.7275 3178919 Maybridge4_000679 CCn1c2ccc(Cl)cc2c3cc(Cl)ccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O20 compound treatment -0.231 -0.0933 -0.12 0.056 0.144 0.14 -0.176 -0.167398174157303 -0.0682472472159607 -0.031 -0.1558 1547077 Maybridge4_000680 Cc1ccc(cc1)S(=O)(=O)N=S(Cc2ccccc2)Cc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O21 compound treatment 0.235 0.373 0.5 -0.357 -0.269 -0.26 0.111 0.119601825842697 0.0487609582174805 0.1653 0.2929 3063093 Maybridge4_000681 CC(C)(C)c1ccc(=O)[nH]n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O22 compound treatment 4.875 5.01 2.4 0.345 0.433 0.42 1.357 1.3656018258427 0.4757449945358 1.9043 0.7661 3178920 Maybridge4_000682 Brc1ccc(NC(=O)N2NC(=O)[C@H]([C@@H]2c3ccccc3)c4ccccc4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O23 mock treatment -0.045 0.0927 0.12 0.063 0.151 0.15 -0.308 -0.299398174157303 -0.122062867833432 0.0854 0.3759 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 O24 mock treatment 0.9 1.04 1.39 10.765 10.9 1.95 -0.364 -0.355398174157303 -0.144893737186298 1.8419 0.7688 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P01 compound treatment 3.375 3.51 2.23 0.0 0.0878 0.09 2.182 2.1906018258427 0.573424805742052 1.6666 0.7239 3063094 Maybridge4_000683 COC(=O)/C=C/c1cn(C2OCC(CO)C2O)c(=O)[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P02 compound treatment 1.818 1.96 1.88 0.333 0.421 0.41 1.083 1.0916018258427 0.42801502538907 1.5702 0.7952 3178921 Maybridge4_000684 NNC(=O)CS(=O)Cc1cccc(c1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P03 compound treatment 1.909 2.05 1.91 0.154 0.242 0.23 0.545 0.553601825842697 0.225700195702196 1.37 0.706 3063095 Maybridge4_000685 O=C1NC(=O)C(=Cc2cccc3ccccc23)C(=O)N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P04 compound treatment -0.1 0.0377 0.05 -0.1 -0.0122 -0.01 -0.167 -0.158398174157303 -0.0645780003556786 -0.015 -0.1813 3178922 Maybridge4_000686 O/N=C/c1ccc(o1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P05 compound treatment 3.882 4.02 2.3 3.067 3.15 1.55 0.667 0.675601825842697 0.275438875363799 2.3826 0.8548 1352669 Maybridge4_000687 COc1cccc(NC(=S)NC(Cc2ccccc2)c3ccccc3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P06 compound treatment 2.0 2.14 1.94 2.588 2.68 1.48 0.9 0.908601825842697 0.370431599635547 2.1911 0.8868 1145524 Maybridge4_000688 Clc1ccc(Cl)c(NC(=S)Nc2ccc(nc2)N3CCOCC3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P07 compound treatment 2.609 2.75 2.09 3.609 3.7 1.62 0.818 0.826601825842697 0.337000683797421 2.3355 0.8764 1152510 Maybridge4_000689 COc1ccc(CSC2=C(C#N)C(=O)NC3(CCCCC3)S2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P08 compound treatment 2.222 2.36 2.0 1.059 1.15 1.08 1.313 1.3216018258427 0.468779336135618 2.0496 0.8827 3063149 Maybridge4_000690 Clc1ccccc1NC(=O)CC2SC(=NC2=O)NC3CC4CC3C=C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P09 compound treatment 0.417 0.555 0.74 1.6 1.69 1.27 4.409 4.4176018258427 0.69875667652452 1.5658 0.9609 3178923 Maybridge4_000691 CCNc1cc(N)[n+](CC)c2[nH]nc(/N=C/c3cc(Cl)cc(Cl)c3O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P10 compound treatment 7.1 7.24 2.56 16.75 16.8 2.04 0.214 0.222601825842697 0.0907534500629315 2.7085 0.8271 3063150 Maybridge4_000692 N/C(=N\O)/CN1CCCCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P11 compound treatment 5.25 5.39 2.44 3.611 3.7 1.62 0.923 0.931601825842697 0.379808563834046 2.5592 0.868 1138088 Maybridge4_000693 S=C(NC1CC2CC1C=C2)N(CCC#N)CC3CCCO3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P12 compound treatment 6.545 6.68 2.53 4.368 4.46 1.69 3.862 3.8706018258427 0.677435540592298 2.8233 0.9072 3063152 Maybridge4_000694 Fc1cccc(Cl)c1CSC2=NCCN2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P13 compound treatment 1.3 1.44 1.68 -0.125 -0.0372 -0.04 1.818 1.8266018258427 0.536707656976477 1.2597 0.7137 1637772 Maybridge4_000695 Cc1onc(c1C(=O)N2CCCN3C2c4ccccc4C3=O)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P14 compound treatment 0.273 0.411 0.55 0.0 0.0878 0.09 1.182 1.1906018258427 0.44652655657817 0.6239 0.8753 3063153 Maybridge4_000696 Nn1c(nc2ccccc2c1=O)C(=O)N3CCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P15 compound treatment 0.4 0.538 0.72 -0.1 -0.0122 -0.01 -0.1 -0.0913981741573034 -0.037262495951356 0.3867 0.5372 1322891 Maybridge4_000697 CCOC(=O)CCc1ccc(OCc2c(C)c(C)c(C)c(C)c2C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P16 compound treatment -0.2 -0.0623 -0.08 -0.222 -0.134 -0.13 -0.083 -0.0743981741573033 -0.0303316963263787 -0.1406 -0.894 3063154 Maybridge4_000698 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NCCCN2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P17 compound treatment 1.533 1.67 1.78 0.533 0.621 0.6 0.125 0.133601825842697 0.0544686755556971 1.4071 0.748 1180785 Maybridge4_000699 Cc1c(C)c(C)c(C(=O)CCc2cccc(NC(=O)C3CCC3)c2)c(C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P18 compound treatment -0.061 0.0767 0.1 0.111 0.199 0.19 -0.053 -0.0443981741573033 -0.0181008734587716 0.1599 0.7305 3063155 Maybridge4_000700 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NC(=N)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P19 compound treatment 1.714 1.85 1.85 0.9 0.988 0.96 0.4 0.408601825842697 0.166584551842096 1.7159 0.8217 3178924 Maybridge4_000701 N/C(=N\O)/Cc1nc(cs1)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P20 compound treatment 0.273 0.411 0.55 0.478 0.566 0.55 0.188 0.196601825842697 0.080153403577672 0.6796 0.8715 3063157 Maybridge4_000702 Cc1nnsc1C(=O)NC(=O)Nc2cc(Cl)cc(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P21 compound treatment 65.571 65.7 3.11 14.818 14.9 2.02 7.708 7.7166018258427 0.776470909319023 3.4096 0.8999 3178925 Maybridge4_000703 CC1(C)NN(C(=N1)S)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P22 compound treatment 0.059 0.197 0.26 0.0 0.0878 0.09 -0.393 -0.384398174157303 -0.156716865958319 0.1104 0.3476 3063158 Maybridge4_000704 CSc1nc(nc(SC)c1Cl)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P23 mock treatment 0.45 0.588 0.79 -0.071 0.0168 0.02 0.095 0.103601825842697 0.0422378526880901 0.4874 0.6193 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2050 P24 mock treatment 0.696 0.834 1.11 -0.756 -0.668 -0.65 0.286 0.294601825842697 0.120107424945189 0.3392 0.2621 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A01 compound treatment 0.545 0.683 0.91 3.348 3.44 1.59 1.609 1.6176018258427 0.511491923499341 1.739 0.9145 3178236 Maybridge4_002113 CCOC(=O)c1c(C)n[nH]c1/N=C/c2ccc(OC)c(OC)c2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A02 compound treatment 0.2 0.338 0.45 -0.071 0.0168 0.02 -0.364 -0.355398174157303 -0.144893737186298 0.1864 0.3929 3178237 Maybridge4_002114 CS/C(=C(/C#N)\S(=O)(=O)c1ccc(Cl)cc1)/NC2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A03 compound treatment 0.091 0.229 0.31 0.1 0.188 0.18 0.0 0.00860182584269665 0.00350691360733426 0.2835 0.797 1739670 Maybridge4_002115 O=C(C(C(=O)N1CCCCC1)C2(CC3CC4CC(C3)C2)C4)N5CCCCC5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A04 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.048 -0.0393981741573034 -0.0160624029808371 0.2565 0.666 3178238 Maybridge4_002116 CSc1c(C#N)c(nn1C)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A05 compound treatment 0.125 0.263 0.35 0.1 0.188 0.18 -0.286 -0.277398174157303 -0.11309359773052 0.2424 0.5895 3063681 Maybridge4_002117 CN(C)c1nc(O)nc(n1)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A06 compound treatment 0.091 0.229 0.31 1.933 2.02 1.36 0.364 0.372601825842697 0.151907564400967 1.048 0.7487 3178239 Maybridge4_002118 CN1c2ccccc2C(=O)/C(=C\Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)/S1(=O)=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A07 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 -0.2 -0.191398174157303 -0.0780319055100464 0.0594 0.2973 1532269 Maybridge4_002119 COc1cc2CCN=C(c3ccccc3NC(=O)c4cccc(Cl)c4)c2cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A08 compound treatment 1.3 1.44 1.68 -0.333 -0.245 -0.24 -0.2 -0.191398174157303 -0.0780319055100464 0.7885 0.4639 1424615 Maybridge4_002120 CCCS(=O)(=O)C1=C(N)OC(=C(C#N)C1c2ccc(Cl)cc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A09 compound treatment 3.0 3.14 2.17 3.167 3.25 1.57 1.8 1.8086018258427 0.534670078533928 2.4641 0.9037 1227957 Maybridge4_002121 Cc1cc(N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3)n(C)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A10 compound treatment 0.375 0.513 0.69 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.3848 0.5611 3063685 Maybridge4_002122 CS/C(=C(/C#N)\C(=O)c1ccc(Cl)cc1)/NCC2CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A11 compound treatment 1.25 1.39 1.66 0.25 0.338 0.33 0.286 0.294601825842697 0.120107424945189 1.2149 0.7175 1505422 Maybridge4_002123 O=C(Nc1cc(nn1c2ccccc2)C3CC3)Nc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A12 compound treatment 3.714 3.85 2.28 0.857 0.945 0.91 -0.125 -0.116398174157303 -0.0474548483410286 1.8149 0.7397 3063686 Maybridge4_002124 CC(C)S(=O)(=O)/C(=C/Nc1ncccn1)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A13 compound treatment 1.222 1.36 1.64 6.462 6.55 1.81 0.472 0.480601825842697 0.195938526724353 2.1084 0.859 1730851 Maybridge4_002125 Cc1ccc(cc1)C2C(=C(N)OC(=C2C#N)C3CC3)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A14 compound treatment 0.1 0.238 0.32 -0.214 -0.126 -0.12 -0.1 -0.0913981741573034 -0.037262495951356 0.0914 0.2669 3063688 Maybridge4_002126 Cn1ccnc1S(=O)(=O)/C(=C/c2ccc3OCOc3c2)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A15 compound treatment -0.737 -0.599 -0.8 -0.273 -0.185 -0.18 0.1 0.108601825842697 0.0442763231660246 -0.5405 -0.6574 1337308 Maybridge4_002127 CCOC(=O)c1cnc2n(C)nc(C3CC3)c2c1N4CCOCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A16 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.128 0.6145 3063690 Maybridge4_002128 Cc1cc(nc2c(Br)c(nn12)C(C)(C)C)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A17 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.125 0.133601825842697 0.0544686755556971 0.1248 0.6456 1574781 Maybridge4_002129 COc1c(Cl)scc1NC(=O)N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A18 compound treatment -0.111 0.0267 0.04 -0.187 -0.0992 -0.1 -0.222 -0.213398174157303 -0.0870011756129582 -0.0851 -0.633 3063692 Maybridge4_002130 CSC(=C(C#N)C(=O)c1cccc(c1)C(F)(F)F)SC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A19 compound treatment 0.111 0.249 0.33 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.1872 0.5626 3178240 Maybridge4_002131 Clc1ccccc1C(=O)C(=C2SCCCS2)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A20 compound treatment 0.455 0.593 0.79 -0.312 -0.224 -0.22 2.083 2.0916018258427 0.564210990473785 0.6579 0.6601 1150123 Maybridge4_002132 CC(C)CC(NC(=O)Cc1ccsc1)C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A21 compound treatment 2.182 2.32 1.99 0.417 0.505 0.49 0.3 0.308601825842697 0.125815142283405 1.5043 0.7324 3063728 Maybridge4_002133 COc1cccc(c1)c2nc(N)nc(SC)c2C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A22 compound treatment -0.111 0.0267 0.04 0.125 0.213 0.21 -0.111 -0.102398174157303 -0.041747131002812 0.1155 0.5415 3178241 Maybridge4_002134 Fc1ccc(N/C=C(\C#N)/S(=O)(=O)Cc2ccco2)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A23 mock treatment -0.222 -0.0843 -0.11 -0.125 -0.0372 -0.04 0.143 0.151601825842697 0.0618071692762614 -0.0502 -0.3758 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 A24 mock treatment -0.111 0.0267 0.04 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.1416 0.677 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B01 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.009 -0.2243 3178242 Maybridge4_002135 FC(F)(F)c1cc(CN/C=C(\C#N)/S(=O)(=O)Cc2ccco2)cc(c1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B02 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.333 0.341601825842697 0.139269047437773 0.3322 0.858 3063731 Maybridge4_002136 COC(=O)c1ccc2C(=O)/C(=C/Nc3ccc(Cl)cc3)/S(=O)(=O)N(C)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B03 compound treatment 3.9 4.04 2.3 0.333 0.421 0.41 1.2 1.2086018258427 0.449727774190082 1.8228 0.7663 3178243 Maybridge4_002137 CSc1sc(/C(=N\O)/C)c2CC(C)(C)C/C(=N/O)/c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B04 compound treatment 0.125 0.263 0.35 -0.333 -0.245 -0.24 0.1 0.108601825842697 0.0442763231660246 0.0912 0.2141 3063732 Maybridge4_002138 COC(=O)c1sc(SC)c(c1C)c2ccon2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B05 compound treatment 0.25 0.388 0.52 -0.385 -0.297 -0.29 0.889 0.897601825842697 0.365946964584091 0.3444 0.4943 3178244 Maybridge4_002139 Clc1ccc(Sc2ccccc2CN/C(=C(\N=C\c3cccs3)/C#N)/C#N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B06 compound treatment -0.143 -0.00531 -0.01 0.143 0.231 0.22 0.25 0.258601825842697 0.10543043750406 0.1858 0.7516 3063733 Maybridge4_002140 CN(C)/C=C/C(=O)c1ccc2OC(C)(C)CCc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B07 compound treatment 0.444 0.582 0.78 0.0 0.0878 0.09 -0.091 -0.0823981741573033 -0.0335932490910739 0.4786 0.6113 1330787 Maybridge4_002141 Clc1ccc(cc1)C(=O)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B08 compound treatment 0.1 0.238 0.32 0.1 0.188 0.18 0.222 0.230601825842697 0.0940150028276267 0.3427 0.9067 3063734 Maybridge4_002142 Clc1ccc(cc1)S(=O)(=O)C(=C2SCCCCS2)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B09 compound treatment 0.2 0.338 0.45 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.1999 0.4306 1191188 Maybridge4_002143 CSc1scc2CCc3cn(nc3-c12)C(=O)c4ccc(Cl)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B10 compound treatment 0.25 0.388 0.52 -0.125 -0.0372 -0.04 0.625 0.633601825842697 0.258315723349149 0.4276 0.737 1483249 Maybridge4_002144 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)S(=O)(=O)c4ccc(Cl)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B11 compound treatment 0.222 0.36 0.48 -0.25 -0.162 -0.16 0.75 0.758601825842697 0.309277485297512 0.3655 0.6165 3178245 Maybridge4_002145 Cc1csc2sc(C(=O)c3ccc(Cl)cc3)c(C)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B12 compound treatment 6.625 6.76 2.53 0.75 0.838 0.81 0.25 0.258601825842697 0.10543043750406 1.9907 0.7483 3063735 Maybridge4_002146 FC(F)(F)c1cc(n2ncc(C(=O)NC(=S)Nc3ccccc3Cl)c2n1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B13 compound treatment 0.125 0.263 0.35 0.429 0.517 0.5 -0.222 -0.213398174157303 -0.0870011756129582 0.4414 0.7149 1629969 Maybridge4_002147 CCOC(=O)c1sc(SC)c-2c1CCc3cnc(SC)nc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B14 compound treatment 0.5 0.638 0.85 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.6053 0.6927 3178246 Maybridge4_002148 CC(C)CSc1nnc(CSCc2nc(cs2)c3ccc(Cl)cc3)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B15 compound treatment 1.5 1.64 1.77 1.625 1.71 1.28 3.889 3.8976018258427 0.678584823354829 2.1511 0.9412 1122221 Maybridge4_002149 Clc1ccc(cc1)C2CC(=CC(=S)S2)N3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B16 compound treatment -0.25 -0.112 -0.15 -0.333 -0.245 -0.24 -0.636 -0.627398174157303 -0.255786531185936 -0.3714 -0.9777 3063769 Maybridge4_002150 NNC(=O)c1ccc(CSc2ccc(cn2)C(F)(F)F)o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B17 compound treatment 0.125 0.263 0.35 -0.3 -0.212 -0.21 0.0 0.00860182584269665 0.00350691360733426 0.0862 0.2118 3178247 Maybridge4_002151 COC(=O)C1=C(CSC1)Nc2ccc(OC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B18 compound treatment -0.417 -0.279 -0.37 2.385 2.47 1.45 1.364 1.3726018258427 0.476831340946549 0.8967 0.5708 3063773 Maybridge4_002152 CC(C)(C)SC(=O)c1cccnc1SCCS(=O)(=O)c2cccc(c2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B19 compound treatment 0.25 0.388 0.52 0.333 0.421 0.41 -0.2 -0.191398174157303 -0.0780319055100464 0.4894 0.7372 3178248 Maybridge4_002153 Cc1csc2sc(/C=N/Cc3cccs3)c(C)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B20 compound treatment 0.2 0.338 0.45 1.75 1.84 1.31 0.375 0.383601825842697 0.156392199452423 1.1088 0.7937 1206852 Maybridge4_002154 CCOC(=O)c1cnc2n(C)nc(C)c2c1Sc3nnc(SC)s3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B21 compound treatment 0.667 0.805 1.08 -0.214 -0.126 -0.12 0.0 0.00860182584269665 0.00350691360733426 0.5525 0.5104 3178249 Maybridge4_002155 CS(=O)(=O)c1sc(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c3CCC=Cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B22 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 0.227 0.235601825842697 0.0960534733055613 0.2965 0.8321 3178341 Maybridge4_002156 CCOC(=O)CC1Sc2ccccc2N=C1SCC(=O)Nc3cccc(c3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B23 mock treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 0.778 0.786601825842697 0.320692919973945 0.1862 0.5442 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 B24 mock treatment 0.091 0.229 0.31 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2276 0.7173 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C01 compound treatment 1.5 1.64 1.77 1.222 1.31 1.15 1.556 1.5646018258427 0.504506474569214 1.9743 0.911 3063777 Maybridge4_002157 CCN(CC)C(=S)NC(=S)c1ccc(C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C02 compound treatment 0.111 0.249 0.33 -0.111 -0.0232 -0.02 0.042 0.0506018258426967 0.0206300656219842 0.1909 0.5718 3178342 Maybridge4_002158 COC(=O)c1ccccc1S(=O)(=O)/C(=C/Nc2nc(C)cc(C)n2)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C03 compound treatment 0.875 1.01 1.35 0.2 0.288 0.28 0.077 0.0856018258426967 0.0348993589675258 0.9626 0.6963 1199477 Maybridge4_002159 CN(C1CCS(=O)(=O)C1)C(=O)COc2ccc(Oc3ccccc3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C04 compound treatment 0.1 0.238 0.32 0.091 0.179 0.17 0.5 0.508601825842697 0.207353961400786 0.4031 0.9666 3178343 Maybridge4_002160 CSc1c(C#N)c(nn1C(=O)C(C)(C)C)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C05 compound treatment 2.5 2.64 2.07 4.364 4.45 1.69 3.125 3.1336018258427 0.64105640210064 2.5373 0.9247 3063778 Maybridge4_002161 CS/C(=N/C(=N)Nc1ccc(Cl)cc1)/N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C06 compound treatment -1.0 -0.862 -1.15 -1.121 -1.03 -1.0 0.091 0.0996018258426967 0.0406070763057424 -1.2196 -0.7988 3178344 Maybridge4_002162 Cc1c(csc1C(=O)Nc2ccc(F)cc2F)S(=O)(=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C07 compound treatment 6.364 6.5 2.52 4.727 4.81 1.71 1.533 1.5416018258427 0.501392648170228 2.731 0.8854 1368486 Maybridge4_002163 OC(=O)c1ccccc1SCC(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C08 compound treatment 2.083 2.22 1.96 1.222 1.31 1.15 0.6 0.608601825842697 0.248123370959476 1.9392 0.8476 3178345 Maybridge4_002164 CNC(=S)Nc1cscc1S(=O)(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C09 compound treatment 6.5 6.64 2.52 6.6 6.69 1.82 1.25 1.2586018258427 0.458373540044795 2.772 0.8815 3063810 Maybridge4_002165 Clc1cccc(NC(=S)NC(C#N)c2ccccc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C10 compound treatment -0.733 -0.595 -0.8 -0.148 -0.0602 -0.06 -0.333 -0.324398174157303 -0.132255220223104 -0.5694 -0.7041 3178346 Maybridge4_002166 CN(C)/C=C/C(=O)c1cnc2cc(C)nn2c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C11 compound treatment -0.643 -0.505 -0.68 0.417 0.505 0.49 -0.125 -0.116398174157303 -0.0474548483410286 -0.1352 -0.1618 1175106 Maybridge4_002167 Cc1c(nnc2cc(nn12)c3ccccc3)C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C12 compound treatment -0.333 -0.195 -0.26 0.167 0.255 0.25 1.0 1.0086018258427 0.411201009194237 0.2291 0.4196 3178347 Maybridge4_002168 COC(=O)c1scc(c1n2cccc2)S(=O)(=O)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C13 compound treatment 0.25 0.388 0.52 -0.222 -0.134 -0.13 -0.444 -0.435398174157303 -0.177509264833251 0.1217 0.2162 1474680 Maybridge4_002169 NC1=C(C#N)C(C(=C(O1)C2CC2)C#N)c3ccccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C14 compound treatment 1.25 1.39 1.66 -0.222 -0.134 -0.13 19.625 19.6336018258427 0.869017074619923 1.3834 0.7376 1123050 Maybridge4_002170 CC(C)S(=O)(=O)c1cscc1NC(=O)Nc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C15 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.331 0.5727 1443948 Maybridge4_002171 O=c1c2CSCc2[nH]c3cc(nn13)c4ccco4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C16 compound treatment 1.1 1.24 1.58 0.882 0.97 0.94 0.857 0.865601825842697 0.35290075352531 1.6575 0.8861 3063812 Maybridge4_002172 CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C17 compound treatment 0.111 0.249 0.33 -0.3 -0.212 -0.21 0.0 0.00860182584269665 0.00350691360733426 0.0753 0.1928 1153510 Maybridge4_002173 COc1c(Cl)scc1NC(=O)N2CC(C)OC(C)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C18 compound treatment -0.7 -0.562 -0.75 -1.04 -0.952 -0.92 2.222 2.2306018258427 0.577003432504146 -0.6331 -0.4789 3063813 Maybridge4_002174 CS(=O)(=O)c1scc(c1C#N)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C19 compound treatment 0.2 0.338 0.45 0.385 0.473 0.46 0.4 0.408601825842697 0.166584551842096 0.6211 0.9352 3178348 Maybridge4_002175 CC(C)(C)c1ccc(cc1)c2n[nH]c(c2C#N)S(=O)(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C20 compound treatment 1.357 1.49 1.71 -0.423 -0.335 -0.32 -0.154 -0.145398174157303 -0.0592779771130488 0.7641 0.4394 3178349 Maybridge4_002176 Cn1nc(cc1C(F)(F)F)c2ccc(s2)C(=O)Nc3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C21 compound treatment -0.167 -0.0293 -0.04 -0.214 -0.126 -0.12 0.636 0.644601825842697 0.262800358400605 0.0586 0.2003 3063814 Maybridge4_002177 COC(=O)c1sc(SC)c(C#N)c1c2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C22 compound treatment -0.265 -0.127 -0.17 -0.406 -0.318 -0.31 -0.316 -0.307398174157303 -0.125324420598127 -0.3485 -0.9328 3178350 Maybridge4_002178 CCN(CCS(=O)(=O)c1ccc(C)cc1)C(=O)c2ccc(s2)c3cc(nn3C)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C23 mock treatment -0.267 -0.129 -0.17 -0.333 -0.245 -0.24 0.25 0.258601825842697 0.10543043750406 -0.176 -0.564 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 C24 mock treatment 0.0 0.138 0.18 0.2 0.288 0.28 0.0 0.00860182584269665 0.00350691360733426 0.2692 0.806 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D01 compound treatment 0.75 0.888 1.19 1.286 1.37 1.17 1.556 1.5646018258427 0.504506474569214 1.6521 0.9487 3063815 Maybridge4_002179 Nc1nc(ncc1S(=O)(=O)Cc2ccco2)c3ccncc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D02 compound treatment 0.333 0.471 0.63 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.4843 0.7314 3063818 Maybridge4_002180 CC(C)(C)S(=O)(=O)c1cnc(nc1N)c2cnccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D03 compound treatment 1.889 2.03 1.91 -0.111 -0.0232 -0.02 0.3 0.308601825842697 0.125815142283405 1.1606 0.6073 3178351 Maybridge4_002181 Cc1csc2sc(COC(=O)Nc3ccccc3)c(C)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D04 compound treatment 6.9 7.04 2.55 4.778 4.87 1.72 6.167 6.1756018258427 0.747754896897937 2.8936 0.9153 3178352 Maybridge4_002182 CSc1sc(C(=O)NN)c2CCCC3(SCCS3)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D05 compound treatment 1.25 1.39 1.66 0.643 0.731 0.71 -0.033 -0.0243981741573034 -0.00994699154703354 1.3595 0.7545 3063851 Maybridge4_002183 CCOC(=O)c1sc(c2/C(=N\O)/CC(C)(C)Cc12)S(=O)(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D06 compound treatment 2.222 2.36 2.0 1.8 1.89 1.33 0.0 0.00860182584269665 0.00350691360733426 1.9228 0.801 3178353 Maybridge4_002184 Cc1ccc(cc1)S(=O)(=O)CCSc2sc(C#N)c3CC(C)(C)CC(=O)c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D07 compound treatment 7.5 7.64 2.58 4.7 4.79 1.71 1.0 1.0086018258427 0.411201009194237 2.7141 0.8694 1145089 Maybridge4_002185 CSc1sc(C(=O)O)c-2c1S(=O)(=O)N(C)c3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D08 compound treatment 1.375 1.51 1.72 2.0 2.09 1.37 0.5 0.508601825842697 0.207353961400786 1.9027 0.8622 3178354 Maybridge4_002186 FC(F)(F)c1cccc(c1)C(=O)C(=C2SCCCCS2)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D09 compound treatment 1.19 1.33 1.63 0.615 0.703 0.68 0.5 0.508601825842697 0.207353961400786 1.4519 0.8177 3063853 Maybridge4_002187 Cn1nc(cc1C(F)(F)F)c2ccc(s2)S(=O)(=O)NCc3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D10 compound treatment 3.182 3.32 2.2 2.5 2.59 1.47 1.35 1.3586018258427 0.474652747406246 2.3915 0.8903 3178355 Maybridge4_002188 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)S(=O)(=O)c4cccc(c4)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D11 compound treatment 0.286 0.424 0.57 -0.125 -0.0372 -0.04 0.316 0.324601825842697 0.132338247812796 0.3826 0.6566 3063854 Maybridge4_002189 CSc1sc(cc1S(=O)(=O)C(C)C)C(=O)Sc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D12 compound treatment 2.647 2.78 2.1 6.444 6.53 1.81 6.348 6.3566018258427 0.751647870223075 2.6923 0.937 3178356 Maybridge4_002190 CC1(C)CCc2cc(ccc2O1)c3ccnc(S)n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D13 compound treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 0.1038 0.9579 3063856 Maybridge4_002191 Cc1c(Br)sc2sc(c(C)c12)c3nn(C)cc3Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D14 compound treatment 1.091 1.23 1.57 0.2 0.288 0.28 0.455 0.463601825842697 0.189007727099375 1.1787 0.7324 3178357 Maybridge4_002192 CSc1sc(Cl)c2CC(C)(C)C/C(=N/O)/c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D15 compound treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 3.75 3.7586018258427 0.672546812277297 0.3723 0.5418 3178358 Maybridge4_002193 CC(C)NC(=O)CSc1nccc(n1)c2sc3sc(Br)c(C)c3c2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D16 compound treatment 4.0 4.14 2.31 2.9 2.99 1.53 4.417 4.4256018258427 0.699040673739824 2.6225 0.917 3063857 Maybridge4_002194 Sc1nccc(n1)c2ccc3OCCc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D17 compound treatment -0.5 -0.362 -0.48 -0.385 -0.297 -0.29 0.0 0.00860182584269665 0.00350691360733426 -0.4437 -0.7876 3063858 Maybridge4_002195 COc1ccc(CSc2nnc(CSc3cccs3)n2C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D18 compound treatment 4.0 4.14 2.31 3.667 3.75 1.62 1.25 1.2586018258427 0.458373540044795 2.5364 0.8863 3178359 Maybridge4_002196 CS(=O)(=NS(=O)(=O)c1cccc2nsnc12)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D19 compound treatment 0.769 0.907 1.21 -0.2 -0.112 -0.11 0.25 0.258601825842697 0.10543043750406 0.6979 0.5714 3178360 Maybridge4_002197 Cc1cc2ncc(c(C)n2n1)c3ccnc(SCCS(=O)(=O)c4ccccc4)n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D20 compound treatment 2.444 2.58 2.06 5.0 5.09 1.73 2.091 2.0996018258427 0.564975172238016 2.5129 0.9149 3063859 Maybridge4_002198 CC(C)C1Oc2c(cccc2N(CC(=O)O)C1=S)C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D21 compound treatment -0.789 -0.651 -0.87 -0.172 -0.0842 -0.08 -0.286 -0.277398174157303 -0.11309359773052 -0.615 -0.6975 3178361 Maybridge4_002199 CSc1nc(nc(c1C#N)c2ccc(OC(F)(F)F)cc2)c3cccnc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D22 compound treatment -0.263 -0.125 -0.17 2.737 2.82 1.51 -0.529 -0.520398174157303 -0.212163262958137 0.6511 0.4252 1139728 Maybridge4_002200 CCOC(=O)CC1Sc2ccccc2N=C1SCCS(=O)(=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D23 mock treatment -0.095 0.0427 0.06 1.583 1.67 1.27 0.235 0.243601825842697 0.0993150260702565 0.8217 0.646 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 D24 mock treatment 0.425 0.563 0.75 0.25 0.338 0.33 0.083 0.0916018258426967 0.0373455235410472 0.6447 0.7852 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E01 compound treatment 1.4 1.54 1.73 8.833 8.92 1.9 0.863 0.871601825842697 0.355346918098832 2.2984 0.887 1149948 Maybridge4_002201 Clc1ccc(cc1)N2CCN(CC2)C3=Cc4ccccc4C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E02 compound treatment 0.222 0.36 0.48 2.0 2.09 1.37 0.889 0.897601825842697 0.365946964584091 1.2814 0.8544 3178362 Maybridge4_002202 COC(=O)c1ccccc1S(=O)(=O)/C(=C/Nc2nc(SC)nc(n2)C3CC3)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E03 compound treatment -0.088 0.0497 0.07 2.0 2.09 1.37 0.625 0.633601825842697 0.258315723349149 0.9801 0.7008 3063320 Maybridge4_002203 CSc1nc(N)n(n1)c2cc(Cl)cc(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E04 compound treatment 0.0 0.138 0.18 0.667 0.755 0.73 0.8 0.808601825842697 0.329662190076857 0.7186 0.8735 3178363 Maybridge4_002204 CSc1n[nH]c(NC(=O)c2ccccc2Cl)c1S(=O)(=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E05 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.2136 0.6167 1032087 Maybridge4_002205 Oc1ccnc(SCc2ccc(Cl)cc2)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E06 compound treatment -0.125 0.0127 0.02 -0.2 -0.112 -0.11 -0.25 -0.241398174157303 -0.0984166102893915 -0.1097 -0.7437 3178364 Maybridge4_002206 CN1c2ccccc2C(=O)/C(=C\Nc3ncccn3)/S1(=O)=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E07 compound treatment 0.25 0.388 0.52 0.636 0.724 0.7 0.091 0.0996018258426967 0.0406070763057424 0.7273 0.8335 3063324 Maybridge4_002207 CCN(CCC#N)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E08 compound treatment 0.0 0.138 0.18 0.333 0.421 0.41 0.083 0.0916018258426967 0.0373455235410472 0.3631 0.8092 1520456 Maybridge4_002208 CCOC(=O)NS(=O)(=O)c1ccccc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E09 compound treatment -0.111 0.0267 0.04 -0.308 -0.22 -0.21 0.0 0.00860182584269665 0.00350691360733426 -0.1005 -0.4647 1248613 Maybridge4_002209 O=c1cc([nH]c2cc(nn12)c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E10 compound treatment 0.111 0.249 0.33 0.125 0.213 0.21 0.25 0.258601825842697 0.10543043750406 0.3718 0.9178 3178365 Maybridge4_002210 Cc1cccc(c1)c2n[nH]c(c2C#N)S(=O)(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E11 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.143 -0.134398174157303 -0.0547933420615929 0.0539 0.2756 1374930 Maybridge4_002211 COc1cccc(c1)c2c(nnc3cc(nn23)c4ccccc4)C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E12 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 0.125 0.133601825842697 0.0544686755556971 0.4496 0.8024 1289071 Maybridge4_002212 Clc1ccc(cc1)S(=O)(=O)CCSc2ccccc2NC(=O)c3ccccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E13 compound treatment -0.182 -0.0443 -0.06 7.154 7.24 1.84 5.407 5.4156018258427 0.72940095051123 1.4506 0.7318 1391332 Maybridge4_002213 COc1ccc(cc1)C2C(=C(N)OC(=C2C#N)C3CC3)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E14 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 0.4 0.408601825842697 0.166584551842096 0.4229 0.8197 3063326 Maybridge4_002214 Cc1nccc(n1)c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E15 compound treatment -0.65 -0.512 -0.68 0.273 0.361 0.35 0.375 0.383601825842697 0.156392199452423 -0.1034 -0.1318 3178456 Maybridge4_002215 Cn1nc(cc1N)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E16 compound treatment 0.125 0.263 0.35 -0.3 -0.212 -0.21 -0.25 -0.241398174157303 -0.0984166102893915 0.0273 0.0652 1540260 Maybridge4_002216 CC(C)S(=O)(=O)c1csc(NC(=O)N2CCCCC2)c1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E17 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 0.25 0.258601825842697 0.10543043750406 0.1654 0.7795 1698879 Maybridge4_002217 Nc1nc(ncc1S(=O)(=O)c2ccc(Cl)cc2)N3CCOCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E18 compound treatment -0.125 0.0127 0.02 0.3 0.388 0.38 -0.1 -0.0913981741573034 -0.037262495951356 0.2051 0.5429 1598720 Maybridge4_002218 Clc1ccc(cc1)c2csc(S(=O)C3CCCCC3)c2C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E19 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 -0.091 -0.0823981741573033 -0.0335932490910739 0.2757 0.7317 1438402 Maybridge4_002219 O=C(c1ccccc1)c2cnc3ccccn3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E20 compound treatment 0.455 0.593 0.79 0.1 0.188 0.18 0.111 0.119601825842697 0.0487609582174805 0.5906 0.7252 3178457 Maybridge4_002220 CN(C)c1scc(c1C#N)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E21 compound treatment 0.0 0.138 0.18 0.071 0.159 0.15 -0.333 -0.324398174157303 -0.132255220223104 0.1187 0.4334 3178458 Maybridge4_002221 Cc1ccc(cc1)S(=O)(=O)/C(=C/Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E22 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 0.143 0.151601825842697 0.0618071692762614 0.4539 0.8089 1367919 Maybridge4_002222 O=S(=O)(Cc1ccco1)Cc2nc(cs2)c3ccc(cc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E23 mock treatment -0.25 -0.112 -0.15 0.125 0.213 0.21 -0.125 -0.116398174157303 -0.0474548483410286 0.0049 0.0189 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 E24 mock treatment -0.25 -0.112 -0.15 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.1753 -0.8069 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F01 compound treatment 80.0 80.1 3.14 -0.062 0.0258 0.03 0.893 0.901601825842697 0.367577740966439 2.0421 0.645 3063357 Maybridge4_002223 CNC(=O)c1cc(C#N)c(SC)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F02 compound treatment -0.286 -0.148 -0.2 -0.333 -0.245 -0.24 -0.25 -0.241398174157303 -0.0984166102893915 -0.3083 -0.95 3178459 Maybridge4_002224 CSc1scc2CCc3cnc(SCC(=O)c4ccc(Cl)cc4)nc3-c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F03 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.2155 0.5463 3063358 Maybridge4_002225 Cc1csc2sc(C(=O)Oc3ccc(Cl)cc3)c(C)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F04 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.4 -0.391398174157303 -0.159570724627427 -0.0765 -0.264 3178460 Maybridge4_002226 Nc1nc(ncc1S(=O)(=O)c2ccc(cn2)C(F)(F)F)N3CCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F05 compound treatment 2.125 2.26 1.98 1.0 1.09 1.05 3.0 3.0086018258427 0.633728996168941 2.1147 0.9088 3063359 Maybridge4_002227 CSc1sc(cc1c2nc(C)cs2)C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F06 compound treatment 0.75 0.888 1.19 0.111 0.199 0.19 -0.25 -0.241398174157303 -0.0984166102893915 0.7394 0.613 3178461 Maybridge4_002228 CC(C)S(=O)(=O)c1cscc1NC(=O)c2ccc(s2)c3cc(nn3C)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F07 compound treatment 0.111 0.249 0.33 0.222 0.31 0.3 0.6 0.608601825842697 0.248123370959476 0.5084 0.9931 1693988 Maybridge4_002229 CS(=O)(=O)c1sc(C(=O)Nc2ccccc2Cl)c3CCC=Cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F08 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.2 -0.191398174157303 -0.0780319055100464 0.0483 0.2399 3178462 Maybridge4_002230 CSc1sc(c2ccon2)c(c1C#N)c3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F09 compound treatment -0.533 -0.395 -0.53 -0.308 -0.22 -0.21 -0.333 -0.324398174157303 -0.132255220223104 -0.5045 -0.8625 3178463 Maybridge4_002231 CC1(C)CC(=O)C=C(SCC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F10 compound treatment -0.375 -0.237 -0.32 0.625 0.713 0.69 0.364 0.372601825842697 0.151907564400967 0.3031 0.3912 3063360 Maybridge4_002232 FC(F)(F)c1ccc(nc1)S(=O)(=O)Cc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F11 compound treatment 1.1 1.24 1.58 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.9006 0.5704 3178464 Maybridge4_002233 CS(=O)(=NS(=O)(=O)c1ccc(s1)c2ccccn2)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F12 compound treatment 1.6 1.74 1.81 -0.25 -0.162 -0.16 0.444 0.452601825842697 0.184523092047919 1.0595 0.5809 3063362 Maybridge4_002234 C/S(=N\C(=O)Nc1ccc(Cl)cc1)/c2sc(Cl)c3CCCC(=O)c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F13 compound treatment 1.429 1.57 1.74 0.111 0.199 0.19 1.333 1.3416018258427 0.471975266675781 1.3876 0.7658 3178465 Maybridge4_002235 CS(=O)(=NC(=S)NC(=O)Oc1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F14 compound treatment 0.429 0.567 0.76 0.5 0.588 0.57 -0.111 -0.102398174157303 -0.041747131002812 0.7419 0.7822 3063392 Maybridge4_002236 FC(F)(F)c1cnc(N2CCS(=NC(=O)c3ccccc3)CC2)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F15 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 1.25 1.2586018258427 0.458373540044795 0.3096 0.6641 3178466 Maybridge4_002237 Cc1c(Br)sc2sc(c(C)c12)c3ccnc(SCC(=O)NCC=C)n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F16 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 0.375 0.383601825842697 0.156392199452423 0.3854 0.9479 1201268 Maybridge4_002238 C(Sc1nccc(n1)c2ccc3OCCc3c2)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F17 compound treatment 0.286 0.424 0.57 0.875 0.963 0.93 0.214 0.222601825842697 0.0907534500629315 0.9176 0.8383 1378146 Maybridge4_002239 CS(=O)(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)c3CCC=Cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F18 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.2972 0.7916 1406686 Maybridge4_002240 Cc1nn(Cc2cccc(c2)C(=O)NC(=O)Nc3ccc(Cl)cc3)c(C)c1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F19 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0717 0.7771 1721379 Maybridge4_002241 O=S(=O)(N1CCCCC1)c2ccc(s2)S(=O)(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F20 compound treatment 1.333 1.47 1.7 0.846 0.934 0.9 -0.111 -0.102398174157303 -0.041747131002812 1.4774 0.7683 3063394 Maybridge4_002242 CN(C)/C=C\1/C(=O)c2sccc2N(C)S1(=O)=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F21 compound treatment 3.071 3.21 2.18 -0.571 -0.483 -0.47 1.375 1.3836018258427 0.478526655735825 1.2644 0.5546 3178467 Maybridge4_002243 CSc1sc(c(C)c1c2ccnc(S)n2)c3nc(C)cs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F22 compound treatment 0.556 0.694 0.93 -0.444 -0.356 -0.34 0.875 0.883601825842697 0.360239247245874 0.5442 0.5169 1422989 Maybridge4_002244 Clc1ccc(OC(=O)c2csc(n2)C3COc4ccccc4O3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F23 mock treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 -0.012 -0.0674 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 F24 mock treatment 0.111 0.249 0.33 0.111 0.199 0.19 0.25 0.258601825842697 0.10543043750406 0.364 0.9136 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G01 compound treatment 0.111 0.249 0.33 1.25 1.34 1.16 0.222 0.230601825842697 0.0940150028276267 0.9143 0.7571 1651892 Maybridge4_002245 CCCCC1(Cc2ccccc2)C(=O)Nc3ccccc3C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G02 compound treatment 0.1 0.238 0.32 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.3743 0.8208 3178468 Maybridge4_002246 CSc1nc(N/C=C(\C#N)/S(=O)(=O)c2ccccc2Cl)nc(n1)C3CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G03 compound treatment 2.222 2.36 2.0 -0.067 0.0208 0.02 -0.111 -0.102398174157303 -0.041747131002812 1.143 0.571 3063398 Maybridge4_002247 CC(=N)NC(=S)Nc1ccc(Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G04 compound treatment -0.3 -0.162 -0.22 -0.1 -0.0122 -0.01 -0.273 -0.264398174157303 -0.10779357448789 -0.1943 -0.8011 3178469 Maybridge4_002248 CSc1n[nH]c(NC(=O)Nc2ccccc2)c1S(=O)(=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G05 compound treatment 0.222 0.36 0.48 0.818 0.906 0.88 0.0 0.00860182584269665 0.00350691360733426 0.786 0.7858 3063400 Maybridge4_002249 CN(C)C(=O)Oc1ccnc(SCc2c(F)cccc2Cl)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G06 compound treatment 2.3 2.44 2.02 3.9 3.99 1.65 1.333 1.3416018258427 0.471975266675781 2.3894 0.9021 3178470 Maybridge4_002250 COc1ccc(cc1)c2n[nH]c(SC)c2C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G07 compound treatment -0.364 -0.226 -0.3 -0.538 -0.45 -0.44 -0.364 -0.355398174157303 -0.144893737186298 -0.51 -0.9272 3063401 Maybridge4_002251 Cc1ccc(COc2ccc(I)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G08 compound treatment -0.778 -0.64 -0.86 -0.667 -0.579 -0.56 -0.429 -0.420398174157303 -0.171393853399447 -0.9169 -0.8837 3178471 Maybridge4_002252 CSc1sc(C(=O)Nc2cccc(Cl)c2)c(c1C#N)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G09 compound treatment -0.308 -0.17 -0.23 -0.071 0.0168 0.02 4.143 4.1516018258427 0.688880280769389 0.2757 0.3799 1687124 Maybridge4_002253 CCN(CCS(=O)(=O)c1ccccc1)S(=O)(=O)c2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G10 compound treatment -0.044 0.0937 0.13 -0.322 -0.234 -0.23 1.311 1.3196018258427 0.468456966303217 0.2119 0.3958 3178472 Maybridge4_002254 COC(=O)c1scc(c1N)S(=O)(=O)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G11 compound treatment 0.043 0.181 0.24 0.5 0.588 0.57 0.778 0.786601825842697 0.320692919973945 0.6532 0.9378 1226475 Maybridge4_002255 NC(=O)c1nnc2cc(nn2c1N)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G12 compound treatment 6.692 6.83 2.54 3.0 3.09 1.54 2.25 2.2586018258427 0.579461528097461 2.6902 0.8894 1452741 Maybridge4_002256 Clc1ccc(cc1)S(=O)(=O)CCSc2ccccc2NC(=O)Nc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G13 compound treatment 1.625 1.76 1.82 0.154 0.242 0.23 0.222 0.230601825842697 0.0940150028276267 1.2385 0.6752 3063431 Maybridge4_002257 Fc1cccc(Cl)c1CN/C(=C(\N=C\c2cccs2)/C#N)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G14 compound treatment -0.111 0.0267 0.04 -0.375 -0.287 -0.28 -0.111 -0.102398174157303 -0.041747131002812 -0.164 -0.5788 3178473 Maybridge4_002258 Clc1cccc(Cl)c1CSc2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G15 compound treatment -0.333 -0.195 -0.26 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 -0.2014 -0.728 3178474 Maybridge4_002259 COc1ccc(/C=C(\C#N)/S(=O)(=O)c2ccc(Cl)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G16 compound treatment -0.1 0.0377 0.05 -0.125 -0.0372 -0.04 0.583 0.591601825842697 0.241192571334499 0.1476 0.5926 1133071 Maybridge4_002260 CNC(=O)Nc1ccccc1NC2=C(CSC2)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G17 compound treatment 0.1 0.238 0.32 0.5 0.588 0.57 0.3 0.308601825842697 0.125815142283405 0.5847 0.8807 3178475 Maybridge4_002261 CC1CN(CC(C)O1)/C=C(\C#N)/S(=O)(=O)c2ccc(Br)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G18 compound treatment 3.222 3.36 2.2 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 1.3474 0.6106 3063432 Maybridge4_002262 CS(=O)(=NS(=O)(=O)c1ccccc1C(F)(F)F)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G19 compound treatment -0.364 -0.226 -0.3 -0.571 -0.483 -0.47 -0.273 -0.264398174157303 -0.10779357448789 -0.507 -0.8935 1259331 Maybridge4_002263 COCc1cc(O)nc2n(C)nc(c3cccs3)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G20 compound treatment -0.474 -0.336 -0.45 -0.227 -0.139 -0.13 -0.333 -0.324398174157303 -0.132255220223104 -0.4137 -0.8485 3063433 Maybridge4_002264 CS/C(=C(/C#N)\S(=O)(=O)C(C)C)/N1CCCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G21 compound treatment 2.619 2.76 2.09 1.4 1.49 1.21 0.545 0.553601825842697 0.225700195702196 2.0377 0.839 3178476 Maybridge4_002265 CSc1c(C#N)c(nn1CC(=O)NN)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G22 compound treatment 0.833 0.971 1.3 -0.571 -0.483 -0.47 0.0 0.00860182584269665 0.00350691360733426 0.4811 0.3488 3063434 Maybridge4_002266 Cc1onc(c1C(=O)N=S(=O)(C)C)c2c(Cl)cccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G23 mock treatment 0.0 0.138 0.18 -0.4 -0.312 -0.3 0.0 0.00860182584269665 0.00350691360733426 -0.0662 -0.1871 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 G24 mock treatment 2.897 3.03 2.15 12.938 13.0 1.99 -0.444 -0.435398174157303 -0.177509264833251 2.2866 0.7795 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H01 compound treatment -0.4 -0.262 -0.35 -0.222 -0.134 -0.13 -0.182 -0.173398174157303 -0.0706934117894821 -0.3183 -0.8363 3178477 Maybridge4_002267 CCOC(=O)c1sc(SCc2ccccc2)c(c1n3cccc3)S(=O)(=O)C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H02 compound treatment 0.455 0.593 0.79 0.0 0.0878 0.09 -0.067 -0.0583981741573034 -0.0238085907969882 0.4928 0.6181 1259984 Maybridge4_002268 CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3-c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H03 compound treatment 4.556 4.69 2.37 3.375 3.46 1.59 5.375 5.3836018258427 0.728546974904119 2.7093 0.9189 3063436 Maybridge4_002269 CSc1sc(cc1S(=O)(=O)C(C)C)C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H04 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 -0.25 -0.241398174157303 -0.0984166102893915 -0.0876 -0.2772 3178558 Maybridge4_002270 COC(=O)c1sc(SCCOC(=O)c2ccccc2Cl)c3C(=O)CC(C)(C)Cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H05 compound treatment -0.273 -0.135 -0.18 -0.077 0.0108 0.01 0.0 0.00860182584269665 0.00350691360733426 -0.0963 -0.5317 3063438 Maybridge4_002271 CSc1sc(C#N)c(C)c1c2ccn(n2)C(=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H06 compound treatment 9.333 9.47 2.66 7.167 7.25 1.84 2.375 2.3836018258427 0.589989291242299 2.9376 0.8941 3178559 Maybridge4_002272 CSc1sc(C(=O)/C=C/N(C)C)c(c1C#N)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H07 compound treatment 0.417 0.555 0.74 -0.158 -0.0702 -0.07 0.111 0.119601825842697 0.0487609582174805 0.417 0.5589 1222048 Maybridge4_002273 CS(=O)c1sc(C(=O)OCc2ccccc2)c3CC(C)(C)CC(=O)c13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H08 compound treatment 2.143 2.28 1.98 2.0 2.09 1.37 1.0 1.0086018258427 0.411201009194237 2.1734 0.8891 3178560 Maybridge4_002274 CSc1sc(c2cc[nH]n2)c(c1C#N)c3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H09 compound treatment 0.263 0.401 0.54 0.25 0.338 0.33 0.143 0.151601825842697 0.0618071692762614 0.5338 0.8464 3178561 Maybridge4_002275 CC1(C)CC(=O)C=C(SCc2c(Cl)cccc2Cl)S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H10 compound treatment 3.941 4.08 2.31 4.0 4.09 1.65 2.261 2.2696018258427 0.580416875008304 2.6213 0.9051 1307156 Maybridge4_002276 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)C(=O)c4ccc(Cl)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H11 compound treatment 0.4 0.538 0.72 2.111 2.2 1.4 0.563 0.571601825842697 0.233038689422761 1.3559 0.8539 3063440 Maybridge4_002277 CSc1nnc(c2ccc(s2)S(=O)(=O)n3nc(C)cc3C)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H12 compound treatment -0.68 -0.542 -0.72 -0.286 -0.198 -0.19 -1.037 -1.0283981741573 -0.419271863516284 -0.7714 -0.8979 3178562 Maybridge4_002278 CCSc1nccc(n1)c2ccc3OC(C)(C)CCc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H13 compound treatment -0.444 -0.306 -0.41 -0.4 -0.312 -0.3 -0.185 -0.176398174157303 -0.0719164940762428 -0.4524 -0.8802 3063442 Maybridge4_002279 Cc1csc2sc(c(C)c12)c3ccnc(SCc4ccccc4)n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H14 compound treatment -0.2 -0.0623 -0.08 0.429 0.517 0.5 -0.1 -0.0913981741573034 -0.037262495951356 0.2193 0.4312 3178563 Maybridge4_002280 CCOC(=O)c1sc(/S(=N/C(=O)Nc2ccccc2Cl)/C)c3C=CCCc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H15 compound treatment 2.5 2.64 2.07 0.0 0.0878 0.09 1.7 1.7086018258427 0.522904722455046 1.5449 0.7237 1505800 Maybridge4_002281 COC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(s1)c2nnc(SC)n2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H16 compound treatment 1.111 1.25 1.58 2.786 2.87 1.51 3.0 3.0086018258427 0.633728996168941 2.1555 0.9445 3178564 Maybridge4_002282 FC(F)(F)c1ccc(nc1)S(=O)(=O)CCSc2ncccc2C(=O)NCc3ccccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H17 compound treatment -0.333 -0.195 -0.26 -0.5 -0.412 -0.4 -0.25 -0.241398174157303 -0.0984166102893915 -0.438 -0.8994 3178565 Maybridge4_002283 Clc1ccc(cc1)C2CC(=O)C=C(SCC(=O)c3ccccc3)S2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H18 compound treatment -0.545 -0.407 -0.54 -0.4 -0.312 -0.3 -0.3 -0.291398174157303 -0.118801315068737 -0.5575 -0.8793 3063443 Maybridge4_002284 C/C(=N\O)/c1ccc2OCCc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H19 compound treatment 8.857 8.99 2.64 6.563 6.65 1.82 2.8 2.8086018258427 0.621124280706909 2.9307 0.8982 3063445 Maybridge4_002285 CC1(C)CC(=O)c2c(SCC(=O)NN)sc(C#N)c2C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H20 compound treatment 1.25 1.39 1.66 -0.054 0.0338 0.03 -0.273 -0.264398174157303 -0.10779357448789 0.9134 0.5499 1254429 Maybridge4_002286 Cc1nn(C)c2ncc(C(=O)N)c(Oc3cccnc3)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H21 compound treatment 0.542 0.68 0.91 0.214 0.302 0.29 0.313 0.321601825842697 0.131115165526035 0.769 0.7982 3063446 Maybridge4_002287 CCOC(=O)c1sc(SC)c2c1CCCC32SCCS3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H22 compound treatment -1.067 -0.929 -1.24 -0.889 -0.801 -0.78 -0.937 -0.928398174157303 -0.378502453957594 -1.3836 -0.9147 1921420 Maybridge4_002288 OC(=O)/C=C/1\OC(=O)c2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H23 mock treatment 0.526 0.664 0.89 -0.407 -0.319 -0.31 -0.375 -0.366398174157303 -0.149378372237754 0.2475 0.2602 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 H24 mock treatment 0.048 0.186 0.25 -0.394 -0.306 -0.3 0.556 0.564601825842697 0.230184830753652 0.105 0.2335 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I01 compound treatment 0.357 0.495 0.66 0.0 0.0878 0.09 -0.043 -0.0343981741573033 -0.0140239325029026 0.4228 0.634 3178566 Maybridge4_002289 Cc1ccc(cc1)C(=O)OC[C@H]2O[C@@H](C[C@@H]2OC(=O)c3ccc(C)cc3)c4nnc5ncccn45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I02 compound treatment 0.444 0.582 0.78 0.385 0.473 0.46 0.5 0.508601825842697 0.207353961400786 0.833 0.8997 3178567 Maybridge4_002290 FC(F)(F)c1cc(N/C=C(\C#N)/S(=O)(=O)Cc2ccc(Cl)cc2)cc(c1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I03 compound treatment -0.25 -0.112 -0.15 -0.3 -0.212 -0.21 0.0 0.00860182584269665 0.00350691360733426 -0.2033 -0.7988 3063447 Maybridge4_002291 CCOC(=O)c1c(C)noc1c2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I04 compound treatment -0.086 0.0517 0.07 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.091 0.8302 3064096 Maybridge4_002292 CSc1sc(NC(=O)N2CCOCC2)c(c1C#N)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I05 compound treatment -0.111 0.0267 0.04 -0.1 -0.0122 -0.01 0.143 0.151601825842697 0.0618071692762614 0.0495 0.6841 3064097 Maybridge4_002293 CCOC(=O)/C=C/1\NC(=O)CS1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I06 compound treatment 0.25 0.388 0.52 1.692 1.78 1.3 0.556 0.564601825842697 0.230184830753652 1.1811 0.8342 3064098 Maybridge4_002294 CSc1[nH]nc(c1C#N)c2cccc(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I07 compound treatment 1.0 1.14 1.52 -0.083 0.00483 0.0 0.222 0.230601825842697 0.0940150028276267 0.935 0.6136 3064099 Maybridge4_002295 Fc1ccc(NC(=S)N(CCC#N)CC2CCCO2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I08 compound treatment 0.0 0.138 0.18 0.091 0.179 0.17 -0.273 -0.264398174157303 -0.10779357448789 0.144 0.5242 3064100 Maybridge4_002296 CSc1sc(C(=O)O)c(C)c1S(=O)(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I09 compound treatment 0.2 0.338 0.45 0.643 0.731 0.71 0.333 0.341601825842697 0.139269047437773 0.7496 0.881 1242964 Maybridge4_002297 Cc1nn(c(NC(=O)c2ccccc2)c1C#N)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I10 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0717 0.7771 3064101 Maybridge4_002298 CC(C)(C)S(=O)(=O)/C(=C/Nc1ccccn1)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I11 compound treatment -0.333 -0.195 -0.26 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.1617 -0.6169 1003716 Maybridge4_002299 Cc1ccc(cc1)S(=O)(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I12 compound treatment 0.5 0.638 0.85 -0.25 -0.162 -0.16 0.222 0.230601825842697 0.0940150028276267 0.4558 0.5228 3064102 Maybridge4_002300 COC(=O)c1scc(c1/N=C/N(C)C)S(=O)(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I13 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 0.56 0.568601825842697 0.231815607136 0.1774 0.5626 3178568 Maybridge4_002301 COc1cccc(c1)C(=O)/C=c/2\[nH]c(=O)\c(=C/c3cccs3)\s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I14 compound treatment 1.0 1.14 1.52 1.8 1.89 1.33 0.0 0.00860182584269665 0.00350691360733426 1.6453 0.8156 1621333 Maybridge4_002302 Cc1nccc(n1)c2cccc(NC(=O)Nc3ccccc3)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I15 compound treatment 1.435 1.57 1.74 0.3 0.388 0.38 0.222 0.230601825842697 0.0940150028276267 1.2765 0.7156 1156135 Maybridge4_002303 CC(C)(C)c1ccc(cc1)c2n[nH]c(NS(=O)(=O)c3ccccc3)c2Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I16 compound treatment 0.125 0.263 0.35 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.3159 0.7888 3064103 Maybridge4_002304 COC(=O)c1sc(SC)c(C#N)c1c2cccc(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I17 compound treatment 0.222 0.36 0.48 0.1 0.188 0.18 0.727 0.735601825842697 0.299900521099013 0.5558 0.9338 1665125 Maybridge4_002305 O=C(Nc1ccccc1)Nc2ccc(cc2)C3SCCS3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I18 compound treatment -0.125 0.0127 0.02 -0.147 -0.0592 -0.06 -0.3 -0.291398174157303 -0.118801315068737 -0.0919 -0.6909 3064104 Maybridge4_002306 O=S(=O)(C(=C1SCCCS1)C#N)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I19 compound treatment -0.25 -0.112 -0.15 0.063 0.151 0.15 -0.444 -0.435398174157303 -0.177509264833251 -0.1048 -0.3819 3178569 Maybridge4_002307 CSc1nc2cc(C)nn2c(c1C#N)c3ccc(cc3)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I20 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 -0.035 -0.0263981741573034 -0.0107623797382073 0.0983 0.533 3178570 Maybridge4_002308 Cc1ccc(cc1)S(=O)(=NC(=O)NC(=O)c2c(Cl)cccc2Cl)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I21 compound treatment 0.2 0.338 0.45 0.235 0.323 0.31 0.0 0.00860182584269665 0.00350691360733426 0.4431 0.807 3064105 Maybridge4_002309 CSc1nc(C)nc(N/C=C(\C#N)/S(=O)(=O)c2ccc(C)cc2)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I22 compound treatment -0.077 0.0607 0.08 -0.222 -0.134 -0.13 -0.125 -0.116398174157303 -0.0474548483410286 -0.0556 -0.3465 1118314 Maybridge4_002310 NNC(=O)c1csc(CS(=O)(=O)Cc2ccco2)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I23 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 I24 mock treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.028 0.2123 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J01 compound treatment 1.143 1.28 1.6 2.3 2.39 1.43 0.444 0.452601825842697 0.184523092047919 1.8595 0.8616 3064106 Maybridge4_002311 CSc1sc(c2n[nH]cc2Br)c3CC(C)(C)CC(=O)c13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J02 compound treatment 0.0 0.138 0.18 0.429 0.517 0.5 0.667 0.675601825842697 0.275438875363799 0.5542 0.9235 3178571 Maybridge4_002312 CSc1scc2CCc3cnc(SCC(=O)NCC=C)nc3-c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J03 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.083 -0.0743981741573033 -0.0303316963263787 0.0414 0.4504 3064107 Maybridge4_002313 CSc1sc(C#N)c2CC(CC(=O)c12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J04 compound treatment -0.286 -0.148 -0.2 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0633 -0.2936 3178572 Maybridge4_002314 NC(=S)c1cnn2c(cc(nc12)C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J05 compound treatment -0.286 -0.148 -0.2 -0.1 -0.0122 -0.01 0.222 0.230601825842697 0.0940150028276267 -0.067 -0.3048 3064108 Maybridge4_002315 COC(=O)c1sccc1N/C=C(\C#N)/S(=O)(=O)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J06 compound treatment -0.125 0.0127 0.02 -0.267 -0.179 -0.17 0.222 0.230601825842697 0.0940150028276267 -0.0361 -0.1822 3178573 Maybridge4_002316 CCOC(=O)c1sc(SC)c-2c1CCc3conc32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J07 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 0.1 0.108601825842697 0.0442763231660246 0.243 0.8999 3178574 Maybridge4_002317 Cc1nn(Cc2nnc(o2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c(C)c1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J08 compound treatment 0.375 0.513 0.69 1.0 1.09 1.05 0.273 0.281601825842697 0.114807401702559 1.0701 0.848 3064109 Maybridge4_002318 CCCS(=O)(=O)/C(=C/c1sccc1Oc2ccccc2)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J09 compound treatment 0.25 0.388 0.52 -0.167 -0.0792 -0.08 -0.111 -0.102398174157303 -0.041747131002812 0.2308 0.4393 3178575 Maybridge4_002319 Cc1ccc(cc1)S(=O)(=O)CCSC2=CC(=O)CC(C)(C)S2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J10 compound treatment -0.333 -0.195 -0.26 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 -0.1911 -0.7175 3064110 Maybridge4_002320 Clc1ccc(cc1)c2ccnc(SCCS(=O)(=O)c3ccc(Cl)cc3)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J11 compound treatment -0.222 -0.0843 -0.11 -0.222 -0.134 -0.13 -0.111 -0.102398174157303 -0.041747131002812 -0.1642 -0.9277 3178576 Maybridge4_002321 CSc1sc(C(=O)Sc2ccccc2)c-3c1S(=O)(=O)N(C)c4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J12 compound treatment 1.5 1.64 1.77 0.6 0.688 0.67 0.25 0.258601825842697 0.10543043750406 1.4664 0.7748 1454764 Maybridge4_002322 CCOC(=O)C1=C(Nc2ccc(OC(=O)C)cc2)C(=O)N(C1)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J13 compound treatment -0.125 0.0127 0.02 0.222 0.31 0.3 -0.222 -0.213398174157303 -0.0870011756129582 0.1328 0.4244 3178577 Maybridge4_002323 Cc1csc2sc(c(C)c12)c3ccnc(SCC(=O)c4ccccc4)n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J14 compound treatment 0.286 0.424 0.57 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.3222 0.5688 3178578 Maybridge4_002324 CCOC(=O)c1sc(/S(=N/S(=O)(=O)c2cccc(Cl)c2)/C)c3C=CCCc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J15 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 1.125 1.1336018258427 0.43606180569142 0.3107 0.6987 3064111 Maybridge4_002325 COc1cccc(NC(=S)N=S(=O)(C)c2ccccc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J16 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.286 -0.277398174157303 -0.11309359773052 0.0901 0.388 3178579 Maybridge4_002326 CCCCc1ccc(NC(=O)N=S2CCN(CC2)c3ncc(cc3Cl)C(F)(F)F)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J17 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 -0.065 -0.3631 3064112 Maybridge4_002327 Cc1nn(Cc2nnc(SCc3c(Cl)cccc3Cl)o2)c(C)c1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J18 compound treatment 0.889 1.03 1.37 5.0 5.09 1.73 0.375 0.383601825842697 0.156392199452423 1.8827 0.8498 3178580 Maybridge4_002328 C/S(=N/C(=O)Nc1ccc(Cl)cc1)/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J19 compound treatment -0.111 0.0267 0.04 0.2 0.288 0.28 0.111 0.119601825842697 0.0487609582174805 0.2097 0.7352 3064113 Maybridge4_002329 CS(=O)(=NS(=O)(=O)c1cc(cs1)S(=O)(=O)c2ccccc2)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J20 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 -0.125 -0.116398174157303 -0.0474548483410286 0.3908 0.6982 1183286 Maybridge4_002330 CN1c2ccsc2-c3nc(SCc4ccc(Cl)cc4)ncc3S1(=O)=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J21 compound treatment 0.786 0.924 1.23 3.143 3.23 1.56 -0.111 -0.102398174157303 -0.041747131002812 1.5913 0.7987 3064114 Maybridge4_002331 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)CCSc2ccc(cn2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J22 compound treatment 5.625 5.76 2.47 1.625 1.71 1.28 0.25 0.258601825842697 0.10543043750406 2.2225 0.7997 3178581 Maybridge4_002332 O=C(CCN1CCC(=N1)c2cccs2)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J23 mock treatment -0.273 -0.135 -0.18 0.286 0.374 0.36 -0.111 -0.102398174157303 -0.041747131002812 0.0805 0.1978 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 J24 mock treatment 0.048 0.186 0.25 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.2565 0.8164 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K01 compound treatment 1.375 1.51 1.72 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 0.9906 0.5775 3064115 Maybridge4_002333 C/C(=C\C#N)/Nc1c(C)n(C)n(c2ccccc2)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K02 compound treatment 2.333 2.47 2.03 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 1.1606 0.5719 3178657 Maybridge4_002334 CSc1sc(C(=O)O)c(c1C#N)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K03 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.1 -0.0913981741573034 -0.037262495951356 0.0718 0.3796 1629094 Maybridge4_002335 NC(=S)NN1C2CSC1CS2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K04 compound treatment -0.5 -0.362 -0.48 -0.333 -0.245 -0.24 -0.273 -0.264398174157303 -0.10779357448789 -0.4789 -0.8707 3178658 Maybridge4_002336 CSc1c(C#N)c(nn1C(=O)c2cccs2)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K05 compound treatment -0.222 -0.0843 -0.11 0.364 0.452 0.44 -0.2 -0.191398174157303 -0.0780319055100464 0.1425 0.3107 3178659 Maybridge4_002337 FC(F)(F)c1cccc(c1)S(=O)(=O)N2CCCN3C2c4ccccc4C3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K06 compound treatment 4.846 4.98 2.4 2.786 2.87 1.51 5.0 5.0086018258427 0.717962705295013 2.6752 0.9136 3064116 Maybridge4_002338 CSc1nc(/N=C/N(C)C)n2nc(cc2n1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K07 compound treatment 0.727 0.865 1.16 6.091 6.18 1.79 -0.091 -0.0823981741573033 -0.0335932490910739 1.6843 0.7888 3178660 Maybridge4_002339 CN(CCC#N)C(=S)Nc1ccc(F)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K08 compound treatment -0.429 -0.291 -0.39 -0.389 -0.301 -0.29 -0.273 -0.264398174157303 -0.10779357448789 -0.4554 -0.914 3064117 Maybridge4_002340 COC(=O)c1scc(C#N)c1/N=C/N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K09 compound treatment 8.158 8.3 2.61 2.429 2.52 1.46 0.333 0.341601825842697 0.139269047437773 2.4281 0.8116 1197958 Maybridge4_002341 CCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K10 compound treatment 0.067 0.205 0.27 0.667 0.755 0.73 -0.273 -0.264398174157303 -0.10779357448789 0.5177 0.6571 1372972 Maybridge4_002342 COc1ncccc1C(=O)Nc2ccc(F)cc2F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K11 compound treatment 2.222 2.36 2.0 0.176 0.264 0.26 0.357 0.365601825842697 0.149053705731859 1.389 0.6866 3178661 Maybridge4_002343 CC(=O)Nc1c(Br)c(nn1c2ccccc2)C3CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K12 compound treatment -0.312 -0.174 -0.23 -0.4 -0.312 -0.3 -0.222 -0.213398174157303 -0.0870011756129582 -0.3593 -0.9178 3064118 Maybridge4_002344 O=S(=O)(/C(=C/c1ccc(\C=C(/C#N)\S(=O)(=O)c2ccccc2)cc1)/C#N)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K13 compound treatment 0.0 0.138 0.18 -0.065 0.0228 0.02 0.111 0.119601825842697 0.0487609582174805 0.1472 0.7678 3178662 Maybridge4_002345 Oc1c2CN(C3CCCCC3)C(=O)c2nc4cc(nn14)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K14 compound treatment 0.0 0.138 0.18 0.375 0.463 0.45 0.2 0.208601825842697 0.0850457327247149 0.4141 0.8419 1503351 Maybridge4_002346 CNC(=O)Nc1cccc(c1)c2ccnc(C)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K15 compound treatment 0.333 0.471 0.63 -0.182 -0.0942 -0.09 0.222 0.230601825842697 0.0940150028276267 0.3649 0.5678 3178663 Maybridge4_002347 Clc1ccc(cc1)S(=O)(=O)/C(=C/c2ccccc2Cl)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K16 compound treatment 2.375 2.51 2.04 0.111 0.199 0.19 0.7 0.708601825842697 0.288892780518166 1.4553 0.7035 1326810 Maybridge4_002348 CC(C)S(=O)(=O)c1cnc(nc1N)N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K17 compound treatment 2.1 2.24 1.97 1.9 1.99 1.35 1.455 1.4636018258427 0.490439007653642 2.1992 0.9024 3064119 Maybridge4_002349 CNC(=O)Nc1ccc(cc1)C2SCCS2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K18 compound treatment -0.455 -0.317 -0.42 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.3335 -0.7374 1218060 Maybridge4_002350 CCOC(=O)c1cnc2c(csc2c1Sc3ccc(Cl)cc3)S(=O)(=O)C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K19 compound treatment -0.364 -0.226 -0.3 -0.583 -0.495 -0.48 -0.25 -0.241398174157303 -0.0984166102893915 -0.5083 -0.8834 3064120 Maybridge4_002351 CSc1nc2cc(C)nn2c(c3ccco3)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K20 compound treatment -0.154 -0.0163 -0.02 0.188 0.276 0.27 -0.5 -0.491398174157303 -0.200340134186117 0.0259 0.0775 1209169 Maybridge4_002352 CS(=O)N(C(=O)c1scc(c1C)S(=O)(=O)c2ccc(Cl)cc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K21 compound treatment 4.813 4.95 2.4 1.833 1.92 1.33 0.556 0.564601825842697 0.230184830753652 2.2873 0.8307 1134325 Maybridge4_002353 COCc1cc(OC(=O)N(C)C)nc2n(C)nc(c3cccs3)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K22 compound treatment 1.188 1.33 1.63 1.414 1.5 1.21 0.167 0.175601825842697 0.0715918275703471 1.6813 0.8279 1310626 Maybridge4_002354 CCOC(=O)CSc1sc(C(=O)OCC)c-2c1S(=O)(=O)N(C)c3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K23 mock treatment -0.36 -0.222 -0.3 -0.194 -0.106 -0.1 -0.578 -0.569398174157303 -0.232140273641896 -0.365 -0.9337 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 K24 mock treatment 0.316 0.454 0.61 0.286 0.374 0.36 -0.1 -0.0913981741573034 -0.037262495951356 0.5376 0.7601 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L01 compound treatment 2.778 2.92 2.13 1.889 1.98 1.35 3.8 3.8086018258427 0.674753860893377 2.3948 0.919 3064121 Maybridge4_002355 CSc1sc(c2ccn(n2)C(=O)Nc3ccccc3)c4CC(C)(C)CC(=O)c14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L02 compound treatment 1.0 1.14 1.52 0.857 0.945 0.91 0.909 0.917601825842697 0.374100846495829 1.6222 0.8944 3178664 Maybridge4_002356 CS(=O)(=N/C=C(\C#N)/S(=O)(=O)c1ccc(cn1)C(F)(F)F)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L03 compound treatment 4.111 4.25 2.33 0.0 0.0878 0.09 1.909 1.9176018258427 0.546660017767646 1.7072 0.7143 3064122 Maybridge4_002357 CSc1sc(C#N)c(C)c1C(=O)/C=C/N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L04 compound treatment -0.333 -0.195 -0.26 -0.125 -0.0372 -0.04 -0.273 -0.264398174157303 -0.10779357448789 -0.2337 -0.8209 3178665 Maybridge4_002358 CCOC(=O)c1sc(SCCS(=O)(=O)c2ccc(Cl)cc2)c3C(=O)CCCc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L05 compound treatment 0.182 0.32 0.43 0.133 0.221 0.21 0.0 0.00860182584269665 0.00350691360733426 0.3722 0.7789 1438715 Maybridge4_002359 Cc1c(C=C)c(sc1C(=O)Oc2ccccc2)S(=O)(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L06 compound treatment -0.385 -0.247 -0.33 -0.214 -0.126 -0.12 -0.727 -0.718398174157303 -0.292886693884344 -0.4305 -0.9394 3178666 Maybridge4_002360 CC1(C)CC(=O)c2c(SCCOC(=O)c3ccccc3Cl)sc(C#N)c2C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L07 compound treatment -0.4 -0.262 -0.35 -0.562 -0.474 -0.46 -0.2 -0.191398174157303 -0.0780319055100464 -0.5126 -0.8793 3064123 Maybridge4_002361 Cc1nn(Cc2nc(cs2)C(C)(C)C)c(C)c1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L08 compound treatment -0.125 0.0127 0.02 -0.214 -0.126 -0.12 0.0 0.00860182584269665 0.00350691360733426 -0.0587 -0.4759 1009905 Maybridge4_002362 CC(=O)Nc1ccc(Br)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L09 compound treatment -0.727 -0.589 -0.79 -0.333 -0.245 -0.24 -0.278 -0.269398174157303 -0.109832044965825 -0.6553 -0.7894 3178667 Maybridge4_002363 CSc1sc(c2CCCC(=O)c12)c3ccnc(SCC(=O)c4ccc(Cl)cc4)n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L10 compound treatment -0.714 -0.576 -0.77 -0.733 -0.645 -0.62 -0.929 -0.920398174157303 -0.375240901192899 -1.0221 -0.9638 3064124 Maybridge4_002364 O=S1(=O)CC=C(C1)Sc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L11 compound treatment 0.952 1.09 1.46 0.913 1.0 0.97 1.765 1.7736018258427 0.530639663002076 1.7069 0.9336 3178668 Maybridge4_002365 Cc1cc(C)n(CCS(=O)(=O)c2ccc(Cl)cc2)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L12 compound treatment 0.346 0.484 0.65 7.5 7.59 1.86 0.633 0.641601825842697 0.261577276113844 1.5956 0.8049 3064125 Maybridge4_002366 Clc1ccc(cc1)C(=O)Nc2cc(cs2)S(=O)(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L13 compound treatment 0.3 0.438 0.59 -0.1 -0.0122 -0.01 0.714 0.722601825842697 0.294600497856383 0.5011 0.7648 3178669 Maybridge4_002367 Cc1csc2sc(c(C)c12)c3ccnc(SCC(=O)NCc4ccccc4)n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L14 compound treatment -0.111 0.0267 0.04 0.44 0.528 0.51 0.1 0.108601825842697 0.0442763231660246 0.3412 0.6636 1344584 Maybridge4_002368 COC(=O)c1c(C)n2CSCc2c1C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L15 compound treatment 0.0 0.138 0.18 -0.154 -0.0662 -0.06 -0.444 -0.435398174157303 -0.177509264833251 -0.0332 -0.126 3178670 Maybridge4_002369 CN(C)/C=C/C(=O)c1ccsc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L16 compound treatment 1.333 1.47 1.7 0.333 0.421 0.41 2.364 2.3726018258427 0.589090911351572 1.5548 0.8443 1542795 Maybridge4_002370 CCCCc1ccc(NC(=O)N=S2CCN(CC2)C(=O)c3ccc(Cl)cc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L17 compound treatment 0.182 0.32 0.43 2.2 2.29 1.41 -0.125 -0.116398174157303 -0.0474548483410286 1.0361 0.7007 1463535 Maybridge4_002371 CN1c2sc(C)c(C)c2C(=C(C(=O)Nc3ccc(Cl)cc3)S1(=O)=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L18 compound treatment 6.111 6.25 2.5 5.5 5.59 1.76 -0.2 -0.191398174157303 -0.0780319055100464 2.4159 0.7896 1537505 Maybridge4_002372 Cc1occc1C(=O)C(=C(NCc2cccnc2)NCc3cccnc3)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L19 compound treatment 0.0 0.138 0.18 -0.412 -0.324 -0.31 1.875 1.8836018258427 0.543007992127937 0.2385 0.3649 3064207 Maybridge4_002373 CS(=O)(=O)c1cc2cc(Cl)ccc2oc1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L20 compound treatment 2.5 2.64 2.07 1.762 1.85 1.32 2.636 2.6446018258427 0.609877107934869 2.3057 0.9129 3064208 Maybridge4_002374 FC(F)(F)c1ccc(SC(=O)c2csc(n2)C3COc4ccccc4O3)nc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L21 compound treatment -0.842 -0.704 -0.94 1.182 1.27 1.13 2.538 2.5466018258427 0.602716044441423 0.4574 0.2876 3064209 Maybridge4_002375 CN(C)/C=N/C(=O)c1sc(c2C=CCCc12)S(=O)(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L22 compound treatment 0.308 0.446 0.6 -0.25 -0.162 -0.16 3.786 3.7946018258427 0.674139943126594 0.6425 0.7035 1320320 Maybridge4_002376 O=C(C1Cc2ccccc2C1)N3CCOCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L23 mock treatment 0.0 0.138 0.18 0.214 0.302 0.29 -0.05 -0.0413981741573034 -0.0168777911720109 0.2653 0.7671 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 L24 mock treatment 0.2 0.338 0.45 0.121 0.209 0.2 0.1 0.108601825842697 0.0442763231660246 0.4029 0.8114 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M01 compound treatment 0.125 0.263 0.35 0.214 0.302 0.29 3.056 3.0646018258427 0.637060918022739 0.7393 0.943 3064210 Maybridge4_002377 OC(=O)c1ccc2ccccc2c1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M02 compound treatment 0.75 0.888 1.19 0.818 0.906 0.88 0.667 0.675601825842697 0.275438875363799 1.3505 0.8997 3064211 Maybridge4_002378 Clc1ccc(cc1)S(=O)(=O)/C(=C/Nc2cccc(Cl)c2)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M03 compound treatment -0.625 -0.487 -0.65 -0.25 -0.162 -0.16 -0.25 -0.241398174157303 -0.0984166102893915 -0.5236 -0.7731 3178671 Maybridge4_002379 COC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M04 compound treatment 0.5 0.638 0.85 0.125 0.213 0.21 0.059 0.0676018258426967 0.0275608652469615 0.627 0.7146 3178672 Maybridge4_002380 CCOC(=O)/C(=C\Nc1ccc(F)c(Cl)c1)/S(=O)(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M05 compound treatment -0.125 0.0127 0.02 -0.214 -0.126 -0.12 0.0 0.00860182584269665 0.00350691360733426 -0.0587 -0.4759 3064212 Maybridge4_002381 Clc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M06 compound treatment -0.222 -0.0843 -0.11 0.111 0.199 0.19 -0.111 -0.102398174157303 -0.041747131002812 0.022 0.0969 3064213 Maybridge4_002382 NNC(=O)CS(=O)(=O)c1ccc(Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M07 compound treatment 0.5 0.638 0.85 0.727 0.815 0.79 0.625 0.633601825842697 0.258315723349149 1.0968 0.9218 3178673 Maybridge4_002383 Cc1cc(C)cc(NC(=S)Nc2cc(C)cc(C)c2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M08 compound treatment -0.222 -0.0843 -0.11 -0.364 -0.276 -0.27 0.1 0.108601825842697 0.0442763231660246 -0.1939 -0.6605 3178674 Maybridge4_002384 Clc1ccc(SCC(=O)Nc2cscc2S(=O)(=O)c3ccc(Cl)cc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M09 compound treatment 1.429 1.57 1.74 0.25 0.338 0.33 0.333 0.341601825842697 0.139269047437773 1.2732 0.7174 1165743 Maybridge4_002385 CCN(CCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M10 compound treatment 1.875 2.01 1.9 1.778 1.87 1.32 0.25 0.258601825842697 0.10543043750406 1.9213 0.8289 3178675 Maybridge4_002386 Clc1ccccc1NC(=S)Nc2cscc2S(=O)(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M11 compound treatment 0.545 0.683 0.91 0.333 0.421 0.41 0.333 0.341601825842697 0.139269047437773 0.8425 0.835 1302916 Maybridge4_002387 CC(C)(C)n1nc(cc1NC(=O)Nc2ccccc2)C3CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M12 compound treatment 0.4 0.538 0.72 0.0 0.0878 0.09 0.444 0.452601825842697 0.184523092047919 0.5706 0.7639 3178676 Maybridge4_002388 COC(=O)c1sc(SC)c(c1C)c2ccn(n2)S(=O)(=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M13 compound treatment -0.125 0.0127 0.02 -0.417 -0.329 -0.32 -0.263 -0.254398174157303 -0.103716633532021 -0.2341 -0.6976 3064215 Maybridge4_002389 COc1c(Cl)scc1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M14 compound treatment 0.75 0.888 1.19 0.5 0.588 0.57 2.25 2.2586018258427 0.579461528097461 1.3483 0.9376 3178677 Maybridge4_002390 CC(C)S(=O)(=O)c1csc(C(=O)NN)c1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M15 compound treatment 2.563 2.7 2.08 0.0 0.0878 0.09 0.625 0.633601825842697 0.258315723349149 1.4002 0.6669 1619049 Maybridge4_002391 CC(C)(C)c1ccc(cc1)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M16 compound treatment 2.375 2.51 2.04 -0.2 -0.112 -0.11 -0.045 -0.0363981741573033 -0.0148393206940764 1.1061 0.5416 3178678 Maybridge4_002392 CSc1sc(C(=O)O)c(I)c1S(=O)(=O)C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M17 compound treatment -0.125 0.0127 0.02 1.083 1.17 1.09 0.111 0.119601825842697 0.0487609582174805 0.6674 0.6115 3178679 Maybridge4_002393 CC(C)(C)c1ccc(cc1)C(=O)C(=C2SCCCS2)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M18 compound treatment 0.0 0.138 0.18 0.083 0.171 0.17 -0.222 -0.213398174157303 -0.0870011756129582 0.1515 0.5777 3064216 Maybridge4_002394 CS(=O)(=NC(=O)Nc1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M19 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 3178680 Maybridge4_002395 CSc1nc2cc(C)nn2c(c1C#N)c3ccccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M20 compound treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 -0.0231 -0.183 1447748 Maybridge4_002396 Clc1ccccc1c2csc(CS(=O)(=O)c3cccs3)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M21 compound treatment -0.1 0.0377 0.05 -0.182 -0.0942 -0.09 -0.125 -0.116398174157303 -0.0474548483410286 -0.051 -0.4451 3178681 Maybridge4_002397 CSc1nc(N)n2nc(cc2n1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M22 compound treatment 0.333 0.471 0.63 -0.1 -0.0122 -0.01 -0.111 -0.102398174157303 -0.041747131002812 0.3324 0.527 3178753 Maybridge4_002398 CN(C)/C=C/C(=O)c1sc(SCc2ccc(Cl)cc2)c3C(=O)CC(C)(C)Cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M23 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.0581 0.3003 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 M24 mock treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 0.273 0.281601825842697 0.114807401702559 0.0673 0.4069 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N01 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.1103 0.5078 3064217 Maybridge4_002399 CCOC(=O)c1sc2sc(C(=O)OCC)c(c3ccc(Cl)cc3)c2c1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N02 compound treatment 0.429 0.567 0.76 0.125 0.213 0.21 0.111 0.119601825842697 0.0487609582174805 0.5845 0.7431 3064244 Maybridge4_002400 CCOC(=O)NS(=O)(=O)c1ccc(s1)c2cc(n(C)n2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N03 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 -0.333 -0.324398174157303 -0.132255220223104 0.1195 0.2991 3064245 Maybridge4_002401 CSc1scc2CC(C)(C)CC(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N04 compound treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 -0.3 -0.291398174157303 -0.118801315068737 -0.1682 -0.8727 3064246 Maybridge4_002402 CC1(C)CCc2cc(ccc2O1)C3SCCS3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N05 compound treatment 0.286 0.424 0.57 -0.222 -0.134 -0.13 0.625 0.633601825842697 0.258315723349149 0.4011 0.6308 3064248 Maybridge4_002403 Cc1nn(CC(=S)N)c(C)c1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N06 compound treatment 0.778 0.916 1.22 -0.417 -0.329 -0.32 -0.111 -0.102398174157303 -0.041747131002812 0.4986 0.394 1138975 Maybridge4_002404 CC(C)S(=O)(=O)c1cscc1N2C(=O)c3ccccc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N07 compound treatment 0.111 0.249 0.33 0.3 0.388 0.38 0.7 0.708601825842697 0.288892780518166 0.5755 0.9944 3064249 Maybridge4_002405 Fc1cccc(NC(=S)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc3cccs3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N08 compound treatment 2.0 2.14 1.94 1.7 1.79 1.3 -0.021 -0.0123981741573034 -0.0050546623999907 1.8676 0.7997 3064250 Maybridge4_002406 Clc1ccc(C(=O)C2C(=O)CCC(C2=O)c3ccccc3)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N09 compound treatment -0.033 0.105 0.14 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 0.0811 0.5788 3064251 Maybridge4_002407 CSc1sc(c2CC(C)(C)CC(=O)c12)c3ccnc(SCC(=O)C(C)(C)C)n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N10 compound treatment 4.667 4.8 2.38 5.25 5.34 1.75 -0.25 -0.241398174157303 -0.0984166102893915 2.3289 0.7873 1318871 Maybridge4_002408 Cn1ccnc1SCCS(=O)(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N11 compound treatment 7.5 7.64 2.58 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 1.5735 0.6097 1250473 Maybridge4_002409 CCOC(=O)c1sc(SCc2ccccc2)c3c1-c4sccc4N(C)S3(=O)=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N12 compound treatment 0.455 0.593 0.79 -0.4 -0.312 -0.3 -0.405 -0.396398174157303 -0.161609195105362 0.1896 0.2196 3064253 Maybridge4_002410 FC(F)(F)c1cc(cc(c1)S(=O)(=O)/N=S\2/CCC3(C2)OCCO3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N13 compound treatment -0.143 -0.00531 -0.01 -0.25 -0.162 -0.16 -0.375 -0.366398174157303 -0.149378372237754 -0.181 -0.8347 1662782 Maybridge4_002411 CSc1sc(c2nc(cs2)C(C)(C)C)c3CCCC(=O)c13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N14 compound treatment 0.429 0.567 0.76 0.714 0.802 0.78 0.0 0.00860182584269665 0.00350691360733426 0.8876 0.8183 1607185 Maybridge4_002412 Clc1ccc(cc1)C(=O)N=S2CCN(CC2)C(=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N15 compound treatment 0.0 0.138 0.18 -0.75 -0.662 -0.64 0.0 0.00860182584269665 0.00350691360733426 -0.2619 -0.3926 3178754 Maybridge4_002413 COC(=O)C1=C(CSC1)Nc2ccc(OC(=O)c3cccc(c3)C(F)(F)F)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N16 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 -0.182 -0.173398174157303 -0.0706934117894821 0.3075 0.5803 1495489 Maybridge4_002414 Clc1ccc(OC(=O)c2cccnc2SCCS(=O)(=O)c3ccccc3)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N17 compound treatment 0.5 0.638 0.85 0.273 0.361 0.35 0.4 0.408601825842697 0.166584551842096 0.79 0.8439 3178755 Maybridge4_002415 CSc1sc(C(=O)NN)c2CCC=Cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N18 compound treatment 0.75 0.888 1.19 0.909 0.997 0.97 0.222 0.230601825842697 0.0940150028276267 1.2966 0.8461 3178756 Maybridge4_002416 CS(=O)(=NS(=O)(=O)c1cccs1)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N19 compound treatment -0.125 0.0127 0.02 0.182 0.27 0.26 0.111 0.119601825842697 0.0487609582174805 0.1888 0.7089 3064254 Maybridge4_002417 CS(=O)(=O)/C(=C/Nc1cnccn1)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N20 compound treatment 0.625 0.763 1.02 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.6136 0.5993 1627111 Maybridge4_002418 O=C(SCc1cccs1)c2csc(n2)C3COc4ccccc4O3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N21 compound treatment 1.5 1.64 1.77 1.75 1.84 1.31 0.111 0.119601825842697 0.0487609582174805 1.807 0.8203 3064255 Maybridge4_002419 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)CCN2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N22 compound treatment 2.364 2.5 2.04 1.3 1.39 1.18 1.286 1.2946018258427 0.464383901072746 2.1226 0.8856 3178757 Maybridge4_002420 Clc1ccc(cc1)c2cc(NC(=O)C3Cc4ccccc4C3)[nH]n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N23 mock treatment 0.273 0.411 0.55 0.125 0.213 0.21 -0.111 -0.102398174157303 -0.041747131002812 0.4118 0.7005 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 N24 mock treatment -0.273 -0.135 -0.18 0.111 0.199 0.19 -0.379 -0.370398174157303 -0.151009148620102 -0.0805 -0.2644 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O01 compound treatment 0.444 0.582 0.78 6.059 6.15 1.79 0.182 0.190601825842697 0.0777072390041506 1.5292 0.7817 1259648 Maybridge4_002421 COc1ccc(NC(=O)C(C(=O)Nc2ccc(OC)cc2)C3(CC4CC5CC(C4)C3)C5)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O02 compound treatment 0.154 0.292 0.39 -0.375 -0.287 -0.28 0.154 0.162601825842697 0.0662918043277173 0.1029 0.2127 3064256 Maybridge4_002422 FC(F)(F)c1cc(N/C=C(\C#N)/S(=O)(=O)c2ccccn2)cc(c1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O03 compound treatment 3.0 3.14 2.17 -0.2 -0.112 -0.11 0.143 0.151601825842697 0.0618071692762614 1.2241 0.5639 1743228 Maybridge4_002423 Cc1ccc(Nc2cc(O)nn2C)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O04 compound treatment 0.556 0.694 0.93 -0.3 -0.212 -0.21 -0.273 -0.264398174157303 -0.10779357448789 0.3545 0.3709 3064257 Maybridge4_002424 CCn1c(S)nc2ccccc2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O05 compound treatment -0.25 -0.112 -0.15 -0.364 -0.276 -0.27 -0.545 -0.536398174157303 -0.218686368487528 -0.3673 -0.9752 3178758 Maybridge4_002425 Cc1c(C)c(C)c(CSc2ccccc2N)c(C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O06 compound treatment 4.6 4.74 2.38 3.091 3.18 1.56 0.3 0.308601825842697 0.125815142283405 2.344 0.824 3064258 Maybridge4_002426 CS/C(=C(\C#N)/C(=O)C1CC1)/N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O07 compound treatment 0.1 0.238 0.32 -0.364 -0.276 -0.27 -0.182 -0.173398174157303 -0.0706934117894821 -0.0118 -0.0279 1286597 Maybridge4_002427 O=S(=O)(CCN1CCSCC1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O08 compound treatment -0.133 0.00469 0.01 -0.421 -0.333 -0.32 -0.067 -0.0583981741573034 -0.0238085907969882 -0.1964 -0.607 3064259 Maybridge4_002428 Clc1ccccc1C(=O)Nc2cscc2S(=O)(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O09 compound treatment -0.062 0.0757 0.1 0.563 0.651 0.63 -0.143 -0.134398174157303 -0.0547933420615929 0.3906 0.6098 3178759 Maybridge4_002429 O=S(=O)(CCSc1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O10 compound treatment -0.462 -0.324 -0.43 -0.273 -0.185 -0.18 -0.167 -0.158398174157303 -0.0645780003556786 -0.3911 -0.8259 1558086 Maybridge4_002430 COC(=O)C1=C(CSC1)Nc2ccc(F)cc2F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O11 compound treatment -0.4 -0.262 -0.35 -0.607 -0.519 -0.5 -0.286 -0.277398174157303 -0.11309359773052 -0.558 -0.8953 3064260 Maybridge4_002431 Cc1cc(C)n2nc(cc2n1)c3ccc(cc3)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O12 compound treatment 2.467 2.6 2.06 1.9 1.99 1.35 0.8 0.808601825842697 0.329662190076857 2.1593 0.8688 3178760 Maybridge4_002432 CC(C)S(=O)(=O)c1csc(C(=O)OCC(=O)c2ccc(Cl)cc2)c1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O13 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.4233 0.612 3064262 Maybridge4_002433 Clc1ccc(cc1)S(=O)(=O)/C(=C/N2CCCCC2)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O14 compound treatment 0.111 0.249 0.33 0.273 0.361 0.35 -0.1 -0.0913981741573034 -0.037262495951356 0.3721 0.7693 3178761 Maybridge4_002434 Fc1ccc(NC(=O)c2cccnc2Sc3cccs3)c(F)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O15 compound treatment 1.444 1.58 1.75 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 1.0029 0.5746 3064263 Maybridge4_002435 Nc1nc(Sc2ccc(Cl)cc2)c(C#N)c(c1C#N)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O16 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 0.364 0.372601825842697 0.151907564400967 0.629 0.7229 3178762 Maybridge4_002436 CSc1scc(c1C#N)c2cc(Cl)cc(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O17 compound treatment 0.222 0.36 0.48 0.5 0.588 0.57 -0.182 -0.173398174157303 -0.0706934117894821 0.5654 0.7554 3064280 Maybridge4_002437 O=C(C(=C1SCCCS1)C#N)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O18 compound treatment -0.5 -0.362 -0.48 -0.615 -0.527 -0.51 -0.333 -0.324398174157303 -0.132255220223104 -0.6507 -0.9088 3064281 Maybridge4_002438 CN(/N=C(\C#N)/C(=O)C1CC1)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O19 compound treatment -0.091 0.0467 0.06 0.0 0.0878 0.09 -0.4 -0.391398174157303 -0.159570724627427 -0.007 -0.0366 1358615 Maybridge4_002439 COCc1cc(OC(=O)N(C)C)nc2n(C)nc(C)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O20 compound treatment 3.941 4.08 2.31 0.227 0.315 0.3 0.0 0.00860182584269665 0.00350691360733426 1.5089 0.6489 1379175 Maybridge4_002440 Cn1ccc(n1)c2cccc(NC(=O)Nc3ccccc3)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O21 compound treatment 1.071 1.21 1.56 3.357 3.44 1.59 0.364 0.372601825842697 0.151907564400967 1.9073 0.8538 3064282 Maybridge4_002441 CSc1c(C#N)c(nn1CNC(=O)Nc2ccccc2C(F)(F)F)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O22 compound treatment 1.481 1.62 1.76 0.167 0.255 0.25 0.846 0.854601825842697 0.348416118473854 1.3601 0.7508 3064283 Maybridge4_002442 CCOC(=O)c1sc(SCc2c(Cl)cccc2Cl)c(c1N)S(=O)(=O)C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O23 mock treatment -0.312 -0.174 -0.23 -0.414 -0.326 -0.32 0.091 0.0996018258426967 0.0406070763057424 -0.2934 -0.7437 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 O24 mock treatment 0.438 0.576 0.77 0.2 0.288 0.28 0.0 0.00860182584269665 0.00350691360733426 0.6072 0.7419 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P01 compound treatment 0.333 0.471 0.63 -0.111 -0.0232 -0.02 0.8 0.808601825842697 0.329662190076857 0.5406 0.7607 3064285 Maybridge4_002443 Nc1c(C#N)sc2sc(C#N)c(c3ccco3)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P02 compound treatment 1.778 1.92 1.87 -0.111 -0.0232 -0.02 1.778 1.7866018258427 0.532147374247189 1.3744 0.7066 3064286 Maybridge4_002444 CC(C)(C)c1ncc(c(N)n1)S(=O)(=O)c2ccc(cn2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P03 compound treatment -0.111 0.0267 0.04 -0.25 -0.162 -0.16 0.111 0.119601825842697 0.0487609582174805 -0.0419 -0.2491 3178763 Maybridge4_002445 CCOC(=O)c1sc(SC)c2C(=O)CC(Cc12)c3ccc(OC)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P04 compound treatment -0.364 -0.226 -0.3 -0.045 0.0428 0.04 -0.636 -0.627398174157303 -0.255786531185936 -0.2984 -0.7491 3178764 Maybridge4_002446 CCOC(=O)c1sc(Sc2ccc(cn2)C(F)(F)F)c3C(=O)CC(C)(C)Cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P05 compound treatment 3.8 3.94 2.29 -0.8 -0.712 -0.69 0.0 0.00860182584269665 0.00350691360733426 0.9245 0.387 1299033 Maybridge4_002447 CS(=O)(=O)c1sc(C(=O)O)c2CCC=Cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P06 compound treatment -0.355 -0.217 -0.29 -0.588 -0.5 -0.48 -0.444 -0.435398174157303 -0.177509264833251 -0.5498 -0.9288 1436320 Maybridge4_002448 Cc1cc(C)n(n1)c2ncc(c(N)n2)S(=O)(=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P07 compound treatment -1.143 -1.01 -1.34 -0.947 -0.859 -0.83 -0.222 -0.213398174157303 -0.0870011756129582 -1.3064 -0.8253 3178765 Maybridge4_002449 CSc1scc2CCc3cn(nc3-c12)C(=O)c4cccc(c4)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P08 compound treatment 2.7 2.84 2.11 2.056 2.14 1.39 1.786 1.7946018258427 0.533068881203044 2.3258 0.9015 3178766 Maybridge4_002450 CS(=O)(=NC(=O)NC(=O)c1ccc(Cl)cc1)c2ccc(cn2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P09 compound treatment -0.25 -0.112 -0.15 0.4 0.488 0.47 -0.737 -0.728398174157303 -0.296963634840213 0.0146 0.0252 3064288 Maybridge4_002451 O=S(=O)(N1CCCCC1)c2ccc(s2)c3ccccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P10 compound treatment 1.063 1.2 1.56 8.545 8.63 1.89 14.182 14.1906018258427 0.841232825614029 2.4768 0.9562 3064289 Maybridge4_002452 COC(=O)c1cnc(S)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P11 compound treatment 1.6 1.74 1.81 1.571 1.66 1.26 1.643 1.6516018258427 0.515839274984619 2.0708 0.9143 3178767 Maybridge4_002453 FC(F)(F)c1cc(NC(=S)NC(=O)Oc2ccccc2)cc(c1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P12 compound treatment -0.412 -0.274 -0.37 -0.488 -0.4 -0.39 -0.481 -0.472398174157303 -0.192593946369966 -0.5466 -0.9637 3064290 Maybridge4_002454 Cc1ccc(SCC(=O)c2ccc(CC(=O)O)s2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P13 compound treatment 0.333 0.471 0.63 0.176 0.264 0.26 0.583 0.591601825842697 0.241192571334499 0.65 0.902 3178768 Maybridge4_002455 CS(=O)(=NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P14 compound treatment 0.444 0.582 0.78 0.0 0.0878 0.09 1.429 1.4376018258427 0.486645883289514 0.779 0.8456 3064291 Maybridge4_002456 CN(C)/C=C/C(=O)c1ccc2OCCc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P15 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.128 0.6145 3178769 Maybridge4_002457 Cc1cc2ncc(c(C)n2n1)c3ccnc(SCc4c(Cl)cccc4Cl)n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P16 compound treatment -0.083 0.0547 0.07 0.5 0.588 0.57 -0.3 -0.291398174157303 -0.118801315068737 0.3022 0.5157 3064292 Maybridge4_002458 CS(=O)(=O)CCSc1ncccc1C(=O)NCc2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P17 compound treatment -0.091 0.0467 0.06 -0.154 -0.0662 -0.06 -0.062 -0.0533981741573034 -0.0217701203190537 -0.0135 -0.1469 1476633 Maybridge4_002459 CCOC(=O)c1sc(N2CCCCC2)c3C(=O)CC(C)(C)Cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P18 compound treatment -0.364 -0.226 -0.3 -0.6 -0.512 -0.5 -0.364 -0.355398174157303 -0.144893737186298 -0.5446 -0.9097 3064293 Maybridge4_002460 OC(=O)C1Cc2ccccc2C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P19 compound treatment 0.348 0.486 0.65 5.75 5.84 1.78 1.4 1.4086018258427 0.482326928496085 1.6794 0.8601 3178770 Maybridge4_002461 FC(F)(F)c1ccc(nc1)S(=O)(=O)/C(=C/Nc2cnccn2)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P20 compound treatment 0.769 0.907 1.21 0.875 0.963 0.93 0.353 0.361601825842697 0.147422929349511 1.3231 0.8613 1356891 Maybridge4_002462 CCOC(=O)CC1Sc2ccccc2N=C1SCC(=O)Nc3ccc(Cl)cc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P21 compound treatment -0.385 -0.247 -0.33 -0.4 -0.312 -0.3 -0.696 -0.687398174157303 -0.28024817692115 -0.5272 -0.9977 3064294 Maybridge4_002463 Clc1ccc(Sc2ccc(s2)c3ccccn3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P22 compound treatment 0.737 0.875 1.17 8.211 8.3 1.88 8.25 8.2586018258427 0.784642493206879 2.2136 0.9424 1623679 Maybridge4_002464 Cc1ccc(NC(=O)c2ccc3OCCc3c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P23 mock treatment -0.174 -0.0363 -0.05 0.212 0.3 0.29 0.238 0.246601825842697 0.100538108357017 0.1976 0.6354 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2055 P24 mock treatment -0.225 -0.0873 -0.12 -0.421 -0.333 -0.32 -0.464 -0.455398174157303 -0.185663146744989 -0.3608 -0.925 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A01 compound treatment 0.143 0.281 0.38 -0.118 -0.0302 -0.03 1.0 1.0086018258427 0.411201009194237 0.4372 0.7843 3179279 Maybridge4_002817 CCOC(=S)Nc1ccc(I)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A02 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 3179280 Maybridge4_002818 Cn1c(/C=C/C=C/N2CCCC2)nc3ccccc3c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A03 compound treatment 0.727 0.865 1.16 0.4 0.488 0.47 0.0 0.00860182584269665 0.00350691360733426 0.9421 0.7545 3063974 Maybridge4_002819 CCCn1c(n[nH]c1=O)c2ccc(F)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A04 compound treatment 1.143 1.28 1.6 0.333 0.421 0.41 0.4 0.408601825842697 0.166584551842096 1.2565 0.7562 3179380 Maybridge4_002820 CCOC(=O)c1cnc(S/C=C/C(=O)c2ccc(Cl)cc2)nc1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A05 compound treatment -0.125 0.0127 0.02 0.417 0.505 0.49 0.0 0.00860182584269665 0.00350691360733426 0.294 0.6011 1487054 Maybridge4_002821 Cc1ccccc1S(=O)c2ccccc2C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A06 compound treatment -0.2 -0.0623 -0.08 -0.294 -0.206 -0.2 -0.111 -0.102398174157303 -0.041747131002812 -0.1874 -0.8509 3064003 Maybridge4_002822 N(/C=N/c1ccc2ccccc2c1)c3ccc4ccccc4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A07 compound treatment 0.182 0.32 0.43 0.444 0.532 0.51 0.333 0.341601825842697 0.139269047437773 0.6244 0.9136 1198685 Maybridge4_002823 CC(C)CC(NC(=O)Nc1cccc2ccccc12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A08 compound treatment -0.091 0.0467 0.06 -0.187 -0.0992 -0.1 -0.111 -0.102398174157303 -0.041747131002812 -0.0435 -0.3569 3064005 Maybridge4_002824 FC(F)(F)c1ncncc1c2nnnn2c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A09 compound treatment 2.667 2.8 2.1 2.071 2.16 1.39 2.25 2.2586018258427 0.579461528097461 2.3506 0.9089 3064006 Maybridge4_002825 CN(C)/C=C(\C(=S)c1ccccc1)/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A10 compound treatment 0.125 0.263 0.35 0.25 0.338 0.33 -0.125 -0.116398174157303 -0.0474548483410286 0.3642 0.7552 3064007 Maybridge4_002826 Clc1ccc(O/C=C/C(=O)c2ccc(Br)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A11 compound treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.0466 0.4119 1652788 Maybridge4_002827 CN1C(=O)C(Cc2ccccc2)(Cc3ccccc3)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A12 compound treatment 5.0 5.14 2.41 2.75 2.84 1.51 5.0 5.0086018258427 0.717962705295013 2.6801 0.9126 3064008 Maybridge4_002828 O=c1[nH]c2ccccc2c(=O)n1CCNCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A13 compound treatment -0.25 -0.112 -0.15 -0.083 0.00483 0.0 -0.027 -0.0183981741573033 -0.00750082697351212 -0.0883 -0.5872 3064009 Maybridge4_002829 C/C(=N\O)/C(=O)Nc1cccc(c1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A14 compound treatment 0.5 0.638 0.85 1.625 1.71 1.28 2.5 2.5086018258427 0.599843532031696 1.5768 0.9558 3179381 Maybridge4_002830 Clc1ccc(/C=C(\C#N)/c2c[nH]c3ccccc23)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A15 compound treatment 0.091 0.229 0.31 1.455 1.54 1.23 1.125 1.1336018258427 0.43606180569142 1.1372 0.8497 3179382 Maybridge4_002831 O=C(/C=C\1/Nc2[nH]c(=S)[nH]c(=O)c2NC1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A16 compound treatment 0.375 0.513 0.69 0.25 0.338 0.33 0.5 0.508601825842697 0.207353961400786 0.7043 0.8946 3064010 Maybridge4_002832 FC(F)(F)c1ccc(/C=C(\C#N)/c2cn(C(=O)C3CCC3)c4ccccc24)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A17 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 1.333 1.3416018258427 0.471975266675781 0.5135 0.88 1477955 Maybridge4_002833 Cc1c(O)c(C(=O)c2nn[nH]n2)c(=O)n(c3ccccc3)c1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A18 compound treatment -0.1 0.0377 0.05 -0.583 -0.495 -0.48 -0.1 -0.0913981741573034 -0.037262495951356 -0.2692 -0.5568 1152993 Maybridge4_002834 COc1ccc(CC(=O)NN2C(=O)CSCC2=O)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A19 compound treatment -0.125 0.0127 0.02 -0.1 -0.0122 -0.01 0.125 0.133601825842697 0.0544686755556971 0.0344 0.5912 3179383 Maybridge4_002835 O=C(C/C(=C\1/CCc2ccccc2C1=O)/c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A20 compound treatment 0.8 0.938 1.25 0.16 0.248 0.24 0.222 0.230601825842697 0.0940150028276267 0.9165 0.7162 3179384 Maybridge4_002836 CC1CC(CC(C)(C)C1)NC(=S)NCc2csc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A21 compound treatment 0.172 0.31 0.41 4.474 4.56 1.69 0.444 0.452601825842697 0.184523092047919 1.3238 0.7547 1438428 Maybridge4_002837 CC12CCC3C(CC=C4CC(O)CCC34CO)C2CCC1OC(=O)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A22 compound treatment -0.111 0.0267 0.04 0.111 0.199 0.19 -0.125 -0.116398174157303 -0.0474548483410286 0.1044 0.518 3179385 Maybridge4_002838 CC(=O)Nc1ccc(cc1)C2=N/C(=C/c3cn(C(=O)C)c4ccccc34)/C(=O)O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A23 mock treatment -0.4 -0.262 -0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.1513 -0.4194 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 A24 mock treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.333 0.341601825842697 0.139269047437773 0.1501 0.8986 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B01 compound treatment 0.625 0.763 1.02 0.111 0.199 0.19 1.25 1.2586018258427 0.458373540044795 0.9644 0.8502 1595249 Maybridge4_002839 COc1ccc(cc1)C2C(C(=O)O)c3ccccc3C(=O)N2Cc4ccc(Cl)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B02 compound treatment 0.143 0.281 0.38 0.125 0.213 0.21 -0.222 -0.213398174157303 -0.0870011756129582 0.2854 0.6533 3064011 Maybridge4_002840 FC(F)(F)c1nnc(Nc2cccnc2)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B03 compound treatment 2.429 2.57 2.05 0.154 0.242 0.23 3.375 3.3836018258427 0.654598775801875 1.6978 0.7837 1011958 Maybridge4_002841 CC(=O)Nc1ccc(Cc2ccc(NC(=O)C)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B04 compound treatment -0.444 -0.306 -0.41 -0.182 -0.0942 -0.09 -0.5 -0.491398174157303 -0.200340134186117 -0.4047 -0.8706 3179386 Maybridge4_002842 O=C1N(C2CCCCC2)/C(=N/C3CCCCC3)/SC41CC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B05 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.3 0.308601825842697 0.125815142283405 0.3384 0.8359 3064012 Maybridge4_002843 CS/C(=N\C#N)/N=c\1/nc(SC)n(C)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B06 compound treatment 1.111 1.25 1.58 0.0 0.0878 0.09 0.157 0.165601825842697 0.067514886614478 1.0031 0.6314 3179387 Maybridge4_002844 Cc1cc(S)nc(n1)c2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B07 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 3064013 Maybridge4_002845 Cc1csc(Nc2c(C)cccc2C)[n+]1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B08 compound treatment 0.917 1.05 1.41 0.364 0.452 0.44 -0.033 -0.0243981741573034 -0.00994699154703354 1.0608 0.7186 3179388 Maybridge4_002846 Cc1nc(nc(NCCNc2cc(ccn2)C(F)(F)F)c1Cl)c3ccncc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B09 compound treatment -0.3 -0.162 -0.22 -0.333 -0.245 -0.24 -0.125 -0.116398174157303 -0.0474548483410286 -0.2897 -0.8912 3064014 Maybridge4_002847 Clc1ccc(/C=C(\C#N)/c2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B10 compound treatment 2.222 2.36 2.0 0.625 0.713 0.69 0.875 0.883601825842697 0.360239247245874 1.762 0.8205 1673007 Maybridge4_002848 COc1ccc(CCNC(=O)C(Sc2ccc(Cl)cc2)c3ccccc3)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B11 compound treatment -0.636 -0.498 -0.67 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.4732 -0.6914 1278976 Maybridge4_002849 CSc1nc2ccccc2c(=O)n1CCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B12 compound treatment 0.667 0.805 1.08 0.143 0.231 0.22 2.733 2.7416018258427 0.616635309975055 1.1061 0.8779 3179389 Maybridge4_002850 CCOC(=O)/C(=N\O)/C1=CSC2=NNC(C)(C)N12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B13 compound treatment 0.714 0.852 1.14 0.0 0.0878 0.09 1.125 1.1336018258427 0.43606180569142 0.9582 0.784 1697626 Maybridge4_002851 Oc1ccccc1C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B14 compound treatment 0.286 0.424 0.57 0.75 0.838 0.81 0.556 0.564601825842697 0.230184830753652 0.9283 0.9138 1029066 Maybridge4_002852 OC(Cc1cccnc1)(c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B15 compound treatment 0.625 0.763 1.02 0.0 0.0878 0.09 0.7 0.708601825842697 0.288892780518166 0.8045 0.7568 3179390 Maybridge4_002853 Cn/1c(cs\c1=N/C(=S)NCCc2ccccc2)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B16 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 -0.545 -0.536398174157303 -0.218686368487528 -0.1638 -0.5881 1414388 Maybridge4_002854 Cc1ccc2onc(OC(=O)NC(C)(C)C)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B17 compound treatment -0.167 -0.0293 -0.04 -0.364 -0.276 -0.27 0.091 0.0996018258426967 0.0406070763057424 -0.1536 -0.5619 3064015 Maybridge4_002855 CS/C(=N\c1ccc(Cl)cc1)/N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B18 compound treatment 1.375 1.51 1.72 0.273 0.361 0.35 1.375 1.3836018258427 0.478526655735825 1.4684 0.8091 1450668 Maybridge4_002856 CNC(=O)Nc1cccc(c1)c2cc(no2)c3c(Cl)cccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B19 compound treatment 0.0 0.138 0.18 0.5 0.588 0.57 0.0 0.00860182584269665 0.00350691360733426 0.4369 0.7304 1567287 Maybridge4_002857 COc1cc(CSc2nnnn2c3ccc(C)cc3C)cc(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B20 compound treatment 0.125 0.263 0.35 0.273 0.361 0.35 1.111 1.1196018258427 0.433412246022565 0.6547 0.9947 1505699 Maybridge4_002858 COC(=O)c1c(NC(=O)N(C)C)onc1c2c(Cl)cccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B21 compound treatment 17.833 18.0 2.84 6.0 6.09 1.79 2.0 2.0086018258427 0.556067194301071 2.9968 0.8797 1506761 Maybridge4_002859 NCCSC(=S)NC1CCCCCCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B22 compound treatment -0.6 -0.462 -0.62 -0.222 -0.134 -0.13 -0.25 -0.241398174157303 -0.0984166102893915 -0.4886 -0.7645 3064016 Maybridge4_002860 CN(C)/C=N/C1NC(=O)N(C)C(=N1)C2CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B23 mock treatment 0.077 0.215 0.29 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2867 0.8114 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 B24 mock treatment 0.417 0.555 0.74 -0.125 -0.0372 -0.04 3.516 3.5246018258427 0.661653105097785 0.7893 0.7937 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C01 compound treatment -0.1 0.0377 0.05 -0.2 -0.112 -0.11 -0.333 -0.324398174157303 -0.132255220223104 -0.11 -0.6165 1030385 Maybridge4_002861 S=C(NC1CCCCC1)C(=S)NC2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C02 compound treatment 2.167 2.3 1.99 0.571 0.659 0.64 0.0 0.00860182584269665 0.00350691360733426 1.5175 0.7272 3064017 Maybridge4_002862 Clc1ccc(cc1)C(=O)c2[n+]([N-]C#N)ccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C03 compound treatment 2.111 2.25 1.97 -0.455 -0.367 -0.36 0.0 0.00860182584269665 0.00350691360733426 0.9352 0.4668 3179391 Maybridge4_002863 CCCn1c(n[nH]c1=O)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C04 compound treatment -0.3 -0.162 -0.22 -0.455 -0.367 -0.36 -0.444 -0.435398174157303 -0.177509264833251 -0.433 -0.9564 3064018 Maybridge4_002864 O=C(/C=C/Sc1ccccn1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C05 compound treatment -0.222 -0.0843 -0.11 -0.182 -0.0942 -0.09 -0.4 -0.391398174157303 -0.159570724627427 -0.2098 -0.9733 3179392 Maybridge4_002865 CCNS(=O)(=O)c1ccc(Cl)cc1I 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C06 compound treatment 2.0 2.14 1.94 0.818 0.906 0.88 -0.111 -0.102398174157303 -0.041747131002812 1.6026 0.7524 3064054 Maybridge4_002866 CC1C(O/C(=N\S(=O)(=O)c2ccc(Cl)cc2)/N1C)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C07 compound treatment 0.091 0.229 0.31 0.083 0.171 0.17 4.556 4.5646018258427 0.703862058836585 0.6784 0.8642 1049317 Maybridge4_002867 OC(=O)CCNC(=O)Nc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C08 compound treatment -0.667 -0.529 -0.71 -0.55 -0.462 -0.45 -0.5 -0.491398174157303 -0.200340134186117 -0.7825 -0.9091 3064055 Maybridge4_002868 Oc1c([I+]c2ccccc2)c(=O)[nH]c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C09 compound treatment -0.667 -0.529 -0.71 -0.267 -0.179 -0.17 -0.3 -0.291398174157303 -0.118801315068737 -0.5773 -0.782 3064056 Maybridge4_002869 N#CC(Cc1ccccc1)(Cc2ccccc2)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C10 compound treatment 2.846 2.98 2.14 0.2 0.288 0.28 0.679 0.687601825842697 0.280331204510841 1.5577 0.7161 1357025 Maybridge4_002870 CC1(C)c2cc(Cl)ccc2-n3c1cc(O)c(c4ccccc4)c3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C11 compound treatment -0.118 0.0197 0.03 -0.185 -0.0972 -0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0371 -0.3795 1019915 Maybridge4_002871 Cc1ccc(cc1)C(O)c2nccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C12 compound treatment 0.765 0.903 1.21 1.273 1.36 1.17 1.133 1.1416018258427 0.437561491722345 1.6223 0.9357 3064058 Maybridge4_002872 O/N=C/C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C13 compound treatment -0.5 -0.362 -0.48 -0.222 -0.134 -0.13 -0.4 -0.391398174157303 -0.159570724627427 -0.4468 -0.849 3064059 Maybridge4_002873 CC(C)/C(=N/O)/c1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C14 compound treatment 0.5 0.638 0.85 0.375 0.463 0.45 0.5 0.508601825842697 0.207353961400786 0.8706 0.8838 1733383 Maybridge4_002874 CCCCC1(CO)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C15 compound treatment 4.375 4.51 2.35 0.111 0.199 0.19 0.3 0.308601825842697 0.125815142283405 1.5431 0.6523 1134906 Maybridge4_002875 NC(=O)NC1C(Oc2ccccc2C1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C16 compound treatment 1.0 1.14 1.52 3.125 3.21 1.56 1.308 1.3166018258427 0.467972455042919 2.0495 0.9194 1708436 Maybridge4_002876 CSc1[nH]nc(NS(=O)(=O)c2ccc(Cl)cc2)c1c3ccccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C17 compound treatment 0.5 0.638 0.85 -0.083 0.00483 0.0 0.364 0.372601825842697 0.151907564400967 0.5826 0.6728 1325632 Maybridge4_002877 CCCCc1c(O)c2cccc3c4ccccc4n(c1=O)c32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C18 compound treatment 33.846 34.0 2.99 14.197 14.3 2.01 17.6 17.6086018258427 0.860137502042022 3.3823 0.9135 3179393 Maybridge4_002878 O=C1NCCN1CC/N=C/c2ccc(C#N)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C19 compound treatment -0.455 -0.317 -0.42 -0.462 -0.374 -0.36 -0.048 -0.0393981741573034 -0.0160624029808371 -0.4633 -0.8303 3064061 Maybridge4_002879 c1c2ccccc2c3ccc(oc13)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C20 compound treatment -0.471 -0.333 -0.45 0.882 0.97 0.94 -0.1 -0.0913981741573034 -0.037262495951356 0.2634 0.2533 1357662 Maybridge4_002880 CC(C)c1ccc(NN2C(=O)CC(C2=O)c3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C21 compound treatment 1.222 1.36 1.64 0.733 0.821 0.79 0.0 0.00860182584269665 0.00350691360733426 1.4096 0.7722 1704922 Maybridge4_002881 COc1cc(C)c2C3CCC4(C)C(O)CCC4C3CCc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C22 compound treatment 0.0 0.138 0.18 0.091 0.179 0.17 0.077 0.0856018258426967 0.0348993589675258 0.2264 0.8874 1187010 Maybridge4_002882 Fc1ccc(C(=O)OCCn2ncc3ccccc3c2=O)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C23 mock treatment -0.047 0.0907 0.12 0.276 0.364 0.35 0.0 0.00860182584269665 0.00350691360733426 0.2754 0.7392 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 C24 mock treatment -0.227 -0.0893 -0.12 5.435 5.52 1.76 -0.048 -0.0393981741573034 -0.0160624029808371 0.9376 0.5317 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D01 compound treatment 3.0 3.14 2.17 0.125 0.213 0.21 1.1 1.1086018258427 0.431307688867198 1.6191 0.7296 1248994 Maybridge4_002883 CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)CSCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D02 compound treatment 1.1 1.24 1.58 0.333 0.421 0.41 0.3 0.308601825842697 0.125815142283405 1.2194 0.7456 3064062 Maybridge4_002884 Cc1ccc(/N=C/2\SC3(CC3)C(=O)N2c4ccc(C)cc4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D03 compound treatment 0.2 0.338 0.45 0.571 0.659 0.64 -0.125 -0.116398174157303 -0.0474548483410286 0.6015 0.7683 3179394 Maybridge4_002885 Clc1cccc(c1)/C(=C/C=C/c2ccccc2)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D04 compound treatment -0.455 -0.317 -0.42 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 -0.2408 -0.5479 3064063 Maybridge4_002886 Clc1cccc(/N=C/2\SC3(CC3)C(=O)N2c4cccc(Cl)c4)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D05 compound treatment -0.4 -0.262 -0.35 -0.308 -0.22 -0.21 -0.25 -0.241398174157303 -0.0984166102893915 -0.3823 -0.906 3179395 Maybridge4_002887 CCc1nn(C)c2c(=O)c(=O)c2n(C)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D06 compound treatment 3.0 3.14 2.17 0.176 0.264 0.26 -0.1 -0.0913981741573034 -0.037262495951356 1.3771 0.631 3064064 Maybridge4_002888 CC1=NNC(=O)C1Oc2ccc(Cl)cc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D07 compound treatment -1.208 -1.07 -1.43 -0.6 -0.512 -0.5 -0.4 -0.391398174157303 -0.159570724627427 -1.2045 -0.7911 3179396 Maybridge4_002889 CSC(=N)Nc1c(Cl)cccc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D08 compound treatment 1.6 1.74 1.81 2.0 2.09 1.37 0.385 0.393601825842697 0.160469140408292 1.9288 0.8477 3179397 Maybridge4_002890 Cc1nc(nc(NCCNc2ccc(cn2)C(F)(F)F)c1Cl)c3ccncc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D09 compound treatment -0.625 -0.487 -0.65 -0.333 -0.245 -0.24 3.529 3.5376018258427 0.662284094164942 -0.1308 -0.1364 3064065 Maybridge4_002891 Cc1cc(O)nc(SCC(=O)c2ccc(F)cc2)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D10 compound treatment -0.235 -0.0973 -0.13 -0.655 -0.567 -0.55 -1.0 -0.991398174157303 -0.404187181979569 -0.6255 -0.9011 1513804 Maybridge4_002892 CCOC(=O)c1c(C)c(ccc1N(C)C)C2NC(=O)NC=C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D11 compound treatment -1.0 -0.862 -1.15 -1.355 -1.27 -1.23 -1.083 -1.0743981741573 -0.438025791913282 -1.6268 -0.9352 3064066 Maybridge4_002893 O=C(CSc1nc2ccccc2c(=O)n1Cc3ccco3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D12 compound treatment -0.595 -0.457 -0.61 1.104 1.19 1.1 -0.017 -0.00839817415730335 -0.00342388601764309 0.2797 0.2224 3179501 Maybridge4_002894 CC(C)(C)c1ccc(cc1)/C(=N/O)/N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D13 compound treatment -0.364 -0.226 -0.3 -0.111 -0.0232 -0.02 -0.1 -0.0913981741573034 -0.037262495951356 -0.2091 -0.6842 1669360 Maybridge4_002895 Clc1ccc(cc1)C(=O)Nc2cc(Cl)ccc2C(=O)OCC(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D14 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.1015 0.5502 3064067 Maybridge4_002896 CC(C)Nc1nc(cc(c1C#N)C(F)(F)F)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D15 compound treatment 4.75 4.89 2.39 0.857 0.945 0.91 2.0 2.0086018258427 0.556067194301071 2.2302 0.851 3064068 Maybridge4_002897 S=C(NC1CCCCC1)N2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D16 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.9292 0.61 1715674 Maybridge4_002898 CN(C)c1nc(cc2C(=O)NC(=O)c21)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D17 compound treatment 14.444 14.6 2.79 12.6 12.7 1.98 0.0 0.00860182584269665 0.00350691360733426 2.7573 0.8057 3064069 Maybridge4_002899 CN(C)/C(=N/c1cc(C)c(C)cc1C)/NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D18 compound treatment 1.154 1.29 1.61 1.158 1.25 1.12 0.3 0.308601825842697 0.125815142283405 1.6486 0.8391 3179502 Maybridge4_002900 COc1ccc(/N=c/2\scc(C)n2C(=O)c3ccccc3Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D19 compound treatment 0.227 0.365 0.49 5.667 5.75 1.77 2.111 2.1196018258427 0.566870198119788 1.6322 0.8484 1153907 Maybridge4_002901 COc1ccc(OCC(O)CNC(C)(C)C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D20 compound treatment 0.818 0.956 1.28 1.714 1.8 1.3 0.04 0.0486018258426967 0.0198146774308104 1.5014 0.8227 3064070 Maybridge4_002902 Clc1cccc(Cl)c1c2cc(on2)c3ccccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D21 compound treatment -1.081 -0.943 -1.26 -0.364 -0.276 -0.27 6.857 6.8656018258427 0.761779138498931 -0.4426 -0.2956 1636805 Maybridge4_002903 Brc1ccc(OCC2CN(C(=O)O2)c3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D22 compound treatment -1.0 -0.862 -1.15 -1.0 -0.912 -0.88 -0.739 -0.730398174157303 -0.297779023031387 -1.3474 -0.9089 3064071 Maybridge4_002904 CC(C)c1nc(/N=C/N(C)C)nc(=O)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D23 mock treatment -0.094 0.0437 0.06 -0.576 -0.488 -0.47 -0.12 -0.111398174157303 -0.0454163778630941 -0.2654 -0.5547 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 D24 mock treatment 0.0 0.138 0.18 -0.341 -0.253 -0.25 0.143 0.151601825842697 0.0618071692762614 4.0E-4 0.0013 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E01 compound treatment -0.125 0.0127 0.02 -0.2 -0.112 -0.11 0.077 0.0856018258426967 0.0348993589675258 -0.0328 -0.2841 3179503 Maybridge4_002905 O=C(CSc1ccccn1)Nc2ccccc2C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E02 compound treatment 0.714 0.852 1.14 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.6464 0.5676 3179504 Maybridge4_002906 N#CC1(N=C2C=CC=CN2N=C1c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E03 compound treatment 0.111 0.249 0.33 -0.056 0.0318 0.03 0.25 0.258601825842697 0.10543043750406 0.2706 0.7729 3064072 Maybridge4_002907 O=C1OC2(CCCCC2)OC(=O)C1=Cc3ccoc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E04 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.1835 0.88 3179505 Maybridge4_002908 FC(F)(F)c1cc(nc(S/C=C/C(=O)c2ccccc2)c1C#N)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E05 compound treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 -0.3 -0.291398174157303 -0.118801315068737 -0.0846 -0.4582 3064073 Maybridge4_002909 CNS(=O)(=O)c1ccc(Br)cc1I 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E06 compound treatment -0.1 0.0377 0.05 0.444 0.532 0.51 0.0 0.00860182584269665 0.00350691360733426 0.3284 0.6347 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E07 compound treatment 0.0 0.138 0.18 -0.5 -0.412 -0.4 0.222 0.230601825842697 0.0940150028276267 -0.0699 -0.1555 1547193 Maybridge4_002911 CCNS(=O)(=O)c1cccc2c(N)cccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E08 compound treatment -0.2 -0.0623 -0.08 -0.083 0.00483 0.0 -0.222 -0.213398174157303 -0.0870011756129582 -0.0956 -0.7933 1448662 Maybridge4_002912 CCc1c(O)c(Cc2ccccc2)c(=O)n(c3nccs3)c1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E09 compound treatment -0.5 -0.362 -0.48 -0.5 -0.412 -0.4 -0.125 -0.116398174157303 -0.0474548483410286 -0.5374 -0.8539 3179507 Maybridge4_002913 CCOC(=O)C(C#N)C1(C(=NN(C1=O)c2ccccc2)C)c3c(C)nn(c3O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E10 compound treatment 1.75 1.89 1.86 0.125 0.213 0.21 -0.25 -0.241398174157303 -0.0984166102893915 1.1368 0.6062 3064074 Maybridge4_002914 Fc1ccc(cc1)C(=O)/C=C/S(=O)(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E11 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.1908 0.539 1495930 Maybridge4_002915 CC(C)C(OC(=O)c1ccccc1)c2nccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E12 compound treatment 0.2 0.338 0.45 0.0 0.0878 0.09 -0.034 -0.0253981741573034 -0.0103546856426204 0.3037 0.6611 1260619 Maybridge4_002916 COC(=O)c1sc2c(C)cc(Cl)c(C)c2c1C(=O)Oc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E13 compound treatment 0.5 0.638 0.85 4.929 5.02 1.73 -0.12 -0.111398174157303 -0.0454163778630941 1.4632 0.7594 1268159 Maybridge4_002917 CCn1c(=O)cc(O)c2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E14 compound treatment -0.125 0.0127 0.02 -0.05 0.0378 0.04 0.071 0.0796018258426967 0.0324531943940044 0.0497 0.9591 1134720 Maybridge4_002918 CCCCC1(COC(=O)c2ccc(OC)cc2)C(=O)N(N(C1=O)c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E15 compound treatment -0.476 -0.338 -0.45 -0.5 -0.412 -0.4 -0.073 -0.0643981741573033 -0.0262547553705097 -0.5067 -0.8392 3063981 Maybridge4_002919 Clc1cc(Cl)c2c(=O)cc(oc2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E16 compound treatment -0.125 0.0127 0.02 0.167 0.255 0.25 -0.286 -0.277398174157303 -0.11309359773052 0.087 0.3197 3063982 Maybridge4_002920 O=C(CSc1nc(SCC(=O)c2ccccc2)c3ccccc3n1)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E17 compound treatment 0.125 0.263 0.35 -0.167 -0.0792 -0.08 0.1 0.108601825842697 0.0442763231660246 0.184 0.5082 1617223 Maybridge4_002921 Oc1c(Cc2ccccc2)c(=O)n3c4ccccc4c5cccc1c53 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E18 compound treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.0122 0.0816 3063983 Maybridge4_002922 Clc1ccc(CCN2C(=O)CSC2=S)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E19 compound treatment 0.444 0.582 0.78 -0.083 0.00483 0.0 1.0 1.0086018258427 0.411201009194237 0.689 0.7833 3179508 Maybridge4_002923 CCc1c(C)oc2cc3ccccc3c2c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E20 compound treatment -0.091 0.0467 0.06 -0.083 0.00483 0.0 -0.083 -0.0743981741573033 -0.0303316963263787 0.0212 0.3052 1212790 Maybridge4_002924 O=C(CSc1nc2ccccc2c(=O)[nH]1)c3ccc(cc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E21 compound treatment 0.0 0.138 0.18 0.2 0.288 0.28 -0.2 -0.191398174157303 -0.0780319055100464 0.2221 0.6476 3179509 Maybridge4_002925 CC(OC(=O)C)C1CCC2C3CC[C@H]4CC(=O)CCC4(C)C3CCC12C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E22 compound treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0802 0.811 1296117 Maybridge4_002926 O=C(OCCn1ncc2ccccc2c1=O)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E23 mock treatment 0.125 0.263 0.35 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.3237 0.7951 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 E24 mock treatment -0.5 -0.362 -0.48 -0.143 -0.0552 -0.05 -0.286 -0.277398174157303 -0.11309359773052 -0.3758 -0.7512 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F01 compound treatment 1.857 1.99 1.9 0.4 0.488 0.47 0.714 0.722601825842697 0.294600497856383 1.5379 0.778 1646144 Maybridge4_002927 CCCCC1(CN2CCN(Cc3ccccc3)CC2)C(=O)N(N(C1=O)c4ccccc4)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F02 compound treatment -0.222 -0.0843 -0.11 0.111 0.199 0.19 0.273 0.281601825842697 0.114807401702559 0.1124 0.4479 1353488 Maybridge4_002928 OC(COc1ccc(F)cc1)CS(=O)(=O)Cc2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F03 compound treatment -0.111 0.0267 0.04 -0.6 -0.512 -0.5 -0.222 -0.213398174157303 -0.0870011756129582 -0.316 -0.6259 3064021 Maybridge4_002929 CCc1ccc(cc1)/C(=C/C=C/c2ccccc2)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F04 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.0985 0.4372 1107774 Maybridge4_002930 Fc1ccc(NC(=S)C#N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F05 compound treatment 0.286 0.424 0.57 0.727 0.815 0.79 0.583 0.591601825842697 0.241192571334499 0.9218 0.9211 1733993 Maybridge4_002931 CCc1cccc(CC)c1NC(=S)Nc2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F06 compound treatment -0.125 0.0127 0.02 -0.222 -0.134 -0.13 -0.125 -0.116398174157303 -0.0474548483410286 -0.0926 -0.6646 3179510 Maybridge4_002932 FC(F)(F)c1ccc(cc1)C(=O)Nc2ccc(cc2)C3=NCCO3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F07 compound treatment 0.111 0.249 0.33 0.429 0.517 0.5 0.3 0.308601825842697 0.125815142283405 0.5535 0.9017 3064024 Maybridge4_002933 Cc1cccc(Cl)c1NC(=S)NC(Cc2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F08 compound treatment 0.0 0.138 0.18 -0.235 -0.147 -0.14 -0.111 -0.102398174157303 -0.041747131002812 -1.0E-4 -5.0E-4 1491434 Maybridge4_002934 C1CN(CCO1)c2nc(ns2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F09 compound treatment 15.2 15.3 2.8 54.143 54.2 2.23 1.714 1.7226018258427 0.5245989893379 3.2067 0.8864 1641045 Maybridge4_002935 CC(C)(CO)NC(=S)NCC1CCCO1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F10 compound treatment -0.4 -0.262 -0.35 -0.6 -0.512 -0.5 -0.143 -0.134398174157303 -0.0547933420615929 -0.5204 -0.8534 3179511 Maybridge4_002936 O/N=C/c1c(F)cccc1F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F11 compound treatment 3.455 3.59 2.24 0.909 0.997 0.97 1.286 1.2946018258427 0.464383901072746 2.1187 0.8533 3179512 Maybridge4_002937 Sc1nc2ccccc2c(=O)n1c3ccc(Cl)c(Cl)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F12 compound treatment -0.727 -0.589 -0.79 1.267 1.35 1.16 -0.023 -0.0143981741573033 -0.00587005059116451 0.2135 0.152 3064025 Maybridge4_002938 Cc1cc(nn1c2ccccc2)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F13 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 -0.462 -0.453398174157303 -0.184847758553815 -0.0022 -0.0085 3064027 Maybridge4_002939 Clc1ccc(cc1)C(=O)COC(=O)c2ccccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F14 compound treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 -0.111 -0.102398174157303 -0.041747131002812 -0.0364 -0.1306 3179513 Maybridge4_002940 CC(C)Sc1nc(cc(c1C#N)C(F)(F)F)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F15 compound treatment 0.875 1.01 1.35 1.0 1.09 1.05 2.714 2.7226018258427 0.615336218430088 1.745 0.9576 3179514 Maybridge4_002941 CCOC(=O)c1ccc(NC(=N)SCc2ccc(Cl)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F16 compound treatment 0.286 0.424 0.57 -0.25 -0.162 -0.16 0.75 0.758601825842697 0.309277485297512 0.4149 0.6247 3064028 Maybridge4_002942 Cc1onc(c1N)c2c(Cl)cccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F17 compound treatment 15.714 15.9 2.81 0.0 0.0878 0.09 13.429 13.4376018258427 0.836158783418456 2.155 0.7344 3064029 Maybridge4_002943 Cc1cc(C)c(NC(=N)NN)cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F18 compound treatment 0.125 0.263 0.35 0.625 0.713 0.69 1.0 1.0086018258427 0.411201009194237 0.8386 0.9565 3179515 Maybridge4_002944 COC(=O)c1c(noc1C(=O)NN)c2c(Cl)cccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F19 compound treatment 0.333 0.471 0.63 0.238 0.326 0.32 0.0 0.00860182584269665 0.00350691360733426 0.5474 0.7778 1249379 Maybridge4_002945 COc1c(Cl)cccc1c2cn3ccc(C)cc3n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F20 compound treatment 0.8 0.938 1.25 3.125 3.21 1.56 0.111 0.119601825842697 0.0487609582174805 1.6531 0.8255 1721352 Maybridge4_002946 Oc1nsc(Nc2ccccc2)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F21 compound treatment -0.455 -0.317 -0.42 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.2931 -0.6842 1132779 Maybridge4_002947 COc1ccc(COCC(O)CS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F22 compound treatment -0.222 -0.0843 -0.11 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 -0.1054 -0.8479 3064075 Maybridge4_002948 CC(C)(C)C(=O)OCc1nc(cs1)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F23 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 8.556 8.5646018258427 0.788915513668141 0.6108 0.7499 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 F24 mock treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.333 0.341601825842697 0.139269047437773 0.1737 0.7491 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G01 compound treatment 0.111 0.249 0.33 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.3129 0.8001 1511541 Maybridge4_002949 Fc1ccc(NC(=O)C(=S)NC2CCCCC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G02 compound treatment -0.375 -0.237 -0.32 -0.25 -0.162 -0.16 -0.222 -0.213398174157303 -0.0870011756129582 -0.324 -0.889 1391130 Maybridge4_002950 Clc1ccc(Nc2nnc3c4ccccc4c5ccccc5c3n2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G03 compound treatment 0.111 0.249 0.33 -0.111 -0.0232 -0.02 0.222 0.230601825842697 0.0940150028276267 0.2333 0.6738 3179516 Maybridge4_002951 CC1C(=NN(C1=O)c2ccccc2)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G04 compound treatment 2.636 2.77 2.1 1.818 1.91 1.33 2.167 2.1756018258427 0.572061974167477 2.309 0.906 3179517 Maybridge4_002952 Cc1ccc2[nH]c(S/C=C/C(=O)c3ccccc3)nc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G05 compound treatment 0.2 0.338 0.45 0.182 0.27 0.26 -0.2 -0.191398174157303 -0.0780319055100464 0.3664 0.6948 1247714 Maybridge4_002953 CNS(=O)(=O)c1c(I)ccc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G06 compound treatment 3.091 3.23 2.18 0.8 0.888 0.86 7.2 7.2086018258427 0.768006508470382 2.2 0.8912 3179612 Maybridge4_002954 CC(=O)N1[C@H](SC(C)(C)[C@@H]1C(=O)O)c2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G07 compound treatment -0.2 -0.0623 -0.08 -0.083 0.00483 0.0 -0.2 -0.191398174157303 -0.0780319055100464 -0.0904 -0.7917 1286617 Maybridge4_002955 COc1cc2OC(C)(C)CC(=O)c2cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G08 compound treatment -0.231 -0.0933 -0.12 0.067 0.155 0.15 -0.2 -0.191398174157303 -0.0780319055100464 -0.0305 -0.1452 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G09 compound treatment 1.625 1.76 1.82 4.75 4.84 1.71 0.167 0.175601825842697 0.0715918275703471 2.0804 0.8324 3064077 Maybridge4_002957 OC(=O)CCc1n[nH]c(=O)[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G10 compound treatment 2.267 2.4 2.01 0.364 0.452 0.44 0.053 0.0616018258426966 0.0251147006734401 1.4292 0.6938 3064078 Maybridge4_002958 Cc1c(cnn1c2ccccc2)c3nnnn3c4ccc(C)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G11 compound treatment 0.176 0.314 0.42 -0.436 -0.348 -0.34 -0.167 -0.158398174157303 -0.0645780003556786 0.0102 0.0188 3179614 Maybridge4_002959 O=S(CC#N)c1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G12 compound treatment -0.28 -0.142 -0.19 -0.569 -0.481 -0.47 -0.357 -0.348398174157303 -0.14203987851719 -0.4608 -0.8813 3179615 Maybridge4_002960 FC(F)(F)c1cccc(OC(=O)c2cc3ccc4ccccc4c3s2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G13 compound treatment -0.061 0.0767 0.1 -0.111 -0.0232 -0.02 -0.375 -0.366398174157303 -0.149378372237754 -0.04 -0.2192 3064081 Maybridge4_002961 CC(C)CC(C(O)c1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G14 compound treatment 0.625 0.763 1.02 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.692 0.6736 1388837 Maybridge4_002962 CCCCC1(COC(=O)Nc2cccc(Cl)c2)C(=O)N(N(C1=O)c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G15 compound treatment -0.286 -0.148 -0.2 -0.467 -0.379 -0.37 0.375 0.383601825842697 0.156392199452423 -0.2361 -0.5299 3064082 Maybridge4_002963 NC1=NC(C(N1)C(=O)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G16 compound treatment -0.125 0.0127 0.02 -0.333 -0.245 -0.24 -0.333 -0.324398174157303 -0.132255220223104 -0.2036 -0.7479 3179616 Maybridge4_002964 CSc1nc2ccccc2c(=O)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G17 compound treatment 1.444 1.58 1.75 2.167 2.25 1.41 0.231 0.239601825842697 0.0976842496879089 1.877 0.8362 3179617 Maybridge4_002965 O=c1ss/c(=N/Cc2ccccc2)/n1Cc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G18 compound treatment 3.25 3.39 2.21 3.444 3.53 1.6 1.0 1.0086018258427 0.411201009194237 2.4358 0.8833 3064083 Maybridge4_002966 S=C(NCC1CC1)NCc2csc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G19 compound treatment 3.625 3.76 2.26 3.556 3.64 1.61 2.875 2.8836018258427 0.625985822717501 2.5988 0.9123 1378931 Maybridge4_002967 C(NC1CCCCC1)C(CNC2CCCCC2)OCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G20 compound treatment 0.2 0.338 0.45 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 0.2609 0.5779 3064084 Maybridge4_002968 CC(C)(C)c1ccc(NC(=O)c2cnccn2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G21 compound treatment -0.273 -0.135 -0.18 -0.092 -0.00417 0.0 0.143 0.151601825842697 0.0618071692762614 -0.0711 -0.3718 1050158 Maybridge4_002969 COc1ccc2C3CCC4(C)C(CCC4=O)C3CCc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G22 compound treatment 2.25 2.39 2.01 0.5 0.588 0.57 0.857 0.865601825842697 0.35290075352531 1.692 0.7991 1218870 Maybridge4_002970 O=C(Nc1cccnc1)c2cc3CCc4ccccc4-c3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G23 mock treatment -0.154 -0.0163 -0.02 0.1 0.188 0.18 -0.125 -0.116398174157303 -0.0474548483410286 0.065 0.3436 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 G24 mock treatment 0.0 0.138 0.18 -0.385 -0.297 -0.29 -0.296 -0.287398174157303 -0.117170538686389 -0.1275 -0.3531 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H01 compound treatment 2.0 2.14 1.94 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 1.1479 0.5909 1264780 Maybridge4_002971 COc1ccc(NC(=O)C2CC(=C(C)CC2C(=O)O)C)c(n1)N3CCOCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H02 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0717 0.7771 1569864 Maybridge4_002972 COc1ccc(COCC(O)CS(=O)(=O)Cc2ccc(C)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H03 compound treatment 4.286 4.42 2.34 0.429 0.517 0.5 1.25 1.2586018258427 0.458373540044795 1.9074 0.7814 1169171 Maybridge4_002973 OCCNN1C(=O)c2cccc3cccc(C1=O)c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H04 compound treatment -0.818 -0.68 -0.91 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.5732 -0.629 1600308 Maybridge4_002974 Cc1onc(c1C2=NCCO2)c3ccccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H05 compound treatment 1.889 2.03 1.91 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 1.1857 0.6209 3179618 Maybridge4_002975 Cc1cccc(C)c1Nc2nc3c(C)cc(C)c(C)c3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H06 compound treatment 8.125 8.26 2.61 5.909 6.0 1.79 2.0 2.0086018258427 0.556067194301071 2.8574 0.8905 1417835 Maybridge4_002976 OC1CCCCC1S(=O)(=O)Cc2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H07 compound treatment 1.842 1.98 1.89 1.429 1.52 1.22 0.545 0.553601825842697 0.225700195702196 1.9267 0.8517 3064223 Maybridge4_002977 CCC(CO)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H08 compound treatment -0.364 -0.226 -0.3 -0.5 -0.412 -0.4 0.071 0.0796018258426967 0.0324531943940044 -0.3863 -0.7698 3179619 Maybridge4_002978 Clc1ccc2oc(=S)n(Cc3ccccc3)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H09 compound treatment 66.481 66.6 3.11 6.8 6.89 1.83 6.5 6.5086018258427 0.754794271077932 3.2885 0.8916 3064225 Maybridge4_002979 CNC(=S)NCCc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H10 compound treatment -1.557 -1.42 -1.9 -1.091 -1.0 -0.97 -1.231 -1.2223981741573 -0.498364518060143 -1.9439 -0.8881 3179620 Maybridge4_002980 O=C(OCc1ccc2OCOc2c1)OCc3ccc4OCOc4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H11 compound treatment 4.039 4.18 2.32 2.939 3.03 1.54 4.172 4.1806018258427 0.689999717371198 2.6231 0.9158 3179621 Maybridge4_002981 Cc1cc(C)nc(NC(=S)c2ccc(NC(=O)/C=C/C(=O)O)cc2)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H12 compound treatment -0.447 -0.309 -0.41 -0.628 -0.54 -0.52 -0.568 -0.559398174157303 -0.228063332686027 -0.6724 -0.9542 3064227 Maybridge4_002982 NC(=N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H13 compound treatment -0.556 -0.418 -0.56 -0.3 -0.212 -0.21 -0.437 -0.428398174157303 -0.174655406164142 -0.5423 -0.8735 1447884 Maybridge4_002983 COc1cccc(C(=O)OCC(=O)c2ccccc2)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H14 compound treatment 0.7 0.838 1.12 1.25 1.34 1.16 1.0 1.0086018258427 0.411201009194237 1.552 0.9339 3179622 Maybridge4_002984 CCOC(=O)c1cc(nc(S)c1C#N)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H15 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 -0.333 -0.324398174157303 -0.132255220223104 0.1647 0.4478 2077819 Maybridge4_002985 C[n+]1c(NC2CCCCC2)scc1c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H16 compound treatment -0.222 -0.0843 -0.11 -0.364 -0.276 -0.27 -0.273 -0.264398174157303 -0.10779357448789 -0.2817 -0.91 1009495 Maybridge4_002986 CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H17 compound treatment 0.667 0.805 1.08 5.556 5.64 1.77 -0.222 -0.213398174157303 -0.0870011756129582 1.5906 0.7684 3179623 Maybridge4_002987 CCc1ccc(NC(=N)NC(=N)N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H18 compound treatment 1.889 2.03 1.91 2.4 2.49 1.45 0.455 0.463601825842697 0.189007727099375 2.0485 0.852 1395086 Maybridge4_002988 Cc1nc(nc(O)c1Cl)C2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H19 compound treatment 1.3 1.44 1.68 3.4 3.49 1.59 -0.143 -0.134398174157303 -0.0547933420615929 1.8592 0.8023 1725570 Maybridge4_002989 CC(C)(C)C(=O)Nc1ccc(cc1)c2cc3cc(Cl)ccc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H20 compound treatment 2.25 2.39 2.01 4.333 4.42 1.68 2.455 2.4636018258427 0.596369225902542 2.4758 0.9212 1661405 Maybridge4_002990 Cc1ccc(NC(=S)C(C#N)C(=O)N)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H21 compound treatment 6.8 6.94 2.54 7.692 7.78 1.86 0.0 0.00860182584269665 0.00350691360733426 2.5447 0.8076 1723738 Maybridge4_002991 Clc1ccc(N2C(CC(=O)NC2=S)c3ccccc3)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H22 compound treatment -0.8 -0.662 -0.89 -0.357 -0.269 -0.26 -0.667 -0.658398174157303 -0.26842504814913 -0.8166 -0.8496 3179624 Maybridge4_002992 OCc1noc(n1)c2ccc(Cl)c(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H23 mock treatment -0.389 -0.251 -0.34 0.182 0.27 0.26 0.133 0.141601825842697 0.0577302283203924 -0.0098 -0.0228 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 H24 mock treatment 0.097 0.235 0.31 2.808 2.9 1.52 -0.333 -0.324398174157303 -0.132255220223104 0.9812 0.6307 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I01 compound treatment 0.6 0.738 0.99 3.412 3.5 1.6 2.013 2.0216018258427 0.557369320872592 1.8122 0.9262 1401560 Maybridge4_002993 Clc1ccc(NC(=O)Nc2ccccc2)c(SCc3ccccc3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I02 compound treatment -0.333 -0.195 -0.26 -0.179 -0.0912 -0.09 -0.056 -0.0473981741573034 -0.0193239557455323 -0.2129 -0.7704 1509609 Maybridge4_002994 CCSc1nnc2nc3c4ccccc4c5ccccc5c3nn12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I03 compound treatment 1.438 1.58 1.74 1.167 1.25 1.13 0.3 0.308601825842697 0.125815142283405 1.7284 0.8317 3179625 Maybridge4_002995 O=C/1N(N=C(Nc2ccccc2)\C1=C\Nc3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I04 compound treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.0976 -0.6428 3064579 Maybridge4_002996 Cn1cnnc1S/C=C/C(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I05 compound treatment 0.125 0.263 0.35 -0.3 -0.212 -0.21 -0.4 -0.391398174157303 -0.159570724627427 -0.008 -0.0183 1063036 Maybridge4_002997 COc1cc(c(OC)cc1C(C)(C)C)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I06 compound treatment -0.412 -0.274 -0.37 0.154 0.242 0.23 0.0 0.00860182584269665 0.00350691360733426 -0.0745 -0.1712 3179626 Maybridge4_002998 CSc1ccc(cc1)C2N[C@@H](C(=O)O)C(C)(C)S2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I07 compound treatment 0.444 0.582 0.78 0.273 0.361 0.35 0.929 0.937601825842697 0.382254728407567 0.8713 0.9327 1248980 Maybridge4_002999 CCNS(=O)(=O)c1ccc(cc1)c2oc3cc(ccc3c2Cl)S(=O)(=O)NCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I08 compound treatment -0.3 -0.162 -0.22 0.111 0.199 0.19 0.111 0.119601825842697 0.0487609582174805 0.014 0.0477 3064580 Maybridge4_003000 O=C/1N2CCCCSC2=N\C1=C\c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I09 compound treatment 0.444 0.582 0.78 -0.444 -0.356 -0.34 0.667 0.675601825842697 0.275438875363799 0.4088 0.4573 1326747 Maybridge4_003001 CN(C)c1ccc(cc1)C2Nc3[nH]nc(C)c3C4=C2C(=O)CCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I10 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.2094 0.6026 3179627 Maybridge4_003002 S=c1[nH]nc(c2ccccc2)c(c1C#N)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I11 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 3063889 Maybridge4_003003 COc1ccc2CC(=O)CCc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I12 compound treatment 1.875 2.01 1.9 0.286 0.374 0.36 0.0 0.00860182584269665 0.00350691360733426 1.3094 0.6761 1333404 Maybridge4_003004 CCCC1C2C(ON1c3ccc(Cl)c(Cl)c3)C(=O)N(C2=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I13 compound treatment 0.0 0.138 0.18 0.704 0.792 0.77 -0.742 -0.733398174157303 -0.299002105318148 0.3763 0.4462 3063891 Maybridge4_003005 CC(C)CC(C(=O)c1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I14 compound treatment 0.125 0.263 0.35 1.214 1.3 1.14 0.2 0.208601825842697 0.0850457327247149 0.9121 0.7605 1366549 Maybridge4_003006 Clc1cc(Cl)cc(c1)N2C(=O)CC(C2=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I15 compound treatment -0.5 -0.362 -0.48 -0.091 -0.00317 0.0 -0.333 -0.324398174157303 -0.132255220223104 -0.3578 -0.7126 1552090 Maybridge4_003007 O=c1c(coc2ccccc12)c3nnn[nH]3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I16 compound treatment 0.125 0.263 0.35 -0.1 -0.0122 -0.01 0.7 0.708601825842697 0.288892780518166 0.3627 0.7974 1232818 Maybridge4_003008 CSc1nc2ccccc2c(=O)n1CC(=O)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I17 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.111 -0.102398174157303 -0.041747131002812 0.0072 0.0312 3063892 Maybridge4_003009 COc1cc2ccc(=O)oc2cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I18 compound treatment -0.533 -0.395 -0.53 -0.083 0.00483 0.0 -0.2 -0.191398174157303 -0.0780319055100464 -0.3474 -0.6504 3063893 Maybridge4_003010 CN/1\C(=N/C(=O)C)\NC(=O)\C1=C/c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I19 compound treatment -0.125 0.0127 0.02 -0.182 -0.0942 -0.09 -0.091 -0.0823981741573033 -0.0335932490910739 -0.0622 -0.631 1630014 Maybridge4_003011 NC(CCc1ccccc1Cl)c2ccc3OCCOc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I20 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 0.111 0.119601825842697 0.0487609582174805 0.1276 0.6689 1530797 Maybridge4_003012 CCC1(CC)COC2(OC1)C(=O)Nc3ccc(F)cc32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I21 compound treatment 0.875 1.01 1.35 1.0 1.09 1.05 0.9 0.908601825842697 0.370431599635547 1.6036 0.9138 3063895 Maybridge4_003013 Cc1cc(oc2cc3ccccc3c12)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I22 compound treatment -0.2 -0.0623 -0.08 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.083 0.3478 3179717 Maybridge4_003014 Cc1cccc(c1)n2ncc3ccccc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I23 mock treatment 0.375 0.513 0.69 0.125 0.213 0.21 0.143 0.151601825842697 0.0618071692762614 0.5503 0.7662 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 I24 mock treatment -0.091 0.0467 0.06 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.0535 0.4501 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J01 compound treatment 0.0 0.138 0.18 -0.455 -0.367 -0.36 -0.385 -0.376398174157303 -0.153455313193623 -0.1876 -0.4375 1715355 Maybridge4_003015 OC(=O)COCC(=O)Nc1cnccn1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J02 compound treatment 0.714 0.852 1.14 0.65 0.738 0.71 -0.1 -0.0913981741573034 -0.037262495951356 1.0483 0.7796 1137874 Maybridge4_003016 Cc1cccc(C)c1n2c(n[nH]c2=S)C3CC4CCC3O4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J03 compound treatment 0.5 0.638 0.85 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.6132 0.6992 1593696 Maybridge4_003017 CN(C)N1C(=O)c2cccc3cccc(C1=O)c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J04 compound treatment -0.125 0.0127 0.02 -0.3 -0.212 -0.21 -0.222 -0.213398174157303 -0.0870011756129582 -0.159 -0.7108 3063897 Maybridge4_003018 CC(=O)Nc1ccc(Br)c(c1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J05 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3503 0.6671 1249809 Maybridge4_003019 CC(C)c1ccc(Nc2nnns2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J06 compound treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 -0.111 -0.102398174157303 -0.041747131002812 -0.105 -0.6425 1591476 Maybridge4_003020 CCN(CC)c1nc2ccccc2c(=O)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J07 compound treatment 0.333 0.471 0.63 0.0 0.0878 0.09 0.2 0.208601825842697 0.0850457327247149 0.4615 0.7204 1593840 Maybridge4_003021 CCN(CC)C(=S)Oc1ccccc1C(=O)Nc2ccc(Cl)c(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J08 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0356 -0.206 3063932 Maybridge4_003022 Clc1cc(Cl)cc(Oc2nc(ns2)c3ccccc3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J09 compound treatment 0.455 0.593 0.79 -0.097 -0.00917 -0.01 0.625 0.633601825842697 0.258315723349149 0.6014 0.7217 1389101 Maybridge4_003023 OC(=O)CCC(=O)Nc1cccc(F)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J10 compound treatment 2.8 2.94 2.13 1.111 1.2 1.1 1.125 1.1336018258427 0.43606180569142 2.118 0.8688 3063933 Maybridge4_003024 Cc1nc(S)c(C#N)c(C)c1CCC#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J11 compound treatment 2.143 2.28 1.98 -0.222 -0.134 -0.13 -0.2 -0.191398174157303 -0.0780319055100464 1.0234 0.5152 3179718 Maybridge4_003025 Cc1nnc(Nc2cccc(Cl)c2C)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J12 compound treatment 0.222 0.36 0.48 -0.15 -0.0622 -0.06 -0.222 -0.213398174157303 -0.0870011756129582 0.1926 0.3912 3063934 Maybridge4_003026 CNC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J13 compound treatment 0.0 0.138 0.18 -0.062 0.0258 0.03 -0.214 -0.205398174157303 -0.083739622848263 0.0724 0.3551 1446584 Maybridge4_003027 Cc1cc(Br)ccc1NC(=S)Nc2cccc(NC(=O)c3ccccc3O)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J14 compound treatment 0.143 0.281 0.38 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 0.1436 0.3618 3179719 Maybridge4_003028 CCOC(=O)c1cc(nc(O)c1C#N)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J15 compound treatment -0.25 -0.112 -0.15 -0.125 -0.0372 -0.04 -0.333 -0.324398174157303 -0.132255220223104 -0.1838 -0.9042 3063936 Maybridge4_003029 O=c1cc(nc2scc(c3ccccc3)n12)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J16 compound treatment -0.143 -0.00531 -0.01 -0.2 -0.112 -0.11 0.222 0.230601825842697 0.0940150028276267 -0.0125 -0.0871 3179720 Maybridge4_003030 CCOC(=O)NC(=S)Nc1ccc(cc1)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J17 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.3 -0.291398174157303 -0.118801315068737 0.0868 0.3693 3063937 Maybridge4_003031 Cc1nc(S)nc(O)c1CC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J18 compound treatment 1.5 1.64 1.77 0.5 0.588 0.57 0.455 0.463601825842697 0.189007727099375 1.4587 0.7812 3179721 Maybridge4_003032 Sc1nnc([nH]1)C2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J19 compound treatment 0.0 0.138 0.18 0.176 0.264 0.26 0.1 0.108601825842697 0.0442763231660246 0.2793 0.8785 3063939 Maybridge4_003033 COc1ccc(CCn2c(=S)[nH]c3cc(ccc23)C(F)(F)F)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J20 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.2169 0.6276 3179722 Maybridge4_003034 N#Cc1ccc(cc1)C2SCCCS2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J21 compound treatment 3.4 3.54 2.23 0.083 0.171 0.17 0.222 0.230601825842697 0.0940150028276267 1.4384 0.6421 3179723 Maybridge4_003035 FC(F)(F)c1cccc(c1)N2C(CC(=O)NC2=S)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J22 compound treatment -0.3 -0.162 -0.22 -0.125 -0.0372 -0.04 -0.25 -0.241398174157303 -0.0984166102893915 -0.2029 -0.8419 3063940 Maybridge4_003036 Oc1nnc(n2cccc12)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J23 mock treatment -0.3 -0.162 -0.22 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 -0.13 -0.5984 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 J24 mock treatment -0.075 0.0627 0.08 0.5 0.588 0.57 -0.136 -0.127398174157303 -0.0519394833924846 0.347 0.6007 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K01 compound treatment 0.222 0.36 0.48 -0.027 0.0608 0.06 0.182 0.190601825842697 0.0777072390041506 0.3565 0.7266 1466072 Maybridge4_003037 CC(C)(C)c1ccc(CSCC(=O)Nc2ccccc2C#N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K02 compound treatment 1.0 1.14 1.52 0.875 0.963 0.93 1.0 1.0086018258427 0.411201009194237 1.6537 0.9034 1417054 Maybridge4_003038 COc1ccc(Cc2nc(n[nH]c2=S)c3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K03 compound treatment 0.556 0.694 0.93 -0.2 -0.112 -0.11 -0.087 -0.0783981741573033 -0.0319624727087263 0.4542 0.4862 1566854 Maybridge4_003039 Cc1ccc(C(=O)Nc2ccccc2)c(C)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K04 compound treatment 0.0 0.138 0.18 -0.5 -0.412 -0.4 0.0 0.00860182584269665 0.00350691360733426 -0.1221 -0.2779 1404328 Maybridge4_003040 CCC1(CC)C(=O)c2cc3ccccc3cc2C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K05 compound treatment 0.083 0.221 0.3 -0.3 -0.212 -0.21 0.6 0.608601825842697 0.248123370959476 0.195 0.4463 1489684 Maybridge4_003041 CNC(=O)c1ccccc1Sc2ccccc2C(=O)NC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K06 compound treatment -0.556 -0.418 -0.56 -0.545 -0.457 -0.44 -0.333 -0.324398174157303 -0.132255220223104 -0.6548 -0.9027 3179724 Maybridge4_003042 NC(=N)/N=C(\N)/Nc1ccc(Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K07 compound treatment -0.5 -0.362 -0.48 -0.364 -0.276 -0.27 0.182 0.190601825842697 0.0777072390041506 -0.3891 -0.6966 3063986 Maybridge4_003043 COC(=O)c1c2ccccc2c(C)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K08 compound treatment 0.875 1.01 1.35 3.818 3.91 1.64 0.0 0.00860182584269665 0.00350691360733426 1.7291 0.8138 3179725 Maybridge4_003044 COc1ccc(/C=C\2/N=C3SC(C)C(=O)N3C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K09 compound treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.0492 -0.3338 3063988 Maybridge4_003045 C/C(=C\c1ccccc1)/C(=N/O)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K10 compound treatment -0.545 -0.407 -0.54 -0.417 -0.329 -0.32 0.0 0.00860182584269665 0.00350691360733426 -0.4963 -0.7867 3179726 Maybridge4_003046 N#C/C(=C\C(=C\N1CCOCC1)\c2ccccc2)/c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K11 compound treatment 2.077 2.21 1.96 2.0 2.09 1.37 0.875 0.883601825842697 0.360239247245874 2.1336 0.881 1700846 Maybridge4_003047 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)n2ccnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K12 compound treatment 0.231 0.369 0.49 -0.286 -0.198 -0.19 0.5 0.508601825842697 0.207353961400786 0.2935 0.5166 1550463 Maybridge4_003048 O=C1CSCC(=O)N1c2cccnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K13 compound treatment 0.556 0.694 0.93 -0.286 -0.198 -0.19 -0.2 -0.191398174157303 -0.0780319055100464 0.3795 0.3995 1209004 Maybridge4_003049 COC(=O)C1=C(O)C2(CC(=C(O)C(C1)(C2)C(=O)O)C(=O)OC)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K14 compound treatment -0.25 -0.112 -0.15 -0.125 -0.0372 -0.04 -0.222 -0.213398174157303 -0.0870011756129582 -0.1577 -0.8898 3063990 Maybridge4_003050 FC(F)(F)Oc1ccc(/N=c/2\[nH]c(=O)c3ccccc3o2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K15 compound treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 -0.1 -0.0913981741573034 -0.037262495951356 -0.0247 -0.5285 3179727 Maybridge4_003051 FC(F)(F)c1ccc(Oc2ccc(Oc3ccc(cn3)C(F)(F)F)cc2)nc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K16 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 0.444 0.452601825842697 0.184523092047919 0.211 0.8096 3063992 Maybridge4_003052 COC(=O)/C=C\1/NCC(CNC1=O)OC(=O)c2ccc(cc2)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K17 compound treatment 0.375 0.513 0.69 -0.455 -0.367 -0.36 0.091 0.0996018258426967 0.0406070763057424 0.2139 0.2766 1628564 Maybridge4_003053 C1Cc2nc(ccc2-c3ccccc13)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K18 compound treatment 1.1 1.24 1.58 1.231 1.32 1.15 0.2 0.208601825842697 0.0850457327247149 1.6246 0.8309 3179728 Maybridge4_003054 CC1CC(CC(C)(C)C1)NC(=S)Nc2ccc(I)cc2F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K19 compound treatment -0.222 -0.0843 -0.11 -0.364 -0.276 -0.27 -0.3 -0.291398174157303 -0.118801315068737 -0.288 -0.9186 3063993 Maybridge4_003055 Cn1c(=O)n(C)c2ncn(CCCCn3cnc4n(C)c(=O)n(C)c(=O)c34)c2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K20 compound treatment 0.25 0.388 0.52 0.273 0.361 0.35 0.25 0.258601825842697 0.10543043750406 0.5618 0.8863 3179729 Maybridge4_003056 CSc1cccc(c1)N2C(=O)C3CC=C(C)CC3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K21 compound treatment 4.6 4.74 2.38 3.667 3.75 1.62 0.625 0.633601825842697 0.258315723349149 2.4586 0.8507 1568172 Maybridge4_003057 OCC(C(O)c1ccccc1)N2C(=O)c3ccccc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K22 compound treatment 1.0 1.14 1.52 -0.1 -0.0122 -0.01 0.5 0.508601825842697 0.207353961400786 0.991 0.6456 1396421 Maybridge4_003058 NNC(=O)c1cc2CCc3ccccc3-c2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K23 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.778 0.786601825842697 0.320692919973945 0.3405 0.8975 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 K24 mock treatment -0.286 -0.148 -0.2 0.3 0.388 0.38 0.273 0.281601825842697 0.114807401702559 0.1686 0.3834 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L01 compound treatment -0.111 0.0267 0.04 -0.529 -0.441 -0.43 -0.545 -0.536398174157303 -0.218686368487528 -0.3523 -0.7321 3179730 Maybridge4_003059 Cc1c(sc2nc(nn12)C(F)(F)F)C(=O)Cc3c(O)c4ccccc4oc3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L02 compound treatment -0.111 0.0267 0.04 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.1338 0.6831 3063994 Maybridge4_003060 FC(F)(F)c1cc(cc(c1)C(F)(F)F)N2C(=O)CC3(CCCC3)C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L03 compound treatment 0.444 0.582 0.78 0.083 0.171 0.17 0.125 0.133601825842697 0.0544686755556971 0.5759 0.7227 3179731 Maybridge4_003061 CCOc1ccc(Br)cc1/C=N/c2ccc3OCOc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L04 compound treatment 2.727 2.86 2.12 0.0 0.0878 0.09 -0.231 -0.222398174157303 -0.0906704224732404 1.2183 0.5748 1505741 Maybridge4_003062 CC(C)c1ccc(NS(=O)(=O)c2ccc(cc2)N3C(=O)CCC3=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L05 compound treatment 4.636 4.77 2.38 0.167 0.255 0.25 0.5 0.508601825842697 0.207353961400786 1.6369 0.6812 3064031 Maybridge4_003063 Nc1ccccc1NC(=S)Nc2ccccc2C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L06 compound treatment 0.0 0.138 0.18 1.077 1.16 1.09 -0.364 -0.355398174157303 -0.144893737186298 0.6506 0.5847 3064032 Maybridge4_003064 CN(C)c1nc2ccccc2c(=O)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L07 compound treatment -0.417 -0.279 -0.37 -0.462 -0.374 -0.36 -0.222 -0.213398174157303 -0.0870011756129582 -0.475 -0.9004 3179732 Maybridge4_003065 CCN(CC)C(=S)Oc1ccc(I)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L08 compound treatment -0.25 -0.112 -0.15 -0.182 -0.0942 -0.09 -0.3 -0.291398174157303 -0.118801315068737 -0.2079 -0.9805 3179733 Maybridge4_003066 FC(F)(F)c1cc(Cl)c2nc(cn2c1)C(=O)NC(=O)Nc3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L09 compound treatment -0.417 -0.279 -0.37 -0.5 -0.412 -0.4 -0.417 -0.408398174157303 -0.166501524252404 -0.5421 -0.9489 1015049 Maybridge4_003067 CC(=O)Nc1ccc(Cl)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L10 compound treatment 0.118 0.256 0.34 -0.167 -0.0792 -0.08 0.0 0.00860182584269665 0.00350691360733426 0.1551 0.4428 3064035 Maybridge4_003068 CCOC(=O)/C(=N/O)/C1=NN=C(N)SC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L11 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.286 0.294601825842697 0.120107424945189 0.2247 0.9535 3179734 Maybridge4_003069 CC(C)Nc1nnc(C)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L12 compound treatment 11.5 11.6 2.72 2.077 2.16 1.39 2.474 2.4826018258427 0.597845931214083 2.719 0.8731 3064037 Maybridge4_003070 CN(C)C(=O)Nc1cc(C)n(n1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L13 compound treatment 0.0 0.138 0.18 0.75 0.838 0.81 -0.037 -0.0283981741573033 -0.0115777679293812 0.568 0.6827 3179735 Maybridge4_003071 Cc1cccc(C)c1/N=C/2\NC(C)(CO)CS2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L14 compound treatment 0.545 0.683 0.91 -0.125 -0.0372 -0.04 0.583 0.591601825842697 0.241192571334499 0.6454 0.6832 1316254 Maybridge4_003072 Cc1cc2C(=O)NC(=O)c2c(Sc3ccc(Cl)cc3)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L15 compound treatment -0.25 -0.112 -0.15 -0.25 -0.162 -0.16 -0.222 -0.213398174157303 -0.0870011756129582 -0.2276 -0.9724 3064038 Maybridge4_003073 Clc1ccc(cc1)c2csc3nc(cc(=O)n23)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L16 compound treatment 0.407 0.545 0.73 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.6113 0.7658 1158628 Maybridge4_003074 CNC(=O)Nc1ccc(cc1Br)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L17 compound treatment -0.5 -0.362 -0.48 -0.25 -0.162 -0.16 -0.357 -0.348398174157303 -0.14203987851719 -0.4523 -0.8557 3064039 Maybridge4_003075 FC(F)(F)c1cc(cc(c1)C(F)(F)F)n2c(S)nc3ccccc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L18 compound treatment 2.375 2.51 2.04 0.083 0.171 0.17 0.0 0.00860182584269665 0.00350691360733426 1.2749 0.6231 1188106 Maybridge4_003076 Clc1cccc(Cl)c1c2nscc2NC(=O)NN3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L19 compound treatment 0.385 0.523 0.7 1.0 1.09 1.05 0.778 0.786601825842697 0.320692919973945 1.1967 0.9177 3064040 Maybridge4_003077 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2cn3ccccc3n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L20 compound treatment 0.25 0.388 0.52 0.667 0.755 0.73 0.083 0.0916018258426967 0.0373455235410472 0.7427 0.8283 3178150 Maybridge4_003078 CNC(=O)Oc1ccc(cc1)c2nc(CSc3ccc(Cl)cc3)cs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L21 compound treatment 0.867 1.0 1.34 0.143 0.231 0.22 0.385 0.393601825842697 0.160469140408292 0.9971 0.7273 1216087 Maybridge4_003079 CC(C)c1ccc(NCC(O)CSc2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L22 compound treatment 0.0 0.138 0.18 0.313 0.401 0.39 0.176 0.184601825842697 0.0752610744306292 0.3738 0.8572 3064086 Maybridge4_003080 OCc1nc(cs1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L23 mock treatment -0.333 -0.195 -0.26 -0.2 -0.112 -0.11 -0.643 -0.634398174157303 -0.258640389855044 -0.3628 -0.9466 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 L24 mock treatment -0.385 -0.247 -0.33 -0.078 0.00983 0.01 0.4 0.408601825842697 0.166584551842096 -0.0892 -0.2409 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M01 compound treatment 0.0 0.138 0.18 -0.344 -0.256 -0.25 0.456 0.464601825842697 0.189415421194962 0.0724 0.1999 1228182 Maybridge4_003081 O=C(Nc1ccc2OCOc2c1)C(=S)NCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M02 compound treatment 0.0 0.138 0.18 3.0 3.09 1.54 0.231 0.239601825842697 0.0976842496879089 1.0545 0.6765 3064088 Maybridge4_003082 CCOC(=O)CSc1nnc(c2ccccc2)c(=O)n1c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M03 compound treatment -0.714 -0.576 -0.77 -0.455 -0.367 -0.36 -0.25 -0.241398174157303 -0.0984166102893915 -0.7069 -0.8276 3178151 Maybridge4_003083 CC1(C)OC(=O)C(=Cc2ccoc2)C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M04 compound treatment -0.143 -0.00531 -0.01 -0.444 -0.356 -0.34 -0.125 -0.116398174157303 -0.0474548483410286 -0.2306 -0.6623 3178152 Maybridge4_003084 C[C@]1(O)CCC2C3CC[C@H]4CC(=O)/C(=C/c5ccccc5)/CC4(C)C3CCC21C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M05 compound treatment 0.25 0.388 0.52 -0.2 -0.112 -0.11 -0.333 -0.324398174157303 -0.132255220223104 0.1601 0.2934 2077623 Maybridge4_003085 CNC(=O)c1ccccc1[S+]2N(C)C(=O)c3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M06 compound treatment -0.25 -0.112 -0.15 -0.36 -0.272 -0.26 -0.333 -0.324398174157303 -0.132255220223104 -0.3152 -0.9526 3064090 Maybridge4_003086 Cc1ccc(cc1)C(=O)/C=C/Nc2ccc(cc2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M07 compound treatment -0.125 0.0127 0.02 -0.3 -0.212 -0.21 -0.077 -0.0683981741573033 -0.0278855317528573 -0.1249 -0.6005 3064091 Maybridge4_003087 FC(F)(F)C(=O)N1CCCc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M08 compound treatment -0.273 -0.135 -0.18 -0.182 -0.0942 -0.09 -0.3 -0.291398174157303 -0.118801315068737 -0.2257 -0.961 3178153 Maybridge4_003088 CN(C)/C=C/C=C/1\N=C(OC1=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M09 compound treatment -0.125 0.0127 0.02 -0.167 -0.0792 -0.08 -0.364 -0.355398174157303 -0.144893737186298 -0.1181 -0.7168 1045240 Maybridge4_003089 O(c1ccccc1)c2nc(Oc3ccccc3)nc(Oc4ccccc4)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M10 compound treatment -0.222 -0.0843 -0.11 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.1258 0.3636 1341049 Maybridge4_003090 Oc1c(Cc2ccccc2)c(=O)n(c3ccccc3)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M11 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.4202 0.7534 1250198 Maybridge4_003091 CCN1c2cc(NC(=O)CC)ccc2C(C)CC1(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M12 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.026 -0.0173981741573033 -0.00709313287792522 0.1513 0.7456 1276296 Maybridge4_003092 COC(=O)c1cc(=O)n2CCSc2c1C(=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M13 compound treatment 0.455 0.593 0.79 1.667 1.75 1.29 0.361 0.369601825842697 0.150684482114206 1.2895 0.8474 1660543 Maybridge4_003093 CCC(C)c1cc(N)nc2nc3ccccc3n12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M14 compound treatment -0.222 -0.0843 -0.11 1.308 1.4 1.18 0.083 0.0916018258426967 0.0373455235410472 0.6368 0.5377 1341769 Maybridge4_003094 Fc1ccc(cc1)N2C(=O)CC(C2=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M15 compound treatment 0.769 0.907 1.21 0.5 0.588 0.57 1.0 1.0086018258427 0.411201009194237 1.2658 0.9037 3178154 Maybridge4_003095 CCOC(=O)CCc1c(CC(=O)OCC)c[nH]c1/C=N/O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M16 compound treatment 0.143 0.281 0.38 1.0 1.09 1.05 0.875 0.883601825842697 0.360239247245874 1.0328 0.8791 3064093 Maybridge4_003096 OC(=O)c1ccccc1SC(CC(=O)c2ccc(F)cc2)c3ccc(F)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M17 compound treatment -0.125 0.0127 0.02 -0.091 -0.00317 0.0 -0.125 -0.116398174157303 -0.0474548483410286 -0.0194 -0.3838 3178155 Maybridge4_003097 Clc1ccccc1N/C=C\C2=NN=NC2c3ccc(Br)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M18 compound treatment 8.643 8.78 2.63 12.0 12.1 1.97 9.188 9.1966018258427 0.79706729452463 3.1173 0.9216 3064095 Maybridge4_003098 CN(C)NC(=S)NCc1ccc(F)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M19 compound treatment 0.0 0.138 0.18 0.091 0.179 0.17 2.9 2.9086018258427 0.627569527098816 0.5686 0.8404 3178156 Maybridge4_003099 CC(=O)OC1CCC2C3CC[C@H]4C[C@@H]5C[C@@H]5[C@H](O)C4(C)C3CCC12C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M20 compound treatment 0.364 0.502 0.67 0.0 0.0878 0.09 0.3 0.308601825842697 0.125815142283405 0.5089 0.7401 1273753 Maybridge4_003100 S=C(N1CCN(Cc2ccccc2)CC1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M21 compound treatment -0.125 0.0127 0.02 0.273 0.361 0.35 0.1 0.108601825842697 0.0442763231660246 0.2371 0.6724 3064162 Maybridge4_003101 CCOC(=O)/N=C(/c1ccc(Cl)cc1)\c2cc3ccccc3cn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M22 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 0.143 0.151601825842697 0.0618071692762614 0.4539 0.8089 1623253 Maybridge4_003102 CCOC(=O)CC(Sc1ccccc1N)c2cc(OC)c(OC)c(OC)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M23 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.1911 0.9013 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 M24 mock treatment 0.111 0.249 0.33 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.323 0.8063 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N01 compound treatment -0.25 -0.112 -0.15 -0.308 -0.22 -0.21 -0.154 -0.145398174157303 -0.0592779771130488 -0.244 -0.9124 3178157 Maybridge4_003103 CN(C)c1ccc(/C=C(\C#N)/c2ccc(C)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N02 compound treatment -0.286 -0.148 -0.2 -0.5 -0.412 -0.4 -0.182 -0.173398174157303 -0.0706934117894821 -0.3857 -0.8548 3178158 Maybridge4_003104 FC(F)(F)Oc1ccc(OCc2n[nH]c(=S)o2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N03 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 0.111 0.119601825842697 0.0487609582174805 0.0594 0.2578 1090055 Maybridge4_003105 CC(C)c1ccc(cc1)N2Cc3cc(ccc3N=C2)C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N04 compound treatment -0.25 -0.112 -0.15 0.111 0.199 0.19 -0.364 -0.355398174157303 -0.144893737186298 -0.0592 -0.2084 3064190 Maybridge4_003106 FC(F)(F)Oc1ccc(OC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N05 compound treatment 0.2 0.338 0.45 0.333 0.421 0.41 0.111 0.119601825842697 0.0487609582174805 0.524 0.859 3178159 Maybridge4_003107 Cc1cc(Cl)ccc1NC(=N)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N06 compound treatment 0.333 0.471 0.63 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.4144 0.6527 3178160 Maybridge4_003108 FC(F)(F)c1cnc(NCCNC(=O)C(F)(F)Sc2ccccc2)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N07 compound treatment -0.222 -0.0843 -0.11 -0.353 -0.265 -0.26 0.1 0.108601825842697 0.0442763231660246 -0.1877 -0.6614 3064194 Maybridge4_003109 CCN(CC)C(=S)Oc1ccc(C#N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N08 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.2765 0.5574 3064195 Maybridge4_003110 CC(C)(C)CC(C)(C)NC(=O)c1cccc(/N=C/c2ccccc2O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N09 compound treatment 1.5 1.64 1.77 0.083 0.171 0.17 -0.091 -0.0823981741573033 -0.0335932490910739 1.0971 0.6176 1463402 Maybridge4_003111 CCc1ccccc1NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N10 compound treatment -0.273 -0.135 -0.18 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 -0.1042 -0.5758 3064198 Maybridge4_003112 Clc1ccc(SC(=S)NC2CCCCC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N11 compound treatment 0.625 0.763 1.02 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 0.4536 0.4333 1288025 Maybridge4_003113 Clc1ccc(cc1)C(=O)COC(=O)c2ccccc2NCc3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N12 compound treatment 0.9 1.04 1.39 0.375 0.463 0.45 0.0 0.00860182584269665 0.00350691360733426 1.0616 0.7283 3064199 Maybridge4_003114 OC(=O)c1cc(O)nc2c(cccc12)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N13 compound treatment -0.429 -0.291 -0.39 -0.125 -0.0372 -0.04 -0.273 -0.264398174157303 -0.10779357448789 -0.3078 -0.7589 3178161 Maybridge4_003115 CC1CCCC(C)N1C(=S)NCCCN2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N14 compound treatment -0.375 -0.237 -0.32 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.132 -0.402 3178162 Maybridge4_003116 CCOC(=O)c1cc(nc(OC(=O)N(C)C)c1C#N)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N15 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.1103 0.5078 3064201 Maybridge4_003117 COc1ccc(/N=C/2\SCC(=O)N2CCc3ccc(OC)c(OC)c3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N16 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.455 -0.446398174157303 -0.181993899884707 -0.0462 -0.2291 3178163 Maybridge4_003118 Clc1cn(CCC#N)cc(Cl)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N17 compound treatment -0.125 0.0127 0.02 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.0632 -0.4821 3064203 Maybridge4_003119 CC1=NNC(=O)C1Cc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N18 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.0903 0.8822 1440599 Maybridge4_003120 CCOC(=O)Cn1c(noc1=O)c2c(Cl)cccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N19 compound treatment -0.2 -0.0623 -0.08 0.1 0.188 0.18 0.0 0.00860182584269665 0.00350691360733426 0.0589 0.2946 3178164 Maybridge4_003121 Cc1cc(C)c(OC(=O)/C=C/c2cccs2)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N20 compound treatment 2.111 2.25 1.97 0.444 0.532 0.51 2.0 2.0086018258427 0.556067194301071 1.7568 0.8316 3064205 Maybridge4_003122 CSc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(n1)c3ccccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N21 compound treatment -0.364 -0.226 -0.3 -0.222 -0.134 -0.13 -0.125 -0.116398174157303 -0.0474548483410286 -0.2771 -0.8329 1468063 Maybridge4_003123 CC(C)c1ccc(NCC(O)COc2ccc(Cl)c(Cl)c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N22 compound treatment 0.375 0.513 0.69 0.857 0.945 0.91 0.714 0.722601825842697 0.294600497856383 1.094 0.9267 3064206 Maybridge4_003124 O=C1CNC(=S)N1CCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N23 mock treatment 0.0 0.138 0.18 0.2 0.288 0.28 -0.091 -0.0823981741573033 -0.0335932490910739 0.2478 0.7381 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 N24 mock treatment -0.3 -0.162 -0.22 0.0 0.0878 0.09 0.333 0.341601825842697 0.139269047437773 0.0042 0.0156 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O01 compound treatment -0.5 -0.362 -0.48 -0.5 -0.412 -0.4 -0.545 -0.536398174157303 -0.218686368487528 -0.6363 -0.9574 1118081 Maybridge4_003125 NNC(=O)CNc1ccc2OCOc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O02 compound treatment 0.125 0.263 0.35 -0.222 -0.134 -0.13 0.1 0.108601825842697 0.0442763231660246 0.1533 0.4066 3178165 Maybridge4_003126 CCOC(=O)c1cnc(S/C=C/C(=O)c2ccc(C)cc2)nc1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O03 compound treatment -0.125 0.0127 0.02 1.556 1.64 1.26 3.111 3.1196018258427 0.6402552873933 1.1063 0.7832 1121873 Maybridge4_003127 OC(=O)c1ccccc1S(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O04 compound treatment -0.25 -0.112 -0.15 -0.4 -0.312 -0.3 -0.4 -0.391398174157303 -0.159570724627427 -0.3533 -0.9464 3064232 Maybridge4_003128 Clc1ccc(cc1)C(=O)O/C=C/C(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O05 compound treatment 1.556 1.69 1.79 0.2 0.288 0.28 -0.091 -0.0823981741573033 -0.0335932490910739 1.1754 0.6485 3178166 Maybridge4_003129 CNC(=O)c1cccc2cccc(Br)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O06 compound treatment -0.778 -0.64 -0.86 -0.81 -0.722 -0.7 -0.5 -0.491398174157303 -0.200340134186117 -1.0136 -0.9023 3178167 Maybridge4_003130 COc1ccc(cc1)C(=O)/C=C/Nc2ccc(cc2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O07 compound treatment -0.089 0.0487 0.07 0.273 0.361 0.35 0.0 0.00860182584269665 0.00350691360733426 0.2413 0.679 3064235 Maybridge4_003131 N#CN=C(NC1CCCCC1)NC2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O08 compound treatment -0.222 -0.0843 -0.11 -0.583 -0.495 -0.48 -0.4 -0.391398174157303 -0.159570724627427 -0.434 -0.8383 3178168 Maybridge4_003132 Fc1ccc(cc1)C(=O)/C=C/Sc2nc3cc(Cl)ccc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O09 compound treatment -0.417 -0.279 -0.37 0.067 0.155 0.15 1.444 1.4526018258427 0.488843186618598 0.1532 0.242 1715504 Maybridge4_003133 CN1C(=O)C(Cc2ccccc2)(c3ccccc13)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O10 compound treatment -0.143 -0.00531 -0.01 -0.333 -0.245 -0.24 -0.222 -0.213398174157303 -0.0870011756129582 -0.1914 -0.7567 1565110 Maybridge4_003134 CN(C)C(=O)Oc1cc(C)n(C)c(=O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O11 compound treatment -0.667 -0.529 -0.71 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 -0.3809 -0.5338 3064240 Maybridge4_003135 C/C=C(\C(=N\O)\C)/c1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O12 compound treatment -0.571 -0.433 -0.58 -0.4 -0.312 -0.3 1.188 1.1966018258427 0.447598992198331 -0.2505 -0.3163 1124022 Maybridge4_003136 CC(=O)n1c(cc(c(C#N)c1=O)c2ccc(C)cc2)c3ccc(C)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O13 compound treatment -0.111 0.0267 0.04 -0.222 -0.134 -0.13 -0.4 -0.391398174157303 -0.159570724627427 -0.1465 -0.7017 1736617 Maybridge4_003137 COc1ccc(cc1)c2nc([nH]c(=O)c2C#N)N(C)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O14 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.333 -0.324398174157303 -0.132255220223104 0.1489 0.486 3178250 Maybridge4_003138 FC(F)(F)c1ccc(/C=C(\C#N)/c2c[nH]c3ccccc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O15 compound treatment 0.125 0.263 0.35 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 0.1657 0.4676 1429244 Maybridge4_003139 CCOC(=O)Cc1c(C)[nH]c(C(=O)OCC)c1CC(=O)OCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O16 compound treatment 1.5 1.64 1.77 -0.05 0.0378 0.04 -0.2 -0.191398174157303 -0.0780319055100464 0.9971 0.5632 1373405 Maybridge4_003140 CC(=O)SC1CC(=O)N(C1=O)c2ccc(cc2)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O17 compound treatment 0.333 0.471 0.63 0.0 0.0878 0.09 0.364 0.372601825842697 0.151907564400967 0.5001 0.766 3178251 Maybridge4_003141 O=C(C/C(=C\1/Cc2ccccc2C1=O)/c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O18 compound treatment 11.351 11.5 2.72 11.692 11.8 1.97 9.35 9.3586018258427 0.799024965077029 3.1664 0.918 3064242 Maybridge4_003142 CN(C)NC(=S)NCc1ccc(C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O19 compound treatment -0.091 0.0467 0.06 -0.5 -0.412 -0.4 -0.273 -0.264398174157303 -0.10779357448789 -0.2566 -0.6138 3178252 Maybridge4_003143 CCOC(=O)OC1CCC2C3CCC4=CC(=O)C(=C)CC4(C)C3CCC12C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O20 compound treatment -0.4 -0.262 -0.35 -0.467 -0.379 -0.37 -0.4 -0.391398174157303 -0.159570724627427 -0.5065 -0.9518 1442612 Maybridge4_003144 Cc1cc(NCn2ncc3ccccc3c2=O)ccc1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O21 compound treatment 10.286 10.4 2.69 2.167 2.25 1.41 1.333 1.3416018258427 0.471975266675781 2.637 0.8589 3178253 Maybridge4_003145 Brc1ccc(cc1)c2cnc(/C=C/C=C/N3CCOCC3)s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O22 compound treatment 0.0 0.138 0.18 -0.273 -0.185 -0.18 -0.154 -0.145398174157303 -0.0592779771130488 -0.0315 -0.1194 1286622 Maybridge4_003146 O=C1c2ccccc2-c3c1c4ccccc4c(=O)n3CC5CC5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O23 mock treatment -0.5 -0.362 -0.48 -0.077 0.0108 0.01 -0.267 -0.258398174157303 -0.105347409914369 -0.3344 -0.6745 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 O24 mock treatment 0.231 0.369 0.49 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.2239 0.4436 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P01 compound treatment -0.111 0.0267 0.04 -0.444 -0.356 -0.34 -0.3 -0.291398174157303 -0.118801315068737 -0.2471 -0.6742 3178254 Maybridge4_003147 COc1ccc(/C=C(\C#N)/c2ccc(OC)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P02 compound treatment 1.2 1.34 1.63 -0.125 -0.0372 -0.04 1.4 1.4086018258427 0.482326928496085 1.2 0.7049 1202102 Maybridge4_003148 COc1ccc(cc1OC)C2SC(=S)NC(=C2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P03 compound treatment 2.667 2.8 2.1 -0.111 -0.0232 -0.02 1.3 1.3086018258427 0.466674782904268 1.471 0.6826 3178255 Maybridge4_003149 O=C(NC(=S)N1CCCCC1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P04 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 0.455 0.463601825842697 0.189007727099375 0.6504 0.7414 3178256 Maybridge4_003150 Cc1cc(Sc2ccc(Cl)cc2)nc(n1)c3ccccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P05 compound treatment 4.0 4.14 2.31 6.364 6.45 1.81 2.9 2.9086018258427 0.627569527098816 2.7412 0.9133 3064323 Maybridge4_003151 CCOC(=O)NC(=S)Nc1ccc(F)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P06 compound treatment 3.444 3.58 2.24 -0.364 -0.276 -0.27 0.5 0.508601825842697 0.207353961400786 1.2577 0.5555 1496124 Maybridge4_003152 Nc1nc(Cc2ccc(F)cc2F)no1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P07 compound treatment -0.545 -0.407 -0.54 -0.182 -0.0942 -0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.4172 -0.7466 1646965 Maybridge4_003153 Oc1cc(O)n(Cc2ccco2)c(=S)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P08 compound treatment 0.25 0.388 0.52 1.067 1.15 1.08 1.0 1.0086018258427 0.411201009194237 1.1621 0.9155 3178257 Maybridge4_003154 COc1cc(NC(=O)C(Sc2nc(C)cc(C)c2C#N)c3ccccc3)c(OC)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P09 compound treatment 6.385 6.52 2.52 6.583 6.67 1.82 2.308 2.3166018258427 0.584434771545846 2.8403 0.899 1555108 Maybridge4_003155 Sc1nc2ccccc2c(=O)n1CCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P10 compound treatment -0.316 -0.178 -0.24 -0.647 -0.559 -0.54 -0.333 -0.324398174157303 -0.132255220223104 -0.5266 -0.8687 1688911 Maybridge4_003156 CN(C(=O)N(C)C(=O)c1ccccc1)C(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P11 compound treatment 2.615 2.75 2.09 0.182 0.27 0.26 1.846 1.8546018258427 0.539830983403741 1.6708 0.7675 1186033 Maybridge4_003157 CCNC(=S)Nc1ccc(NC(=O)c2ccccc2O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P12 compound treatment -0.095 0.0427 0.06 -0.25 -0.162 -0.16 0.235 0.243601825842697 0.0993150260702565 -4.0E-4 -0.0019 3064360 Maybridge4_003158 CN(C)/C=N/c1nonc1c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P13 compound treatment -0.111 0.0267 0.04 -0.25 -0.162 -0.16 -0.3 -0.291398174157303 -0.118801315068737 -0.1386 -0.6929 3178258 Maybridge4_003159 COc1ccccc1/C=C(\C#N)/c2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P14 compound treatment 0.2 0.338 0.45 0.111 0.199 0.19 0.083 0.0916018258426967 0.0373455235410472 0.3933 0.7992 1641024 Maybridge4_003160 CC(C)NC(=O)Oc1noc2ccc(Cl)cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P15 compound treatment -0.111 0.0267 0.04 -0.25 -0.162 -0.16 -0.222 -0.213398174157303 -0.0870011756129582 -0.1203 -0.6572 3178259 Maybridge4_003161 CS/C(=N\c1c(C)cccc1C)/N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P16 compound treatment 2.444 2.58 2.06 0.3 0.388 0.38 1.75 1.7586018258427 0.528884010387134 1.7088 0.7929 1687023 Maybridge4_003162 CC(C)(C)C(=O)Nc1cccc(c1)c2cc(no2)c3c(Cl)cccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P17 compound treatment 1.778 1.92 1.87 0.538 0.626 0.61 -0.086 -0.0773981741573033 -0.0315547786131394 1.4118 0.7178 3064362 Maybridge4_003163 Cc1nc(S)nc(O)c1Cc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P18 compound treatment 4.0 4.14 2.31 3.417 3.5 1.6 0.875 0.883601825842697 0.360239247245874 2.4643 0.87 1159384 Maybridge4_003164 COC(=O)c1c(NC(=O)NCc2ccccc2)onc1c3c(Cl)cccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P19 compound treatment -0.364 -0.226 -0.3 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.2476 -0.7521 1135236 Maybridge4_003165 Clc1ccc(cc1)C(=O)Oc2ccccc2OCC(=O)NCc3ccccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P20 compound treatment 0.636 0.774 1.03 3.0 3.09 1.54 1.727 1.7356018258427 0.526158149729389 1.7928 0.9279 3178260 Maybridge4_003166 CSc1nc(NC(=O)NS(=O)(=O)Cc2ccc(Cl)cc2Cl)nc(n1)N3CCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P21 compound treatment 0.933 1.07 1.43 4.9 4.99 1.73 2.714 2.7226018258427 0.615336218430088 2.1778 0.9368 1287410 Maybridge4_003167 CSc1nc2ccccc2c(=O)n1c3cccnc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P22 compound treatment -0.944 -0.806 -1.08 -0.385 -0.297 -0.29 -0.068 -0.0593981741573034 -0.0242162848925752 -0.8024 -0.7191 3178261 Maybridge4_003168 COC(=O)c1ccc(nc1)C(=O)Nc2ccc(cc2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P23 mock treatment 0.333 0.471 0.63 0.211 0.299 0.29 -0.333 -0.324398174157303 -0.132255220223104 0.454 0.6439 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2057 P24 mock treatment -0.211 -0.0733 -0.1 0.071 0.159 0.15 0.286 0.294601825842697 0.120107424945189 0.1016 0.4651 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A01 compound treatment 0.778 0.916 1.22 11.0 11.1 1.95 2.623 2.6316018258427 0.608946990298948 2.1859 0.9169 3064365 Maybridge4_003169 Clc1ccccc1CN2C(=O)CNC2=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A02 compound treatment 1.0 1.14 1.52 0.333 0.421 0.41 0.222 0.230601825842697 0.0940150028276267 1.1676 0.7403 3178262 Maybridge4_003170 Cc1cc(SCC(=O)NN)c(C)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A03 compound treatment 0.059 0.197 0.26 0.091 0.179 0.17 0.75 0.758601825842697 0.309277485297512 0.4303 0.9751 1123055 Maybridge4_003171 Clc1ccccc1OCCN2C(=O)CNC2=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A04 compound treatment 0.286 0.424 0.57 0.333 0.421 0.41 0.25 0.258601825842697 0.10543043750406 0.6231 0.8831 3178263 Maybridge4_003172 CC(=O)N1c2ccccc2C=Cc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A05 compound treatment 1.0 1.14 1.52 1.667 1.75 1.29 0.333 0.341601825842697 0.139269047437773 1.7035 0.852 3178264 Maybridge4_003173 COc1nc(NC(=O)NS(=O)(=O)Nc2cccc3cccnc23)nc(OC)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A06 compound treatment 0.091 0.229 0.31 0.12 0.208 0.2 0.889 0.897601825842697 0.365946964584091 0.504 0.9737 1697760 Maybridge4_003174 S=C(NC1CC2CC1C=C2)Nc3ccc4[nH]ccc4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A07 compound treatment 0.0 0.138 0.18 -0.444 -0.356 -0.34 -0.333 -0.324398174157303 -0.132255220223104 -0.1692 -0.41 3064405 Maybridge4_003175 CNc1nc2c(Cl)cc(Cl)cc2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A08 compound treatment -0.2 -0.0623 -0.08 -0.1 -0.0122 -0.01 3.444 3.4526018258427 0.658099926628979 0.3251 0.49 3064407 Maybridge4_003176 CC(C)OC(=S)Nc1cccc(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A09 compound treatment -0.125 0.0127 0.02 -0.6 -0.512 -0.5 -0.111 -0.102398174157303 -0.041747131002812 -0.3006 -0.6037 3178265 Maybridge4_003177 CCN(C(=O)c1cnccc1C(F)(F)F)c2c(C)cccc2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A10 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.0985 0.4372 1316937 Maybridge4_003178 Cc1ccc(C)c(COc2ccc(C)nc2NC(=S)NCc3ccccc3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A11 compound treatment 0.286 0.424 0.57 0.667 0.755 0.73 0.286 0.294601825842697 0.120107424945189 0.8183 0.8776 3064408 Maybridge4_003179 CC1(C)ONC(=O)N(C1=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A12 compound treatment 0.625 0.763 1.02 -0.143 -0.0552 -0.05 -0.143 -0.134398174157303 -0.0547933420615929 0.5261 0.5146 1490878 Maybridge4_003180 COc1ccccc1C2CCN(CC2)C(=O)c3cccnc3Sc4ccc(C)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A13 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.067 0.0756018258426967 0.0308224180116568 0.1732 0.8443 3064412 Maybridge4_003181 FC(F)(F)c1cccc(c1)n2c(noc2=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A14 compound treatment 1.0 1.14 1.52 2.818 2.91 1.52 1.222 1.2306018258427 0.453575794930475 2.0171 0.9181 1158023 Maybridge4_003182 Sc1nnc(CSCc2cccc3ccccc23)n1C4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A15 compound treatment -0.471 -0.333 -0.45 -0.1 -0.0122 -0.01 -0.222 -0.213398174157303 -0.0870011756129582 -0.3143 -0.692 3064413 Maybridge4_003183 Brc1ccc(cc1)C(=O)CSc2nc(c3cccs3)c(C#N)c(=O)[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A16 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.1546 0.434 1059941 Maybridge4_003184 OC(=O)c1cc2cc(Cl)ccc2oc1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A17 compound treatment 0.111 0.249 0.33 0.8 0.888 0.86 0.375 0.383601825842697 0.156392199452423 0.7786 0.8328 3178266 Maybridge4_003185 Cc1cc(C)cc(Sc2ccc3nnc(c4ccccc4)n3n2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A18 compound treatment 0.25 0.388 0.52 0.222 0.31 0.3 1.9 1.9086018258427 0.54570081042916 0.7875 0.972 3178267 Maybridge4_003186 CC(C)c1ccc(/C=C/2\CSc3ccccc3C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A19 compound treatment 0.875 1.01 1.35 0.1 0.188 0.18 0.0 0.00860182584269665 0.00350691360733426 0.8886 0.6506 3064415 Maybridge4_003187 Cc1cc(Cc2ccc(Cl)cc2)c(=O)[nH]n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A20 compound treatment -0.4 -0.262 -0.35 -0.4 -0.312 -0.3 -0.2 -0.191398174157303 -0.0780319055100464 -0.422 -0.8989 3178268 Maybridge4_003188 O=C(/C=C\1/Nc2ccccc2OC1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A21 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 0.0176 0.0729 3064418 Maybridge4_003189 CCOC(=O)CSc1nc2cccnc2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A22 compound treatment 0.091 0.229 0.31 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.1805 0.5525 3178269 Maybridge4_003190 COc1ccc(cc1)C2=Nc3ccccc3SC(C2)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A23 mock treatment -0.333 -0.195 -0.26 80.143 80.2 2.28 -0.125 -0.116398174157303 -0.0474548483410286 1.1362 0.4957 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 A24 mock treatment -0.6 -0.462 -0.62 0.143 0.231 0.22 -0.111 -0.102398174157303 -0.041747131002812 -0.2519 -0.3825 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B01 compound treatment 0.125 0.263 0.35 0.125 0.213 0.21 0.7 0.708601825842697 0.288892780518166 0.4885 0.9785 1225177 Maybridge4_003191 CCOC(=O)c1c(C)c(=O)oc2n(nc(O)c12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B02 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.375 -0.366398174157303 -0.149378372237754 0.1795 0.4349 1739696 Maybridge4_003192 O=C1N(Cc2ccccc2)S(=O)(=O)c3ccccc3S(=O)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B03 compound treatment 0.143 0.281 0.38 0.25 0.338 0.33 0.444 0.452601825842697 0.184523092047919 0.512 0.9645 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B04 compound treatment -0.286 -0.148 -0.2 -0.111 -0.0232 -0.02 -0.222 -0.213398174157303 -0.0870011756129582 -0.1776 -0.8161 2101805 Maybridge4_003194 CCC(=O)NC(Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B05 compound treatment 0.0 0.138 0.18 -0.455 -0.367 -0.36 -0.222 -0.213398174157303 -0.0870011756129582 -0.1492 -0.3642 1443369 Maybridge4_003195 CCc1ccc2oc3nc(N)c(C#N)cc3c(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B06 compound treatment 0.25 0.388 0.52 -0.056 0.0318 0.03 0.25 0.258601825842697 0.10543043750406 0.3779 0.7133 1585673 Maybridge4_003196 CCOC(=O)CCc1ccc(OCc2ccccc2)c(I)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B07 compound treatment 0.625 0.763 1.02 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.6692 0.6532 3064452 Maybridge4_003197 CC(=O)OC[C@H]1OC[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B08 compound treatment 1.125 1.26 1.59 1.286 1.37 1.17 0.8 0.808601825842697 0.329662190076857 1.7855 0.8911 3178366 Maybridge4_003198 CC1(C)c2ccccc2N3CC(=O)NC31/C=C/c4ccc(F)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B09 compound treatment 0.111 0.249 0.33 -0.4 -0.312 -0.3 1.286 1.2946018258427 0.464383901072746 0.2855 0.4419 1005564 Maybridge4_003199 CC(=O)Nc1ccc(cc1)c2ccc(NC(=O)C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B10 compound treatment 0.75 0.888 1.19 0.625 0.713 0.69 0.429 0.437601825842697 0.178407680614116 1.1866 0.8572 3178367 Maybridge4_003200 Cc1nn(c(O)c1Cc2c(Cl)cccc2Cl)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B11 compound treatment 1.25 1.39 1.66 1.556 1.64 1.26 1.375 1.3836018258427 0.478526655735825 1.9598 0.9178 1167085 Maybridge4_003201 COc1ccc(CC2CCc3ncc(C)cc3C2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B12 compound treatment 1.222 1.36 1.64 0.625 0.713 0.69 0.875 0.883601825842697 0.360239247245874 1.5552 0.8553 3178368 Maybridge4_003202 N/N=C(/Cn1nnc(n1)N2CCCCC2)\c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B13 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 -0.0617 -0.3474 3064453 Maybridge4_003203 S=c1sc2ccccc2n1CCn3c(=S)sc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B14 compound treatment 0.571 0.709 0.95 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.668 0.689 1238987 Maybridge4_003204 CCCc1c(C)nc(SCC(=O)C(C)(C)C)nc1OC(=O)N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B15 compound treatment 0.0 0.138 0.18 1.222 1.31 1.15 0.25 0.258601825842697 0.10543043750406 0.8291 0.7111 3178369 Maybridge4_003205 CC1CN=C(S1)N(CCc2ccccc2)C(=O)Nc3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B16 compound treatment -0.125 0.0127 0.02 -0.5 -0.412 -0.4 -0.222 -0.213398174157303 -0.0870011756129582 -0.2709 -0.6625 1004236 Maybridge4_003206 Cc1ccccc1NC(=N)NC(=N)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B17 compound treatment 0.0 0.138 0.18 -0.444 -0.356 -0.34 0.0 0.00860182584269665 0.00350691360733426 -0.0908 -0.2323 1381247 Maybridge4_003207 Sc1nnc(CCCc2nnc(S)o2)o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B18 compound treatment 0.571 0.709 0.95 0.25 0.338 0.33 0.667 0.675601825842697 0.275438875363799 0.8948 0.8609 1184925 Maybridge4_003208 CN(C)C(=O)Oc1nc(SCC(=O)c2ccc(Cl)cc2)nc(C)c1CC(=C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B19 compound treatment -0.25 -0.112 -0.15 0.125 0.213 0.21 -0.111 -0.102398174157303 -0.041747131002812 0.0082 0.0317 3064457 Maybridge4_003209 COc1ccccc1C2CCN(CCCOc3ccc(Cl)cc3)CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B20 compound treatment 0.25 0.388 0.52 0.5 0.588 0.57 1.0 1.0086018258427 0.411201009194237 0.8652 0.9914 3178370 Maybridge4_003210 CCNC(=S)NCC1CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B21 compound treatment 5.75 5.89 2.47 -0.5 -0.412 -0.4 -0.25 -0.241398174157303 -0.0984166102893915 1.1414 0.455 1489027 Maybridge4_003211 Oc1c(Cl)c(=O)n(Cc2ccccc2)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B22 compound treatment 1.429 1.57 1.74 0.75 0.838 0.81 1.143 1.1516018258427 0.439421637483915 1.726 0.8768 1250091 Maybridge4_003212 O=C(Nc1ccc(cc1)S(=O)(=O)NC2(CC3CC4CC(C3)C2)C4)C5CC5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B23 mock treatment -0.111 0.0267 0.04 0.125 0.213 0.21 -0.125 -0.116398174157303 -0.0474548483410286 0.1122 0.5231 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 B24 mock treatment 0.111 0.249 0.33 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.3129 0.8001 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C01 compound treatment 56.875 57.0 3.09 1.364 1.45 1.2 0.222 0.230601825842697 0.0940150028276267 2.5278 0.7632 3064501 Maybridge4_003213 O=C(Nc1ccccc1)Nc2ccc3nnsc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C02 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.2277 0.6262 1507422 Maybridge4_003214 CC(C)(C)c1ccc(OCC(=O)n2ncc(C#N)c2N)c(c1)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C03 compound treatment 1.375 1.51 1.72 -0.222 -0.134 -0.13 0.875 0.883601825842697 0.360239247245874 1.1234 0.6391 1402640 Maybridge4_003215 COc1ccc(OCCN2C(=O)CNC2=S)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C04 compound treatment -0.111 0.0267 0.04 -0.6 -0.512 -0.5 -0.111 -0.102398174157303 -0.041747131002812 -0.2898 -0.5809 1499674 Maybridge4_003216 Cc1ccc2N(CCCc2c1)C(=O)CC(=O)N3CCCc4cc(C)ccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C05 compound treatment 1.5 1.64 1.77 1.9 1.99 1.35 1.182 1.1906018258427 0.44652655657817 2.0581 0.907 3064504 Maybridge4_003217 CC(C)c1ccc(NC(=S)Sc2ccc(F)cc2F)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C06 compound treatment -0.564 -0.426 -0.57 0.631 0.719 0.7 2.182 2.1906018258427 0.573424805742052 0.4039 0.3786 1213648 Maybridge4_003218 Cc1ccc(CC(=S)N2CCOCC2)cn1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C07 compound treatment 1.111 1.25 1.58 0.083 0.171 0.17 0.3 0.308601825842697 0.125815142283405 1.0832 0.6776 3178371 Maybridge4_003219 CCN(C(=O)c1cnccc1C(F)(F)F)c2nc3cc(Cl)ccc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C08 compound treatment 1.714 1.85 1.85 1.778 1.87 1.32 0.0 0.00860182584269665 0.00350691360733426 1.8316 0.8062 1153252 Maybridge4_003220 COc1cc2cc(OCc3c(F)cccc3Cl)nc(C)c2cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C09 compound treatment 0.364 0.502 0.67 2.846 2.93 1.52 -0.125 -0.116398174157303 -0.0474548483410286 1.2394 0.7443 3178372 Maybridge4_003221 CSc1cc(c(cn1)C(=O)Nc2c(C)cccc2C)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C10 compound treatment 2.222 2.36 2.0 2.614 2.7 1.49 1.444 1.4526018258427 0.488843186618598 2.297 0.9038 3064507 Maybridge4_003222 CCC/N=c/1\ssc(=O)n1CCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C11 compound treatment 0.5 0.638 0.85 0.125 0.213 0.21 0.017 0.0256018258426967 0.0104377132323116 0.6172 0.7037 3178373 Maybridge4_003223 COc1nccc(c1C(=O)NC(=O)Nc2c(C)cccc2C)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C12 compound treatment 1.813 1.95 1.88 2.667 2.75 1.5 1.182 1.1906018258427 0.44652655657817 2.2088 0.903 3064509 Maybridge4_003224 FC(F)(F)c1ccc(NC(=O)CSCc2cccc3ccccc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C13 compound treatment 0.0 0.138 0.18 -0.308 -0.22 -0.21 -0.083 -0.0743981741573033 -0.0303316963263787 -0.0343 -0.1212 1304317 Maybridge4_003225 Clc1cccc(c1)c2noc(=O)n2c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C14 compound treatment 0.0 0.138 0.18 0.625 0.713 0.69 0.0 0.00860182584269665 0.00350691360733426 0.5068 0.7094 1154699 Maybridge4_003226 CC(C)COC(=O)c1cn(C2CCCCC2)c3ccccc3c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C15 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 0.111 0.119601825842697 0.0487609582174805 0.1276 0.6689 1407275 Maybridge4_003227 COC(=O)C1c2ccccc2Oc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C16 compound treatment 3.625 3.76 2.26 0.444 0.532 0.51 0.778 0.786601825842697 0.320692919973945 1.7897 0.7635 1661086 Maybridge4_003228 COc1ccc(CC2C(=O)OC(C)(C)OC2=O)c(Cl)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C17 compound treatment 0.111 0.249 0.33 -0.2 -0.112 -0.11 -0.1 -0.0913981741573034 -0.037262495951356 0.1077 0.3063 3178374 Maybridge4_003229 CC1=C(Sc2ccccc2N1)C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C18 compound treatment -0.3 -0.162 -0.22 -0.4 -0.312 -0.3 -0.111 -0.102398174157303 -0.041747131002812 -0.3239 -0.865 3064548 Maybridge4_003230 O=C1/C(=C/c2c[nH]c3ccccc23)/CSc4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C19 compound treatment 0.0 0.138 0.18 -0.273 -0.185 -0.18 -0.2 -0.191398174157303 -0.0780319055100464 -0.0423 -0.1575 3178375 Maybridge4_003231 Cc1cc(Cc2cccs2)c(=O)[nH]n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C20 compound treatment -0.308 -0.17 -0.23 0.188 0.276 0.27 -0.3 -0.291398174157303 -0.118801315068737 -0.0458 -0.1237 1550561 Maybridge4_003232 OC(COc1ccc(F)cc1)(c2ccc(Cl)cc2)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C21 compound treatment -0.182 -0.0443 -0.06 -0.077 0.0108 0.01 -0.2 -0.191398174157303 -0.0780319055100464 -0.0732 -0.7429 1029711 Maybridge4_003233 CCOC(=O)c1cc(=O)c2ccc(OCc3ccccc3)cc2o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C22 compound treatment 0.108 0.246 0.33 0.13 0.218 0.21 -0.49 -0.481398174157303 -0.196263193230248 0.1981 0.4534 3178376 Maybridge4_003234 Oc1ccc(cc1)C2CC(=Nc3ccccc3S2)c4ccccc4O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C23 mock treatment -0.765 -0.627 -0.84 -0.25 -0.162 -0.16 -0.333 -0.324398174157303 -0.132255220223104 -0.6512 -0.7542 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 C24 mock treatment -0.824 -0.686 -0.92 0.154 0.242 0.23 -0.5 -0.491398174157303 -0.200340134186117 -0.5102 -0.5271 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D01 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.333 0.341601825842697 0.139269047437773 0.3322 0.858 1653141 Maybridge4_003235 Nc1cc(=O)[nH]c(=O)n1c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D02 compound treatment 1.0 1.14 1.52 -0.045 0.0428 0.04 2.556 2.5646018258427 0.604057630094051 1.2507 0.7641 3178377 Maybridge4_003236 CNS(=O)(=O)c1ccc(cc1S(=O)c2ccccc2C(=O)O)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D03 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.4468 0.647 1915933 Maybridge4_003237 COC(=O)Nc1nc2cc(ccc2[nH]1)c3n[nH]c(=O)c4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D04 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 2.875 2.8836018258427 0.625985822717501 0.8062 0.8649 1252966 Maybridge4_003238 Oc1c(c2ccccc2)c(=O)[nH]c3ccc(F)cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D05 compound treatment -0.111 0.0267 0.04 -0.2 -0.112 -0.11 -0.125 -0.116398174157303 -0.0474548483410286 -0.0695 -0.5615 3178378 Maybridge4_003239 Brc1ccc(cc1)C(=O)Cc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D06 compound treatment 3.727 3.86 2.28 4.6 4.69 1.7 1.375 1.3836018258427 0.478526655735825 2.5752 0.8927 3064551 Maybridge4_003240 CCN1C(=O)N(CC)C(=O)C(=Cc2c(O)n(CC)c(=O)n(CC)c2=O)C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D07 compound treatment 4.5 4.64 2.37 2.0 2.09 1.37 0.75 0.758601825842697 0.309277485297512 2.338 0.8489 3178379 Maybridge4_003241 CC(=O)O[C@@H]1CO[C@@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)c2nc3ccccc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D08 compound treatment 0.25 0.388 0.52 0.308 0.396 0.38 0.636 0.644601825842697 0.262800358400605 0.6722 0.9657 3178380 Maybridge4_003242 CC1(C)c2ccccc2N3CC(=O)NC31/C=C/c4ccc(cc4)N5CCOCC5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D09 compound treatment 0.786 0.924 1.23 -0.385 -0.297 -0.29 0.455 0.463601825842697 0.189007727099375 0.6559 0.5117 1190502 Maybridge4_003243 Clc1ccc2n(CN3CCCCC3)c4ccc(Cl)cc4c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D10 compound treatment 0.379 0.517 0.69 3.5 3.59 1.61 8.111 8.1196018258427 0.782623618270146 1.7773 0.9283 3064581 Maybridge4_003244 CNC(=S)Nc1cc(Cl)cc(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D11 compound treatment -0.684 -0.546 -0.73 0.0 0.0878 0.09 -0.056 -0.0473981741573034 -0.0193239557455323 -0.3837 -0.5217 1208488 Maybridge4_003245 OC(=O)CCC1CCCCCCCCCCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D12 compound treatment 2.048 2.19 1.95 10.0 10.1 1.93 1.409 1.4176018258427 0.483677425757235 2.5221 0.9042 3064582 Maybridge4_003246 O/N=C(/Cn1nnc(n1)N2CCCC2)\c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D13 compound treatment -0.444 -0.306 -0.41 -0.143 -0.0552 -0.05 -0.444 -0.435398174157303 -0.177509264833251 -0.3697 -0.8226 3064584 Maybridge4_003247 C([n+]1ccccc1)[n+]2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D14 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.333 -0.324398174157303 -0.132255220223104 0.0091 0.0398 3178381 Maybridge4_003248 Cc1nc(SCC(=O)C(C)(C)C)nc(O)c1Cc2c(Cl)cccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D15 compound treatment 4.0 4.14 2.31 -0.092 -0.00417 0.0 1.889 1.8976018258427 0.544521141274429 1.647 0.6933 3178382 Maybridge4_003249 CC(N(C(=O)Nc1ccc(Cl)cc1)C2=NCC(C)S2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D16 compound treatment 0.0 0.138 0.18 -0.095 -0.00717 -0.01 -0.4 -0.391398174157303 -0.159570724627427 0.0101 0.0416 3064586 Maybridge4_003250 CC(C)(C)c1cs/c(=N\c2ccc(F)cc2F)/o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D17 compound treatment 0.0 0.138 0.18 0.1 0.188 0.18 0.143 0.151601825842697 0.0618071692762614 0.247 0.9283 3178383 Maybridge4_003251 C(CCc1nnc(SCc2ccccc2)o1)Cc3nnc(SCc4ccccc4)o3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D18 compound treatment -0.125 0.0127 0.02 -0.062 0.0258 0.03 -0.125 -0.116398174157303 -0.0474548483410286 -0.0032 -0.0562 3064589 Maybridge4_003252 FC(F)(F)c1ccc(Cl)c(Nc2ncnc(n2)n3cccc3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D19 compound treatment 0.667 0.805 1.08 1.111 1.2 1.1 0.875 0.883601825842697 0.360239247245874 1.4654 0.9265 1521138 Maybridge4_003253 COc1ccc(CCNC(=O)C2CCCCC2)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D20 compound treatment 0.714 0.852 1.14 4.5 4.59 1.7 1.0 1.0086018258427 0.411201009194237 1.8742 0.8993 2078178 Maybridge4_003254 CC(C)[n+]1c(C)csc1Nc2ccc(F)c(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D21 compound treatment -0.588 -0.45 -0.6 0.615 0.703 0.68 -0.069 -0.0603981741573034 -0.0246239789881621 0.0312 0.0343 1308049 Maybridge4_003255 O=c1cc(NCc2ccccc2)[nH]nc1c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D22 compound treatment 0.038 0.176 0.23 10.5 10.6 1.94 6.273 6.2816018258427 0.750054610028914 1.6899 0.8066 3178478 Maybridge4_003256 CCCC1=NNC(=O)C1Cc2c(Cl)cccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D23 mock treatment 1.2 1.34 1.63 -0.333 -0.245 -0.24 -0.65 -0.641398174157303 -0.261494248524153 0.6542 0.3918 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 D24 mock treatment -0.95 -0.812 -1.09 -1.217 -1.13 -1.09 -0.773 -0.764398174157303 -0.311640622281342 -1.4381 -0.9147 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E01 compound treatment -0.2 -0.0623 -0.08 4.917 5.0 1.73 0.647 0.655601825842697 0.267284993452061 1.1031 0.6306 3064592 Maybridge4_003257 CSC1=NCC(=O)N1Cc2cccc(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E02 compound treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 -0.1237 -0.7859 1522772 Maybridge4_003258 CCCCc1cc(C)c2ncc(C(=O)O)c(O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E03 compound treatment -0.214 -0.0763 -0.1 0.2 0.288 0.28 0.125 0.133601825842697 0.0544686755556971 0.1335 0.4423 1340715 Maybridge4_003259 CC(C)NC(=O)N(Cc1cccs1)Cc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E04 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.5 0.508601825842697 0.207353961400786 0.5645 0.7829 1280280 Maybridge4_003260 Oc1c(c2ccccc2)c(=O)n3c4ccccc4c5cccc1c53 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E05 compound treatment 0.375 0.513 0.69 0.111 0.199 0.19 -0.067 -0.0583981741573034 -0.0238085907969882 0.4931 0.6923 3178479 Maybridge4_003261 COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)c3CS(=O)(=O)CCc3n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E06 compound treatment 0.125 0.263 0.35 0.889 0.977 0.95 0.0 0.00860182584269665 0.00350691360733426 0.7508 0.7442 1428973 Maybridge4_003262 COC(=O)C1=C(C)NC(=O)CC1c2ccccc2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E07 compound treatment 0.375 0.513 0.69 -0.4 -0.312 -0.3 -0.05 -0.0413981741573034 -0.0168777911720109 0.2114 0.2822 3178480 Maybridge4_003263 CSc1nc(nc(N)c1C#N)c2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E08 compound treatment -0.1 0.0377 0.05 -0.5 -0.412 -0.4 -0.111 -0.102398174157303 -0.041747131002812 -0.2254 -0.5574 1476870 Maybridge4_003264 COc1ccc2n(C3CC3)c(C)c(C(=O)ON4C(=O)CCC4=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E09 compound treatment 2.0 2.14 1.94 1.273 1.36 1.17 1.0 1.0086018258427 0.411201009194237 2.0307 0.8827 3178481 Maybridge4_003265 Cc1cccc(C)c1NC(=O)c2cnc(NC3CCCCC3)cc2C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E10 compound treatment -0.111 0.0267 0.04 0.222 0.31 0.3 0.0 0.00860182584269665 0.00350691360733426 0.1958 0.6481 3063905 Maybridge4_003266 FC(F)(F)c1cc(Cl)c2ncc(nc2c1)c3ccc(Br)s3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E11 compound treatment 0.375 0.513 0.69 -0.25 -0.162 -0.16 0.125 0.133601825842697 0.0544686755556971 0.3365 0.4771 3178482 Maybridge4_003267 FC(F)(F)c1ccc(nc1)S(=O)(=O)/C(=C/c2ccsc2)/C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E12 compound treatment 1.0 1.14 1.52 0.286 0.374 0.36 0.333 0.341601825842697 0.139269047437773 1.1674 0.7438 1329285 Maybridge4_003268 CC(C)C1CCC(C)CC1NCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E13 compound treatment -0.067 0.0707 0.09 1.0 1.09 1.05 -0.116 -0.107398174157303 -0.0437856014807465 0.6374 0.6022 3063910 Maybridge4_003269 COc1ccccc1c2nn(c3cccc(n3)C(F)(F)F)c(=O)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E14 compound treatment 0.429 0.567 0.76 1.091 1.18 1.09 0.222 0.230601825842697 0.0940150028276267 1.1231 0.8421 1482860 Maybridge4_003270 COc1ccc(Oc2ncccc2NC(=O)c3ccc(OC)cc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E15 compound treatment -0.5 -0.362 -0.48 -0.4 -0.312 -0.3 -0.25 -0.241398174157303 -0.0984166102893915 -0.511 -0.882 1317058 Maybridge4_003271 COc1ccc(CNc2nc(c3cccs3)c(C#N)c(=O)n2C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E16 compound treatment -0.086 0.0517 0.07 0.222 0.31 0.3 0.778 0.786601825842697 0.320692919973945 0.3983 0.8959 3063941 Maybridge4_003272 Cc1n[nH]c(=S)n1/N=C\c2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E17 compound treatment -0.111 0.0267 0.04 0.222 0.31 0.3 0.0 0.00860182584269665 0.00350691360733426 0.1958 0.6481 1597311 Maybridge4_003273 CCOC(CNc1ccc2nnc(c3ccccc3)n2n1)OCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E18 compound treatment 0.25 0.388 0.52 0.238 0.326 0.32 1.125 1.1336018258427 0.43606180569142 0.7331 0.9812 3063945 Maybridge4_003274 O=C1/C(=C\c2c[nH]c3ccccc23)/C(Oc4ccccc14)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E19 compound treatment 0.125 0.263 0.35 0.6 0.688 0.67 0.333 0.341601825842697 0.139269047437773 0.6677 0.872 3178483 Maybridge4_003275 Cc1cc(Cc2ccc(cc2)C(F)(F)F)c(=O)[nH]n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E20 compound treatment -0.25 -0.112 -0.15 -0.5 -0.412 -0.4 -0.3 -0.291398174157303 -0.118801315068737 -0.3857 -0.8713 1460994 Maybridge4_003276 CN(C)CCC(O)(CCc1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E21 compound treatment -0.111 0.0267 0.04 0.273 0.361 0.35 0.857 0.865601825842697 0.35290075352531 0.4261 0.8558 3063949 Maybridge4_003277 CN(C)/C=N/c1nnc(Sc2ccnc3cc(Cl)ccc23)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E22 compound treatment 0.111 0.249 0.33 0.444 0.532 0.51 0.125 0.133601825842697 0.0544686755556971 0.5207 0.8462 1708827 Maybridge4_003278 CCOC(=O)COc1ccc(cc1)C2=Nc3ccccc3NC(C2)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E23 mock treatment 0.0 0.138 0.18 0.25 0.338 0.33 0.375 0.383601825842697 0.156392199452423 0.3854 0.9479 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 E24 mock treatment -0.4 -0.262 -0.35 -0.125 -0.0372 -0.04 -0.222 -0.213398174157303 -0.0870011756129582 -0.2735 -0.7532 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F01 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.333 -0.324398174157303 -0.132255220223104 -0.0175 -0.1104 3063951 Maybridge4_003279 Brc1ccc(cc1)C(=O)C2C(=O)OC(=CC2=O)c3ccc(Br)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F02 compound treatment 1.429 1.57 1.74 1.25 1.34 1.16 -0.333 -0.324398174157303 -0.132255220223104 1.5957 0.7624 1535413 Maybridge4_003280 CN1CCN(CCN2C(=O)c3ccccc3Sc4cc(Cl)ccc4S2(=O)=O)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F03 compound treatment -0.077 0.0607 0.08 0.222 0.31 0.3 0.333 0.341601825842697 0.139269047437773 0.3005 0.8822 1134402 Maybridge4_003281 O=S(=O)(N(CCC#N)C1CCCCC1)c2cccc3nsnc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F04 compound treatment 0.077 0.215 0.29 0.0 0.0878 0.09 0.056 0.0646018258426967 0.0263377829602008 0.23 0.7654 3178484 Maybridge4_003282 Cc1ccccc1/C=C/c2c[nH]c3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F05 compound treatment 0.0 0.138 0.18 -0.417 -0.329 -0.32 -0.1 -0.0913981741573034 -0.037262495951356 -0.0993 -0.2683 3063955 Maybridge4_003283 OC(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F06 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.047 0.5506 1062519 Maybridge4_003284 O=C(C1CCCCC1=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F07 compound treatment 0.0 0.138 0.18 0.273 0.361 0.35 0.111 0.119601825842697 0.0487609582174805 0.3361 0.8448 3178485 Maybridge4_003285 O=C(OC[C@H]1O[C@@H](C#N)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F08 compound treatment 0.125 0.263 0.35 0.882 0.97 0.94 0.75 0.758601825842697 0.309277485297512 0.9235 0.8802 1658235 Maybridge4_003286 CC1(C)c2ccccc2N(CCC(=O)N)C31Oc4ccc5ccccc5c4C=C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F09 compound treatment 2.417 2.55 2.05 1.4 1.49 1.21 1.0 1.0086018258427 0.411201009194237 2.119 0.8775 1416171 Maybridge4_003287 OC(CN1CCNCC1)Cn2c3ccc(Br)cc3c4cc(Br)ccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F10 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 -0.125 -0.116398174157303 -0.0474548483410286 0.0721 0.3784 1438412 Maybridge4_003288 O=C(Cn1nnc(n1)N2CCOCC2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F11 compound treatment 5.286 5.42 2.44 0.143 0.231 0.22 1.0 1.0086018258427 0.411201009194237 1.7746 0.7146 3178486 Maybridge4_003289 COc1cc(COC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(OC)c1.C1CCC(CC1)NC2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F12 compound treatment 3.714 3.85 2.28 3.667 3.75 1.62 3.286 3.2946018258427 0.649937019914007 2.6262 0.9151 1614817 Maybridge4_003290 COc1ccc(CCNC(=S)NC2CC2)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F13 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.2 0.208601825842697 0.0850457327247149 0.2743 0.949 3178487 Maybridge4_003291 CCN1/C(=C\C(=S)Nc2ccccc2)/Sc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F14 compound treatment 0.571 0.709 0.95 0.25 0.338 0.33 0.125 0.133601825842697 0.0544686755556971 0.7673 0.7644 1593331 Maybridge4_003292 CC(C)(C)C(=O)Cn1nnc(n1)N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F15 compound treatment -0.286 -0.148 -0.2 0.375 0.463 0.45 0.222 0.230601825842697 0.0940150028276267 0.1986 0.3979 3063998 Maybridge4_003293 CC1=[N+](C)c2cc(ccc2C1(C)C)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F16 compound treatment 1.0 1.14 1.52 -0.125 -0.0372 -0.04 1.0 1.0086018258427 0.411201009194237 1.0947 0.6947 3178488 Maybridge4_003294 Fc1ccc(NC(=S)Nc2cc(ccc2N3CCCC3)C(F)(F)F)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F17 compound treatment 0.0 0.138 0.18 -0.154 -0.0662 -0.06 -0.4 -0.391398174157303 -0.159570724627427 -0.0229 -0.0907 1142281 Maybridge4_003295 CN1C(=C(C(NC1=O)c2ccccc2)C(=O)OCc3ccccc3)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F18 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1704243 Maybridge4_003296 COCc1cc(O)n2nc(Nc3cc(Cl)ccc3C)nc2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F19 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.3549 0.7231 1313602 Maybridge4_003297 O=c1cc(NCc2ccccc2)n(c3ccccc3)c(=O)n1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F20 compound treatment 0.286 0.424 0.57 2.182 2.27 1.41 0.364 0.372601825842697 0.151907564400967 1.2294 0.8045 1473392 Maybridge4_003298 CCN(CC)C(=O)Sc1nc2ccccc2c(=O)n1CC3CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F21 compound treatment 0.1 0.238 0.32 -0.182 -0.0942 -0.09 0.125 0.133601825842697 0.0544686755556971 0.1622 0.4843 1547311 Maybridge4_003299 OC(=O)C1(C2C3C14)C5C2CCC3C45C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F22 compound treatment -0.25 -0.112 -0.15 -0.143 -0.0552 -0.05 0.571 0.579601825842697 0.236300242187456 0.0189 0.0663 3064002 Maybridge4_003300 CCCc1cc(=O)oc2cc(OC(=O)/C=C/c3cccs3)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F23 mock treatment -0.125 0.0127 0.02 0.25 0.338 0.33 -0.053 -0.0443981741573033 -0.0181008734587716 0.1882 0.5737 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 F24 mock treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 0.111 0.119601825842697 0.0487609582174805 0.0438 0.1773 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G01 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.333 -0.324398174157303 -0.132255220223104 -0.0175 -0.1104 1507436 Maybridge4_003301 Cc1cc(no1)N(Cc2cccc(Cl)c2Cl)C(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G02 compound treatment -0.125 0.0127 0.02 0.125 0.213 0.21 -0.111 -0.102398174157303 -0.041747131002812 0.1047 0.4962 1593004 Maybridge4_003302 O=c1ccc(n[nH]1)c2ccncc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G03 compound treatment 0.143 0.281 0.38 -0.2 -0.112 -0.11 -0.25 -0.241398174157303 -0.0984166102893915 0.0971 0.2411 3178489 Maybridge4_003303 CSC1=N/C(=C\c2ccccc2Cl)/C(=O)N1N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G04 compound treatment 0.222 0.36 0.48 0.222 0.31 0.3 1.25 1.2586018258427 0.458373540044795 0.7154 0.9815 3178490 Maybridge4_003304 COc1ccc(C/N=C(\C)/c2c(O)c3ccccc3n(C)c2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G05 compound treatment 0.0 0.138 0.18 -0.4 -0.312 -0.3 -0.3 -0.291398174157303 -0.118801315068737 -0.1368 -0.3666 3064042 Maybridge4_003305 CCN(C(=O)c1cnccc1C(F)(F)F)c2ccc(Cl)cc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G06 compound treatment 2.444 2.58 2.06 3.4 3.49 1.59 0.222 0.230601825842697 0.0940150028276267 2.1612 0.8304 1261792 Maybridge4_003306 Cc1ccc(Oc2ncccc2NC(=O)C(=S)NCc3ccccc3)c4CCCc41 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G07 compound treatment 0.643 0.781 1.04 3.333 3.42 1.59 1.182 1.1906018258427 0.44652655657817 1.7761 0.9106 3064045 Maybridge4_003307 Cc1nc(c2nnc(o2)c3ccccc3)c(o1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G08 compound treatment 3.909 4.05 2.3 -0.125 -0.0372 -0.04 -0.3 -0.291398174157303 -0.118801315068737 1.2392 0.5377 3178491 Maybridge4_003308 COc1ccc(cc1OC2CCCC2)C3CC(=O)NN3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G09 compound treatment -0.135 0.00269 0.0 0.143 0.231 0.22 -0.3 -0.291398174157303 -0.118801315068737 0.0625 0.247 3064046 Maybridge4_003309 CNC(=O)NC(=O)c1cnccc1C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G10 compound treatment 0.0 0.138 0.18 -0.361 -0.273 -0.26 0.111 0.119601825842697 0.0487609582174805 -0.0183 -0.0561 1193128 Maybridge4_003310 Cc1c(OCc2ccc(Cl)cc2Cl)ccc3C(=O)CC(C)(C)Oc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G11 compound treatment -0.8 -0.662 -0.89 -0.182 -0.0942 -0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.614 -0.6866 3064048 Maybridge4_003311 COC(=O)c1cnc(Oc2c(Cl)cc(N)cc2Cl)cc1C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G12 compound treatment 2.462 2.6 2.06 1.0 1.09 1.05 0.0 0.00860182584269665 0.00350691360733426 1.7992 0.7778 1126959 Maybridge4_003312 COc1ccccc1C2CCN(CC2)C(=O)CSCc3cccc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G13 compound treatment 0.5 0.638 0.85 0.3 0.388 0.38 0.0 0.00860182584269665 0.00350691360733426 0.711 0.7633 3064052 Maybridge4_003313 COc1cccc(OC)c1CN(C)C(=O)c2cnc(Oc3ccccc3)cc2C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G14 compound treatment -0.25 -0.112 -0.15 -0.2 -0.112 -0.11 -0.222 -0.213398174157303 -0.0870011756129582 -0.1996 -0.9751 1245694 Maybridge4_003314 NNC(=O)Cn1c2ccccc2c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G15 compound treatment 0.125 0.263 0.35 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.1918 0.5451 3064053 Maybridge4_003315 CC1CC(=O)NN=C1c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G16 compound treatment 0.375 0.513 0.69 1.857 1.94 1.34 -0.045 -0.0363981741573033 -0.0148393206940764 1.1605 0.7712 3178582 Maybridge4_003316 COc1cc(/C=N\n2cn[nH]c2=S)cc(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G17 compound treatment 0.889 1.03 1.37 0.067 0.155 0.15 0.6 0.608601825842697 0.248123370959476 1.0222 0.7287 1565631 Maybridge4_003317 CSc1nc2cccc(F)c2c(=O)n1c3ccc(C)c(C)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G18 compound treatment 2.667 2.8 2.1 3.556 3.64 1.61 0.375 0.383601825842697 0.156392199452423 2.235 0.842 1496711 Maybridge4_003318 Cc1ccccc1NC(=O)COc2ccc3C(=O)CC(C)(C)Oc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G19 compound treatment 0.6 0.738 0.99 0.75 0.838 0.81 3.222 3.2306018258427 0.646478219342852 1.411 0.9858 3178583 Maybridge4_003319 CCc1nc(S)[nH]c(=O)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G20 compound treatment 1.6 1.74 1.81 -0.429 -0.341 -0.33 -0.3 -0.291398174157303 -0.118801315068737 0.7843 0.4259 1520911 Maybridge4_003320 O=C1CC(Sc2ccccc2N1)c3coc4ccccc4c3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G21 compound treatment 0.278 0.416 0.56 0.014 0.102 0.1 -0.375 -0.366398174157303 -0.149378372237754 0.2915 0.4993 1387364 Maybridge4_003321 CC(=O)N1CCc2cc(NC(=S)Nc3ccccc3Cl)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G22 compound treatment 3.471 3.61 2.24 5.033 5.12 1.73 0.5 0.508601825842697 0.207353961400786 2.4157 0.8499 1175310 Maybridge4_003322 O=C(COc1ccc(cc1)C2=Nc3ccccc3NC(C2)c4ccccc4)Nc5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G23 mock treatment -1.0 -0.862 -1.15 -0.4 -0.312 -0.3 -0.5 -0.491398174157303 -0.200340134186117 -0.9557 -0.7909 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 G24 mock treatment -0.619 -0.481 -0.64 -0.1 -0.0122 -0.01 -0.15 -0.141398174157303 -0.0576472007307012 -0.4115 -0.637 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H01 compound treatment 2.857 2.99 2.14 0.125 0.213 0.21 3.25 3.2586018258427 0.648002713994635 1.7292 0.7698 3064847 Maybridge4_003323 N=C(NC(=S)Nc1ccccc1)N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H02 compound treatment 0.0 0.138 0.18 0.429 0.517 0.5 1.375 1.3836018258427 0.478526655735825 0.6715 0.9372 1265943 Maybridge4_003324 Oc1cc(c2ccc(F)cc2)n(c3ccccc3)c(=O)c1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H03 compound treatment 0.125 0.263 0.35 1.0 1.09 1.05 0.375 0.383601825842697 0.156392199452423 0.9012 0.8037 1493327 Maybridge4_003325 CC(C)c1c(Br)c(=O)oc2c3CCCN4CCCc(cc12)c43 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H04 compound treatment 0.444 0.582 0.78 5.875 5.96 1.78 6.8 6.8086018258427 0.760699978413029 1.918 0.918 1020946 Maybridge4_003326 NC(=O)NCCc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H05 compound treatment 3.5 3.64 2.25 1.364 1.45 1.2 0.25 0.258601825842697 0.10543043750406 2.0495 0.8043 3064848 Maybridge4_003327 C/C(=N/O)/CC(c1ccccc1)c2c(O)c3ccccc3oc2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H06 compound treatment 3.875 4.01 2.3 5.182 5.27 1.74 1.5 1.5086018258427 0.496834224667043 2.6198 0.8952 1378346 Maybridge4_003328 Cn1c(=O)n(C)c2ncn(CC(O)COc3ccccc3)c2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H07 compound treatment 0.417 0.555 0.74 0.769 0.857 0.83 0.0 0.00860182584269665 0.00350691360733426 0.9091 0.817 3064849 Maybridge4_003329 CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H08 compound treatment 0.857 0.995 1.33 1.7 1.79 1.3 0.5 0.508601825842697 0.207353961400786 1.6377 0.8754 1554777 Maybridge4_003330 CCn1c2C(=O)CCCc2c3cc(OCc4ccccc4)ccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H09 compound treatment 9.563 9.7 2.66 1.133 1.22 1.11 3.235 3.2436018258427 0.647188225234931 2.5531 0.8632 3064850 Maybridge4_003331 OC1=C(C(=O)c2ccccc12)c3ccc(I)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H10 compound treatment 0.533 0.671 0.9 8.833 8.92 1.9 10.545 10.5536018258427 0.812067155012147 2.083 0.9251 3178584 Maybridge4_003332 FC(F)(F)c1cccc(c1)n2c(S)nnc2Cn3nnc(n3)N4CCOCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H11 compound treatment -0.4 -0.262 -0.35 -0.44 -0.352 -0.34 -0.278 -0.269398174157303 -0.109832044965825 -0.4627 -0.9231 1668484 Maybridge4_003333 Fc1ccc(cc1)N(C(=O)C2(CC3CC4CC(C3)C2)C4)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H12 compound treatment 0.5 0.638 0.85 -1.032 -0.944 -0.91 -0.217 -0.208398174157303 -0.0849627051350237 -0.0847 -0.0676 3064851 Maybridge4_003334 COc1ccc(CCN/2C(=O)CS\C2=N/C3CC3)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H13 compound treatment 1.75 1.89 1.86 1.143 1.23 1.12 1.778 1.7866018258427 0.532147374247189 2.0259 0.9067 1561039 Maybridge4_003335 O=c1[nH]c2ccccc2c(=O)n1CCSc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H14 compound treatment 0.889 1.03 1.37 1.167 1.25 1.13 2.333 2.3416018258427 0.586530664487742 1.7806 0.9527 3064852 Maybridge4_003336 CC/N=C(/Nc1ccc(cc1)C(C)(C)C)\SCC2CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H15 compound treatment -0.111 0.0267 0.04 -0.25 -0.162 -0.16 -0.375 -0.366398174157303 -0.149378372237754 -0.1563 -0.7116 1155855 Maybridge4_003337 Oc1c(O)c(CN2CCCCC2)c3ccccc3c1CN4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H16 compound treatment 0.333 0.471 0.63 0.111 0.199 0.19 5.857 5.8656018258427 0.740686035741152 0.9021 0.9105 3064853 Maybridge4_003338 COC(=O)c1cccc(NC(=N)NC(=N)N)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H17 compound treatment 0.0 0.138 0.18 0.091 0.179 0.17 -0.125 -0.116398174157303 -0.0474548483410286 0.1788 0.6955 3178585 Maybridge4_003339 Clc1ccc(cc1)S(=O)(=O)C2=CC34CCCC4(C2)C=C(C3)S(=O)(=O)c5ccc(Cl)cc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H18 compound treatment 0.333 0.471 0.63 0.231 0.319 0.31 -0.125 -0.116398174157303 -0.0474548483410286 0.5141 0.7319 3064854 Maybridge4_003340 CC(=C)CC1C(=NNC1=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H19 compound treatment 0.25 0.388 0.52 6.182 6.27 1.8 2.0 2.0086018258427 0.556067194301071 1.6592 0.8494 3178586 Maybridge4_003341 CC1(C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O1)n3cnc4c(N)ncnc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H20 compound treatment 3.143 3.28 2.19 8.818 8.91 1.9 4.778 4.7866018258427 0.711145454906936 2.7721 0.9285 3064855 Maybridge4_003342 Clc1ccc(NC(=S)NCC2CC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H21 compound treatment 0.5 0.638 0.85 5.1 5.19 1.74 -0.417 -0.408398174157303 -0.166501524252404 1.3999 0.7203 1331091 Maybridge4_003343 CN(C)CCNc1cc(nc2ccccc12)c3cccnc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H22 compound treatment 1.0 1.14 1.52 4.389 4.48 1.69 0.933 0.941601825842697 0.383885504789915 2.0741 0.9002 1734961 Maybridge4_003344 CCCc1c(Cc2c(F)cccc2Cl)c(=O)oc3cc(O)ccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H23 mock treatment -0.316 -0.178 -0.24 0.0 0.0878 0.09 -0.368 -0.359398174157303 -0.146524513568646 -0.1731 -0.592 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 H24 mock treatment -0.45 -0.312 -0.42 -0.655 -0.567 -0.55 -0.121 -0.112398174157303 -0.045824071958681 -0.5846 -0.8455 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I01 compound treatment -0.2 -0.0623 -0.08 -0.333 -0.245 -0.24 -0.393 -0.384398174157303 -0.156716865958319 -0.2756 -0.9299 3178587 Maybridge4_003345 CC(C)(C)C(=O)OCc1nc(cs1)c2ccc(cc2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I02 compound treatment 0.0 0.138 0.18 0.556 0.644 0.62 0.0 0.00860182584269665 0.00350691360733426 0.4682 0.7203 1626253 Maybridge4_003346 CSc1c(C#N)c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I03 compound treatment -0.2 -0.0623 -0.08 -0.067 0.0208 0.02 -0.1 -0.0913981741573034 -0.037262495951356 -0.058 -0.6202 1244996 Maybridge4_003347 CCNC(=O)N(Cc1ccccc1)Cc2cccnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I04 compound treatment 1.875 2.01 1.9 0.222 0.31 0.3 -0.101 -0.0923981741573034 -0.0376701900469429 1.2498 0.6488 1073759 Maybridge4_003348 CSc1ncc(Br)c(n1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I05 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 3178588 Maybridge4_003349 CC(C)(C)NC(=O)Nc1cnccc1C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I06 compound treatment -0.091 0.0467 0.06 0.545 0.633 0.61 0.25 0.258601825842697 0.10543043750406 0.4507 0.7212 3064856 Maybridge4_003350 CCOC(=O)CC1=Nn2c(nnc2SC1)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I07 compound treatment 0.111 0.249 0.33 1.056 1.14 1.08 0.125 0.133601825842697 0.0544686755556971 0.8461 0.7488 3178589 Maybridge4_003351 Cc1nc(C(=O)NCC(=O)c2ccc(Cl)cc2)c(o1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I08 compound treatment -0.25 -0.112 -0.15 -0.6 -0.512 -0.5 -0.182 -0.173398174157303 -0.0706934117894821 -0.4138 -0.7913 1403866 Maybridge4_003352 O=c1cc([nH]c(=O)[nH]1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I09 compound treatment 0.0 0.138 0.18 0.5 0.588 0.57 0.143 0.151601825842697 0.0618071692762614 0.4706 0.7825 3178590 Maybridge4_003353 COc1ccc(CN(C)C(=O)c2cnc(OC)cc2C(F)(F)F)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I10 compound treatment -0.091 0.0467 0.06 0.25 0.338 0.33 -0.125 -0.116398174157303 -0.0474548483410286 0.1975 0.5871 1529338 Maybridge4_003354 CCCCc1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I11 compound treatment 0.556 0.694 0.93 0.25 0.338 0.33 0.25 0.258601825842697 0.10543043750406 0.7851 0.7939 3064857 Maybridge4_003355 CN(C(=O)c1cn(C)c(=O)cc1C(F)(F)F)c2ccc(Cl)c(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I12 compound treatment 2.286 2.42 2.02 0.857 0.945 0.91 0.667 0.675601825842697 0.275438875363799 1.8521 0.8296 1141964 Maybridge4_003356 COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3cccc4nonc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I13 compound treatment -0.125 0.0127 0.02 -0.182 -0.0942 -0.09 -0.141 -0.132398174157303 -0.0539779538704191 -0.074 -0.6897 3064858 Maybridge4_003357 CSc1nc(Nc2cccc(c2)C(F)(F)F)cc(c1C#N)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I14 compound treatment 0.857 0.995 1.33 1.375 1.46 1.2 1.286 1.2946018258427 0.464383901072746 1.7295 0.9342 1260487 Maybridge4_003358 Cc1ccc(Sc2ncccc2NC(=O)c3cccc4ccccc34)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I15 compound treatment -0.125 0.0127 0.02 -0.4 -0.312 -0.3 -0.058 -0.0493981741573034 -0.0201393439367061 -0.1763 -0.5812 1269491 Maybridge4_003359 CCOC(=O)c1cnn2c1nc(Sc3cccc(OC)c3)c4ccccc42 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I16 compound treatment 0.8 0.938 1.25 0.444 0.532 0.51 1.167 1.1756018258427 0.443821658477335 1.2772 0.8957 1008109 Maybridge4_003360 S=C(Nc1ccccn1)Nc2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I17 compound treatment 0.111 0.249 0.33 0.091 0.179 0.17 0.091 0.0996018258426967 0.0406070763057424 0.3154 0.8364 3064859 Maybridge4_003361 O/N=C/Nc1ccc2nnc(c3ccccc3)n2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I18 compound treatment -0.222 -0.0843 -0.11 -0.222 -0.134 -0.13 -0.125 -0.116398174157303 -0.0474548483410286 -0.1675 -0.9387 1290576 Maybridge4_003362 Oc1ccc2c(=O)c(coc2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I19 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.625 0.633601825842697 0.258315723349149 0.401 0.9028 3064860 Maybridge4_003363 Cc1ccc(Cc2cc(C)n[nH]c2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I20 compound treatment 1.0 1.14 1.52 -0.583 -0.495 -0.48 -0.083 -0.0743981741573033 -0.0303316963263787 0.5837 0.366 1499068 Maybridge4_003364 CC(=O)NC1C(c2ccccc2)S(=O)(=O)c3ccccc3NC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I21 compound treatment 2.375 2.51 2.04 5.455 5.54 1.76 0.714 0.722601825842697 0.294600497856383 2.3639 0.8722 1721722 Maybridge4_003365 CC(=O)N1CCc2cc(NC(=S)NCc3cccs3)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I22 compound treatment 0.6 0.738 0.99 0.111 0.199 0.19 -0.125 -0.116398174157303 -0.0474548483410286 0.6531 0.6493 1210152 Maybridge4_003366 CCC(=O)N1C(CC(=Nc2ccccc12)c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I23 mock treatment -0.333 -0.195 -0.26 -0.25 -0.162 -0.16 -0.07 -0.0613981741573034 -0.025031673083749 -0.2558 -0.8369 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 I24 mock treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 -0.333 -0.324398174157303 -0.132255220223104 -0.178 -0.584 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J01 compound treatment 0.143 0.281 0.38 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.3298 0.782 1243119 Maybridge4_003367 Cc1c(O)c(c2ccccc2)c(=O)n(c3ccccn3)c1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J02 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.184 0.5212 1140611 Maybridge4_003368 CCCCc1c(O)cc(c2ccccc2)n(Cc3ccccc3)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J03 compound treatment -0.125 0.0127 0.02 0.125 0.213 0.21 -0.222 -0.213398174157303 -0.0870011756129582 0.0785 0.3501 3178591 Maybridge4_003369 Cc1ccc(cc1)C(=O)/C=C\2/NCCNC2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J04 compound treatment 0.143 0.281 0.38 0.222 0.31 0.3 0.111 0.119601825842697 0.0487609582174805 0.418 0.8656 3178682 Maybridge4_003370 CC(=O)O[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)C(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J05 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 0.0659 0.3444 1447328 Maybridge4_003371 CC(C)(C)C(=O)CC(Nc1ccccc1)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J06 compound treatment 1.375 1.51 1.72 2.429 2.52 1.46 1.286 1.2946018258427 0.464383901072746 2.0999 0.9137 1256088 Maybridge4_003372 C=CCC1(CCCCC1)NCCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J07 compound treatment -0.333 -0.195 -0.26 -0.455 -0.367 -0.36 -0.125 -0.116398174157303 -0.0474548483410286 -0.3834 -0.8642 1171716 Maybridge4_003373 CN1CCCC(C1)OC(=O)C2=C(C)NC3(O)c4ccccc4C(=O)C23O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J08 compound treatment 0.375 0.513 0.69 0.5 0.588 0.57 1.5 1.5086018258427 0.496834224667043 1.0111 0.9913 1583880 Maybridge4_003374 CC(C)(C)Oc1ccc(CC(CO)NC(=O)OCC2c3ccccc3-c4ccccc24)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J09 compound treatment -0.182 -0.0443 -0.06 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.0451 -0.7114 1604468 Maybridge4_003375 COc1ccccc1C2CCN(CC2)S(=O)(=O)c3ccccc3Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J10 compound treatment -0.286 -0.148 -0.2 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 -0.1433 -0.6977 3064861 Maybridge4_003376 Cc1cc(OC(=O)c2ccco2)nc(SCc3c(Cl)cccc3Cl)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J11 compound treatment 5.125 5.26 2.43 -0.143 -0.0552 -0.05 1.0 1.0086018258427 0.411201009194237 1.6069 0.653 3178683 Maybridge4_003377 CC(C)C1(C)N2C(=O)c3ccccc3C2=NC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J12 compound treatment 4.0 4.14 2.31 1.857 1.94 1.34 3.0 3.0086018258427 0.633728996168941 2.4742 0.9009 3064862 Maybridge4_003378 O=C1CS/C(=N\C2CC2)/N1Cc3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J13 compound treatment 0.571 0.709 0.95 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.5981 0.6288 1167872 Maybridge4_003379 OC(=O)CNC(=O)CSc1ccccn1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J14 compound treatment 0.167 0.305 0.41 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2863 0.688 1457281 Maybridge4_003380 COCc1cc(OC(=O)N(C)C)nc(n1)c2ccncc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J15 compound treatment 0.286 0.424 0.57 0.375 0.463 0.45 0.778 0.786601825842697 0.320692919973945 0.7709 0.9755 3178684 Maybridge4_003381 CN(C)/C=N/n1cnc2sc3CCCCc3c2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J16 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.5 -0.491398174157303 -0.200340134186117 -0.0568 -0.2601 3178685 Maybridge4_003382 NC(=N)NC(=N)Nc1cc(n[nH]1)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J17 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 -0.0288 -0.0958 1294257 Maybridge4_003383 COc1cc(Cc2cc(OC)c(C)cc2OC)c(OC)cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J18 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.062 -0.0533981741573034 -0.0217701203190537 0.003 0.0125 3178686 Maybridge4_003384 CCCCc1c(C)nc(nc1O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J19 compound treatment 0.0 0.138 0.18 -0.308 -0.22 -0.21 -0.07 -0.0613981741573034 -0.025031673083749 -0.0313 -0.1106 3176922 Maybridge4_003385 OC[C@H]1O[C@H](C[C@@H]1O)n2cc(Br)c(=O)[nH]c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J20 compound treatment -0.143 -0.00531 -0.01 -0.364 -0.276 -0.27 -0.25 -0.241398174157303 -0.0984166102893915 -0.2153 -0.7554 3064863 Maybridge4_003386 COc1cc(/C=N/c2ccc(Cl)cc2)ccc1OC(=O)/C=C/c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J21 compound treatment 2.625 2.76 2.09 -0.375 -0.287 -0.28 0.375 0.383601825842697 0.156392199452423 1.1393 0.5376 1169652 Maybridge4_003387 C1CN(CCO1)c2c3CCc4ccccc4-c3nc5ccccc25 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J22 compound treatment 1.111 1.25 1.58 0.778 0.866 0.84 1.5 1.5086018258427 0.496834224667043 1.6859 0.9061 1608425 Maybridge4_003388 CCCC1=NN(C(=O)C(C)(C)C)C(=O)C1Cc2c(F)cccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J23 mock treatment -0.5 -0.362 -0.48 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 -0.3084 -0.633 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 J24 mock treatment 0.444 0.582 0.78 -0.125 -0.0372 -0.04 -0.172 -0.163398174157303 -0.0666164708336131 0.3897 0.4988 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K01 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 3064864 Maybridge4_003389 CSC1=N/C(=C\c2ccccc2O)/C(=O)N1Cc3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K02 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 2.333 2.3416018258427 0.586530664487742 0.494 0.796 1422721 Maybridge4_003390 CCOC(=O)c1cnn(C(=O)COc2ccc(C)c3CCCc32)c1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K03 compound treatment 0.875 1.01 1.35 0.5 0.588 0.57 0.0 0.00860182584269665 0.00350691360733426 1.1122 0.7574 3178687 Maybridge4_003391 CSC1=N/C(=C\c2ccc(Cl)cc2)/C(=O)N1CCc3c[nH]c4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K04 compound treatment 0.125 0.263 0.35 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.3237 0.7951 1502240 Maybridge4_003392 COC(=O)c1[nH]c(C(=O)OC)c(O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K05 compound treatment 1.0 1.14 1.52 0.6 0.688 0.67 0.3 0.308601825842697 0.125815142283405 1.3352 0.8019 3064865 Maybridge4_003393 COc1cccc(NC(=O)c2cnccc2C(F)(F)F)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K06 compound treatment 0.0 0.138 0.18 1.8 1.89 1.33 0.667 0.675601825842697 0.275438875363799 1.0306 0.7543 3178688 Maybridge4_003394 CCOC(=O)/C=C(\C)/Nc1cccc(N\C(=C\C(=O)OCC)\C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K07 compound treatment 1.0 1.14 1.52 0.5 0.588 0.57 0.455 0.463601825842697 0.189007727099375 1.3158 0.8049 3064866 Maybridge4_003395 FC(F)(F)c1ccc(cc1)c2nc(NC(=O)Nc3ccccc3)cs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K08 compound treatment 2.154 2.29 1.98 1.625 1.71 1.28 0.786 0.794601825842697 0.32395447273864 2.0706 0.8692 1570272 Maybridge4_003396 CCC1N(CCc2c1[nH]c3ccccc23)C(=O)c4ccc(Cl)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K09 compound treatment 0.533 0.671 0.9 0.571 0.659 0.64 0.0 0.00860182584269665 0.00350691360733426 0.888 0.807 3064867 Maybridge4_003397 FC(F)(F)c1ccncc1C(=O)NC(=O)Nc2ccc(Cl)cc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K10 compound treatment 0.429 0.567 0.76 -0.176 -0.0882 -0.09 0.077 0.0856018258426967 0.0348993589675258 0.4082 0.5349 1687043 Maybridge4_003398 Cc1cc(C)c(COc2ccc3C(=O)CC(C)(C)Oc3c2C)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K11 compound treatment 0.375 0.513 0.69 -0.071 0.0168 0.02 -0.263 -0.254398174157303 -0.103716633532021 0.3452 0.4979 3064868 Maybridge4_003399 FC(F)(F)c1ccc(nc1)n2nc(oc2=O)c3cccc(c3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K12 compound treatment -0.136 0.00169 0.0 3.222 3.31 1.57 0.625 0.633601825842697 0.258315723349149 1.0586 0.6641 1713701 Maybridge4_003400 COc1cccc(c1)C2CCN(CC2)C(=O)c3cccc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K13 compound treatment 0.25 0.388 0.52 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.4124 0.7459 3064869 Maybridge4_003401 Cc1cc(C)c2c(=O)cc(oc2c1)c3ccccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K14 compound treatment 0.75 0.888 1.19 1.125 1.21 1.11 -0.091 -0.0823981741573033 -0.0335932490910739 1.3054 0.8039 3178689 Maybridge4_003402 FC(F)(F)c1ccc(cc1)C(=O)Nc2cccnc2Sc3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K15 compound treatment 0.143 0.281 0.38 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 0.1763 0.4653 1294252 Maybridge4_003403 CCOC(=O)c1cnn2c1nc(Sc3ccc(C)cc3)c4ccccc42 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K16 compound treatment 0.875 1.01 1.35 0.7 0.788 0.76 0.5 0.508601825842697 0.207353961400786 1.3417 0.8559 1553374 Maybridge4_003404 C1CN(CCO1)c2nnc(c3ccccc3)c(n2)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K17 compound treatment 1.667 1.8 1.83 2.75 2.84 1.51 2.333 2.3416018258427 0.586530664487742 2.2679 0.9275 1663105 Maybridge4_003405 COc1ccc(Cc2cc(n[nH]c2=O)c3cccs3)c(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K18 compound treatment 4.25 4.39 2.34 0.083 0.171 0.17 0.0 0.00860182584269665 0.00350691360733426 1.4491 0.6175 3064947 Maybridge4_003406 OC[C@H]1OC(Oc2ccc(cc2)c3coc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K19 compound treatment 2.667 2.8 2.1 1.4 1.49 1.21 2.0 2.0086018258427 0.556067194301071 2.2342 0.8974 1252838 Maybridge4_003407 Cc1cc(C)n(NC(=S)NC2CCCC2)c(=O)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K20 compound treatment -0.167 -0.0293 -0.04 0.8 0.888 0.86 -0.364 -0.355398174157303 -0.144893737186298 0.3901 0.447 1353357 Maybridge4_003408 S=C1CC(Sc2ccccc2N1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K21 compound treatment 2.833 2.97 2.14 3.0 3.09 1.54 0.143 0.151601825842697 0.0618071692762614 2.161 0.8195 1332355 Maybridge4_003409 CC(=O)N1CCc2cc(NC(=S)NC3CCCCCC3)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K22 compound treatment 0.636 0.774 1.03 -0.222 -0.134 -0.13 -0.385 -0.376398174157303 -0.153455313193623 0.4335 0.4115 3064948 Maybridge4_003410 CNC(=O)c1cc(OC)ccc1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K23 mock treatment -0.875 -0.737 -0.99 -0.773 -0.685 -0.66 -0.111 -0.102398174157303 -0.041747131002812 -0.9762 -0.8211 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 K24 mock treatment -0.667 -0.529 -0.71 1.125 1.21 1.11 -0.273 -0.264398174157303 -0.10779357448789 0.169 0.1281 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L01 compound treatment -0.375 -0.237 -0.32 -0.125 -0.0372 -0.04 0.25 0.258601825842697 0.10543043750406 -0.1431 -0.4255 3064949 Maybridge4_003411 Cc1ncc(CO)c(/C=N/O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L02 compound treatment -0.125 0.0127 0.02 -0.286 -0.198 -0.19 -0.25 -0.241398174157303 -0.0984166102893915 -0.1578 -0.7295 2085598 Maybridge4_003412 CSc1sc(=S)sc1SC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L03 compound treatment 1.417 1.55 1.73 0.0 0.0878 0.09 0.182 0.190601825842697 0.0777072390041506 1.0949 0.6302 1341478 Maybridge4_003413 NNC(=O)CC1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L04 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.2 -0.191398174157303 -0.0780319055100464 0.0404 0.1991 1914392 Maybridge4_003414 O=C(c1ccccc1)n2ccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L05 compound treatment -0.182 -0.0443 -0.06 -0.417 -0.329 -0.32 -0.222 -0.213398174157303 -0.0870011756129582 -0.2684 -0.7998 3178690 Maybridge4_003415 C(SC1(CC2CC3CC(C2)C1)C3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L06 compound treatment 3.111 3.25 2.19 6.538 6.63 1.82 2.0 2.0086018258427 0.556067194301071 2.6318 0.9088 1103414 Maybridge4_003416 OC(=O)C1CCCN1C(=O)OCC2c3ccccc3-c4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L07 compound treatment -0.214 -0.0763 -0.1 -0.308 -0.22 -0.21 -0.111 -0.102398174157303 -0.041747131002812 -0.2061 -0.8587 3064950 Maybridge4_003417 Oc1ccccc1c2cc(c(C#N)c(=O)[nH]2)c3ccc4OCOc4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L08 compound treatment 1.714 1.85 1.85 6.7 6.79 1.82 3.75 3.7586018258427 0.672546812277297 2.5085 0.9352 3178691 Maybridge4_003418 FC(F)(F)c1cccc(c1)N2CCN(CC2)C3=Cc4ccccc4C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L09 compound treatment -0.333 -0.195 -0.26 -0.429 -0.341 -0.33 -0.571 -0.562398174157303 -0.229286414972787 -0.4738 -0.9883 3064952 Maybridge4_003419 O=C(/C=C\1/NCCOC1=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L10 compound treatment -0.25 -0.112 -0.15 -0.154 -0.0662 -0.06 -0.333 -0.324398174157303 -0.132255220223104 -0.2 -0.9521 1604086 Maybridge4_003420 Clc1cccc(Cl)c1Cn2nnc(n2)N3CCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L11 compound treatment 6.133 6.27 2.5 4.308 4.4 1.68 6.692 6.7006018258427 0.758618530990053 2.8524 0.918 1004954 Maybridge4_003421 N(C(=Nc1ccccc1)Nc2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L12 compound treatment 0.292 0.43 0.57 -0.727 -0.639 -0.62 0.171 0.179601825842697 0.0732226039526947 0.0166 0.0196 3178692 Maybridge4_003422 CC1CN(CC(C)O1)c2ccc(NC(=S)NCc3ccco3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L13 compound treatment -0.25 -0.112 -0.15 -0.143 -0.0552 -0.05 -0.444 -0.435398174157303 -0.177509264833251 -0.22 -0.9223 3178693 Maybridge4_003423 FC(F)(F)C(NC(=O)Oc1ccccc1)(Oc2ccccc2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L14 compound treatment 1.571 1.71 1.8 2.286 2.37 1.43 0.0 0.00860182584269665 0.00350691360733426 1.8656 0.8122 3064954 Maybridge4_003424 COCc1cc(O)nc(SCC(=O)C(C)(C)C)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L15 compound treatment 0.0 0.138 0.18 -0.167 -0.0792 -0.08 -0.125 -0.116398174157303 -0.0474548483410286 0.0346 0.1689 1022292 Maybridge4_003425 O=C1NC(Cc2ccccc2)C(=O)N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L16 compound treatment -0.111 0.0267 0.04 -0.286 -0.198 -0.19 -0.333 -0.324398174157303 -0.132255220223104 -0.1665 -0.7064 3064955 Maybridge4_003426 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nnn(CC(=O)c3ccc(Cl)cc3)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L17 compound treatment -0.444 -0.306 -0.41 -0.5 -0.412 -0.4 0.0 0.00860182584269665 0.00350691360733426 -0.4648 -0.8129 1517030 Maybridge4_003427 CC(=O)Oc1ccc(OC(=O)C)c2cc3c(OC(=O)C)ccc(OC(=O)C)c3cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L18 compound treatment -0.1 0.0377 0.05 -0.308 -0.22 -0.21 -0.3 -0.291398174157303 -0.118801315068737 -0.1626 -0.6524 3064957 Maybridge4_003428 CCN(CC)C(=S)Oc1nc(nc(C)c1CC(=C)C)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L19 compound treatment 0.357 0.495 0.66 -0.214 -0.126 -0.12 -0.222 -0.213398174157303 -0.0870011756129582 0.261 0.385 1414175 Maybridge4_003429 NNC(=O)C1C(C1c2ccccc2)C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L20 compound treatment 1.429 1.57 1.74 1.833 1.92 1.33 0.0 0.00860182584269665 0.00350691360733426 1.776 0.8104 1151671 Maybridge4_003430 CC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1CC3CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L21 compound treatment -0.167 -0.0293 -0.04 -0.5 -0.412 -0.4 -0.571 -0.562398174157303 -0.229286414972787 -0.3854 -0.8344 1294591 Maybridge4_003431 C1CCN(CC1)c2cc(nc3ccccc23)c4cccs4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L22 compound treatment 0.857 0.995 1.33 8.143 8.23 1.88 5.429 5.4376018258427 0.729983848520258 2.2734 0.9417 3178694 Maybridge4_003432 CCCC1=NN(C(=O)/C=C/c2cccs2)C(=O)C1Cc3c(F)cccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L23 mock treatment -0.9 -0.762 -1.02 -0.636 -0.548 -0.53 -0.571 -0.562398174157303 -0.229286414972787 -1.0272 -0.8767 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 L24 mock treatment -0.13 0.00769 0.01 -1.472 -1.38 -1.34 -0.353 -0.344398174157303 -0.140409102134843 -0.8489 -0.6299 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M01 compound treatment 0.5 0.638 0.85 -0.111 -0.0232 -0.02 1.706 1.7146018258427 0.523632777616207 0.7815 0.781 1614322 Maybridge4_003433 CC(C)NC(=O)N(Cc1ccccc1)Cc2cccnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M02 compound treatment 1.5 1.64 1.77 2.0 2.09 1.37 1.5 1.5086018258427 0.496834224667043 2.1004 0.9159 1632856 Maybridge4_003434 CCCCn1c(O)cc(C)c(C#N)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M03 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 11.429 11.4376018258427 0.820392701259536 0.7531 0.8436 3178695 Maybridge4_003435 CSC1=N/C(=C\Nc2cccc(Cl)c2)/C(=O)N1Cc3cccc(Cl)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M04 compound treatment 0.286 0.424 0.57 0.125 0.213 0.21 0.5 0.508601825842697 0.207353961400786 0.5657 0.8875 1626500 Maybridge4_003436 S=C(NCC1CC1)Nc2ccc3[nH]ccc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M05 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3503 0.6671 3178774 Maybridge4_003437 FC(F)(F)c1ccncc1C(=O)Nc2nc3ccccc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M06 compound treatment 0.111 0.249 0.33 0.125 0.213 0.21 0.375 0.383601825842697 0.156392199452423 0.4012 0.9524 3064958 Maybridge4_003438 NNC(=O)CC1=Nn2c(nnc2SC1)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M07 compound treatment 0.125 0.263 0.35 -0.083 0.00483 0.0 0.0 0.00860182584269665 0.00350691360733426 0.2075 0.5907 3178775 Maybridge4_003439 CCN(Cc1cc(Cl)cc(Cl)c1)C(=O)c2cnc(OC)cc2C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M08 compound treatment 0.0 0.138 0.18 -0.364 -0.276 -0.27 -0.125 -0.116398174157303 -0.0474548483410286 -0.0755 -0.2302 1042478 Maybridge4_003440 CNc1cc(=O)n(C)c(=O)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M09 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3287 0.6732 3064959 Maybridge4_003441 Fc1ccc(NC(=O)c2cnccc2C(F)(F)F)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M10 compound treatment 0.429 0.567 0.76 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.5179 0.6777 1313888 Maybridge4_003442 COc1cc(ccc1O)C2=NC(O)C(=O)Nc3ccc(Cl)cc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M11 compound treatment -0.556 -0.418 -0.56 -0.143 -0.0552 -0.05 -0.286 -0.277398174157303 -0.11309359773052 -0.419 -0.7312 3064960 Maybridge4_003443 NNC(=O)c1cc(OCC(F)(F)F)nc(OCC(F)(F)F)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M12 compound treatment 2.286 2.42 2.02 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 1.136 0.5629 3178776 Maybridge4_003444 Fc1ccc(cc1)c2nnc(CSCc3cccc4ccccc34)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M13 compound treatment 0.286 0.424 0.57 0.5 0.588 0.57 0.133 0.141601825842697 0.0577302283203924 0.6889 0.8558 3178777 Maybridge4_003445 Clc1ccc(cc1)C(=O)CC(C(=O)c2ccccc2)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M14 compound treatment 0.714 0.852 1.14 1.125 1.21 1.11 1.25 1.2586018258427 0.458373540044795 1.5617 0.9445 3064961 Maybridge4_003446 Nn1c(cc(c(C#N)c1=O)C(F)(F)F)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M15 compound treatment -0.333 -0.195 -0.26 -0.4 -0.312 -0.3 0.0 0.00860182584269665 0.00350691360733426 -0.3232 -0.8092 3178778 Maybridge4_003447 CCOC(=O)c1cnn2c1nc(Oc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc42 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M16 compound treatment 0.75 0.888 1.19 -0.125 -0.0372 -0.04 1.5 1.5086018258427 0.496834224667043 0.9512 0.7391 1593342 Maybridge4_003448 CC(C)NC(=O)c1cccc2cccc(Sc3ccccc3)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M17 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.1546 0.434 1609655 Maybridge4_003449 O=c1[nH]nc(cc1CC2CCCCC2)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M18 compound treatment -0.111 0.0267 0.04 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.0097 0.2287 1690877 Maybridge4_003450 O=c1n(c2ccccc2)c(=O)n3C4CCC(C4)n31 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M19 compound treatment 0.0 0.138 0.18 2.125 2.21 1.4 1.167 1.1756018258427 0.443821658477335 1.1705 0.791 1634815 Maybridge4_003451 Cc1cc(C)n(NC(=S)NCc2cccs2)c(=O)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M20 compound treatment -0.222 -0.0843 -0.11 -0.35 -0.262 -0.25 -0.182 -0.173398174157303 -0.0706934117894821 -0.2524 -0.8808 3065001 Maybridge4_003452 C1Sc2ccccc2C3=Nc4ccccc4SC(C13)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M21 compound treatment -0.375 -0.237 -0.32 -0.3 -0.212 -0.21 -0.125 -0.116398174157303 -0.0474548483410286 -0.3292 -0.8641 3065002 Maybridge4_003453 CN(C)/C=C/C(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(C)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M22 compound treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.0011 -0.04 3065003 Maybridge4_003454 NC(=O)c1cc(Cl)ccc1I 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M23 mock treatment -0.222 -0.0843 -0.11 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.0838 -0.7082 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 M24 mock treatment -0.333 -0.195 -0.26 -0.125 -0.0372 -0.04 -0.333 -0.324398174157303 -0.132255220223104 -0.2479 -0.8406 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N01 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.0523 -0.8715 1588083 Maybridge4_003455 CC(=O)Oc1ccc(cc1)c2coc3cc(OC(=O)C)cc(OC(=O)C)c3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N02 compound treatment 0.167 0.305 0.41 0.125 0.213 0.21 0.25 0.258601825842697 0.10543043750406 0.415 0.8858 1124592 Maybridge4_003456 CC1CC2(CCCCC2)N(Cc3ccccc13)S(=O)(=O)c4ccc(C)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N03 compound treatment -0.429 -0.291 -0.39 -0.333 -0.245 -0.24 -0.111 -0.102398174157303 -0.041747131002812 -0.386 -0.8428 3065004 Maybridge4_003457 CNC(=S)C1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N04 compound treatment 0.143 0.281 0.38 -0.111 -0.0232 -0.02 -0.444 -0.435398174157303 -0.177509264833251 0.1012 0.2434 1007974 Maybridge4_003458 O=C(Nc1ccccc1)OC2CCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N05 compound treatment 0.625 0.763 1.02 2.0 2.09 1.37 0.778 0.786601825842697 0.320692919973945 1.5663 0.9003 3178779 Maybridge4_003459 CC(CNc1ccccc1)/C(=N/c2ccccc2)/Nc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N06 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 0.429 0.437601825842697 0.178407680614116 0.3204 0.9995 1711036 Maybridge4_003460 CC1(C)c2ccccc2N3CC(=O)N(CC=C)C31C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N07 compound treatment -0.333 -0.195 -0.26 -0.083 0.00483 0.0 -0.1 -0.0913981741573034 -0.037262495951356 -0.1695 -0.6428 854262 Maybridge4_003461 CC(N)(Cc1cccc(O)c1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N08 compound treatment 0.667 0.805 1.08 0.667 0.755 0.73 0.5 0.508601825842697 0.207353961400786 1.1627 0.8829 1129507 Maybridge4_003462 CC(N(C(=O)c1sc2ccccc2c1Cl)c3ccccn3)c4ccco4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N09 compound treatment 0.889 1.03 1.37 -0.1 -0.0122 -0.01 0.143 0.151601825842697 0.0618071692762614 0.8213 0.5978 1387784 Maybridge4_003463 COc1ccc(Sc2ccccc2COC(=O)C)c(c1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N10 compound treatment 4.0 4.14 2.31 4.0 4.09 1.65 3.0 3.0086018258427 0.633728996168941 2.6562 0.9118 1366361 Maybridge4_003464 NNC(=O)Cn1nnc(n1)N2CCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N11 compound treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 -0.06 -0.0513981741573033 -0.0209547321278799 -0.1137 -0.413 3178780 Maybridge4_003465 CC1(C)NCS[C@H]1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N12 compound treatment 4.429 4.57 2.36 4.5 4.59 1.7 10.444 10.4526018258427 0.811050572264759 2.8103 0.9313 2078075 Maybridge4_003466 CC[n+]1c(C)csc1Nc2ccc(cc2)N3CC(C)OC(C)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N13 compound treatment -0.125 0.0127 0.02 -0.038 0.0498 0.05 0.0 0.00860182584269665 0.00350691360733426 0.0397 0.7739 3178781 Maybridge4_003467 CCOC(NC(=O)Nc1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N14 compound treatment -0.143 -0.00531 -0.01 -0.133 -0.0452 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.0567 -0.8741 3065007 Maybridge4_003468 FC(F)(F)c1cc(=O)oc2cc(NC(=O)c3cc(Cl)cc(Cl)c3)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N15 compound treatment 0.429 0.567 0.76 2.625 2.71 1.49 0.0 0.00860182584269665 0.00350691360733426 1.2997 0.7775 1675436 Maybridge4_003469 CCOC(=O)c1c(C)n(O)c2ccc3nonc3c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N16 compound treatment -0.05 0.0877 0.12 0.2 0.288 0.28 -0.091 -0.0823981741573033 -0.0335932490910739 0.2092 0.6877 1084802 Maybridge4_003470 CC(C)CCc1c(C)nc(N)nc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N17 compound treatment 1.125 1.26 1.59 0.313 0.401 0.39 0.917 0.925601825842697 0.377362399260524 1.3614 0.8094 1383041 Maybridge4_003471 Clc1ccc(C(=O)N2CCC(CC2)NC(=O)c3ccccc3)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N18 compound treatment -0.125 0.0127 0.02 -0.143 -0.0552 -0.05 0.286 0.294601825842697 0.120107424945189 0.0483 0.3644 3065008 Maybridge4_003472 CS/C(=N/C(C)(C)C)/Nc1ccccc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N19 compound treatment 0.333 0.471 0.63 0.1 0.188 0.18 -0.1 -0.0913981741573034 -0.037262495951356 0.4468 0.681 1673966 Maybridge4_003473 Cc1c(NC(=O)C(C)(C)C)c(=O)n(c2ccccc2)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N20 compound treatment 1.375 1.51 1.72 2.273 2.36 1.43 -0.1 -0.0913981741573034 -0.037262495951356 1.7938 0.8034 1479223 Maybridge4_003474 Cc1cc(Nc2ccc(F)c(Cl)c2)nc(NC(=O)C(C)(C)C)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N21 compound treatment 0.2 0.338 0.45 -0.217 -0.129 -0.13 -0.125 -0.116398174157303 -0.0474548483410286 0.161 0.342 1920716 Maybridge4_003475 CC(C)COc1ccc(cc1)/C(=N\O)/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N22 compound treatment 2.625 2.76 2.09 0.556 0.644 0.62 1.125 1.1336018258427 0.43606180569142 1.8212 0.8171 3178782 Maybridge4_003476 CC(=C)CC1C(=NN(C1=O)S(=O)(=O)c2ccccc2Cl)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N23 mock treatment -0.667 -0.529 -0.71 0.143 0.231 0.22 -0.125 -0.116398174157303 -0.0474548483410286 -0.3069 -0.4127 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 N24 mock treatment 0.111 0.249 0.33 0.125 0.213 0.21 0.364 0.372601825842697 0.151907564400967 0.3986 0.95 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O01 compound treatment -0.125 0.0127 0.02 -0.333 -0.245 -0.24 -0.222 -0.213398174157303 -0.0870011756129582 -0.1775 -0.7005 3178783 Maybridge4_003477 CSC1=N/C(=C\c2ccc(Cl)cc2)/C(=O)N1CCOc3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O02 compound treatment 0.9 1.04 1.39 0.25 0.338 0.33 0.5 0.508601825842697 0.207353961400786 1.1094 0.7703 3065009 Maybridge4_003478 Cc1ccc(OCc2nnc(S)n2C3CCCCC3)c4CCCc41 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O03 compound treatment 3.5 3.64 2.25 0.875 0.963 0.93 -0.4 -0.391398174157303 -0.159570724627427 1.7432 0.7151 1042314 Maybridge4_003479 CNC(=O)Nc1cccc2cccnc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O04 compound treatment 0.75 0.888 1.19 0.2 0.288 0.28 0.19 0.198601825842697 0.0809687917688458 0.8928 0.7308 1378461 Maybridge4_003480 S=C(NC1CCCCC1)Nc2ccc3[nH]ccc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O05 compound treatment 0.5 0.638 0.85 0.154 0.242 0.23 0.3 0.308601825842697 0.125815142283405 0.7 0.7839 3178784 Maybridge4_003481 FC(F)(F)c1ccncc1C(=O)NCc2ccccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O06 compound treatment -0.2 -0.0623 -0.08 -0.333 -0.245 -0.24 0.222 0.230601825842697 0.0940150028276267 -0.1309 -0.4873 3065010 Maybridge4_003482 CC(C)(C)C(=S)Nc1cccc(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O07 compound treatment 1.444 1.58 1.75 -0.086 0.00183 0.0 0.073 0.0816018258426967 0.0332685825851782 1.0279 0.5888 3178785 Maybridge4_003483 COc1cccc(CNC(=O)c2cnc(OC)cc2C(F)(F)F)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O08 compound treatment 3.182 3.32 2.2 2.826 2.91 1.52 -0.233 -0.224398174157303 -0.0914858106644142 2.094 0.7831 1115300 Maybridge4_003484 NNC(=O)COc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O09 compound treatment -0.769 -0.631 -0.84 -0.545 -0.457 -0.44 -0.3 -0.291398174157303 -0.118801315068737 -0.8114 -0.8449 3178786 Maybridge4_003485 NC(=O)C1=CN(CCC1C(F)(F)F)C(=O)Nc2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O10 compound treatment 3.6 3.74 2.26 -0.1 -0.0122 -0.01 -0.462 -0.453398174157303 -0.184847758553815 1.1917 0.5254 1008942 Maybridge4_003486 Cc1cccc(NC(=O)Nc2cccc(C)c2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O11 compound treatment -0.625 -0.487 -0.65 4.522 4.61 1.7 0.0 0.00860182584269665 0.00350691360733426 0.6063 0.3334 3178787 Maybridge4_003487 FC(F)(F)COc1ncccc1C(=O)NCc2ccc(Cl)c(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O12 compound treatment 1.818 1.96 1.88 7.889 7.98 1.87 3.0 3.0086018258427 0.633728996168941 2.533 0.9282 1449652 Maybridge4_003488 COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3ccc(CNC(=O)c4ccccc4)s3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O13 compound treatment -0.125 0.0127 0.02 -0.222 -0.134 -0.13 0.25 0.258601825842697 0.10543043750406 -0.0043 -0.0258 3178788 Maybridge4_003489 COC(=O)c1cc2cc(Br)ccc2c(Br)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O14 compound treatment 0.125 0.263 0.35 0.333 0.421 0.41 -0.333 -0.324398174157303 -0.132255220223104 0.3616 0.6529 1523809 Maybridge4_003490 CCOC(=O)COc1nc(C)c(CC=C)c(C)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O15 compound treatment 1.111 1.25 1.58 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.9401 0.5921 1444175 Maybridge4_003491 CCOC(=O)c1cnn2c1nc(N3CC(C)CC(C)C3)c4ccccc42 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O16 compound treatment 0.6 0.738 0.99 1.4 1.49 1.21 1.1 1.1086018258427 0.431307688867198 1.5169 0.9367 3065040 Maybridge4_003492 O=C1/C(=C/c2ccc3ccccc3c2)/COc4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O17 compound treatment 0.0 0.138 0.18 -0.154 -0.0662 -0.06 -0.1 -0.0913981741573034 -0.037262495951356 0.0478 0.2407 3065041 Maybridge4_003493 Cc1cc(CO)cc(C)c1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O18 compound treatment 0.222 0.36 0.48 -0.167 -0.0792 -0.08 0.0 0.00860182584269665 0.00350691360733426 0.2354 0.4834 1280927 Maybridge4_003494 O=c1n(c2ccccc2)c(=O)n3C4CC(C=C4)n31 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O19 compound treatment -0.2 -0.0623 -0.08 0.333 0.421 0.41 2.111 2.1196018258427 0.566870198119788 0.5145 0.7317 3065042 Maybridge4_003495 CC1=C(Sc2ccccc2N1)C(=O)Nn3cnc4cccc(F)c4c3=N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O20 compound treatment -0.6 -0.462 -0.62 -0.526 -0.438 -0.42 -0.1 -0.0913981741573034 -0.037262495951356 -0.6233 -0.8304 3065043 Maybridge4_003496 Cc1ccc(cc1)C2CC(=Nc3ccccc3S2)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O21 compound treatment -0.687 -0.549 -0.73 -0.714 -0.626 -0.61 -0.364 -0.355398174157303 -0.144893737186298 -0.8576 -0.8904 1222795 Maybridge4_003497 CCOC(=O)c1cnn(C(=O)COc2ccc(cc2C(C)(C)C)C(C)(C)C)c1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O22 compound treatment 2.25 2.39 2.01 0.7 0.788 0.76 2.214 2.2226018258427 0.5762940859896 1.9328 0.8689 3065044 Maybridge4_003498 Cc1cc(nc2CC(C)(C)C/C(=N/O)/c12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O23 mock treatment -0.937 -0.799 -1.07 -0.909 -0.821 -0.8 -0.273 -0.264398174157303 -0.10779357448789 -1.1382 -0.8518 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 O24 mock treatment -0.679 -0.541 -0.72 -0.312 -0.224 -0.22 -0.5 -0.491398174157303 -0.200340134186117 -0.6588 -0.8429 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P01 compound treatment 3.0 3.14 2.17 0.75 0.838 0.81 1.333 1.3416018258427 0.471975266675781 1.992 0.8435 1411988 Maybridge4_003499 O=C(CC#N)NC(=O)NC1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P02 compound treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 -0.222 -0.213398174157303 -0.0870011756129582 -0.1311 -0.727 1452749 Maybridge4_003500 CC1CC2(CCCCC2)N(Cc3ccccc13)C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P03 compound treatment 2.143 2.28 1.98 1.571 1.66 1.26 1.571 1.5796018258427 0.506509978853291 2.1653 0.901 2102798 Maybridge4_003501 COC(=O)/C=C\1/OC(=CC1=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P04 compound treatment 0.222 0.36 0.48 -0.429 -0.341 -0.33 -0.3 -0.291398174157303 -0.118801315068737 0.0183 0.0307 1582498 Maybridge4_003502 CC(=O)NC(=O)NCc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P05 compound treatment 5.429 5.57 2.45 6.222 6.31 1.8 0.091 0.0996018258426967 0.0406070763057424 2.4782 0.8148 3065047 Maybridge4_003503 CCOC(=O)CC1=NC(=O)CS1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P06 compound treatment 0.556 0.694 0.93 0.833 0.921 0.89 0.111 0.119601825842697 0.0487609582174805 1.0783 0.8376 1631994 Maybridge4_003504 Cc1ccc2N3CC(=O)N(Cc4ccccc4)C3(C)C(C)(C)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P07 compound treatment 0.357 0.495 0.66 -0.375 -0.287 -0.28 -0.1 -0.0913981741573034 -0.037262495951356 0.1997 0.2781 3065048 Maybridge4_003505 CC(=O)N1CC(O)C[C@H]1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P08 compound treatment 2.143 2.28 1.98 4.833 4.92 1.72 0.25 0.258601825842697 0.10543043750406 2.1978 0.837 3178789 Maybridge4_003506 CN1N=C(C)C(Cc2c(Cl)cccc2Cl)C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P09 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 -0.176 -0.167398174157303 -0.0682472472159607 0.3367 0.5838 1247915 Maybridge4_003507 O=C(Oc1ccc(Oc2ccccc2)cc1)N3CCC(CC3)OC(=O)n4ccnc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P10 compound treatment 1.063 1.2 1.56 8.895 8.98 1.9 1.737 1.7456018258427 0.527348392161623 2.3016 0.9155 3065049 Maybridge4_003508 CN(C)/N=C(\Cn1nnc(n1)N2CCCC2)/c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P11 compound treatment -0.818 -0.68 -0.91 -0.483 -0.395 -0.38 -0.476 -0.467398174157303 -0.190555475892032 -0.856 -0.8518 1294581 Maybridge4_003509 OC(=O)c1ccc2cc[nH]c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P12 compound treatment 1.957 2.09 1.93 -0.88 -0.792 -0.77 9.0 9.0086018258427 0.794730710587421 1.1289 0.5081 1153919 Maybridge4_003510 CC(C)(C)c1ccc(NC(=S)NCc2cccnc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P13 compound treatment 0.625 0.763 1.02 0.125 0.213 0.21 0.167 0.175601825842697 0.0715918275703471 0.7489 0.7183 3178790 Maybridge4_003511 CN(C)C(=O)NC(Nc1cc(C)on1)(C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P14 compound treatment -0.111 0.0267 0.04 -0.222 -0.134 -0.13 -0.333 -0.324398174157303 -0.132255220223104 -0.1308 -0.6926 1634696 Maybridge4_003512 OCN1N=C(CCC1=O)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P15 compound treatment 5.667 5.8 2.47 1.0 1.09 1.05 1.571 1.5796018258427 0.506509978853291 2.3257 0.8516 1538301 Maybridge4_003513 OC(=O)CCn1nc(Nc2ccccc2)n(c3ccccc3)c1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P16 compound treatment 0.6 0.738 0.99 -0.143 -0.0552 -0.05 -0.25 -0.241398174157303 -0.0984166102893915 0.4817 0.4853 3065050 Maybridge4_003514 COCc1nc(S)nc(O)c1Cc2c(F)cccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P17 compound treatment 0.375 0.513 0.69 2.182 2.27 1.41 0.0 0.00860182584269665 0.00350691360733426 1.2124 0.7729 1358448 Maybridge4_003515 COc1ccccc1C2CCN(CC2)C(=O)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P18 compound treatment 5.125 5.26 2.43 5.917 6.0 1.79 1.4 1.4086018258427 0.482326928496085 2.71 0.8884 3065051 Maybridge4_003516 CC(C)(C)NC(=S)NCC1CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P19 compound treatment 0.364 0.502 0.67 9.444 9.53 1.92 2.75 2.7586018258427 0.617787756398035 1.8502 0.8719 1357507 Maybridge4_003517 Clc1ccc(Nc2ccc(nn2)c3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P20 compound treatment 1.571 1.71 1.8 8.889 8.98 1.9 9.143 9.1516018258427 0.796514453137032 2.5946 0.949 1680143 Maybridge4_003518 Cc1cc(Nc2ccc(F)cc2)nc(SCc3c(Cl)cccc3Cl)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P21 compound treatment -0.172 -0.0343 -0.05 2.6 2.69 1.49 5.067 5.0756018258427 0.719935801255991 1.2472 0.755 1714479 Maybridge4_003519 CCOC(=O)N1CCN(CC(O)Cn2c(=O)n(C)c3ncn(C)c3c2=O)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P22 compound treatment 0.0 0.138 0.18 8.0 8.09 1.87 4.55 4.5586018258427 0.703658252362666 1.594 0.7933 3178866 Maybridge4_003520 CCCC1=NN(C(=O)C1CC=C)S(=O)(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P23 mock treatment -0.957 -0.819 -1.1 -1.194 -1.11 -1.07 -0.654 -0.645398174157303 -0.2631250249065 -1.4026 -0.9024 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2058 P24 mock treatment -0.758 -0.62 -0.83 -1.282 -1.19 -1.16 -1.571 -1.5623981741573 -0.63698051055969 -1.5141 -0.9712 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A01 compound treatment 0.0 0.138 0.18 -0.364 -0.276 -0.27 -0.357 -0.348398174157303 -0.14203987851719 -0.1301 -0.3672 3178890 Maybridge4_004577 CC(C)(C)c1ccc(SC(=O)c2ccc(OCC(F)(F)F)nc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A02 compound treatment -0.286 -0.148 -0.2 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.1626 -0.7857 1333720 Maybridge4_004578 COc1ccc(OCc2ncc(s2)c3ccc4OCCCOc4c3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A03 compound treatment -0.071 0.0667 0.09 -0.062 0.0258 0.03 -0.25 -0.241398174157303 -0.0984166102893915 0.0091 0.0673 1593366 Maybridge4_004579 Cc1nn(c(N)c1c2nc(cs2)c3ccccc3)c4cc(Cl)ccc4Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A04 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 3178891 Maybridge4_004580 Cc1ccc(cc1F)c2nc(cs2)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A05 compound treatment -0.125 0.0127 0.02 -0.053 0.0348 0.03 -0.182 -0.173398174157303 -0.0706934117894821 -0.0115 -0.1441 3065742 Maybridge4_004581 FC(F)(F)Oc1ccc(cc1)C(=O)Nc2ccc(nc2)N3CCC(CC3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A06 compound treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.0011 -0.04 3178892 Maybridge4_004582 Cc1c(C#N)c(SCc2cccc(c2)C(F)(F)F)nc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A07 compound treatment 0.0 0.138 0.18 -0.076 0.0118 0.01 -0.125 -0.116398174157303 -0.0474548483410286 0.0855 0.4489 3178893 Maybridge4_004583 CCOC(=O)c1cc(C#N)c(Sc2ccc(C)cc2)nc1C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A08 compound treatment 0.0 0.138 0.18 -0.094 -0.00617 -0.01 -0.125 -0.116398174157303 -0.0474548483410286 0.0754 0.3966 3065743 Maybridge4_004584 Cn1nc(c2cccc(c2)C3OCCO3)c(=O)n(C)c1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A09 compound treatment -0.111 0.0267 0.04 0.111 0.199 0.19 0.286 0.294601825842697 0.120107424945189 0.2011 0.8755 3178894 Maybridge4_004585 Cc1nc(cs1)C(=N)NC(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A10 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 -0.111 -0.102398174157303 -0.041747131002812 0.1933 0.717 3065744 Maybridge4_004586 CC1=N/C(=C\c2sccc2C)/C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A11 compound treatment 0.018 0.156 0.21 0.125 0.213 0.21 0.1 0.108601825842697 0.0442763231660246 0.2647 0.8936 1220314 Maybridge4_004587 Cc1cc(C)n(Cc2ccccc2)c(=O)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A12 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 0.125 0.133601825842697 0.0544686755556971 0.1069 0.5364 3178895 Maybridge4_004588 Cc1ccccc1c2nnc(o2)c3cc(nn3Cc4ccc(F)cc4)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A13 compound treatment 0.333 0.471 0.63 0.0 0.0878 0.09 -0.308 -0.299398174157303 -0.122062867833432 0.3419 0.5288 3178896 Maybridge4_004589 FC(F)(F)COc1ccc(cn1)c2nnc(SCc3ccccc3C(F)(F)F)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A14 compound treatment 0.0 0.138 0.18 -0.5 -0.412 -0.4 0.125 0.133601825842697 0.0544686755556971 -0.0927 -0.2093 3065746 Maybridge4_004590 CN(C)/C=C/C(=O)C1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A15 compound treatment 0.125 0.263 0.35 0.125 0.213 0.21 0.375 0.383601825842697 0.156392199452423 0.412 0.9446 3178897 Maybridge4_004591 CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N2CCN(CC2)C(=O)c3snnc3C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A16 compound treatment 0.286 0.424 0.57 -0.143 -0.0552 -0.05 2.375 2.3836018258427 0.589989291242299 0.6368 0.777 3065747 Maybridge4_004592 CC1CCCCN1C(=S)Nc2cccc(C)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A17 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.3549 0.7231 3178898 Maybridge4_004593 FC(F)(F)c1ccc(nc1)c2nnc(c3ccccn3)c(n2)c4ccccn4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A18 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.3765 0.7138 3065748 Maybridge4_004594 CC(C)n1c(=S)[nH]c2cc(ccc12)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A19 compound treatment 1.714 1.85 1.85 2.625 2.71 1.49 2.25 2.2586018258427 0.579461528097461 2.2624 0.9255 3178899 Maybridge4_004595 COc1ccc(OCC(=N)NC(=S)Nc2ccc(Cl)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A20 compound treatment -0.222 -0.0843 -0.11 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 -0.2001 -0.7614 3065749 Maybridge4_004596 Clc1ccc(NC(=C(C#N)C#N)NC(=O)c2ccccc2Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A21 compound treatment 0.333 0.471 0.63 0.182 0.27 0.26 -0.125 -0.116398174157303 -0.0474548483410286 0.4867 0.7127 3178900 Maybridge4_004597 FC(F)(F)c1cc(nc(Sc2ccccc2NC(=O)c3cccs3)c1C#N)c4cccs4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A22 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.1835 0.88 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A23 mock treatment -0.111 0.0267 0.04 -0.333 -0.245 -0.24 -0.25 -0.241398174157303 -0.0984166102893915 -0.1733 -0.6679 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 A24 mock treatment -0.375 -0.237 -0.32 -0.25 -0.162 -0.16 -0.364 -0.355398174157303 -0.144893737186298 -0.3575 -0.9346 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B01 mock treatment 0.0 0.138 0.18 -0.059 0.0288 0.03 0.0 0.00860182584269665 0.00350691360733426 0.1244 0.6682 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B02 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.1051 0.4765 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B03 mock treatment -0.143 -0.00531 -0.01 -0.385 -0.297 -0.29 -0.222 -0.213398174157303 -0.0870011756129582 -0.2205 -0.7332 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B04 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.364 -0.355398174157303 -0.144893737186298 -0.0248 -0.1466 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B05 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 0.0845 0.8674 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B06 mock treatment -0.375 -0.237 -0.32 -0.278 -0.19 -0.18 -0.111 -0.102398174157303 -0.041747131002812 -0.3136 -0.8494 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B07 mock treatment -0.556 -0.418 -0.56 -0.182 -0.0942 -0.09 -0.3 -0.291398174157303 -0.118801315068737 -0.4441 -0.7671 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B08 mock treatment 0.0 0.138 0.18 0.167 0.255 0.25 0.111 0.119601825842697 0.0487609582174805 0.2769 0.8884 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B09 mock treatment -0.455 -0.317 -0.42 -0.4 -0.312 -0.3 0.0 0.00860182584269665 0.00350691360733426 -0.4174 -0.8013 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B10 mock treatment -0.273 -0.135 -0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0533 -0.2666 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B11 mock treatment -0.933 -0.795 -1.06 -0.2 -0.112 -0.11 -0.286 -0.277398174157303 -0.11309359773052 -0.7418 -0.6903 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B12 mock treatment 0.0 0.138 0.18 -0.4 -0.312 -0.3 -0.429 -0.420398174157303 -0.171393853399447 -0.1672 -0.4252 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B13 mock treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.0052 -0.0429 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B14 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B15 mock treatment -0.125 0.0127 0.02 -0.4 -0.312 -0.3 -0.049 -0.0403981741573034 -0.016470097076424 -0.1742 -0.5747 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B16 mock treatment -0.286 -0.148 -0.2 0.0 0.0878 0.09 -0.4 -0.391398174157303 -0.159570724627427 -0.1575 -0.5869 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B17 mock treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 -0.091 -0.0823981741573033 -0.0335932490910739 0.0801 0.4271 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B18 mock treatment -0.222 -0.0843 -0.11 -0.1 -0.0122 -0.01 0.071 0.0796018258426967 0.0324531943940044 -0.0531 -0.4508 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B19 mock treatment -0.111 0.0267 0.04 -0.267 -0.179 -0.17 0.273 0.281601825842697 0.114807401702559 -0.0133 -0.0629 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B20 mock treatment 0.0 0.138 0.18 -0.273 -0.185 -0.18 0.0 0.00860182584269665 0.00350691360733426 0.0048 0.0186 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B21 mock treatment -0.6 -0.462 -0.62 -0.333 -0.245 -0.24 -0.125 -0.116398174157303 -0.0474548483410286 -0.5213 -0.7854 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B22 mock treatment -0.273 -0.135 -0.18 -0.583 -0.495 -0.48 0.125 0.133601825842697 0.0544686755556971 -0.3498 -0.6788 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B23 mock treatment -0.857 -0.719 -0.96 -0.143 -0.0552 -0.05 -0.25 -0.241398174157303 -0.0984166102893915 -0.6428 -0.664 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 B24 mock treatment -0.105 0.0327 0.04 -0.222 -0.134 -0.13 -0.368 -0.359398174157303 -0.146524513568646 -0.1344 -0.6697 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C01 compound treatment 0.444 0.582 0.78 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.5621 0.7017 3065750 Maybridge4_004598 FC(F)(F)c1cccc(NC(=O)CCn2cccc(c2=O)C(F)(F)F)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C02 compound treatment 0.111 0.249 0.33 1.143 1.23 1.12 0.0 0.00860182584269665 0.00350691360733426 0.838 0.7199 3178901 Maybridge4_004599 Oc1ccc2c(CSc3ccc(Cl)cc3)cc(=O)oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C03 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 3178902 Maybridge4_004600 CN(CCOC(=O)c1snnc1C)c2ccc(C#N)cn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C04 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.3765 0.7138 1339676 Maybridge4_004601 Cn1nc(cc1C(=O)Nc2cccnc2)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C05 compound treatment 0.333 0.471 0.63 0.545 0.633 0.61 0.269 0.277601825842697 0.113176625320211 0.7824 0.8835 3065771 Maybridge4_004602 CCCNC(=O)Nc1ccc(nc1)N2CCC(CC2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C06 compound treatment 3.5 3.64 2.25 2.156 2.24 1.41 0.438 0.446601825842697 0.182076927474398 2.2139 0.8334 1741890 Maybridge4_004603 Cc1cc(C(=O)Nc2ccc(C)cc2)n(Cc3ccc(C)cc3)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C07 compound treatment -0.333 -0.195 -0.26 -0.3 -0.212 -0.21 -0.3 -0.291398174157303 -0.118801315068737 -0.3379 -0.9578 3065772 Maybridge4_004604 CCOC(=O)c1cc(C#N)c(Nc2ccccc2OC)nc1C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C08 compound treatment -0.25 -0.112 -0.15 -0.4 -0.312 -0.3 -0.273 -0.264398174157303 -0.10779357448789 -0.3234 -0.9129 3065773 Maybridge4_004605 N#Cc1ccc(nc1)N2CCCNCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C09 compound treatment -0.429 -0.291 -0.39 -0.25 -0.162 -0.16 -0.167 -0.158398174157303 -0.0645780003556786 -0.3528 -0.8304 3065774 Maybridge4_004606 Cc1nc(cs1)C(=N)NC(=O)c2ccc(OC(F)(F)F)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C10 compound treatment 3.727 3.86 2.28 -0.2 -0.112 -0.11 -0.083 -0.0743981741573033 -0.0303316963263787 1.2349 0.5415 3065775 Maybridge4_004607 N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C11 compound treatment 1.286 1.42 1.67 1.118 1.21 1.11 1.214 1.2226018258427 0.452184618883905 1.8659 0.9073 3065776 Maybridge4_004608 Cn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1c3ccc(OCC(F)(F)F)nc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C12 compound treatment -0.65 -0.512 -0.68 -0.091 -0.00317 0.0 -0.083 -0.0743981741573033 -0.0303316963263787 -0.4147 -0.6049 3065777 Maybridge4_004609 Cc1cc(nn1C(C)(C)C)C(=O)Nc2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C13 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.375 0.383601825842697 0.156392199452423 0.1758 0.7198 3178903 Maybridge4_004610 CSc1nnc(c2cc(OCC(F)(F)F)nc(OCC(F)(F)F)c2)n1Cc3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C14 compound treatment 2.375 2.51 2.04 0.125 0.213 0.21 0.889 0.897601825842697 0.365946964584091 1.5076 0.7241 3065778 Maybridge4_004611 Fc1ccc(SCC(=O)C2(CC3CC4CC(C3)C2)C4)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C15 compound treatment 0.143 0.281 0.38 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 0.1436 0.3618 3178904 Maybridge4_004612 FC(F)(F)c1ccc(nc1)c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C16 compound treatment 4.0 4.14 2.31 2.222 2.31 1.42 5.3 5.3086018258427 0.726516488352742 2.5737 0.9164 3065781 Maybridge4_004613 Cc1cccc(NC(=S)N2CCCCC2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C17 compound treatment 2.222 2.36 2.0 0.6 0.688 0.67 518.167 518.175601825843 1.04442088409913 2.143 0.9105 3178905 Maybridge4_004614 Fc1cccc(c1)C(=O)CSC2=NNC(S2)c3ccccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C18 compound treatment -0.25 -0.112 -0.15 -0.071 0.0168 0.02 -0.111 -0.102398174157303 -0.041747131002812 -0.1014 -0.647 3065782 Maybridge4_004615 Cn1c(SCC=C)ncc1c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C19 compound treatment 6.125 6.26 2.5 6.111 6.2 1.8 3.875 3.8836018258427 0.677990283303916 2.8718 0.9111 3178906 Maybridge4_004616 Cc1ccc(NC(=S)NC(=N)COc2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C20 compound treatment -0.133 0.00469 0.01 9.125 9.21 1.91 0.222 0.230601825842697 0.0940150028276267 1.1593 0.607 3065783 Maybridge4_004617 Sc1nnc(SCC2CC2)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C21 compound treatment 0.0 0.138 0.18 3.692 3.78 1.63 -0.273 -0.264398174157303 -0.10779357448789 0.9823 0.5993 1187470 Maybridge4_004618 NC(=S)c1ccc(nc1)n2cncn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C22 mock treatment -0.357 -0.219 -0.29 -0.5 -0.412 -0.4 0.0 0.00860182584269665 0.00350691360733426 -0.3977 -0.803 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C23 mock treatment -0.875 -0.737 -0.99 -0.1 -0.0122 -0.01 -0.538 -0.529398174157303 -0.21583250981842 -0.7005 -0.6942 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 C24 mock treatment -0.84 -0.702 -0.94 -0.654 -0.566 -0.55 -0.312 -0.303398174157303 -0.12369364421578 -0.9299 -0.8499 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D01 mock treatment -0.2 -0.0623 -0.08 0.833 0.921 0.89 -0.3 -0.291398174157303 -0.118801315068737 0.3981 0.4407 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D02 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.2 -0.191398174157303 -0.0780319055100464 0.0404 0.1991 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D03 mock treatment 0.125 0.263 0.35 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.3936 0.8202 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D04 mock treatment -0.083 0.0547 0.07 0.125 0.213 0.21 -0.143 -0.134398174157303 -0.0547933420615929 0.1296 0.5747 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D05 mock treatment -0.333 -0.195 -0.26 -0.2 -0.112 -0.11 -0.25 -0.241398174157303 -0.0984166102893915 -0.2703 -0.9027 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D06 mock treatment -0.167 -0.0293 -0.04 -0.667 -0.579 -0.56 -0.067 -0.0583981741573034 -0.0238085907969882 -0.3601 -0.6401 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D07 mock treatment -0.739 -0.601 -0.8 -0.75 -0.662 -0.64 -0.182 -0.173398174157303 -0.0706934117894821 -0.8751 -0.8491 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D08 mock treatment 0.111 0.249 0.33 0.056 0.144 0.14 0.154 0.162601825842697 0.0662918043277173 0.3106 0.8476 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D09 mock treatment -0.731 -0.593 -0.79 1.895 1.98 1.35 -0.636 -0.627398174157303 -0.255786531185936 0.1731 0.1092 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D10 mock treatment -0.581 -0.443 -0.59 -0.652 -0.564 -0.55 -0.783 -0.774398174157303 -0.315717563237211 -0.8398 -0.9702 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D11 mock treatment -0.833 -0.695 -0.93 -0.967 -0.879 -0.85 -1.077 -1.0683981741573 -0.43557962733976 -1.2796 -0.9596 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D12 mock treatment -0.643 -0.505 -0.68 -2.275 -2.19 -2.12 -1.179 -1.1703981741573 -0.477164425089624 -1.8882 -0.8305 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D13 mock treatment 0.0 0.138 0.18 -0.273 -0.185 -0.18 -0.2 -0.191398174157303 -0.0780319055100464 -0.0423 -0.1575 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D14 mock treatment -0.333 -0.195 -0.26 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 -0.1956 -0.7331 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D15 mock treatment -0.125 0.0127 0.02 0.25 0.338 0.33 -0.125 -0.116398174157303 -0.0474548483410286 0.1713 0.5174 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D16 mock treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.125 0.133601825842697 0.0544686755556971 0.2567 0.9115 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D17 mock treatment -0.833 -0.695 -0.93 -0.5 -0.412 -0.4 -0.25 -0.241398174157303 -0.0984166102893915 -0.8239 -0.8107 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D18 mock treatment -0.062 0.0757 0.1 -0.737 -0.649 -0.63 -0.25 -0.241398174157303 -0.0984166102893915 -0.3613 -0.5608 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D19 mock treatment -1.0 -0.862 -1.15 -0.818 -0.73 -0.71 -0.154 -0.145398174157303 -0.0592779771130488 -1.1079 -0.8185 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D20 mock treatment 0.0 0.138 0.18 -0.211 -0.123 -0.12 -0.067 -0.0583981741573034 -0.0238085907969882 0.0237 0.1073 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D21 mock treatment -0.929 -0.791 -1.06 -0.5 -0.412 -0.4 -0.292 -0.283398174157303 -0.115539762304041 -0.9078 -0.7988 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D22 mock treatment -1.217 -1.08 -1.44 -0.64 -0.552 -0.53 -1.167 -1.1583981741573 -0.472272095942582 -1.4143 -0.8787 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D23 mock treatment -0.61 -0.472 -0.63 -0.71 -0.622 -0.6 -0.407 -0.398398174157303 -0.162424583296535 -0.8061 -0.9081 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 D24 mock treatment -1.233 -1.1 -1.46 -1.081 -0.993 -0.96 -0.875 -0.866398174157303 -0.353225420031206 -1.6045 -0.8979 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E01 compound treatment 0.053 0.191 0.25 2.0 2.09 1.37 0.185 0.193601825842697 0.0789303212909113 0.9853 0.7046 3178907 Maybridge4_004619 FC(F)(F)c1cccn(CCC(=O)Sc2ccccc2)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E02 compound treatment 0.067 0.205 0.27 3.643 3.73 1.62 -0.077 -0.0683981741573033 -0.0278855317528573 1.0773 0.6555 1539590 Maybridge4_004620 Oc1ccc2c(CSc3ccccn3)cc(=O)oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E03 compound treatment 0.25 0.388 0.52 0.333 0.421 0.41 0.333 0.341601825842697 0.139269047437773 0.6149 0.9125 3178908 Maybridge4_004621 NC(=S)c1ccc(nc1)N2CCC(CC2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E04 compound treatment 0.125 0.263 0.35 1.0 1.09 1.05 0.0 0.00860182584269665 0.00350691360733426 0.8129 0.7321 3178909 Maybridge4_004622 Cc1cccc(Cl)c1OC(=O)c2cc(nn2C)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E05 compound treatment 0.111 0.249 0.33 -0.091 -0.00317 0.0 -0.5 -0.491398174157303 -0.200340134186117 0.0745 0.1919 3065784 Maybridge4_004623 OC(=O)CCn1cc(ccc1=O)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E06 compound treatment -0.125 0.0127 0.02 -0.3 -0.212 -0.21 0.0 0.00860182584269665 0.00350691360733426 -0.1068 -0.518 1605604 Maybridge4_004624 Cc1cc(C(=O)Sc2ccccc2)n(Cc3ccc(C)cc3)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E07 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.3 -0.291398174157303 -0.118801315068737 0.0011 0.0074 3065785 Maybridge4_004625 FC(F)(F)c1cccn(Cc2ccccc2)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E08 compound treatment 0.909 1.05 1.4 -0.091 -0.00317 0.0 -0.083 -0.0743981741573033 -0.0303316963263787 0.7885 0.5634 3178983 Maybridge4_004626 O=c1[nH]nc(SCc2ccccc2)n1c3ccc(OCc4ccccc4)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E09 compound treatment 0.375 0.513 0.69 2.7 2.79 1.5 3.125 3.1336018258427 0.64105640210064 1.6329 0.9221 3065786 Maybridge4_004627 Cn1c(S)nnc1Cn2cc(ccc2=O)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E10 compound treatment 0.667 0.805 1.08 -0.25 -0.162 -0.16 0.286 0.294601825842697 0.120107424945189 0.5997 0.5484 3178984 Maybridge4_004628 CC(=O)N/C(=C/c1ccc(Cl)c(Cl)c1)/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E11 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.1911 0.9013 3065787 Maybridge4_004629 Cn1c(SCc2ccc(cc2)C(F)(F)F)nnc1c3ccc(OCC(F)(F)F)nc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E12 compound treatment -0.143 -0.00531 -0.01 0.167 0.255 0.25 0.0 0.00860182584269665 0.00350691360733426 0.1404 0.5687 3178985 Maybridge4_004630 Clc1ccc(cc1)c2nnc(SCC3CC3)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E13 compound treatment 0.188 0.326 0.44 4.091 4.18 1.66 6.644 6.6526018258427 0.757677615426256 1.6488 0.8778 3178986 Maybridge4_004631 Cc1ccccc1NC(=O)c2cccc(Cn3cc(ccc3=O)C(F)(F)F)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E14 compound treatment -0.429 -0.291 -0.39 -0.13 -0.0422 -0.04 0.313 0.321601825842697 0.131115165526035 -0.1727 -0.4182 1516971 Maybridge4_004632 Cc1ccc(cc1)C(=O)CSc2nnc(o2)c3cc(nn3Cc4cccc(C)c4)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E15 compound treatment 0.455 0.593 0.79 0.545 0.633 0.61 0.375 0.383601825842697 0.156392199452423 0.9015 0.8893 3178987 Maybridge4_004633 NNC(=N)c1ccc(cn1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E16 compound treatment 0.143 0.281 0.38 1.222 1.31 1.15 0.0 0.00860182584269665 0.00350691360733426 0.8806 0.73 3065788 Maybridge4_004634 CC(C)N(CCC#N)CN1C(=O)c2ccccc2C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E17 compound treatment -0.111 0.0267 0.04 -0.083 0.00483 0.0 0.182 0.190601825842697 0.0777072390041506 0.0682 0.796 3065812 Maybridge4_004635 CC(C)c1ccc(NC(=O)CSC2=NNC(S2)c3ccccn3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E18 compound treatment 0.25 0.388 0.52 0.111 0.199 0.19 -0.25 -0.241398174157303 -0.0984166102893915 0.3535 0.6296 3065813 Maybridge4_004636 Clc1ccc(N/C(=N\C#N)/Oc2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E19 compound treatment 0.222 0.36 0.48 0.818 0.906 0.88 0.333 0.341601825842697 0.139269047437773 0.8644 0.8559 1232015 Maybridge4_004637 Sc1nc2CCCCc2c(c3cccs3)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E20 compound treatment -0.2 -0.0623 -0.08 0.1 0.188 0.18 0.0 0.00860182584269665 0.00350691360733426 0.0589 0.2946 3065814 Maybridge4_004638 CC(Sc1ccc(C)cc1)C(=O)c2ccc(C)c(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E21 compound treatment 0.875 1.01 1.35 0.091 0.179 0.17 0.2 0.208601825842697 0.0850457327247149 0.9306 0.6806 3065815 Maybridge4_004639 CCOC(=O)c1nc(C)nc(Sc2nnc([nH]2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E22 mock treatment -0.24 -0.102 -0.14 0.091 0.179 0.17 0.111 0.119601825842697 0.0487609582174805 0.0492 0.2176 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E23 mock treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0139 -0.0987 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 E24 mock treatment -0.4 -0.262 -0.35 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 -0.2313 -0.652 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F01 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.056 0.0646018258426967 0.0263377829602008 0.0741 0.8176 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F02 mock treatment 0.143 0.281 0.38 -0.1 -0.0122 -0.01 0.111 0.119601825842697 0.0487609582174805 0.238 0.6287 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F03 mock treatment -0.091 0.0467 0.06 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.061 0.538 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F04 mock treatment 0.571 0.709 0.95 0.0 0.0878 0.09 0.2 0.208601825842697 0.0850457327247149 0.6452 0.6756 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F05 mock treatment -0.125 0.0127 0.02 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 0.01 0.5712 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F06 mock treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 -0.091 -0.0823981741573033 -0.0335932490910739 -0.119 -0.7656 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F07 mock treatment -0.375 -0.237 -0.32 0.0 0.0878 0.09 0.625 0.633601825842697 0.258315723349149 0.0151 0.0361 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F08 mock treatment 0.222 0.36 0.48 0.1 0.188 0.18 -0.125 -0.116398174157303 -0.0474548483410286 0.3552 0.6881 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F09 mock treatment -0.14 -0.00231 0.0 0.2 0.288 0.28 -0.25 -0.241398174157303 -0.0984166102893915 0.1023 0.3461 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F10 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.375 -0.366398174157303 -0.149378372237754 -8.0E-4 -0.0032 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F11 mock treatment -0.4 -0.262 -0.35 -0.222 -0.134 -0.13 -0.222 -0.213398174157303 -0.0870011756129582 -0.3277 -0.8535 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F12 mock treatment 0.222 0.36 0.48 0.125 0.213 0.21 -0.3 -0.291398174157303 -0.118801315068737 0.328 0.6114 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F13 mock treatment 0.25 0.388 0.52 -0.111 -0.0232 -0.02 -0.357 -0.348398174157303 -0.14203987851719 0.2043 0.3798 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F14 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F15 mock treatment 1.167 1.3 1.61 0.125 0.213 0.21 -0.222 -0.213398174157303 -0.0870011756129582 1.0012 0.6141 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F16 mock treatment 0.0 0.138 0.18 -0.368 -0.28 -0.27 -0.1 -0.0913981741573034 -0.037262495951356 -0.0719 -0.2178 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F17 mock treatment -0.125 0.0127 0.02 0.125 0.213 0.21 0.2 0.208601825842697 0.0850457327247149 0.1779 0.7956 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F18 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F19 mock treatment -0.364 -0.226 -0.3 -0.111 -0.0232 -0.02 0.111 0.119601825842697 0.0487609582174805 -0.1595 -0.519 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F20 mock treatment 0.0 0.138 0.18 0.091 0.179 0.17 -0.125 -0.116398174157303 -0.0474548483410286 0.1788 0.6955 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F21 mock treatment -0.3 -0.162 -0.22 -0.026 0.0618 0.06 -0.125 -0.116398174157303 -0.0474548483410286 -0.1181 -0.5134 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F22 mock treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0717 0.7771 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F23 mock treatment -0.4 -0.262 -0.35 0.25 0.338 0.33 -0.308 -0.299398174157303 -0.122062867833432 -0.0841 -0.1699 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 F24 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.375 -0.366398174157303 -0.149378372237754 -8.0E-4 -0.0032 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G01 compound treatment 0.143 0.281 0.38 1.375 1.46 1.2 0.125 0.133601825842697 0.0544686755556971 0.9418 0.7475 3065816 Maybridge4_004640 Cc1nc(N)nc(CSc2ccccc2)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G02 compound treatment 1.571 1.71 1.8 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 1.1472 0.6368 3065817 Maybridge4_004641 Oc1ccc2c(CSc3nnc([nH]3)c4cccs4)cc(=O)oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G03 compound treatment 1.0 1.14 1.52 -0.4 -0.312 -0.3 0.125 0.133601825842697 0.0544686755556971 0.735 0.4737 1387671 Maybridge4_004642 CN(CCOC(=O)Nc1cccc(Cl)c1)c2ccc(C#N)cn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G04 compound treatment 0.857 0.995 1.33 1.2 1.29 1.14 1.667 1.6756018258427 0.518847505010571 1.7243 0.9446 1420583 Maybridge4_004643 Clc1ccc(CSc2n[nH]c(=O)n2C3CC4CC3C=C4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G05 compound treatment 0.143 0.281 0.38 0.034 0.122 0.12 0.111 0.119601825842697 0.0487609582174805 0.3129 0.7895 3178988 Maybridge4_004644 COC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)C)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G06 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.222 -0.213398174157303 -0.0870011756129582 0.0431 0.2104 3065818 Maybridge4_004645 Cc1cc(nn1Cc2ccc(C)cc2)C(=O)Sc3cccc(Cl)c3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G07 compound treatment 1.714 1.85 1.85 0.1 0.188 0.18 0.111 0.119601825842697 0.0487609582174805 1.2007 0.646 3178989 Maybridge4_004646 FC(F)(F)c1cccn(CC(=O)c2ccc(Cl)cc2)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G08 compound treatment -0.125 0.0127 0.02 0.867 0.955 0.92 0.2 0.208601825842697 0.0850457327247149 0.5927 0.6382 1219573 Maybridge4_004647 CC(C)(C)c1cc(NC(=O)CSc2n[nH]c(=O)n2c3ccc4OCCOc4c3)cc(c1)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G09 compound treatment -0.222 -0.0843 -0.11 0.111 0.199 0.19 -0.125 -0.116398174157303 -0.0474548483410286 0.0187 0.0819 3065819 Maybridge4_004648 CCOC(=O)c1cnc(nc1Sc2nnc([nH]2)c3cccs3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G10 compound treatment -0.308 -0.17 -0.23 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 -0.1921 -0.7616 1396971 Maybridge4_004649 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c2nnc(S)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G11 compound treatment 2.5 2.64 2.07 0.0 0.0878 0.09 0.429 0.437601825842697 0.178407680614116 1.3461 0.648 3065820 Maybridge4_004650 CCOC(=O)c1cc(C#N)c(Sc2ccccc2NC(=O)c3ccccc3)nc1C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G12 compound treatment 3.167 3.3 2.2 -0.1 -0.0122 -0.01 2.278 2.2866018258427 0.58188204069283 1.5967 0.703 1227698 Maybridge4_004651 Cc1cccc(Cn2nc(cc2C(=O)Nc3cccnc3)C(C)(C)C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G13 compound treatment 0.5 0.638 0.85 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.6053 0.6927 3065822 Maybridge4_004652 FC(F)(F)c1ccc(=O)n(Cc2cccc(c2)C(=O)Sc3ccccc3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G14 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 -0.0617 -0.3474 3178991 Maybridge4_004653 CCOC(=O)C1CCN(CC1)c2nc(c(cc2C#N)C(=O)OCC)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G15 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.182 -0.173398174157303 -0.0706934117894821 0.0447 0.2229 1653461 Maybridge4_004654 CC(=O)N1CCN(CC1)c2nc3ccc(Cl)cc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G16 compound treatment 2.25 2.39 2.01 2.444 2.53 1.46 2.077 2.0856018258427 0.563635515548858 2.328 0.9143 3178992 Maybridge4_004655 CC(C)N(CCC#N)C(=S)Nc1c(C)cccc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G17 compound treatment 3.375 3.51 2.23 3.154 3.24 1.56 4.778 4.7866018258427 0.711145454906936 2.6004 0.9241 3065823 Maybridge4_004656 COC(=N)NC(=S)Nc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G18 compound treatment 1.714 1.85 1.85 0.273 0.361 0.35 0.5 0.508601825842697 0.207353961400786 1.3889 0.7337 1122990 Maybridge4_004657 CC(C)NC(=O)Nc1nc(Nc2ccc(Cl)cc2)n[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G19 compound treatment -0.333 -0.195 -0.26 -0.182 -0.0942 -0.09 -0.111 -0.102398174157303 -0.041747131002812 -0.2275 -0.8134 3178993 Maybridge4_004658 N1N=C(NC1c2cccnc2)c3cnccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G20 compound treatment 1.111 1.25 1.58 0.294 0.382 0.37 0.138 0.146601825842697 0.0597686987983269 1.163 0.7141 1235857 Maybridge4_004659 Cc1c(C#N)c(=N)n(nc1C(=O)Nc2ccccc2)c3ccc(cc3)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G21 compound treatment -0.1 0.0377 0.05 -0.083 0.00483 0.0 -0.111 -0.102398174157303 -0.041747131002812 0.0077 0.1172 3178994 Maybridge4_004660 CCOC(=O)c1sc2nc(c(cc2c1NC(=O)C)C(=O)OCC)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G22 mock treatment -0.214 -0.0763 -0.1 -0.083 0.00483 0.0 -0.111 -0.102398174157303 -0.041747131002812 -0.0803 -0.7278 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G23 mock treatment -0.667 -0.529 -0.71 -0.125 -0.0372 -0.04 -0.444 -0.435398174157303 -0.177509264833251 -0.5318 -0.7281 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 G24 mock treatment -0.462 -0.324 -0.43 0.182 0.27 0.26 -0.71 -0.701398174157303 -0.285955894259367 -0.2645 -0.455 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H01 mock treatment -0.154 -0.0163 -0.02 -0.111 -0.0232 -0.02 -0.1 -0.0913981741573034 -0.037262495951356 -0.0471 -0.9671 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H02 mock treatment -0.222 -0.0843 -0.11 -0.25 -0.162 -0.16 -0.2 -0.191398174157303 -0.0780319055100464 -0.2008 -0.9632 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H03 mock treatment -0.25 -0.112 -0.15 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.0444 0.1649 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H04 mock treatment 0.222 0.36 0.48 -0.167 -0.0792 -0.08 -0.091 -0.0823981741573033 -0.0335932490910739 0.2139 0.4384 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H05 mock treatment -0.111 0.0267 0.04 -0.308 -0.22 -0.21 0.0 0.00860182584269665 0.00350691360733426 -0.1005 -0.4647 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H06 mock treatment 0.1 0.238 0.32 -0.083 0.00483 0.0 -0.25 -0.241398174157303 -0.0984166102893915 0.1293 0.3888 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H07 mock treatment -0.091 0.0467 0.06 -0.308 -0.22 -0.21 -0.049 -0.0403981741573034 -0.016470097076424 -0.0966 -0.4335 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H08 mock treatment -0.143 -0.00531 -0.01 -0.5 -0.412 -0.4 -0.118 -0.109398174157303 -0.0446009896719203 -0.2603 -0.648 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H09 mock treatment -0.222 -0.0843 -0.11 -0.437 -0.349 -0.34 -0.083 -0.0743981741573033 -0.0303316963263787 -0.2778 -0.7766 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H10 mock treatment -0.8 -0.662 -0.89 -0.462 -0.374 -0.36 -0.533 -0.524398174157303 -0.213794039340485 -0.8438 -0.8608 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H11 mock treatment -0.437 -0.299 -0.4 -0.308 -0.22 -0.21 -0.267 -0.258398174157303 -0.105347409914369 -0.4149 -0.8914 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H12 mock treatment -0.778 -0.64 -0.86 -0.579 -0.491 -0.48 -0.6 -0.591398174157303 -0.241109543744808 -0.908 -0.9004 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H13 mock treatment -0.375 -0.237 -0.32 -0.316 -0.228 -0.22 -0.182 -0.173398174157303 -0.0706934117894821 -0.3515 -0.8945 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H14 mock treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0802 0.811 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H15 mock treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 -0.111 -0.102398174157303 -0.041747131002812 -0.105 -0.6425 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H16 mock treatment -0.222 -0.0843 -0.11 0.083 0.171 0.17 -0.417 -0.408398174157303 -0.166501524252404 -0.0657 -0.2523 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H17 mock treatment -0.455 -0.317 -0.42 -0.333 -0.245 -0.24 -0.294 -0.285398174157303 -0.116355150495215 -0.4491 -0.8986 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H18 mock treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 -0.214 -0.205398174157303 -0.083739622848263 -0.15 -0.5225 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H19 mock treatment -0.182 -0.0443 -0.06 -0.364 -0.276 -0.27 -0.2 -0.191398174157303 -0.0780319055100464 -0.2336 -0.8204 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H20 mock treatment -0.125 0.0127 0.02 -0.417 -0.329 -0.32 -0.2 -0.191398174157303 -0.0780319055100464 -0.2193 -0.6673 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H21 mock treatment -0.4 -0.262 -0.35 0.0 0.0878 0.09 -0.077 -0.0683981741573033 -0.0278855317528573 -0.1694 -0.4682 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H22 mock treatment -1.045 -0.907 -1.21 -0.5 -0.412 -0.4 -0.6 -0.591398174157303 -0.241109543744808 -1.0699 -0.8234 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H23 mock treatment -0.385 -0.247 -0.33 -0.375 -0.287 -0.28 0.0 0.00860182584269665 0.00350691360733426 -0.3494 -0.8088 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 H24 mock treatment -1.05 -0.912 -1.22 -0.217 -0.129 -0.13 -0.812 -0.803398174157303 -0.327540692009231 -0.9654 -0.7608 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I01 compound treatment -0.118 0.0197 0.03 2.051 2.14 1.38 -0.299 -0.290398174157303 -0.11839362097315 0.7459 0.5369 3178995 Maybridge4_004661 FC(F)(F)COc1ccc(cn1)C(=O)NC(=O)NN2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I02 compound treatment 0.0 0.138 0.18 4.333 4.42 1.68 0.5 0.508601825842697 0.207353961400786 1.1978 0.7021 3065824 Maybridge4_004662 Oc1nnc(SCc2cc(=O)oc3cc(O)ccc23)n1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I03 compound treatment -0.583 -0.445 -0.6 -0.182 -0.0942 -0.09 -0.333 -0.324398174157303 -0.132255220223104 -0.4727 -0.7666 3178996 Maybridge4_004663 Cc1noc(COc2ccccc2)c1C(=O)Sc3ccc(C)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I04 compound treatment 0.25 0.388 0.52 0.5 0.588 0.57 0.0 0.00860182584269665 0.00350691360733426 0.6299 0.8182 3065825 Maybridge4_004664 Cc1c(C#N)c(Sc2ccccc2Cl)nc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I05 compound treatment 0.125 0.263 0.35 0.4 0.488 0.47 0.25 0.258601825842697 0.10543043750406 0.5363 0.8969 3178997 Maybridge4_004665 COC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)Nc3ccc(Cl)cc3)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I06 compound treatment 0.125 0.263 0.35 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.198 0.5634 1622413 Maybridge4_004666 COc1ccc(SC(=O)c2cc(C)n(Cc3c(Cl)cccc3Cl)n2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I07 compound treatment 0.222 0.36 0.48 2.5 2.59 1.47 0.2 0.208601825842697 0.0850457327247149 1.1752 0.7589 3178998 Maybridge4_004667 FC(F)(F)c1ccc(=O)n(CC(=O)c2ccc(C#N)cc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I08 compound treatment -0.364 -0.226 -0.3 -0.4 -0.312 -0.3 -0.333 -0.324398174157303 -0.132255220223104 -0.4255 -0.9506 3065827 Maybridge4_004668 CSc1n[nH]c(=O)n1c2ccc3OCCOc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I09 compound treatment 0.429 0.567 0.76 0.6 0.688 0.67 0.3 0.308601825842697 0.125815142283405 0.8945 0.88 3065847 Maybridge4_004669 CCOC(=O)c1cc(C#N)c(Sc2n[nH]c(=O)n2Cc3ccc(cc3)C(F)(F)F)nc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I10 compound treatment -0.111 0.0267 0.04 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.068 -0.4224 3065848 Maybridge4_004670 CC(C)(C)NC(=O)[C@H]1C[C@H]2CCCC[C@H]2CN1C(=O)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I11 compound treatment -0.25 -0.112 -0.15 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.1054 -0.6827 3065849 Maybridge4_004671 FC(F)(F)c1ccc(nc1)C(=N)NC(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I12 compound treatment 3.625 3.76 2.26 0.429 0.517 0.5 0.143 0.151601825842697 0.0618071692762614 1.6318 0.7035 1418931 Maybridge4_004672 Cc1cc(C)c(Cn2nc(cc2C(=O)NN3CCOCC3)C(C)(C)C)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I13 compound treatment -0.133 0.00469 0.01 1.191 1.28 1.13 3.333 3.3416018258427 0.652419803195675 1.0354 0.7911 3065850 Maybridge4_004673 FC(F)(F)c1ccc(=O)n(Cc2cccc(c2)C(=O)NC(=N)c3ccc(Cl)cc3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I14 compound treatment 0.125 0.263 0.35 0.889 0.977 0.95 0.846 0.854601825842697 0.348416118473854 0.95 0.89 1208016 Maybridge4_004674 COC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I15 compound treatment 0.0 0.138 0.18 -0.154 -0.0662 -0.06 0.125 0.133601825842697 0.0544686755556971 0.1007 0.4977 1224162 Maybridge4_004675 CC(C)(C)C(=O)N1CCN(CC1)c2nc3ccc(Cl)cc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I16 compound treatment 0.571 0.709 0.95 2.375 2.46 1.45 1.286 1.2946018258427 0.464383901072746 1.651 0.9216 3065852 Maybridge4_004676 CCN(C(=S)Nc1ccc(C)cc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I17 compound treatment 0.125 0.263 0.35 -0.364 -0.276 -0.27 0.0 0.00860182584269665 0.00350691360733426 0.0504 0.1141 3178999 Maybridge4_004677 Clc1ccc(cc1)c2nnc(Sc3nc(ns3)c4cccs4)[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I18 compound treatment 0.375 0.513 0.69 -0.261 -0.173 -0.17 0.778 0.786601825842697 0.320692919973945 0.484 0.6245 3065853 Maybridge4_004678 CCCNC(=O)Nc1nc(Nc2ccc(Cl)cc2)n[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I19 compound treatment 0.222 0.36 0.48 1.111 1.2 1.1 2.111 2.1196018258427 0.566870198119788 1.2412 0.9337 3179000 Maybridge4_004679 FC(F)(F)c1ccncc1C(=O)NC(=N)c2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I20 compound treatment 0.273 0.411 0.55 -0.5 -0.412 -0.4 0.0 0.00860182584269665 0.00350691360733426 0.0886 0.1305 3179001 Maybridge4_004680 CC(Sc1ccc(C)cc1)C(=O)Nc2ccc(cc2)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I21 compound treatment 2.857 2.99 2.14 2.182 2.27 1.41 1.917 1.9256018258427 0.547508172266881 2.3669 0.9027 3065854 Maybridge4_004681 Sc1nnc(s1)c2cnccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I22 mock treatment 0.0 0.138 0.18 0.3 0.388 0.38 0.0 0.00860182584269665 0.00350691360733426 0.3251 0.7773 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I23 mock treatment 0.0 0.138 0.18 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.2972 0.7916 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 I24 mock treatment -0.667 -0.529 -0.71 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 -0.4373 -0.6163 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J01 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.357 -0.348398174157303 -0.14203987851719 0.0734 0.2963 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J02 mock treatment -0.125 0.0127 0.02 -0.364 -0.276 -0.27 -0.1 -0.0913981741573034 -0.037262495951356 -0.1661 -0.614 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J03 mock treatment -0.2 -0.0623 -0.08 -0.222 -0.134 -0.13 -0.222 -0.213398174157303 -0.0870011756129582 -0.1733 -0.9784 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J04 mock treatment 0.125 0.263 0.35 -0.071 0.0168 0.02 -0.182 -0.173398174157303 -0.0706934117894821 0.1713 0.4778 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J05 mock treatment 0.0 0.138 0.18 0.222 0.31 0.3 0.0 0.00860182584269665 0.00350691360733426 0.2815 0.7997 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J06 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.086 -0.0773981741573033 -0.0315547786131394 0.0673 0.3537 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J07 mock treatment -0.111 0.0267 0.04 -0.364 -0.276 -0.27 0.111 0.119601825842697 0.0487609582174805 -0.1056 -0.3853 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J08 mock treatment -0.333 -0.195 -0.26 -0.231 -0.143 -0.14 -0.333 -0.324398174157303 -0.132255220223104 -0.3071 -0.9484 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J09 mock treatment -0.167 -0.0293 -0.04 -0.1 -0.0122 -0.01 0.111 0.119601825842697 0.0487609582174805 -0.0013 -0.02 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J10 mock treatment -0.111 0.0267 0.04 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 -0.0198 -0.3112 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J11 mock treatment -0.2 -0.0623 -0.08 -0.444 -0.356 -0.34 -0.222 -0.213398174157303 -0.0870011756129582 -0.2974 -0.8142 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J12 mock treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.0979 0.938 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J13 mock treatment -0.125 0.0127 0.02 -0.2 -0.112 -0.11 -0.333 -0.324398174157303 -0.132255220223104 -0.1293 -0.7517 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J14 mock treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 0.0333 0.1477 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J15 mock treatment -0.333 -0.195 -0.26 0.1 0.188 0.18 -0.111 -0.102398174157303 -0.041747131002812 -0.0698 -0.2176 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J16 mock treatment -0.222 -0.0843 -0.11 0.013 0.101 0.1 -0.273 -0.264398174157303 -0.10779357448789 -0.0709 -0.3855 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J17 mock treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 -0.012 -0.0674 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J18 mock treatment -0.071 0.0667 0.09 0.0 0.0878 0.09 -0.375 -0.366398174157303 -0.149378372237754 0.0143 0.074 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J19 mock treatment -0.222 -0.0843 -0.11 -0.357 -0.269 -0.26 -0.2 -0.191398174157303 -0.0780319055100464 -0.2606 -0.8849 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J20 mock treatment -0.364 -0.226 -0.3 0.769 0.857 0.83 0.0 0.00860182584269665 0.00350691360733426 0.3064 0.3469 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J21 mock treatment -0.583 -0.445 -0.6 -0.222 -0.134 -0.13 -0.333 -0.324398174157303 -0.132255220223104 -0.495 -0.794 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J22 mock treatment -0.25 -0.112 -0.15 -0.375 -0.287 -0.28 -0.375 -0.366398174157303 -0.149378372237754 -0.3335 -0.954 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J23 mock treatment -0.111 0.0267 0.04 0.125 0.213 0.21 -0.222 -0.213398174157303 -0.0870011756129582 0.0893 0.3944 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 J24 mock treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.222 -0.213398174157303 -0.0870011756129582 0.175 0.6042 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K01 compound treatment 0.714 0.852 1.14 1.571 1.66 1.26 0.625 0.633601825842697 0.258315723349149 1.5358 0.8929 3065855 Maybridge4_004682 Oc1c/c(=N\c2ccc(Cl)cc2)/nc(COc3ccccc3)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K02 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.0052 -0.0429 3179002 Maybridge4_004683 Cc1cc(nn1C(C)(C)C)C(=O)Sc2cccc(c2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K03 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.1979 0.5249 3179003 Maybridge4_004684 Cc1noc(COc2ccccc2)c1C(=O)Sc3ccc(F)cc3F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K04 compound treatment -0.143 -0.00531 -0.01 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.0927 -0.5898 3065857 Maybridge4_004685 Cc1c(C#N)c(Sc2cccc(c2)C(F)(F)F)nc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K05 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.0087 0.0705 3179004 Maybridge4_004686 CSc1nc(CSc2ccc(Cl)cc2)nc(C3CC3)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K06 compound treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 0.125 0.133601825842697 0.0544686755556971 -0.0682 -0.4228 3065858 Maybridge4_004687 Cc1cc(nn1Cc2c(Cl)cccc2Cl)C(=O)SCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K07 compound treatment -0.111 0.0267 0.04 -0.4 -0.312 -0.3 -0.3 -0.291398174157303 -0.118801315068737 -0.2225 -0.681 3179005 Maybridge4_004688 CCOC(=O)c1cc(C#N)c(Oc2ccc(C)cc2)nc1C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K08 compound treatment -0.25 -0.112 -0.15 -0.417 -0.329 -0.32 -0.222 -0.213398174157303 -0.0870011756129582 -0.3209 -0.8843 3065859 Maybridge4_004689 CC(C)OC(=O)Nc1cc(Cl)cc(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K09 compound treatment 2.333 2.47 2.03 1.9 1.99 1.35 0.125 0.133601825842697 0.0544686755556971 1.9823 0.8132 3179006 Maybridge4_004690 FC(F)(F)C1CCN(CC1)c2ncccc2NC(=S)Nc3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K10 compound treatment 1.0 1.14 1.52 1.727 1.81 1.31 -0.125 -0.116398174157303 -0.0474548483410286 1.6051 0.8003 1235731 Maybridge4_004691 S=C(NC1CCCC1)N2CCCN(CC2)c3ccc(C#N)cn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K11 compound treatment -0.727 -0.589 -0.79 -0.25 -0.162 -0.16 -0.375 -0.366398174157303 -0.149378372237754 -0.6317 -0.7732 3179007 Maybridge4_004692 FC(F)(F)c1ccc(nc1)C(=N)NC(=O)c2cccc(c2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K12 compound treatment 0.0 0.138 0.18 -0.074 0.0138 0.01 0.061 0.0696018258426967 0.0283762534381354 0.1304 0.6983 1285775 Maybridge4_004693 Cc1onc(c1c2csc(CCn3c(=O)oc4ccccc34)n2)c5c(Cl)cccc5Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K13 compound treatment 0.125 0.263 0.35 -0.1 -0.0122 -0.01 -0.222 -0.213398174157303 -0.0870011756129582 0.1457 0.4025 3065861 Maybridge4_004694 NNC(=O)c1cccc(n1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K14 compound treatment 0.167 0.305 0.41 0.125 0.213 0.21 0.375 0.383601825842697 0.156392199452423 0.4444 0.9211 3179092 Maybridge4_004695 CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN3CCOCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K15 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 -0.222 -0.213398174157303 -0.0870011756129582 0.1672 0.5967 3065862 Maybridge4_004696 FC(F)(F)c1ccc(nc1)c2nnc(S)s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K16 compound treatment 2.5 2.64 2.07 3.909 4.0 1.65 3.125 3.1336018258427 0.64105640210064 2.5145 0.9245 3065863 Maybridge4_004697 CC(C)N(CCC#N)C(=S)Nc1ccc(Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K17 compound treatment 0.143 0.281 0.38 0.545 0.633 0.61 0.4 0.408601825842697 0.166584551842096 0.6666 0.9038 3179093 Maybridge4_004698 CC(C)C(=N)NC(=S)Nc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K18 compound treatment -0.364 -0.226 -0.3 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.2927 -0.8506 1330597 Maybridge4_004699 CS(=O)(=O)c1ccc(cc1)C(=O)Nc2ccccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K19 compound treatment -0.111 0.0267 0.04 -0.2 -0.112 -0.11 -0.222 -0.213398174157303 -0.0870011756129582 -0.0923 -0.6428 3179094 Maybridge4_004700 N=C(NC(=O)N1CCOCC1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K20 compound treatment 0.125 0.263 0.35 -0.6 -0.512 -0.5 -0.1 -0.0913981741573034 -0.037262495951356 -0.1051 -0.1726 3065864 Maybridge4_004701 CN(C)/C=N/c1ncc(Br)cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K21 compound treatment -0.3 -0.162 -0.22 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 -0.125 -0.576 3179095 Maybridge4_004702 CC(C)(C)C(=O)CSc1nnc(s1)c2cnccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K22 mock treatment -0.154 -0.0163 -0.02 0.083 0.171 0.17 0.0 0.00860182584269665 0.00350691360733426 0.0849 0.509 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K23 mock treatment -0.333 -0.195 -0.26 -0.3 -0.212 -0.21 -0.182 -0.173398174157303 -0.0706934117894821 -0.3102 -0.9132 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 K24 mock treatment -0.154 -0.0163 -0.02 0.111 0.199 0.19 -0.085 -0.0763981741573034 -0.0311470845175525 0.0806 0.4106 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L01 mock treatment 0.25 0.388 0.52 -0.167 -0.0792 -0.08 -0.3 -0.291398174157303 -0.118801315068737 0.1864 0.3469 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L02 mock treatment 0.3 0.438 0.59 -0.125 -0.0372 -0.04 0.167 0.175601825842697 0.0715918275703471 0.3584 0.6068 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L03 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.1835 0.88 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L04 mock treatment -0.222 -0.0843 -0.11 0.1 0.188 0.18 -0.105 -0.0963981741573033 -0.0393009664292906 0.0172 0.0793 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L05 mock treatment -0.048 0.0897 0.12 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.0867 0.5526 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L06 mock treatment -0.1 0.0377 0.05 -0.25 -0.162 -0.16 -0.364 -0.355398174157303 -0.144893737186298 -0.1452 -0.6616 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L07 mock treatment -0.1 0.0377 0.05 -0.2 -0.112 -0.11 0.2 0.208601825842697 0.0850457327247149 0.0155 0.1054 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L08 mock treatment -0.143 -0.00531 -0.01 0.091 0.179 0.17 -0.222 -0.213398174157303 -0.0870011756129582 0.0456 0.2354 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L09 mock treatment 0.176 0.314 0.42 0.214 0.302 0.29 0.077 0.0856018258426967 0.0348993589675258 0.431 0.8412 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L10 mock treatment -0.944 -0.806 -1.08 -0.579 -0.491 -0.48 -0.222 -0.213398174157303 -0.0870011756129582 -0.9471 -0.8017 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L11 mock treatment -0.118 0.0197 0.03 14.045 14.1 2.01 -0.187 -0.178398174157303 -0.0727318822674166 1.132 0.5636 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L12 mock treatment -0.773 -0.635 -0.85 -0.077 0.0108 0.01 -0.625 -0.616398174157303 -0.25130189613448 -0.6293 -0.7106 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L13 mock treatment 0.0 0.138 0.18 -0.083 0.00483 0.0 -0.077 -0.0683981741573033 -0.0278855317528573 0.0929 0.4987 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L14 mock treatment -0.222 -0.0843 -0.11 -0.25 -0.162 -0.16 0.3 0.308601825842697 0.125815142283405 -0.0831 -0.3603 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L15 mock treatment 0.0 0.138 0.18 0.167 0.255 0.25 0.111 0.119601825842697 0.0487609582174805 0.2769 0.8884 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L16 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.214 -0.205398174157303 -0.083739622848263 0.107 0.4879 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L17 mock treatment 0.0 0.138 0.18 -0.167 -0.0792 -0.08 -0.286 -0.277398174157303 -0.11309359773052 -0.0033 -0.0143 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L18 mock treatment 0.3 0.438 0.59 -0.385 -0.297 -0.29 -0.125 -0.116398174157303 -0.0474548483410286 0.1443 0.2207 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L19 mock treatment -0.091 0.0467 0.06 -0.545 -0.457 -0.44 -0.1 -0.0913981741573034 -0.037262495951356 -0.2411 -0.5374 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L20 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L21 mock treatment -0.294 -0.156 -0.21 -0.364 -0.276 -0.27 -0.071 -0.0623981741573033 -0.0254393671793359 -0.2897 -0.8513 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L22 mock treatment -0.412 -0.274 -0.37 -0.579 -0.491 -0.48 0.0 0.00860182584269665 0.00350691360733426 -0.4843 -0.8064 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L23 mock treatment -0.5 -0.362 -0.48 -0.375 -0.287 -0.28 -0.176 -0.167398174157303 -0.0682472472159607 -0.4796 -0.8524 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 L24 mock treatment -0.727 -0.589 -0.79 -0.023 0.0648 0.06 -0.889 -0.880398174157303 -0.358933137369423 -0.6258 -0.721 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M01 compound treatment 0.154 0.292 0.39 4.917 5.0 1.73 -0.059 -0.0503981741573033 -0.020547038032293 1.2101 0.6836 3065865 Maybridge4_004703 FC(F)(F)c1cccn(CCc2nc(cs2)c3ccccc3)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M02 compound treatment -0.222 -0.0843 -0.11 0.1 0.188 0.18 -0.077 -0.0683981741573033 -0.0278855317528573 0.0238 0.1105 3179096 Maybridge4_004704 Cc1cc(nn1C(C)(C)C)C(=O)Sc2cccc(Br)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M03 compound treatment -0.381 -0.243 -0.33 0.0 0.0878 0.09 -0.333 -0.324398174157303 -0.132255220223104 -0.215 -0.5952 3179097 Maybridge4_004705 CN(CCOC(=O)c1ccc(Cl)cc1)c2ncc(cc2Cl)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M04 compound treatment 0.429 0.567 0.76 0.7 0.788 0.76 0.125 0.133601825842697 0.0544686755556971 0.9092 0.8447 3065866 Maybridge4_004706 Cc1c(C#N)c(Sc2n[nH]c(=O)n2C3CCCCC3)nc4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M05 compound treatment 0.25 0.388 0.52 0.1 0.188 0.18 0.125 0.133601825842697 0.0544686755556971 0.4357 0.7893 3065894 Maybridge4_004707 CCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c3cccc(c3)C(F)(F)F)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M06 compound treatment -0.091 0.0467 0.06 -0.375 -0.287 -0.28 -0.067 -0.0583981741573034 -0.0238085907969882 -0.1382 -0.4834 3065895 Maybridge4_004708 OC(C(O)c1nc2cc(C#N)ccc2[nH]1)c3nc4cc(C#N)ccc4[nH]3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M07 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 -0.111 -0.102398174157303 -0.041747131002812 0.0754 0.3985 3065896 Maybridge4_004709 CCOC(=O)c1cc(C#N)c(Sc2nnc([nH]2)C(C)(C)C)nc1C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M08 compound treatment -0.3 -0.162 -0.22 -0.364 -0.276 -0.27 -0.444 -0.435398174157303 -0.177509264833251 -0.3821 -0.9864 3065897 Maybridge4_004710 NC(=S)Cc1ccc(Cl)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M09 compound treatment 0.75 0.888 1.19 1.667 1.75 1.29 1.0 1.0086018258427 0.411201009194237 1.6676 0.9261 3065898 Maybridge4_004711 FC(F)(F)C1CCN(CC1)c2ncccc2NC(=S)Nc3cccc(c3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M10 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.9628 0.6316 1643927 Maybridge4_004712 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c2nnc(S)n2CC3CCCO3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M11 compound treatment 0.571 0.709 0.95 -0.111 -0.0232 -0.02 0.286 0.294601825842697 0.120107424945189 0.6033 0.6316 3065900 Maybridge4_004713 FC(F)(F)c1ccc(=O)n(Cc2cccc(C#N)c2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M12 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.0774 0.404 1263587 Maybridge4_004714 COc1ccccc1OCc2nc(cs2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M13 compound treatment -0.071 0.0667 0.09 3.813 3.9 1.64 1.873 1.8816018258427 0.542790743861565 1.3101 0.7585 3179098 Maybridge4_004715 FC(F)(F)c1ccc(cc1)C(=N)NC(=O)CCn2c(=O)oc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M14 compound treatment 0.9 1.04 1.39 0.889 0.977 0.95 1.0 1.0086018258427 0.411201009194237 1.5844 0.9166 1136340 Maybridge4_004716 CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)CC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M15 compound treatment -0.333 -0.195 -0.26 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 -0.2014 -0.728 3179099 Maybridge4_004717 FC(F)(F)c1ccc(nc1)c2nnc(SCC=C)s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M16 compound treatment 0.25 0.388 0.52 0.7 0.788 0.76 0.286 0.294601825842697 0.120107424945189 0.809 0.8699 1122167 Maybridge4_004718 O=C(N1CCN(CCOc2ccccc2)CC1)c3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M17 compound treatment 0.375 0.513 0.69 0.4 0.488 0.47 0.0 0.00860182584269665 0.00350691360733426 0.6704 0.8054 3179100 Maybridge4_004719 FC(F)(F)COc1ccc(cn1)C(=O)NC(=N)c2ccc(cc2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M18 compound treatment 0.111 0.249 0.33 0.5 0.588 0.57 1.429 1.4376018258427 0.486645883289514 0.8015 0.9783 3065901 Maybridge4_004720 CNC(=O)Nc1nc2cccnc2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M19 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.2 -0.191398174157303 -0.0780319055100464 0.0483 0.2399 1030287 Maybridge4_004721 CSc1nc(O)cc(O)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M20 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.25 -0.241398174157303 -0.0984166102893915 -0.0133 -0.0564 3179101 Maybridge4_004722 Cc1nc(N/C=N/O)c(Br)cc1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M21 compound treatment 0.125 0.263 0.35 -0.2 -0.112 -0.11 -0.222 -0.213398174157303 -0.0870011756129582 0.0898 0.2377 3179102 Maybridge4_004723 Cc1nc(c(s1)C(=O)Sc2ccc(C)cc2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M22 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.128 0.6145 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M23 mock treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0139 -0.0987 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 M24 mock treatment -0.078 0.0597 0.08 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.0021 -0.0212 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N01 mock treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.273 -0.264398174157303 -0.10779357448789 0.0311 0.1449 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N02 mock treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 0.0692 0.3642 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N03 mock treatment -0.079 0.0587 0.08 -0.111 -0.0232 -0.02 0.111 0.119601825842697 0.0487609582174805 0.0605 0.6364 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N04 mock treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 -0.385 -0.376398174157303 -0.153455313193623 -0.1046 -0.5014 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N05 mock treatment -0.125 0.0127 0.02 -0.333 -0.245 -0.24 -0.3 -0.291398174157303 -0.118801315068737 -0.1959 -0.7363 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N06 mock treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.0878 -0.4544 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N07 mock treatment 0.0 0.138 0.18 -0.455 -0.367 -0.36 -0.091 -0.0823981741573033 -0.0335932490910739 -0.1184 -0.2947 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N08 mock treatment -0.222 -0.0843 -0.11 0.182 0.27 0.26 -0.111 -0.102398174157303 -0.041747131002812 0.0617 0.2145 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N09 mock treatment -0.167 -0.0293 -0.04 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 -0.0303 -0.2233 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N10 mock treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 0.0333 0.1477 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N11 mock treatment -0.444 -0.306 -0.41 1.125 1.21 1.11 -0.13 -0.121398174157303 -0.0494933188189631 0.3747 0.317 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N12 mock treatment -0.111 0.0267 0.04 -0.222 -0.134 -0.13 -0.222 -0.213398174157303 -0.0870011756129582 -0.1046 -0.6525 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N13 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.273 -0.264398174157303 -0.10779357448789 -0.0033 -0.0241 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N14 mock treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.2016 0.5425 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N15 mock treatment 0.0 0.138 0.18 -0.375 -0.287 -0.28 -0.111 -0.102398174157303 -0.041747131002812 -0.0784 -0.2332 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N16 mock treatment 0.0 0.138 0.18 -0.273 -0.185 -0.18 -0.294 -0.285398174157303 -0.116355150495215 -0.0644 -0.2284 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N17 mock treatment -0.125 0.0127 0.02 -0.375 -0.287 -0.28 -0.3 -0.291398174157303 -0.118801315068737 -0.2193 -0.7242 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N18 mock treatment 0.125 0.263 0.35 -0.111 -0.0232 -0.02 0.111 0.119601825842697 0.0487609582174805 0.2179 0.6135 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N19 mock treatment -0.125 0.0127 0.02 -0.231 -0.143 -0.14 -0.111 -0.102398174157303 -0.041747131002812 -0.0943 -0.6472 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N20 mock treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.026 -0.0173981741573033 -0.00709313287792522 0.0395 0.1846 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N21 mock treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 -0.0826 -0.4363 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N22 mock treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 -0.333 -0.324398174157303 -0.132255220223104 -0.1072 -0.3265 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N23 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.4 -0.391398174157303 -0.159570724627427 -0.0066 -0.027 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 N24 mock treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.222 0.230601825842697 0.0940150028276267 0.2795 0.9577 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O01 compound treatment 1.667 1.8 1.83 0.407 0.495 0.48 0.0 0.00860182584269665 0.00350691360733426 1.3365 0.7057 3065902 Maybridge4_004724 Cc1nn(c(N)c1C(=S)N)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O02 compound treatment 0.625 0.763 1.02 0.333 0.421 0.41 -0.111 -0.102398174157303 -0.041747131002812 0.7998 0.7279 1470895 Maybridge4_004725 CCOC(=O)c1cc(Sc2ccccc2NC(=O)c3ccccc3)cc(n1)C(=O)OCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O03 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 2.125 2.1336018258427 0.568183769700126 0.7728 0.8642 3065903 Maybridge4_004726 Cc1cc(no1)c2nnc(SCC(=O)c3ccccc3Cl)n2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O04 compound treatment -0.125 0.0127 0.02 0.111 0.199 0.19 0.1 0.108601825842697 0.0442763231660246 0.1465 0.7389 1417512 Maybridge4_004727 Cc1c(C#N)c(Sc2ccccc2NC(=O)c3ccccc3)nc4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O05 compound treatment -0.125 0.0127 0.02 -0.4 -0.312 -0.3 -0.222 -0.213398174157303 -0.0870011756129582 -0.2149 -0.6824 3065905 Maybridge4_004728 CC(C)(C)c1ccc(OCC(=N)NC(=O)c2ccc(OC(F)(F)F)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O06 compound treatment -0.4 -0.262 -0.35 -0.13 -0.0422 -0.04 1.111 1.1196018258427 0.433412246022565 0.0242 0.0433 1176898 Maybridge4_004729 OC(C(O)c1nc2cc(Cl)ccc2[nH]1)c3nc4cc(Cl)ccc4[nH]3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O07 compound treatment 3.0 3.14 2.17 1.571 1.66 1.26 1.5 1.5086018258427 0.496834224667043 2.2674 0.8867 3065906 Maybridge4_004730 Cc1nc(nc(Sc2nnc([nH]2)c3cccs3)c1C)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O08 compound treatment 2.75 2.89 2.12 4.0 4.09 1.65 0.2 0.208601825842697 0.0850457327247149 2.2286 0.8282 3179103 Maybridge4_004731 CC(=O)N/C(=C\c1ccc2ccccc2c1)/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O09 compound treatment 0.091 0.229 0.31 -0.083 0.00483 0.0 -0.125 -0.116398174157303 -0.0474548483410286 0.1518 0.4906 3179104 Maybridge4_004732 NC(=O)C1=CN(Cc2ccccc2)CCC1C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O10 compound treatment -0.071 0.0667 0.09 -0.588 -0.5 -0.48 -0.052 -0.0433981741573033 -0.0176931793631847 -0.2384 -0.4837 3065908 Maybridge4_004733 CC(C)(C)c1cc(c2nnc(o2)c3cccs3)n(Cc4ccc(F)cc4)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O11 compound treatment -0.308 -0.17 -0.23 -0.1 -0.0122 -0.01 -0.111 -0.102398174157303 -0.041747131002812 -0.1623 -0.7005 3179105 Maybridge4_004734 FC(F)(F)COc1cc(cc(OCC(F)(F)F)n1)c2nnc(S)n2Cc3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O12 compound treatment 1.0 1.14 1.52 1.778 1.87 1.32 11.25 11.2586018258427 0.818784819251722 2.1128 0.9719 3065960 Maybridge4_004735 Clc1ccc(Sc2c[nH]nc2c3ccc4OCCOc4c3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O13 compound treatment 0.375 0.513 0.69 3.231 3.32 1.57 1.0 1.0086018258427 0.411201009194237 1.5419 0.8734 1741446 Maybridge4_004736 CC(C)(C)NC(=O)N1CCN(CC1)c2ccc(C#N)cn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O14 compound treatment 1.0 1.14 1.52 1.0 1.09 1.05 0.111 0.119601825842697 0.0487609582174805 1.5143 0.8183 1571449 Maybridge4_004737 CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O15 compound treatment -0.143 -0.00531 -0.01 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.1222 -0.744 3065932 Maybridge4_004738 N/C(=N\O)/c1ccc(Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O16 compound treatment 2.222 2.36 2.0 1.364 1.45 1.2 0.091 0.0996018258426967 0.0406070763057424 1.8705 0.8018 1468379 Maybridge4_004739 CC(C)c1ccc(NC(=O)N2CCCN(CCOc3ccccc3)CC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O17 compound treatment 1.25 1.39 1.66 0.7 0.788 0.76 0.889 0.897601825842697 0.365946964584091 1.6084 0.8645 3065933 Maybridge4_004740 COc1ccc(OCC(=N)NC(=S)Nc2cccc(c2)C(F)(F)F)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O18 compound treatment 1.125 1.26 1.59 -0.567 -0.479 -0.46 -0.222 -0.213398174157303 -0.0870011756129582 0.6014 0.362 3065934 Maybridge4_004741 NC(=C(C#N)C#N)Nc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O19 compound treatment 1.727 1.86 1.85 1.846 1.93 1.34 1.4 1.4086018258427 0.482326928496085 2.1204 0.9079 3065935 Maybridge4_004742 Oc1nnc(SCC(=O)N2CCC(CC2)C(F)(F)F)n1c3cccc(c3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O20 compound treatment 0.222 0.36 0.48 -0.273 -0.185 -0.18 0.0 0.00860182584269665 0.00350691360733426 0.1761 0.3432 3065936 Maybridge4_004743 Cc1cc(Br)cnc1N/C=N/O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O21 compound treatment 0.0 0.138 0.18 0.2 0.288 0.28 -0.25 -0.241398174157303 -0.0984166102893915 0.2104 0.6041 3179106 Maybridge4_004744 Cc1nc(c(s1)C(=O)Sc2cccc(c2)C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O22 mock treatment 1.471 1.61 1.76 0.226 0.314 0.3 0.035 0.0436018258426967 0.0177762069528759 1.1998 0.673 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O23 mock treatment -0.643 -0.505 -0.68 0.0 0.0878 0.09 -0.3 -0.291398174157303 -0.118801315068737 -0.4095 -0.5925 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 O24 mock treatment -0.333 -0.195 -0.26 0.063 0.151 0.15 -0.286 -0.277398174157303 -0.11309359773052 -0.1317 -0.4118 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P01 mock treatment 0.222 0.36 0.48 -0.222 -0.134 -0.13 -0.273 -0.264398174157303 -0.10779357448789 0.1404 0.2754 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P02 mock treatment -0.1 0.0377 0.05 -0.125 -0.0372 -0.04 -0.182 -0.173398174157303 -0.0706934117894821 -0.0325 -0.3459 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P03 mock treatment 0.0 0.138 0.18 0.107 0.195 0.19 -0.111 -0.102398174157303 -0.041747131002812 0.1911 0.7161 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P04 mock treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.182 -0.173398174157303 -0.0706934117894821 0.0289 0.2486 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P05 mock treatment -0.2 -0.0623 -0.08 -0.145 -0.0572 -0.06 -0.214 -0.205398174157303 -0.083739622848263 -0.1284 -0.9843 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P06 mock treatment 0.0 0.138 0.18 0.083 0.171 0.17 0.25 0.258601825842697 0.10543043750406 0.2626 0.9764 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P07 mock treatment 0.0 0.138 0.18 0.067 0.155 0.15 0.0 0.00860182584269665 0.00350691360733426 0.1948 0.8207 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P08 mock treatment 0.0 0.138 0.18 0.462 0.55 0.53 0.0 0.00860182584269665 0.00350691360733426 0.4157 0.7379 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P09 mock treatment 0.0 0.138 0.18 -0.077 0.0108 0.01 -0.067 -0.0583981741573034 -0.0238085907969882 0.0986 0.5303 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P10 mock treatment -0.619 -0.481 -0.64 -0.278 -0.19 -0.18 -0.267 -0.258398174157303 -0.105347409914369 -0.5386 -0.795 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P11 mock treatment 0.0 0.138 0.18 0.385 0.473 0.46 0.056 0.0646018258426967 0.0263377829602008 0.3858 0.7807 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P12 mock treatment -0.684 -0.546 -0.73 -0.471 -0.383 -0.37 -0.316 -0.307398174157303 -0.125324420598127 -0.7082 -0.8546 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P13 mock treatment -0.3 -0.162 -0.22 0.222 0.31 0.3 -0.1 -0.0913981741573034 -0.037262495951356 0.0264 0.071 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P14 mock treatment -0.222 -0.0843 -0.11 -0.25 -0.162 -0.16 -0.091 -0.0823981741573033 -0.0335932490910739 -0.1751 -0.8927 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P15 mock treatment -0.111 0.0267 0.04 0.2 0.288 0.28 0.0 0.00860182584269665 0.00350691360733426 0.1835 0.6531 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P16 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.0985 0.4372 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P17 mock treatment -0.111 0.0267 0.04 -0.067 0.0208 0.02 0.556 0.564601825842697 0.230184830753652 0.1651 0.7063 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P18 mock treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 0.625 0.633601825842697 0.258315723349149 0.2273 0.8219 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P19 mock treatment -0.167 -0.0293 -0.04 -0.308 -0.22 -0.21 -0.1 -0.0913981741573034 -0.037262495951356 -0.1672 -0.7603 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P20 mock treatment 0.125 0.263 0.35 -0.071 0.0168 0.02 0.0 0.00860182584269665 0.00350691360733426 0.2142 0.6092 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P21 mock treatment -0.067 0.0707 0.09 0.895 0.983 0.95 -0.214 -0.205398174157303 -0.083739622848263 0.5556 0.5788 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P22 mock treatment -1.15 -1.01 -1.35 -0.116 -0.0282 -0.03 -0.214 -0.205398174157303 -0.083739622848263 -0.8454 -0.6234 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P23 mock treatment -0.316 -0.178 -0.24 -0.286 -0.198 -0.19 -0.111 -0.102398174157303 -0.041747131002812 -0.2725 -0.8824 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2062 P24 mock treatment -0.571 -0.433 -0.58 -0.25 -0.162 -0.16 -0.667 -0.658398174157303 -0.26842504814913 -0.5801 -0.8823 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A01 compound treatment 0.364 0.502 0.67 5.6 5.69 1.77 5.268 5.2766018258427 0.725637527297211 1.8274 0.9019 1360118 TimTec1_000001 CC1=C(C(C2=C(CC(CC2=O)c3ccccc3)N1)c4ccncc4)C(=O)OC5CCCC5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A02 compound treatment 0.364 0.502 0.67 1.5 1.59 1.24 1.222 1.2306018258427 0.453575794930475 1.3661 0.9215 1352805 TimTec1_000002 CCOC(=O)c1cc2ccccc2oc1=N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A03 compound treatment 6.0 6.14 2.49 5.0 5.09 1.73 2.875 2.8836018258427 0.625985822717501 2.8002 0.9037 1269647 TimTec1_000003 CN1C2CCC1CC(C2)NC3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A04 compound treatment 0.286 0.424 0.57 2.857 2.94 1.53 1.714 1.7226018258427 0.5245989893379 1.5103 0.8836 1717432 TimTec1_000004 NC1=C(C#N)C2=C(CCCC2)C(c3ccccc3)C1(C#N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A05 compound treatment 0.625 0.763 1.02 1.444 1.53 1.22 1.333 1.3416018258427 0.471975266675781 1.568 0.9436 1640292 TimTec1_000005 CC1C2CC(C(C2=O)S(=O)(=O)N3CCOCC3)C1(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A06 compound treatment 0.25 0.388 0.52 2.25 2.34 1.42 1.125 1.1336018258427 0.43606180569142 1.3734 0.8707 1432692 TimTec1_000006 CC(=C)C[N+](C)(C)Cc1c(C)ccc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A07 compound treatment 0.625 0.763 1.02 -0.111 -0.0232 -0.02 0.5 0.508601825842697 0.207353961400786 0.6954 0.6682 3209477 TimTec1_000007 O=C1N(CSc2nc3ccccc3s2)C(=O)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A08 compound treatment 0.1 0.238 0.32 -0.182 -0.0942 -0.09 0.111 0.119601825842697 0.0487609582174805 0.159 0.4757 1665724 TimTec1_000008 CC1(C)CC(=C(C(C2C(=O)CC(C)(C)CC2=O)c3ccccc3)C(=O)C1)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A09 compound treatment 1.667 1.8 1.83 7.75 7.84 1.86 2.571 2.5796018258427 0.60516642586283 2.4838 0.9256 1568897 TimTec1_000009 CCOC(=O)c1ccc(NC(=O)NC2OC(CO)C(O)C(O)C2O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A10 compound treatment 0.143 0.281 0.38 -0.25 -0.162 -0.16 -0.143 -0.134398174157303 -0.0547933420615929 0.0943 0.2299 3082080 TimTec1_000010 Cc1cc[n+](Cc2ccccn2)c(N)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A11 compound treatment 0.714 0.852 1.14 0.143 0.231 0.22 0.429 0.437601825842697 0.178407680614116 0.8894 0.7576 1782663 TimTec1_000011 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3NC2/C=C/c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A12 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 3082082 TimTec1_000012 CCCC1CCCCCC1NC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A13 compound treatment -0.1 0.0377 0.05 3.0 3.09 1.54 4.471 4.4796018258427 0.70093885975655 1.3256 0.7811 3508726 TimTec1_000013 CCC(=O)NC1CC(CC=C1C)C(C)(C)NC(=O)CC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A14 compound treatment 0.125 0.263 0.35 0.889 0.977 0.95 0.111 0.119601825842697 0.0487609582174805 0.777 0.7692 3209587 TimTec1_000014 OC(=O)CCC(=O)N=S(c1ccccc1)c2ccccc2.Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A15 compound treatment -0.333 -0.195 -0.26 -0.067 0.0208 0.02 1.125 1.1336018258427 0.43606180569142 0.1127 0.2215 1459520 TimTec1_000015 COc1ccccc1c2nnc(N)[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A16 compound treatment 0.0 0.138 0.18 3.125 3.21 1.56 0.571 0.579601825842697 0.236300242187456 1.1439 0.7197 3082084 TimTec1_000016 Cc1[nH]c2ccccc2c1Sc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A17 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 -0.091 -0.0823981741573033 -0.0335932490910739 -0.0502 -0.166 1172294 TimTec1_000017 Cc1cc(C)c(NC(=O)CCNC2CCCCC2)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A18 compound treatment -0.25 -0.112 -0.15 1.111 1.2 1.1 3.143 3.1516018258427 0.64207939457298 0.9204 0.7166 1183562 TimTec1_000018 CCOC(=O)c1c(CN2CCOCC2)n(c3ccccc3)c4ccc(O)cc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A19 compound treatment -0.25 -0.112 -0.15 -0.3 -0.212 -0.21 -0.1 -0.0913981741573034 -0.037262495951356 -0.2268 -0.8819 1230606 TimTec1_000019 CCN1CCN(CC1)c2ccc(NC(=O)c3cccc(Br)c3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A20 compound treatment -0.111 0.0267 0.04 -0.222 -0.134 -0.13 -0.444 -0.435398174157303 -0.177509264833251 -0.1569 -0.704 1045901 TimTec1_000020 COC(=O)c1cc2ccccc2[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A21 compound treatment 0.143 0.281 0.38 2.444 2.53 1.46 0.0 0.00860182584269665 0.00350691360733426 1.0616 0.7042 3209588 TimTec1_000021 CSc1ccc(/C=N/n2nnnc2Nc3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A22 compound treatment 1.125 1.26 1.59 1.667 1.75 1.29 0.25 0.258601825842697 0.10543043750406 1.7254 0.8406 3082088 TimTec1_000022 OC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A23 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 A24 mock treatment -0.111 0.0267 0.04 -0.25 -0.162 -0.16 -0.111 -0.102398174157303 -0.041747131002812 -0.0942 -0.5661 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B01 compound treatment 0.571 0.709 0.95 0.778 0.866 0.84 1.111 1.1196018258427 0.433412246022565 1.2812 0.9581 1462495 TimTec1_000023 CSc1c(CC(=O)Nc2ccccc2)n(C)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B02 compound treatment 0.889 1.03 1.37 0.75 0.838 0.81 0.833 0.841601825842697 0.343116095231224 1.4588 0.8946 3209589 TimTec1_000024 Nc1c(sc2nc(N)c(C#N)cc12)C(=O)Nc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B03 compound treatment 0.286 0.424 0.57 0.875 0.963 0.93 0.375 0.383601825842697 0.156392199452423 0.9555 0.8671 1291339 TimTec1_000025 CCOC(=O)c1c(CN2CCOCC2)n(C)c3ccc(O)cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B04 compound treatment 0.125 0.263 0.35 -0.2 -0.112 -0.11 0.111 0.119601825842697 0.0487609582174805 0.1682 0.4536 1292419 TimTec1_000026 O=C(Oc1ccc(OC(=O)c2ccco2)cc1)c3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B05 compound treatment 0.286 0.424 0.57 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.2788 0.4896 1346277 TimTec1_000027 O=C(N1CCCCC1)c2ccc(cc2)C(=O)N3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B06 compound treatment 0.167 0.305 0.41 -0.143 -0.0552 -0.05 0.375 0.383601825842697 0.156392199452423 0.2946 0.6702 1037513 TimTec1_000028 O=C1N(C(=O)c2ccccc12)c3nccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B07 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.0273 0.2657 3209590 TimTec1_000029 Cc1ccc(s1)C(=O)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B08 compound treatment 1.286 1.42 1.67 0.125 0.213 0.21 0.375 0.383601825842697 0.156392199452423 1.176 0.6941 1598558 TimTec1_000030 O=C(Nc1ccccc1)C(=S)Nc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B09 compound treatment 1.364 1.5 1.71 0.24 0.328 0.32 -0.1 -0.0913981741573034 -0.037262495951356 1.1493 0.6605 1166367 TimTec1_000031 CCOC(=O)c1c(CN2CCCCC2)n(c3ccccc3)c4cc(Br)c(OC)cc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B10 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 0.143 0.151601825842697 0.0618071692762614 0.271 0.9153 3081103 TimTec1_000032 C/C(=N\C1CC1)/c2c(C)[nH]n(c3nc4ccccc4s3)c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B11 compound treatment 4.857 4.99 2.4 4.125 4.21 1.67 1.714 1.7226018258427 0.5245989893379 2.6514 0.8928 1692568 TimTec1_000033 Fc1ccc(cc1)C(=O)CCCN2CCNCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B12 compound treatment 3.0 3.14 2.17 2.833 2.92 1.52 8.429 8.4376018258427 0.787169800810531 2.5841 0.9355 3209591 TimTec1_000034 CCN1C(=O)/C(=C\2/C=Cc3ccccc3N2CC)/N(C)C1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B13 compound treatment -0.143 -0.00531 -0.01 -0.286 -0.198 -0.19 0.111 0.119601825842697 0.0487609582174805 -0.0867 -0.4378 1611433 TimTec1_000035 CC(=O)Oc1ccc2occ(C(=O)c3ccc(Br)s3)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B14 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.2972 0.7916 1351179 TimTec1_000036 O=C(c1nnn(c1Nc2ccccc2)c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B15 compound treatment 0.0 0.138 0.18 1.875 1.96 1.34 0.625 0.633601825842697 0.258315723349149 1.0313 0.7469 1357665 TimTec1_000037 OC(=O)c1cccc(CN2CCN(CC2)c3ccccc3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B16 compound treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 -0.333 -0.324398174157303 -0.132255220223104 -0.0795 -0.5881 1209399 TimTec1_000038 O=C(NCCc1ccccc1)c2ccc(cc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B17 compound treatment -0.25 -0.112 -0.15 -0.25 -0.162 -0.16 -0.222 -0.213398174157303 -0.0870011756129582 -0.2276 -0.9724 3209592 TimTec1_000039 CNC(=O)CSCc1ccc(Br)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B18 compound treatment 0.857 0.995 1.33 0.286 0.374 0.36 1.0 1.0086018258427 0.411201009194237 1.2141 0.8442 3209593 TimTec1_000040 O=C(Oc1nc2ccccc2s1)/C=C/c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B19 compound treatment 0.0 0.138 0.18 3.5 3.59 1.61 0.0 0.00860182584269665 0.00350691360733426 1.035 0.6406 1421610 TimTec1_000041 CN(C(=O)Oc1cccc(c1)C(=O)Nc2ccc(C)c(C)c2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B20 compound treatment 0.556 0.694 0.93 0.8 0.888 0.86 0.222 0.230601825842697 0.0940150028276267 1.086 0.8565 3209594 TimTec1_000042 COC(=O)NC(Nc1cccc(c1)C(F)(F)F)C(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B21 compound treatment -0.1 0.0377 0.05 -0.214 -0.126 -0.12 -0.125 -0.116398174157303 -0.0474548483410286 -0.0688 -0.4903 1920491 TimTec1_000043 COc1ccc2nc(NC(=N)N)nc(C)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B22 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.3242 0.6154 1644751 TimTec1_000044 COc1ccc(cc1)C(=O)Oc2csc(=S)n2C(=O)c3ccc(OC)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B23 mock treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 -0.065 -0.3631 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 B24 mock treatment 0.444 0.582 0.78 0.429 0.517 0.5 -0.111 -0.102398174157303 -0.041747131002812 0.7138 0.7711 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C01 compound treatment 1.286 1.42 1.67 1.125 1.21 1.11 1.25 1.2586018258427 0.458373540044795 1.8711 0.9085 1157703 TimTec1_000045 COc1ccc2C3CC(=Nc4ccccc4N3C(=O)c2c1OC)c5ccc(Br)cc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C02 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 -0.556 -0.547398174157303 -0.223171003538984 0.2893 0.4817 3209595 TimTec1_000046 COC(=O)CC1=CC(C)(CC(=O)OC)C(C#N)(C#N)C(=C1C#N)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C03 compound treatment 0.25 0.388 0.52 -0.111 -0.0232 -0.02 -0.25 -0.241398174157303 -0.0984166102893915 0.2294 0.4346 1704164 TimTec1_000047 CCCCN(C1CC2CCC(C1)N2C)C(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C04 compound treatment 0.556 0.694 0.93 0.444 0.532 0.51 0.5 0.508601825842697 0.207353961400786 0.9524 0.8812 1258841 TimTec1_000048 O=C1C(=C2CCCCC2C(c3ccco3)C1(C#N)C#N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C05 compound treatment 1.111 1.25 1.58 0.9 0.988 0.96 1.0 1.0086018258427 0.411201009194237 1.7047 0.899 1916777 TimTec1_000049 CC1C/2CC(C(\C2=N\O)S(=O)(=O)N3CCOCC3)C1(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C06 compound treatment 1.0 1.14 1.52 0.75 0.838 0.81 0.3 0.308601825842697 0.125815142283405 1.4191 0.8211 3209596 TimTec1_000050 COC1OC(COC(=O)C)C(OC(=O)C)C(C#N)(C#N)C1OC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C07 compound treatment 1.167 1.3 1.61 0.714 0.802 0.78 1.556 1.5646018258427 0.504506474569214 1.6719 0.8981 1250478 TimTec1_000051 OC(COc1ccc(Nc2ccccc2)cc1)COc3ccc(Nc4ccccc4)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C08 compound treatment 0.778 0.916 1.22 0.083 0.171 0.17 0.125 0.133601825842697 0.0544686755556971 0.8337 0.6743 1606069 TimTec1_000052 CC(C)C(C1C(=O)CC(C)(C)CC1=O)C2=C(O)CC(C)(C)CC2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C09 compound treatment -0.111 0.0267 0.04 -0.273 -0.185 -0.18 -0.545 -0.536398174157303 -0.218686368487528 -0.2092 -0.7339 3081440 TimTec1_000053 CCNC(=O)c1ccc(Cl)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C10 compound treatment 0.0 0.138 0.18 -0.385 -0.297 -0.29 -0.167 -0.158398174157303 -0.0645780003556786 -0.0971 -0.2795 3209597 TimTec1_000054 Cc1cc[n+](CCOc2ccc(N)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C11 compound treatment 0.067 0.205 0.27 0.9 0.988 0.96 1.0 1.0086018258427 0.411201009194237 0.9476 0.8803 1677737 TimTec1_000055 CCCCC(=O)N1C(C)CC(Nc2ccccc2)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C12 compound treatment 0.077 0.215 0.29 -0.111 -0.0232 -0.02 3.5 3.5086018258427 0.660872122012263 0.5343 0.7412 3081441 TimTec1_000056 CCOC(=O)CCCc1ccc(/C=C/C(=O)O)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C13 compound treatment 3.5 3.64 2.25 -0.055 0.0328 0.03 2.0 2.0086018258427 0.556067194301071 1.6365 0.707 3081442 TimTec1_000057 COC(=O)c1nsc(Cl)c1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C14 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.1835 0.88 1003566 TimTec1_000058 S=C(Nc1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C15 compound treatment 0.286 0.424 0.57 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.3161 0.5576 1060631 TimTec1_000059 COC(=O)C1=NNC(C1)(c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C16 compound treatment 1.111 1.25 1.58 0.25 0.338 0.33 0.222 0.230601825842697 0.0940150028276267 1.1582 0.7145 3081443 TimTec1_000060 CN(C)/C=C(\C=[N+](C)C)/c1n[nH]cc1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C17 compound treatment 1.778 1.92 1.87 0.545 0.633 0.61 2.778 2.7866018258427 0.619665850334557 1.7917 0.8681 1149044 TimTec1_000061 Cc1cc(Cl)c(C(=O)N)c(C)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C18 compound treatment 0.25 0.388 0.52 -0.1 -0.0122 -0.01 -0.25 -0.241398174157303 -0.0984166102893915 0.2356 0.4465 1602135 TimTec1_000062 CN1CCc2c(C1)c3cc(C)ccc3n2CCc4ccncc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C19 compound treatment -0.182 -0.0443 -0.06 -0.136 -0.0482 -0.05 1.0 1.0086018258427 0.411201009194237 0.1763 0.4217 3081444 TimTec1_000063 CCN1CCN(CC1)c2ccc(NC(=O)/C=C/c3ccccc3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C20 compound treatment -0.111 0.0267 0.04 -0.417 -0.329 -0.32 -0.444 -0.435398174157303 -0.177509264833251 -0.2659 -0.7254 1241763 TimTec1_000064 Oc1ccc2occ(C(=O)c3cccs3)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C21 compound treatment 6.167 6.3 2.5 0.267 0.355 0.34 6.167 6.1756018258427 0.747754896897937 2.0752 0.7876 3081445 TimTec1_000065 Nc1nnnn1/N=C\2/C(=O)Nc3ccc(Br)cc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C22 compound treatment 1.286 1.42 1.67 0.188 0.276 0.27 1.222 1.2306018258427 0.453575794930475 1.3828 0.7878 1336111 TimTec1_000066 COC(=O)CCc1[nH]c2ccccc2c1Sc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C23 mock treatment -0.714 -0.576 -0.77 0.667 0.755 0.73 -0.1 -0.0913981741573034 -0.037262495951356 -0.0443 -0.0417 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 C24 mock treatment -0.158 -0.0203 -0.03 0.091 0.179 0.17 -0.2 -0.191398174157303 -0.0780319055100464 0.0392 0.2046 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D01 compound treatment -0.333 -0.195 -0.26 -0.3 -0.212 -0.21 -0.364 -0.355398174157303 -0.144893737186298 -0.353 -0.974 1420975 TimTec1_000067 CSc1c(CC(=O)Nc2ccc(C)cc2)[nH]c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D02 compound treatment 0.571 0.709 0.95 -0.167 -0.0792 -0.08 3.714 3.7226018258427 0.670932466010164 0.8901 0.765 3209598 TimTec1_000068 OC(=O)CCCC=C(c1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D03 compound treatment 5.429 5.57 2.45 1.571 1.66 1.26 1.75 1.7586018258427 0.528884010387134 2.4494 0.8726 3209599 TimTec1_000069 Cc1[nH]c2ccccc2c1/C=N/CCc3ccncc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D04 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 0.222 0.230601825842697 0.0940150028276267 0.1297 0.6076 3081446 TimTec1_000070 Brc1ccc(OC(=O)c2ccco2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D05 compound treatment 4.75 4.89 2.39 5.222 5.31 1.75 1.0 1.0086018258427 0.411201009194237 2.6267 0.8785 3081447 TimTec1_000071 CCC(=O)n1c(SC)nc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D06 compound treatment 5.857 5.99 2.48 6.111 6.2 1.8 1.143 1.1516018258427 0.439421637483915 2.7236 0.88 3209600 TimTec1_000072 Nc1nc(SCC(=O)NC2CCCCC2)c(C#N)cc1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D07 compound treatment 3.556 3.69 2.25 1.0 1.09 1.05 0.25 0.258601825842697 0.10543043750406 1.9707 0.7912 3081448 TimTec1_000073 CCCc1ccc(s1)/C(=N/O)/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D08 compound treatment 0.333 0.471 0.63 0.0 0.0878 0.09 -0.333 -0.324398174157303 -0.132255220223104 0.336 0.5181 3209601 TimTec1_000074 CCOC(=O)CCSc1ccccn1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D09 compound treatment 2.273 2.41 2.01 2.176 2.26 1.41 0.043 0.0516018258426966 0.0210377597175711 1.9892 0.809 1380002 TimTec1_000075 CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c(OC)cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D10 compound treatment 2.419 2.56 2.05 3.304 3.39 1.58 3.563 3.5716018258427 0.663919480546332 2.4805 0.9279 3081452 TimTec1_000076 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4ccc(Cl)cc4Cl)C(=O)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D11 compound treatment -0.762 -0.624 -0.83 6.6 6.69 1.82 0.471 0.479601825842697 0.195530832628766 0.6812 0.3388 1674072 TimTec1_000077 Cn1c(CC(=O)O)c(c2ccccc12)S(=O)(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D12 compound treatment 1.045 1.18 1.55 12.6 12.7 1.98 0.023 0.0316018258426966 0.012883877805833 2.0463 0.8133 1452087 TimTec1_000078 CCSc1nnc-2c(OC(Nc3ccccc32)C(=O)c4ccccc4)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D13 compound treatment 8.143 8.28 2.61 1.0 1.09 1.05 0.333 0.341601825842697 0.139269047437773 2.1944 0.7792 1648799 TimTec1_000079 C(CN1CCN(CCSc2ccccc2)CC1)Sc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D14 compound treatment 0.75 0.888 1.19 1.0 1.09 1.05 2.214 2.2226018258427 0.5762940859896 1.626 0.9632 1276972 TimTec1_000080 Clc1ccccc1CN(Cc2cccnc2)C(=S)NC(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D15 compound treatment 3.571 3.71 2.26 2.0 2.09 1.37 1.75 1.7586018258427 0.528884010387134 2.4008 0.8912 1186617 TimTec1_000081 Cc1c([nH]c2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D16 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.2 -0.191398174157303 -0.0780319055100464 -0.0294 -0.1158 1357113 TimTec1_000082 CC1Oc2ccccc2OC1(O)c3ccc(Br)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D17 compound treatment 4.857 4.99 2.4 6.857 6.94 1.83 0.833 0.841601825842697 0.343116095231224 2.6415 0.8692 3081458 TimTec1_000083 Brc1ccccc1NCn2nc(oc2=S)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D18 compound treatment 1.75 1.89 1.86 2.4 2.49 1.45 0.0 0.00860182584269665 0.00350691360733426 1.9152 0.8112 3209728 TimTec1_000084 Fc1ccccc1OC(=O)N2c3ccccc3Sc4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D19 compound treatment 0.833 0.971 1.3 1.0 1.09 1.05 0.0 0.00860182584269665 0.00350691360733426 1.3593 0.8133 1270584 TimTec1_000085 Cc1ccc(cc1)S(=O)(=O)N2c3ccccc3C(C)(CC2(C)C)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D20 compound treatment 0.571 0.709 0.95 2.6 2.69 1.49 1.3 1.3086018258427 0.466674782904268 1.6744 0.9184 3081461 TimTec1_000086 FC(F)(F)c1cccc(c1)c2ccc(/C=N\C3CCS(=O)(=O)C3)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D21 compound treatment 1.313 1.45 1.69 3.818 3.91 1.64 2.6 2.6086018258427 0.607286788533058 2.2702 0.9348 1450123 TimTec1_000087 CCOC(=O)c1c(C)n(c2cccc(C)c2)c3ccc(O)cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D22 compound treatment 6.308 6.45 2.51 6.8 6.89 1.83 1.929 1.9376018258427 0.548772582845317 2.8224 0.8947 3209729 TimTec1_000088 Cc1cccc(c1)C2Sc3ccccc3N=C4C2C(=O)c5ccccc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D23 mock treatment -0.2 -0.0623 -0.08 -0.429 -0.341 -0.33 0.211 0.219601825842697 0.0895303677761708 -0.1871 -0.5312 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 D24 mock treatment -0.094 0.0437 0.06 -0.75 -0.662 -0.64 -0.35 -0.341398174157303 -0.139186019848082 -0.4168 -0.6328 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E01 compound treatment 0.05 0.188 0.25 1.333 1.42 1.19 -0.316 -0.307398174157303 -0.125324420598127 0.7579 0.6213 3209730 TimTec1_000089 CSc1ccccc1NC(=O)c2cc3NC4C(CCc5ccccc45)C(n3n2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E02 compound treatment 1.0 1.14 1.52 4.778 4.87 1.72 1.222 1.2306018258427 0.453575794930475 2.1312 0.9115 3081503 TimTec1_000090 Nc1c(C#N)c(cc(c1C#N)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E03 compound treatment 0.091 0.229 0.31 3.111 3.2 1.56 1.75 1.7586018258427 0.528884010387134 1.3821 0.8253 3081507 TimTec1_000091 Cc1c(Br)c(nn1CC(=O)N2CCOCC2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E04 compound treatment 1.25 1.39 1.66 1.9 1.99 1.35 1.625 1.6336018258427 0.513550442571641 2.0325 0.9247 1912602 TimTec1_000092 Brc1cccc(c1)C2C3CCCCC3=C(C#N)C(=O)C2(C#N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E05 compound treatment -0.125 0.0127 0.02 -0.1 -0.0122 -0.01 -0.235 -0.226398174157303 -0.092301198855588 -0.0503 -0.5318 3209731 TimTec1_000093 C[N+](C)(C)CC1CCCC1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E06 compound treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 -0.222 -0.213398174157303 -0.0870011756129582 -0.1499 -0.8565 3081510 TimTec1_000094 [N-]=[N+]=NCc1noc(n1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E07 compound treatment 0.222 0.36 0.48 0.1 0.188 0.18 0.111 0.119601825842697 0.0487609582174805 0.4108 0.7955 1182023 TimTec1_000095 CCCN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E08 compound treatment 0.0 0.138 0.18 -0.455 -0.367 -0.36 -0.214 -0.205398174157303 -0.083739622848263 -0.1473 -0.3602 3081512 TimTec1_000096 O=C(NCC[n+]1ccc2ccccc2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E09 compound treatment -0.222 -0.0843 -0.11 -0.273 -0.185 -0.18 0.0 0.00860182584269665 0.00350691360733426 -0.1666 -0.7864 1029436 TimTec1_000097 OC(=O)CCC(=O)Oc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E10 compound treatment 0.875 1.01 1.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.8327 0.6139 3209732 TimTec1_000098 Nc1ccc(OCC(O)C[n+]2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E11 compound treatment 0.778 0.916 1.22 1.25 1.34 1.16 1.25 1.2586018258427 0.458373540044795 1.6394 0.9391 3081515 TimTec1_000099 O=C(Nc1cccc(NC(=O)/C=C/c2ccco2)n1)/C=C/c3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E12 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.2383 0.6148 1009007 TimTec1_000100 CCCC(=O)NCc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E13 compound treatment -0.138 -3.11E-4 0.0 -0.5 -0.412 -0.4 -0.515 -0.506398174157303 -0.206455545619921 -0.3499 -0.7786 1705451 TimTec1_000101 CC1C2COCC2CC(C1O)N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E14 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1074947 TimTec1_000102 Cc1ccc[n+](Cc2ccccc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E15 compound treatment 0.875 1.01 1.35 0.636 0.724 0.7 1.25 1.2586018258427 0.458373540044795 1.4509 0.9114 1394494 TimTec1_000103 Nc1ccc(c2nc3cc(Cl)ccc3o2)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E16 compound treatment 0.0 0.138 0.18 -0.375 -0.287 -0.28 0.143 0.151601825842697 0.0618071692762614 -0.0186 -0.0548 3209733 TimTec1_000104 CN(C)/C=C(\C=[N+](C)C)/c1cc([nH]n1)\C(=C/N(C)C)\C=[N+](C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E17 compound treatment -0.111 0.0267 0.04 -0.273 -0.185 -0.18 -0.1 -0.0913981741573034 -0.037262495951356 -0.1044 -0.5597 3081522 TimTec1_000105 Oc1ccc(Cl)cc1/N=C/c2ccc(o2)c3ccc(Br)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E18 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 -0.125 -0.116398174157303 -0.0474548483410286 0.0771 0.4056 1633318 TimTec1_000106 Oc1ccc2occ(C(=O)c3ccc(Oc4ccccc4)cc3)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E19 compound treatment 0.0 0.138 0.18 -0.105 -0.0172 -0.02 0.111 0.119601825842697 0.0487609582174805 0.1248 0.6531 1221609 TimTec1_000107 CCOC(=O)C1(COC(=O)C1)c2csc(N)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E20 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 1.571 1.5796018258427 0.506509978853291 1.2196 0.7598 1365512 TimTec1_000108 CSc1c(CC(=O)NCCc2ccccc2)n(C)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E21 compound treatment -0.25 -0.112 -0.15 -0.182 -0.0942 -0.09 0.714 0.722601825842697 0.294600497856383 0.0308 0.0897 3081562 TimTec1_000109 Cc1c(/C=N/c2cccc3nsnc23)c(O)n4c5ccccc5nc4c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E22 compound treatment 4.167 4.3 2.33 -0.222 -0.134 -0.13 -0.133 -0.124398174157303 -0.0507164011057238 1.2419 0.5317 1408177 TimTec1_000110 O=C(CCN1CCCCC1)c2cc3ccccc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E23 mock treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 -0.0434 -0.2911 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 E24 mock treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.0662 -0.3992 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F01 compound treatment 0.0 0.138 0.18 -0.096 -0.00817 -0.01 -0.222 -0.213398174157303 -0.0870011756129582 0.0515 0.2526 1212077 TimTec1_000111 CCOC(=O)c1cc2ccccc2nc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F02 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 -0.125 -0.116398174157303 -0.0474548483410286 0.2079 0.7086 3209734 TimTec1_000112 C=CCNC(=O)CC1CCCCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F03 compound treatment 0.286 0.424 0.57 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.2788 0.4896 3209735 TimTec1_000113 COc1ccc(O)c(c1)c2c[nH]c(=S)nc2c3cc(OC)ccc3OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F04 compound treatment -0.143 -0.00531 -0.01 -0.25 -0.162 -0.16 -0.333 -0.324398174157303 -0.132255220223104 -0.1711 -0.833 1743325 TimTec1_000114 COc1ccc2nc3-c4cccc5cccc(-c3nc2c1)c45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F05 compound treatment -0.125 0.0127 0.02 -0.167 -0.0792 -0.08 -0.333 -0.324398174157303 -0.132255220223104 -0.1108 -0.7205 2104259 TimTec1_000115 Brc1cccc(c1)c2n[nH]c(=O)[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F06 compound treatment 3.0 3.14 2.17 0.429 0.517 0.5 1.429 1.4376018258427 0.486645883289514 1.821 0.7999 1644388 TimTec1_000116 O=S(=O)(CCc1ccncc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F07 compound treatment -0.125 0.0127 0.02 1.0 1.09 1.05 -0.111 -0.102398174157303 -0.041747131002812 0.5938 0.5633 1066566 TimTec1_000117 Cc1ccc(cc1)S(=O)(=O)N2CCC(=O)c3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F08 compound treatment 0.857 0.995 1.33 0.875 0.963 0.93 -0.125 -0.116398174157303 -0.0474548483410286 1.2785 0.787 1595822 TimTec1_000118 Nc1ccc(cc1)C(=O)NCC2CCCN3CCCCC23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F09 compound treatment -0.333 -0.195 -0.26 -0.067 0.0208 0.02 -0.125 -0.116398174157303 -0.0474548483410286 -0.1665 -0.6256 3209736 TimTec1_000119 CN(C)Cc1c(C#N)c2ccccc2n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F10 compound treatment 1.75 1.89 1.86 3.0 3.09 1.54 0.25 0.258601825842697 0.10543043750406 2.0274 0.8374 3081571 TimTec1_000120 Cc1c(O)n(nc1/C=N/n2cnnc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F11 compound treatment 0.286 0.424 0.57 0.167 0.255 0.25 -0.375 -0.366398174157303 -0.149378372237754 0.3832 0.6029 3209737 TimTec1_000121 Oc1ccc(cc1)n2cccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F12 compound treatment 1.0 1.14 1.52 0.25 0.338 0.33 0.556 0.564601825842697 0.230184830753652 1.1998 0.763 1378112 TimTec1_000122 CC(C)(C)C(=O)c1sc2nc3CCCc3c(c4cccs4)c2c1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F13 compound treatment 0.0 0.138 0.18 1.375 1.46 1.2 0.0 0.00860182584269665 0.00350691360733426 0.802 0.6598 1389415 TimTec1_000123 Clc1cccc(OCCN2CCOCC2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F14 compound treatment 0.429 0.567 0.76 1.0 1.09 1.05 0.889 0.897601825842697 0.365946964584091 1.2568 0.9323 3209738 TimTec1_000124 COc1ccc(C/N=C/C2C(=O)N(N=C2C(F)(F)F)c3nc4ccccc4s3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F15 compound treatment 0.167 0.305 0.41 0.75 0.838 0.81 -0.25 -0.241398174157303 -0.0984166102893915 0.6467 0.7083 1562364 TimTec1_000125 CN1CCN(CCOc2ccccc2)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F16 compound treatment 2.0 2.14 1.94 0.0 0.0878 0.09 -0.5 -0.491398174157303 -0.200340134186117 1.0537 0.5397 1380422 TimTec1_000126 Brc1ccccc1OCc2nc3ccccc3[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F17 compound treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 0.111 0.119601825842697 0.0487609582174805 0.025 0.444 1337811 TimTec1_000127 COc1ccc(NC(=O)c2ccc3nc(C)c(C)nc3c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F18 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 0.875 0.883601825842697 0.360239247245874 0.4433 0.9591 3209739 TimTec1_000128 O=C(/C=C/C(=O)c1ccccc1)N2c3ccccc3Sc4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F19 compound treatment -0.143 -0.00531 -0.01 0.75 0.838 0.81 -0.2 -0.191398174157303 -0.0780319055100464 0.4192 0.5144 1683844 TimTec1_000129 CC1(C)CC(C)(c2ccccc2)c3cc(SC#N)ccc3N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F20 compound treatment 4.333 4.47 2.35 -0.111 -0.0232 -0.02 1.375 1.3836018258427 0.478526655735825 1.6201 0.6755 1442200 TimTec1_000130 CC1CCN(CC(O)COc2c(F)cc(Br)cc2F)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F21 compound treatment 0.111 0.249 0.33 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.1732 0.5179 1404864 TimTec1_000131 OCCN(CCO)Cc1c(O)ccc2occ(C(=O)c3cccs3)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F22 compound treatment 0.625 0.763 1.02 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.6061 0.5916 1413355 TimTec1_000132 CSC1=NC2(CCCCC2)NC3=C1CCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F23 mock treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 32.375 32.3836018258427 0.905188647865153 0.598 0.6463 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 F24 mock treatment 0.143 0.281 0.38 6.0 6.09 1.79 0.4 0.408601825842697 0.166584551842096 1.3465 0.733 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G01 compound treatment 1.714 1.85 1.85 0.0 0.0878 0.09 3.222 3.2306018258427 0.646478219342852 1.4898 0.7599 1746897 TimTec1_000133 CC1Cc2ccccc2N1C(=O)c3cccc(n3)C(=O)N4C(C)Cc5ccccc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G02 compound treatment 1.222 1.36 1.64 0.75 0.838 0.81 0.111 0.119601825842697 0.0487609582174805 1.4452 0.7884 1210571 TimTec1_000134 CCOC(=O)C1(C#N)C(C=C(C(=C1N)C#N)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G03 compound treatment 0.333 0.471 0.63 -0.133 -0.0452 -0.04 0.25 0.258601825842697 0.10543043750406 0.3989 0.6238 1738871 TimTec1_000135 O=C(C1CC1(c2ccccc2)c3ccccc3)N4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G04 compound treatment 0.375 0.513 0.69 0.111 0.199 0.19 1.111 1.1196018258427 0.433412246022565 0.7571 0.9084 1495985 TimTec1_000136 CC(C)Cc1cc(c(C#N)c(N)n1)c2cccc(Br)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G05 compound treatment 1.667 1.8 1.83 0.5 0.588 0.57 0.182 0.190601825842697 0.0777072390041506 1.4313 0.7454 1728047 TimTec1_000137 CC(C)(C)c1cc(CCC(=O)NCCN)cc(c1O)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G06 compound treatment -0.222 -0.0843 -0.11 -0.455 -0.367 -0.36 0.0 0.00860182584269665 0.00350691360733426 -0.2683 -0.7194 1006115 TimTec1_000138 CCN(CC)C1CCCCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G07 compound treatment 0.2 0.338 0.45 0.818 0.906 0.88 0.3 0.308601825842697 0.125815142283405 0.8397 0.8444 1442213 TimTec1_000139 CN(C)c1nc(Cl)nc(n1)N(CN2C(=O)c3ccccc3C2=O)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G08 compound treatment 2.4 2.54 2.05 3.545 3.63 1.61 1.5 1.5086018258427 0.496834224667043 2.3971 0.9046 1391498 TimTec1_000140 Cc1nc2n(C)c(=O)n(C)c(=O)c2cc1C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G09 compound treatment 2.688 2.83 2.11 -0.267 -0.179 -0.17 -0.2 -0.191398174157303 -0.0780319055100464 1.0718 0.5064 1225682 TimTec1_000141 CC(C)Nc1nc(NC(C)C)nc(n1)N(C)C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G10 compound treatment 1.733 1.87 1.86 4.654 4.74 1.71 1.182 1.1906018258427 0.44652655657817 2.3152 0.904 1485808 TimTec1_000142 Cc1cccc(C[N+](C)(C)CCC(=O)c2ccccc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G11 compound treatment 3.0 3.14 2.17 -0.044 0.0438 0.04 0.45 0.458601825842697 0.186969256621441 1.3836 0.636 1186157 TimTec1_000143 CC12CCCCC2=NC(N1O)c3ccccc3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G12 compound treatment 2.1 2.24 1.97 2.222 2.31 1.42 0.333 0.341601825842697 0.139269047437773 2.0364 0.8377 1025931 TimTec1_000144 Cc1ccc(cc1)S(=O)(=O)NCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G13 compound treatment 1.0 1.14 1.52 1.444 1.53 1.22 1.75 1.7586018258427 0.528884010387134 1.8903 0.9345 1323961 TimTec1_000145 S=C(CC(=S)N1CCOCC1)N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G14 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.1051 0.4765 3209861 TimTec1_000146 CC(=O)NC1CCCCc2sccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G15 compound treatment 1.111 1.25 1.58 -0.3 -0.212 -0.21 -0.1 -0.0913981741573034 -0.037262495951356 0.7749 0.4848 1288570 TimTec1_000147 CCCC(CCC)c1nc2ccncc2[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G16 compound treatment 0.25 0.388 0.52 0.25 0.338 0.33 0.556 0.564601825842697 0.230184830753652 0.621 0.9485 3209862 TimTec1_000148 OC1=C(C2C3C(CCCC3=O)Oc4ccccc24)C(=O)CCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G17 compound treatment 0.125 0.263 0.35 0.875 0.963 0.93 -0.273 -0.264398174157303 -0.10779357448789 0.6788 0.6774 3081632 TimTec1_000149 OC(=O)CCC/N=C(\c1ccc(Cl)cc1)/c2cc(F)ccc2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G18 compound treatment 0.222 0.36 0.48 -0.4 -0.312 -0.3 -0.111 -0.102398174157303 -0.041747131002812 0.079 0.1387 1713094 TimTec1_000150 CN(C)Cc1c(O)ccc2occ(C(=O)c3cccc(Br)c3)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G19 compound treatment 1.0 1.14 1.52 4.778 4.87 1.72 2.889 2.8976018258427 0.62687491563407 2.2312 0.9384 3081667 TimTec1_000151 CCCC1CC(C)(OC1=O)C(=O)C[n+]2cccc(c2)C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G20 compound treatment 0.182 0.32 0.43 -0.2 -0.112 -0.11 -0.067 -0.0583981741573034 -0.0238085907969882 0.1703 0.3856 1405391 TimTec1_000152 COc1ccc(OC)c(c1)C(=O)c2coc3ccc(O)cc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G21 compound treatment 0.0 0.138 0.18 0.636 0.724 0.7 0.111 0.119601825842697 0.0487609582174805 0.5391 0.7422 3081670 TimTec1_000153 CC(C)C1(CN2CC/3CN(C1)CC2)\C3=N/N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G22 compound treatment 0.455 0.593 0.79 1.6 1.69 1.27 0.545 0.553601825842697 0.225700195702196 1.322 0.8724 1185154 TimTec1_000154 CCOC(=O)Cn1c(C)c(Sc2ccccc2)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G23 mock treatment -1.267 -1.13 -1.51 -0.562 -0.474 -0.46 -0.222 -0.213398174157303 -0.0870011756129582 -1.1869 -0.7511 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 G24 mock treatment -0.682 -0.544 -0.73 -0.1 -0.0122 -0.01 -0.333 -0.324398174157303 -0.132255220223104 -0.5032 -0.6804 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H01 compound treatment 2.75 2.89 2.12 3.667 3.75 1.62 3.375 3.3836018258427 0.654598775801875 2.539 0.9236 1114526 TimTec1_000155 NC(=O)c1ccccc1C(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H02 compound treatment -0.25 -0.112 -0.15 -0.143 -0.0552 -0.05 -0.222 -0.213398174157303 -0.0870011756129582 -0.1677 -0.924 3209863 TimTec1_000156 CC(C)c1ccc(cc1)C(C)(C)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H03 compound treatment 2.556 2.69 2.08 -0.25 -0.162 -0.16 1.143 1.1516018258427 0.439421637483915 1.3641 0.6398 1440514 TimTec1_000157 COc1ccccc1OCCN2CCN(CC2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H04 compound treatment -0.25 -0.112 -0.15 -0.143 -0.0552 -0.05 -0.3 -0.291398174157303 -0.118801315068737 -0.1861 -0.9363 3081674 TimTec1_000158 Cc1c(/C=C/c2ccc(Cl)cc2Cl)c(=O)n(c3ccccc3)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H05 compound treatment 0.25 0.388 0.52 -0.273 -0.185 -0.18 0.0 0.00860182584269665 0.00350691360733426 0.1977 0.3605 3209864 TimTec1_000159 COc1ccc(Br)c2OCCOc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H06 compound treatment 11.778 11.9 2.73 12.667 12.8 1.98 9.75 9.7586018258427 0.803651748081078 3.1858 0.9183 3209865 TimTec1_000160 COc1ccc(NC(=O)CC(=O)CSc2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H07 compound treatment 0.7 0.838 1.12 7.375 7.46 1.85 0.222 0.230601825842697 0.0940150028276267 1.7694 0.8172 1282382 TimTec1_000161 CN1CCN(Cc2c(C#N)c3ccccc3n2C)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H08 compound treatment 3.0 3.14 2.17 7.8 7.89 1.87 5.444 5.4526018258427 0.730379331668913 2.7503 0.9318 1156260 TimTec1_000162 O=C(CSc1nc2ccccc2o1)Nc3ccccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H09 compound treatment 0.527 0.665 0.89 3.167 3.25 1.57 2.273 2.2816018258427 0.581452521912963 1.753 0.9264 1296268 TimTec1_000163 Cn1c(CN2CCOCC2)c(C#N)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H10 compound treatment 8.462 8.6 2.62 4.947 5.03 1.73 3.933 3.9416018258427 0.680434228599878 2.9046 0.9039 1566355 TimTec1_000164 C1CCC(CC1)Nc2c(nnn2C3CCCCC3)c4ccn[nH]4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H11 compound treatment 5.867 6.0 2.48 4.4 4.49 1.69 0.19 0.198601825842697 0.0809687917688458 2.4551 0.8174 3081679 TimTec1_000165 CNC(=O)CCc1cc2ccccc2[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H12 compound treatment 0.194 0.332 0.44 -0.567 -0.479 -0.46 -0.115 -0.106398174157303 -0.0433779073851596 -0.0369 -0.0574 1429944 TimTec1_000166 NC(=S)c1cnc2ccccn2c1=N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H13 compound treatment 2.25 2.39 2.01 0.0 0.0878 0.09 3.375 3.3836018258427 0.654598775801875 1.5867 0.7505 1210033 TimTec1_000167 O=C(CCN1CCN(CC1)c2ccccc2)Nc3nccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H14 compound treatment 0.25 0.388 0.52 0.143 0.231 0.22 2.0 2.0086018258427 0.556067194301071 0.7493 0.9457 3209866 TimTec1_000168 FC(F)(F)c1[nH]n(c2nc3ccccc3s2)c(=O)c1/C=N/CCN4CCOCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H15 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 3081684 TimTec1_000169 COc1ccc(/C=N/c2oc(C)c(C)c2C#N)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H16 compound treatment 0.556 0.694 0.93 0.75 0.838 0.81 7.75 7.7586018258427 0.777134007983248 1.4524 0.9971 3209867 TimTec1_000170 C[n+]1c(COc2ccccc2O)sc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H17 compound treatment -0.4 -0.262 -0.35 -0.231 -0.143 -0.14 0.0 0.00860182584269665 0.00350691360733426 -0.2805 -0.7438 1912978 TimTec1_000171 CC(=O)N1c2ccccc2C(C)(CC1(C)C)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H18 compound treatment -0.25 -0.112 -0.15 -0.091 -0.00317 0.0 -0.052 -0.0433981741573033 -0.0176931793631847 -0.0987 -0.6525 3081687 TimTec1_000172 Cn1ccnc1C(=O)Oc2ccccc2F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H19 compound treatment 0.667 0.805 1.08 0.154 0.242 0.23 -0.1 -0.0913981741573034 -0.037262495951356 0.7347 0.667 1280653 TimTec1_000173 CC1=CC(C)(C)N(c2ccccc12)S(=O)(=O)c3ccc(C)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H20 compound treatment 0.5 0.638 0.85 4.538 4.63 1.7 2.111 2.1196018258427 0.566870198119788 1.8005 0.9076 3209868 TimTec1_000174 O=c1[nH]c2ccc(/N=C/c3ccc4OCOc4c3)cc2[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H21 compound treatment 0.083 0.221 0.3 -0.385 -0.297 -0.29 -0.692 -0.683398174157303 -0.278617400538803 -0.1567 -0.3149 3081729 TimTec1_000175 Nc1no[n+]([O-])c1c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H22 compound treatment 10.9 11.0 2.71 12.167 12.3 1.98 9.583 9.5916018258427 0.801754669695155 3.1659 0.919 3081731 TimTec1_000176 CCOc1ccc2S/C(=C/NC(C)CC)/C(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H23 mock treatment -1.0 -0.862 -1.15 -0.529 -0.441 -0.43 -0.609 -0.600398174157303 -0.24477879060509 -1.0535 -0.8405 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 H24 mock treatment -0.5 -0.362 -0.48 -1.63 -1.54 -1.49 -1.048 -1.0393981741573 -0.42375649856774 -1.3864 -0.8526 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I01 compound treatment -0.111 0.0267 0.04 -0.231 -0.143 -0.14 -0.655 -0.646398174157303 -0.263532719002087 -0.2116 -0.7055 1160113 TimTec1_000177 Cc1ccccc1OCC(=O)Nc2ccc3nn(nc3c2)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I02 compound treatment 0.571 0.709 0.95 4.875 4.96 1.72 1.5 1.5086018258427 0.496834224667043 1.829 0.9016 1912584 TimTec1_000178 Nc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I03 compound treatment 0.118 0.256 0.34 -0.2 -0.112 -0.11 -0.034 -0.0253981741573034 -0.0103546856426204 0.1287 0.3586 3081734 TimTec1_000179 COC(=O)CCC(=O)Nc1nccs1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I04 compound treatment 0.571 0.709 0.95 0.75 0.838 0.81 0.818 0.826601825842697 0.337000683797421 1.2099 0.9365 1175548 TimTec1_000180 CC(=O)Nc1nc(cc(c1C#N)c2ccccc2)C3CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I05 compound treatment -0.125 0.0127 0.02 0.433 0.521 0.5 -0.333 -0.324398174157303 -0.132255220223104 0.2246 0.4306 1060191 TimTec1_000181 S=C1N(CN2CCCCC2)CCN1CN3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I06 compound treatment -0.214 -0.0763 -0.1 -0.444 -0.356 -0.34 -0.125 -0.116398174157303 -0.0474548483410286 -0.2854 -0.7868 3209869 TimTec1_000182 CC[N+](C)(CC)Cc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I07 compound treatment 0.125 0.263 0.35 0.556 0.644 0.62 0.0 0.00860182584269665 0.00350691360733426 0.5647 0.7892 3209870 TimTec1_000183 Cc1cc(NN)nc(SCC(=O)NN)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I08 compound treatment -0.25 -0.112 -0.15 -0.4 -0.312 -0.3 -0.333 -0.324398174157303 -0.132255220223104 -0.3375 -0.9312 1289525 TimTec1_000184 C[N+]1(CC(O)C[N+]2(C)CCCCC2)CCCCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I09 compound treatment 0.125 0.263 0.35 0.3 0.388 0.38 0.111 0.119601825842697 0.0487609582174805 0.4477 0.8669 1505713 TimTec1_000185 C1=C(N=C2C=Cc3nonc3C12)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I10 compound treatment 0.333 0.471 0.63 -0.222 -0.134 -0.13 0.125 0.133601825842697 0.0544686755556971 0.3197 0.4958 1080215 TimTec1_000186 OP(=O)(Nc1ccccc1)Nc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I11 compound treatment 0.375 0.513 0.69 0.429 0.517 0.5 0.571 0.579601825842697 0.236300242187456 0.821 0.9321 3209871 TimTec1_000187 Cc1c(Br)c(nn1CC(=O)N)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I12 compound treatment 5.429 5.57 2.45 0.286 0.374 0.36 4.273 4.2816018258427 0.693814929247852 2.0242 0.787 1668354 TimTec1_000188 O=C(N1CCCCC1)c2ccccc2C(=O)N3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I13 compound treatment -0.25 -0.112 -0.15 -0.455 -0.367 -0.36 -0.152 -0.143398174157303 -0.058462588921875 -0.3257 -0.8344 1230919 TimTec1_000189 CN(C)CCNc1nc(no1)c2noc(NCCN(C)C)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I14 compound treatment -0.143 -0.00531 -0.01 -0.333 -0.245 -0.24 -0.125 -0.116398174157303 -0.0474548483410286 -0.1686 -0.696 1641088 TimTec1_000190 C[N+]1(CC(O)CN2CCCC2=O)CCCCCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I15 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3287 0.6732 1479834 TimTec1_000191 CC1(C)CC(CC(C)(C)N1)NC(=O)N2c3ccccc3CCc4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I16 compound treatment -0.286 -0.148 -0.2 -0.111 -0.0232 -0.02 0.111 0.119601825842697 0.0487609582174805 -0.0993 -0.4833 3209872 TimTec1_000192 CCOC(=O)C1(C#N)C(C#N)(C(=O)OCC)C1(C#N)C(=O)OCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I17 compound treatment 0.0 0.138 0.18 0.6 0.688 0.67 -0.111 -0.102398174157303 -0.041747131002812 0.4667 0.6742 1350657 TimTec1_000193 COc1ccc2NC(C)(C)c3ssc(=S)c3-c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I18 compound treatment 0.0 0.138 0.18 2.0 2.09 1.37 0.1 0.108601825842697 0.0442763231660246 0.9244 0.6671 1439817 TimTec1_000194 CC(=O)Oc1ccc2occ(C(=O)c3cc4ccccc4o3)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I19 compound treatment 0.0 0.138 0.18 0.636 0.724 0.7 -0.125 -0.116398174157303 -0.0474548483410286 0.4835 0.6658 1619809 TimTec1_000195 Nc1nc(cc(c1C#N)c2ccccc2Cl)C3CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I20 compound treatment 1.375 1.51 1.72 -0.5 -0.412 -0.4 -0.125 -0.116398174157303 -0.0474548483410286 0.7326 0.4158 1402303 TimTec1_000196 CN(C)CCC(=O)c1coc2ccc(OC(=O)C)cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I21 compound treatment 0.875 1.01 1.35 1.667 1.75 1.29 -0.375 -0.366398174157303 -0.149378372237754 1.4404 0.7677 3209873 TimTec1_000197 C/C(=N\n1nnnc1Nc2ccccc2)/c3ccccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I22 compound treatment 0.5 0.638 0.85 0.5 0.588 0.57 0.5 0.508601825842697 0.207353961400786 0.9405 0.8993 1447918 TimTec1_000198 COC(=O)CCC(=O)c1cc2cc(Br)ccc2o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I23 mock treatment -0.231 -0.0933 -0.12 0.25 0.338 0.33 0.222 0.230601825842697 0.0940150028276267 0.1711 0.4721 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 I24 mock treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.214 -0.205398174157303 -0.083739622848263 0.0214 0.1714 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J01 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 1078582 TimTec1_000199 NC(=O)c1ccc2ccccc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J02 compound treatment 0.286 0.424 0.57 0.143 0.231 0.22 -0.429 -0.420398174157303 -0.171393853399447 0.3571 0.5645 1032512 TimTec1_000200 O=C1N(CNc2ccccc2)C(=O)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J03 compound treatment 0.714 0.852 1.14 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.7673 0.6692 1725358 TimTec1_000201 Cc1ccc(cc1)S(=O)(=O)CCN2CCN(CC2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J04 compound treatment 0.5 0.638 0.85 -0.111 -0.0232 -0.02 0.667 0.675601825842697 0.275438875363799 0.6382 0.7122 1122981 TimTec1_000202 O=C1NC(=O)c2cc(ccc12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J05 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.375 -0.366398174157303 -0.149378372237754 0.0691 0.2745 1020688 TimTec1_000203 Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J06 compound treatment 0.714 0.852 1.14 0.75 0.838 0.81 0.875 0.883601825842697 0.360239247245874 1.3337 0.9238 1386865 TimTec1_000204 COC(=O)c1ccc(NC(=O)COc2cccc3ccccc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J07 compound treatment 0.125 0.263 0.35 -0.071 0.0168 0.02 -0.2 -0.191398174157303 -0.0780319055100464 0.1671 0.464 1498066 TimTec1_000205 CC(=O)Nc1c(oc2ccccc12)C(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J08 compound treatment 1.5 1.64 1.77 1.2 1.29 1.14 0.875 0.883601825842697 0.360239247245874 1.8861 0.884 1326858 TimTec1_000206 CN1CCc2c(C1)c(nc3[nH]nc(N)c23)N4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J09 compound treatment 1.727 1.86 1.85 1.625 1.71 1.28 0.429 0.437601825842697 0.178407680614116 1.9115 0.8462 1734489 TimTec1_000207 Cn1c(CSCc2ccccc2)c(C#N)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J10 compound treatment 4.375 4.51 2.35 0.286 0.374 0.36 0.333 0.341601825842697 0.139269047437773 1.6487 0.691 3209874 TimTec1_000208 O/N=C\1/C2CN3CC1(Cc4ccccc4)CN(C2)CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J11 compound treatment 0.0 0.138 0.18 -0.286 -0.198 -0.19 -0.143 -0.134398174157303 -0.0547933420615929 -0.0362 -0.1332 3081797 TimTec1_000209 S(c1ccccn1)c2ncnc3c4ccccc4oc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J12 compound treatment 3.857 3.99 2.29 2.286 2.37 1.43 1.429 1.4376018258427 0.486645883289514 2.4322 0.8851 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J13 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.714 0.722601825842697 0.294600497856383 0.2556 0.7318 3081799 TimTec1_000211 C(Sc1ncnc2c3ccccc3oc12)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J14 compound treatment 1.333 1.47 1.7 1.0 1.09 1.05 0.111 0.119601825842697 0.0487609582174805 1.6157 0.8089 3081800 TimTec1_000212 FC(F)(F)c1[nH]n(c2nc3ccccc3s2)c(=O)c1/C=N/Cc4cccnc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J15 compound treatment 0.286 0.424 0.57 0.143 0.231 0.22 -0.143 -0.134398174157303 -0.0547933420615929 0.4244 0.6942 1498770 TimTec1_000213 COc1cc(OC)cc(c1)C(=O)N2CCc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J16 compound treatment 0.857 0.995 1.33 -0.1 -0.0122 -0.01 -0.273 -0.264398174157303 -0.10779357448789 0.6986 0.5237 1358111 TimTec1_000214 Oc1ccccc1OCC(=O)N2CCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J17 compound treatment 0.143 0.281 0.38 -0.25 -0.162 -0.16 0.111 0.119601825842697 0.0487609582174805 0.1541 0.3762 1091978 TimTec1_000215 CCOC(=O)CN=C(c1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J18 compound treatment 1.857 1.99 1.9 1.556 1.64 1.26 1.875 1.8836018258427 0.543007992127937 2.1354 0.9124 1917358 TimTec1_000216 CN1CCN(CC(O)COCCC2(CC3CC4CC(C3)C2)C4)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J19 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.2155 0.5463 1066363 TimTec1_000217 COc1ccc2NC(C)(C)C=C(C)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J20 compound treatment -0.375 -0.237 -0.32 2.75 2.84 1.51 0.625 0.633601825842697 0.258315723349149 0.8374 0.5355 1921867 TimTec1_000218 On1c(nc-2c1CCc3c2no[n+]3[O-])c4ccco4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J21 compound treatment 0.714 0.852 1.14 2.25 2.34 1.42 0.0 0.00860182584269665 0.00350691360733426 1.4818 0.8126 3081805 TimTec1_000219 Nc1c(no[n+]1[O-])C(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J22 compound treatment 1.857 1.99 1.9 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 1.1462 0.6037 1879059 TimTec1_000220 CNC(=O)N(Cc1cccnc1)Cc2ccccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J23 mock treatment -0.182 -0.0443 -0.06 -0.125 -0.0372 -0.04 -0.143 -0.134398174157303 -0.0547933420615929 -0.0866 -0.9803 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 J24 mock treatment -0.111 0.0267 0.04 0.143 0.231 0.22 -0.143 -0.134398174157303 -0.0547933420615929 0.118 0.5067 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K01 compound treatment 1.0 1.14 1.52 1.111 1.2 1.1 1.111 1.1196018258427 0.433412246022565 1.7646 0.9155 1259801 TimTec1_000221 CS(=O)(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K02 compound treatment 1.286 1.42 1.67 0.125 0.213 0.21 -0.143 -0.134398174157303 -0.0547933420615929 1.0541 0.6245 1151146 TimTec1_000222 Nc1c(C#N)c(c2ccccc2)c3CCCCc3c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K03 compound treatment 3.0 3.14 2.17 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 1.2063 0.5565 1392387 TimTec1_000223 Brc1ccc(o1)C(=O)Nc2ccc3OCOc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K04 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.4202 0.7534 1275980 TimTec1_000224 Clc1ccc(OCC(=O)NCC=C)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K05 compound treatment 0.667 0.805 1.08 1.3 1.39 1.18 0.2 0.208601825842697 0.0850457327247149 1.3488 0.8453 1285366 TimTec1_000225 Cc1cccc(CN2CCN(Cc3cccc(C)c3O)CC2)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K06 compound treatment 3.833 3.97 2.29 2.313 2.4 1.44 1.5 1.5086018258427 0.496834224667043 2.4392 0.887 3081809 TimTec1_000226 Cc1cc(C)nc(SCC(=O)NN)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K07 compound treatment 0.111 0.249 0.33 -0.1 -0.0122 -0.01 -0.273 -0.264398174157303 -0.10779357448789 0.1229 0.3515 1584109 TimTec1_000227 NNC(=O)C1CC2CC1CC2C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K08 compound treatment -0.5 -0.362 -0.48 -0.588 -0.5 -0.48 -0.556 -0.547398174157303 -0.223171003538984 -0.6881 -0.9552 1914424 TimTec1_000228 C(=N/C(\N=C\c1ccccc1)c2ccccc2)\c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K09 compound treatment 4.846 4.98 2.4 4.25 4.34 1.68 2.222 2.2306018258427 0.577003432504146 2.6872 0.9004 3081861 TimTec1_000229 COC(=O)c1ccc(NC(=S)NC(=O)N2CCOCC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K10 compound treatment -0.133 0.00469 0.01 33.545 33.6 2.16 -0.083 -0.0743981741573033 -0.0303316963263787 1.2334 0.5709 3209999 TimTec1_000230 CC(=O)OC1COC(NC(=S)Oc2ccccc2)C(OC(=O)C)C1OC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K11 compound treatment -0.647 -0.509 -0.68 -0.615 -0.527 -0.51 -0.111 -0.102398174157303 -0.041747131002812 -0.7119 -0.8356 3081863 TimTec1_000231 CCOC(=O)Cn1nc(cc1C)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K12 compound treatment -0.714 -0.576 -0.77 -0.187 -0.0992 -0.1 -0.128 -0.119398174157303 -0.0486779306277893 -0.5283 -0.6792 3210000 TimTec1_000232 COc1ccc(/C=C/C(=O)OC2CCCCC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K13 compound treatment 0.5 0.638 0.85 0.111 0.199 0.19 1.875 1.8836018258427 0.543007992127937 0.9168 0.8911 3081865 TimTec1_000233 c1ccc(cc1)c2cnc3nonc3n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K14 compound treatment 6.556 6.69 2.53 3.286 3.37 1.58 6.625 6.6336018258427 0.757302421852351 2.809 0.9133 1474168 TimTec1_000234 COc1ccc(CCN(C)C(=S)NN)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K15 compound treatment 1.714 1.85 1.85 1.0 1.09 1.05 0.0 0.00860182584269665 0.00350691360733426 1.6777 0.7884 1445690 TimTec1_000235 OC(=O)c1cc2cccc(c2cc1O)S(=O)(=O)N3CCCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K16 compound treatment 1.25 1.39 1.66 0.6 0.688 0.67 0.889 0.897601825842697 0.365946964584091 1.5525 0.8516 1033126 TimTec1_000236 Cc1ccc(cc1)S(=O)(=O)Nc2cccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K17 compound treatment 2.0 2.14 1.94 1.556 1.64 1.26 1.083 1.0916018258427 0.42801502538907 2.0942 0.8903 1183681 TimTec1_000237 COc1cc(NC(=O)Cc2ccc(F)cc2)cc(c1)S(=O)(=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K18 compound treatment -0.444 -0.306 -0.41 -0.6 -0.512 -0.5 -0.333 -0.324398174157303 -0.132255220223104 -0.5991 -0.9124 1604299 TimTec1_000238 COc1cc2c(NC(=O)C)c(CN(C)C)oc2c(Cl)c1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K19 compound treatment 0.8 0.938 1.25 2.111 2.2 1.4 5.444 5.4526018258427 0.730379331668913 1.9517 0.9692 3210001 TimTec1_000239 NS(=O)(=O)c1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K20 compound treatment 0.3 0.438 0.59 4.059 4.15 1.66 -0.27 -0.261398174157303 -0.10657049220113 1.2347 0.7002 3081870 TimTec1_000240 CCOC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K21 compound treatment -0.059 0.0787 0.11 8.625 8.71 1.89 4.778 4.7866018258427 0.711145454906936 1.5643 0.7725 3210002 TimTec1_000241 S=c1n(CN(Cc2ccccc2)Cc3ccccc3)nnn1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K22 compound treatment -0.187 -0.0493 -0.07 -0.333 -0.245 -0.24 -0.571 -0.562398174157303 -0.229286414972787 -0.3075 -0.9136 1023688 TimTec1_000242 CN(C)CCC(=O)c1ccco1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K23 mock treatment -0.824 -0.686 -0.92 -0.25 -0.162 -0.16 -0.048 -0.0393981741573034 -0.0160624029808371 -0.6296 -0.6763 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 K24 mock treatment -0.6 -0.462 -0.62 -0.2 -0.112 -0.11 -0.364 -0.355398174157303 -0.144893737186298 -0.5032 -0.7813 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L01 compound treatment 1.0 1.14 1.52 -0.125 -0.0372 -0.04 -0.375 -0.366398174157303 -0.149378372237754 0.771 0.5044 1264988 TimTec1_000243 COc1cc(N)c(Cl)cc1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L02 compound treatment 0.25 0.388 0.52 -0.143 -0.0552 -0.05 0.714 0.722601825842697 0.294600497856383 0.4385 0.7326 1706058 TimTec1_000244 CC(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccccc3C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L03 compound treatment 2.429 2.57 2.05 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 1.0496 0.5082 1357677 TimTec1_000245 CNC(=O)c1cnc2cc(Cl)ccc2c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L04 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1569209 TimTec1_000246 O=S(=O)(NC1c2ccccc2Oc3ccccc13)c4ccc5ccccc5c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L05 compound treatment 1.75 1.89 1.86 2.0 2.09 1.37 0.0 0.00860182584269665 0.00350691360733426 1.8693 0.8082 1015215 TimTec1_000247 COc1ccc(NC(=O)CC(=O)Nc2ccc(OC)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L06 compound treatment 5.333 5.47 2.44 8.667 8.75 1.89 1.5 1.5086018258427 0.496834224667043 2.7909 0.8914 1490465 TimTec1_000248 COc1ccc(SCC(=O)Nc2ccccn2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L07 compound treatment 0.778 0.916 1.22 4.333 4.42 1.68 0.643 0.651601825842697 0.265654217069713 1.8319 0.8731 1204062 TimTec1_000249 CSc1c(CC(=O)NN)n(C)c2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L08 compound treatment 1.0 1.14 1.52 5.5 5.59 1.76 2.667 2.6756018258427 0.612071430886632 2.2494 0.9343 1235682 TimTec1_000250 CCc1nc2[nH]nc(N)c2c3CC(C)(C)OCc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L09 compound treatment -0.571 -0.433 -0.58 2.3 2.39 1.43 -0.591 -0.582398174157303 -0.237440296884525 0.3564 0.2278 3081877 TimTec1_000251 O=C(/C=C/N1CCOCC1)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L10 compound treatment -0.5 -0.362 -0.48 0.667 0.755 0.73 -0.571 -0.562398174157303 -0.229286414972787 0.01 0.011 3210003 TimTec1_000252 C[n+]1ccc(/C=C/c2cccs2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L11 compound treatment -1.2 -1.06 -1.42 10.706 10.8 1.95 0.042 0.0506018258426967 0.0206300656219842 0.316 0.1311 1338690 TimTec1_000253 CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(C)cc3)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L12 compound treatment -0.227 -0.0893 -0.12 -0.939 -0.851 -0.82 1.0 1.0086018258427 0.411201009194237 -0.3074 -0.3309 1654307 TimTec1_000254 CC1(C)Cc2c(C#N)c3nc(cnn3c2CO1)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L13 compound treatment -0.125 0.0127 0.02 0.222 0.31 0.3 -0.111 -0.102398174157303 -0.041747131002812 0.1589 0.5238 1245793 TimTec1_000255 CCc1oc2ccccc2c1C(=O)c3ccc(OC(=O)C)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L14 compound treatment -0.25 -0.112 -0.15 -0.286 -0.198 -0.19 -0.111 -0.102398174157303 -0.041747131002812 -0.2216 -0.8963 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L15 compound treatment 1.333 1.47 1.7 1.143 1.23 1.12 1.571 1.5796018258427 0.506509978853291 1.9159 0.9156 1570064 TimTec1_000257 Cc1ccc2nc(Nc3ccccc3)cc(C)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L16 compound treatment -0.111 0.0267 0.04 -0.286 -0.198 -0.19 -0.1 -0.0913981741573034 -0.037262495951356 -0.1117 -0.5622 1509985 TimTec1_000258 C=CCC1CCCCC1NC2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L17 compound treatment 2.125 2.26 1.98 3.273 3.36 1.58 0.25 0.258601825842697 0.10543043750406 2.1133 0.8348 1455868 TimTec1_000259 COc1cccc(NC(=O)c2ccc(OC(=S)N3CCC(C)CC3)cc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L18 compound treatment -0.111 0.0267 0.04 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.0975 -0.5805 3210004 TimTec1_000260 Fc1ccc(/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L19 compound treatment -0.1 0.0377 0.05 0.538 0.626 0.61 0.2 0.208601825842697 0.0850457327247149 0.4281 0.6972 1369950 TimTec1_000261 CCOc1ccc2N(C)C(C)(C)c3ssc(=S)c3-c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L20 compound treatment 1.571 1.71 1.8 6.4 6.49 1.81 -0.182 -0.173398174157303 -0.0706934117894821 2.0413 0.8002 3210005 TimTec1_000262 NC(=O)[C@H]1[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]3N1C=Cc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L21 compound treatment 1.133 1.27 1.6 4.9 4.99 1.73 3.375 3.3836018258427 0.654598775801875 2.2961 0.9409 1298997 TimTec1_000263 CCOC(=O)c1c(CNc2cccc(c2)C(=O)N)n(C)c3cc(Br)c(OC(=O)C)cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L22 compound treatment 0.143 0.281 0.38 11.857 11.9 1.97 8.929 8.9376018258427 0.793829490491594 1.8125 0.8403 1677367 TimTec1_000264 O=C(Nc1c(cnn1c2ccccc2)C(=O)N3CCCCC3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L23 mock treatment -1.1 -0.962 -1.29 -1.034 -0.946 -0.92 -1.083 -1.0743981741573 -0.438025791913282 -1.5245 -0.9302 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 L24 mock treatment -0.739 -0.601 -0.8 -1.897 -1.81 -1.75 -0.864 -0.855398174157303 -0.34874078497975 -1.6768 -0.8561 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M01 compound treatment -0.143 -0.00531 -0.01 1.8 1.89 1.33 1.563 1.5716018258427 0.505444090573943 1.053 0.7423 1321921 TimTec1_000265 OC1(N(C(=O)Nc2ccccc21)c3ccccc3)C(=O)NCC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M02 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.778 0.786601825842697 0.320692919973945 0.6299 0.8273 3081949 TimTec1_000266 CCC1(C)C/C(=C\C)/C(=C(N)C1(C#N)C#N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M03 compound treatment 0.714 0.852 1.14 3.875 3.96 1.64 0.25 0.258601825842697 0.10543043750406 1.6668 0.8327 1666559 TimTec1_000267 COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccco3)cc2)ncn1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M04 compound treatment -0.125 0.0127 0.02 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.005 0.2394 1006470 TimTec1_000268 C[N+](C)(Cc1ccccc1)Cc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M05 compound treatment 0.125 0.263 0.35 -0.444 -0.356 -0.34 -0.222 -0.213398174157303 -0.0870011756129582 -0.0466 -0.0932 3210006 TimTec1_000269 O=S(N1CCOCC1)c2nc3ccccc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M06 compound treatment -0.222 -0.0843 -0.11 -0.3 -0.212 -0.21 -0.333 -0.324398174157303 -0.132255220223104 -0.26 -0.9664 3081952 TimTec1_000270 S=C(Nc1ccccc1)N=S(c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M07 compound treatment 0.714 0.852 1.14 0.222 0.31 0.3 0.429 0.437601825842697 0.178407680614116 0.9335 0.7839 1489996 TimTec1_000271 COC1OC2COC(OC2CC1O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M08 compound treatment -0.222 -0.0843 -0.11 -0.267 -0.179 -0.17 -0.125 -0.116398174157303 -0.0474548483410286 -0.1926 -0.9075 3210007 TimTec1_000272 O=C(c1ccccc1)c2cc[n+](Cc3ccccn3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M09 compound treatment 2.167 2.3 1.99 2.111 2.2 1.4 0.333 0.341601825842697 0.139269047437773 2.0339 0.8361 3210008 TimTec1_000273 Cc1ccc(/C=C/C(=O)NC(=S)N2CCN(CC2)c3ccc(F)cc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M10 compound treatment 2.0 2.14 1.94 -0.111 -0.0232 -0.02 -0.25 -0.241398174157303 -0.0984166102893915 1.0505 0.5407 1433383 TimTec1_000274 CCCOC(=S)NC1OCC(O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M11 compound treatment -0.046 0.0917 0.12 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1513 0.9528 1720341 TimTec1_000275 O=C(Nc1ccc(cc1)c2ccccc2)C3CC3c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M12 compound treatment 3.143 3.28 2.19 0.857 0.945 0.91 5.167 5.1756018258427 0.722812243861307 2.2108 0.8906 3081955 TimTec1_000276 COc1ccc(/C=C/C(=O)NC(C)(C)C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M13 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.25 -0.241398174157303 -0.0984166102893915 -0.0133 -0.0564 1475730 TimTec1_000277 CCOC(=O)c1nonc1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M14 compound treatment 1.571 1.71 1.8 0.875 0.963 0.93 2.286 2.2946018258427 0.582566840431449 1.9118 0.9077 3082017 TimTec1_000278 Clc1ccc(cc1)C2=NN=C(SC2)N3CCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M15 compound treatment 0.0 0.138 0.18 0.5 0.588 0.57 0.125 0.133601825842697 0.0544686755556971 0.4663 0.7763 1344248 TimTec1_000279 CCN(CC)CCC(O)(C1CCCCC1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M16 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 2.143 2.1516018258427 0.569857227649054 0.6085 0.9085 1532600 TimTec1_000280 Cc1nc2ccccc2cc1C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M17 compound treatment 1.125 1.26 1.59 0.2 0.288 0.28 1.222 1.2306018258427 0.453575794930475 1.3423 0.7993 3210120 TimTec1_000281 COc1ccc(cc1)c2cc(n3nc(cc3n2)C(=O)NCCN4CCOCC4)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M18 compound treatment -0.222 -0.0843 -0.11 -0.417 -0.329 -0.32 0.125 0.133601825842697 0.0544686755556971 -0.2176 -0.6356 1325986 TimTec1_000282 Cc1ccc(o1)C(=O)c2coc3ccc(O)cc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M19 compound treatment -0.125 0.0127 0.02 0.444 0.532 0.51 0.375 0.383601825842697 0.156392199452423 0.3974 0.738 3210121 TimTec1_000283 OCC(CO)(CO)NC=C1C(=O)c2ccccc2C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M20 compound treatment -0.111 0.0267 0.04 -0.273 -0.185 -0.18 -0.125 -0.116398174157303 -0.0474548483410286 -0.1103 -0.5841 1295715 TimTec1_000284 OC(=O)CCCc1cc2cc(Br)ccc2o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M21 compound treatment 0.1 0.238 0.32 0.125 0.213 0.21 0.375 0.383601825842697 0.156392199452423 0.3927 0.9585 3210122 TimTec1_000285 Brc1ccc(/N=C(\c2ccccc2)/c3ccncc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M22 compound treatment -0.222 -0.0843 -0.11 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.138 -0.8025 1536799 TimTec1_000286 Clc1cccc(NC(=O)NCCN2CCCCC2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M23 mock treatment -0.111 0.0267 0.04 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 -0.0243 -0.3698 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 M24 mock treatment -0.3 -0.162 -0.22 0.0 0.0878 0.09 0.308 0.316601825842697 0.1290766950481 -0.0016 -0.0062 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N01 compound treatment -0.25 -0.112 -0.15 0.143 0.231 0.22 0.1 0.108601825842697 0.0442763231660246 0.0679 0.2489 1530149 TimTec1_000287 CCCCN1CCC(CC1)(Nc2ccccc2)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N02 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.095 -0.0863981741573033 -0.0352240254734215 0.073 0.3867 1146434 TimTec1_000288 O=C(COC(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N03 compound treatment 0.0 0.138 0.18 2.333 2.42 1.44 0.0 0.00860182584269665 0.00350691360733426 0.9398 0.6473 1353615 TimTec1_000289 CCOC(=O)c1c(CN(CC)CC)oc2ccc(OC)cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N04 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 1.167 1.1756018258427 0.443821658477335 0.3151 0.6969 1022729 TimTec1_000290 O=C1N(C2c3ccccc3Oc4ccccc24)C(=O)c5ccccc15 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N05 compound treatment 0.429 0.567 0.76 0.25 0.338 0.33 -0.125 -0.116398174157303 -0.0474548483410286 0.5988 0.7245 3082023 TimTec1_000291 O=C1N(/N=C/c2ccccc2)C(=O)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N06 compound treatment 0.429 0.567 0.76 0.4 0.488 0.47 1.429 1.4376018258427 0.486645883289514 0.991 0.9747 3210123 TimTec1_000292 O=C(CSc1ccccn1)Nc2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N07 compound treatment 0.222 0.36 0.48 0.1 0.188 0.18 -0.111 -0.102398174157303 -0.041747131002812 0.3585 0.6951 3082025 TimTec1_000293 Cc1cc(n[nH]1)c2cc(C)[nH]n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N08 compound treatment 1.857 1.99 1.9 -0.4 -0.312 -0.3 0.0 0.00860182584269665 0.00350691360733426 0.9226 0.4803 1617345 TimTec1_000294 CN1CCc2c(C1)c(NCCO)nc3[nH]nc(N)c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N09 compound treatment 1.778 1.92 1.87 -0.3 -0.212 -0.21 0.286 0.294601825842697 0.120107424945189 1.0309 0.5466 1226159 TimTec1_000295 C(Cc1ccncc1)Nc2ccc(OCc3ccccc3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N10 compound treatment 2.286 2.42 2.02 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 1.2748 0.6304 3210124 TimTec1_000296 COc1ccc2c(C)nc(N/C(=N/C(=O)C)/N)nc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N11 compound treatment 1.3 1.44 1.68 0.125 0.213 0.21 1.25 1.2586018258427 0.458373540044795 1.3542 0.7718 1294429 TimTec1_000297 CC(=O)Nc1c(oc2ccc(Br)cc12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N12 compound treatment 1.8 1.94 1.88 0.778 0.866 0.84 7.333 7.3416018258427 0.770305496434346 2.0132 0.9166 3210125 TimTec1_000298 CC1(C)Cc2c(C#N)c(=S)[nH]c(N3CCOCC3)c2CS1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N13 compound treatment 0.25 0.388 0.52 0.375 0.463 0.45 0.25 0.258601825842697 0.10543043750406 0.6188 0.8927 1155921 TimTec1_000299 N#CC(CCN1CCN(CC1)c2ccccc2)(c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N14 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.0774 0.404 1441186 TimTec1_000300 C1CCC(CC1)c2nnc(o2)c3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N15 compound treatment 0.0 0.138 0.18 0.286 0.374 0.36 0.1 0.108601825842697 0.0442763231660246 0.3408 0.8343 3210126 TimTec1_000301 CCC(C)C1=NN(C(=O)c2ccccc2)C(O)(C1)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N16 compound treatment -0.143 -0.00531 -0.01 -0.222 -0.134 -0.13 -0.5 -0.491398174157303 -0.200340134186117 -0.1948 -0.8153 3082032 TimTec1_000302 Cc1ccc(cc1)c2ccc(OC(=O)c3ccccc3F)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N17 compound treatment 0.286 0.424 0.57 0.778 0.866 0.84 -0.25 -0.241398174157303 -0.0984166102893915 0.7542 0.7419 1424431 TimTec1_000303 CC1=CC(C)(C)N(Cc2ccccc2)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N18 compound treatment 0.875 1.01 1.35 1.857 1.94 1.34 0.286 0.294601825842697 0.120107424945189 1.6243 0.8512 3081117 TimTec1_000304 Fc1ccc(/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N19 compound treatment -0.333 -0.195 -0.26 -0.091 -0.00317 0.0 -0.556 -0.547398174157303 -0.223171003538984 -0.2814 -0.8191 3210127 TimTec1_000305 CC(C)C(=O)N1c2ccc(C)cc2-c3c(ssc3=S)C1(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N20 compound treatment 1.857 1.99 1.9 1.75 1.84 1.31 1.125 1.1336018258427 0.43606180569142 2.1047 0.8966 3081119 TimTec1_000306 CCOc1cc(/C=C/2\SCOC2=O)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N21 compound treatment 3.143 3.28 2.19 -0.1 -0.0122 -0.01 -0.046 -0.0373981741573034 -0.0152470147896633 1.2497 0.5702 1693566 TimTec1_000307 CCOC(=O)c1c(C)n(C)c2ccc(O)c(c12)S(=O)(=O)c3ccc(C)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N22 compound treatment -0.111 0.0267 0.04 0.125 0.213 0.21 -0.032 -0.0233981741573034 -0.00953929745144664 0.1341 0.6404 1465551 TimTec1_000308 Fc1ccc(CC(=O)NC2CCCCC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N23 mock treatment -0.273 -0.135 -0.18 -0.125 -0.0372 -0.04 0.143 0.151601825842697 0.0618071692762614 -0.0895 -0.4603 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 N24 mock treatment 0.182 0.32 0.43 0.5 0.588 0.57 0.125 0.133601825842697 0.0544686755556971 0.6068 0.85 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O01 compound treatment 2.375 2.51 2.04 0.667 0.755 0.73 2.0 2.0086018258427 0.556067194301071 1.9204 0.8587 1586093 TimTec1_000309 OC1(N(C(=O)Nc2ccccc21)c3ccccc3)C(=O)N4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O02 compound treatment 1.125 1.26 1.59 0.429 0.517 0.5 0.444 0.452601825842697 0.184523092047919 1.3149 0.7829 1502323 TimTec1_000310 Nc1nc2CCCc2c(c1C#N)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O03 compound treatment 9.571 9.71 2.66 6.125 6.21 1.8 1.5 1.5086018258427 0.496834224667043 2.8621 0.8803 3210128 TimTec1_000311 NC(=N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O04 compound treatment 0.5 0.638 0.85 -0.111 -0.0232 -0.02 0.1 0.108601825842697 0.0442763231660246 0.5048 0.5911 1176923 TimTec1_000312 C[N+](C)(CCC#N)Cc1cccc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O05 compound treatment 2.444 2.58 2.06 2.778 2.87 1.51 -0.1 -0.0913981741573034 -0.037262495951356 2.039 0.7987 3081123 TimTec1_000313 S=C(SN1CCOCC1)N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O06 compound treatment 3.286 3.42 2.21 -0.3 -0.212 -0.21 3.429 3.4376018258427 0.657346948884484 1.5395 0.6638 1002693 TimTec1_000314 COC1OC2COC(OC2C(O)C1O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O07 compound treatment 0.0 0.138 0.18 2.875 2.96 1.53 2.571 2.5796018258427 0.60516642586283 1.3376 0.809 1507393 TimTec1_000315 CCCOC(=S)NC1OCC(OC(=O)C)C(OC(=O)C)C1OC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O08 compound treatment -0.647 -0.509 -0.68 -0.412 -0.324 -0.31 -0.222 -0.213398174157303 -0.0870011756129582 -0.6245 -0.8275 3081125 TimTec1_000316 C(c1ccccc1)c2ccc[n+](Cc3ccccn3)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O09 compound treatment -0.533 -0.395 -0.53 -0.455 -0.367 -0.36 1.0 1.0086018258427 0.411201009194237 -0.2729 -0.36 3210129 TimTec1_000317 Cc1cc(C)n(n1)C(=O)COc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O10 compound treatment -0.062 0.0757 0.1 1.148 1.24 1.12 0.111 0.119601825842697 0.0487609582174805 0.7317 0.6515 1676440 TimTec1_000318 CC12CCC3C(CC=C4CC(CCC34C)OC5CCCCO5)C2CCC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O11 compound treatment -0.125 0.0127 0.02 9.784 9.87 1.93 -0.231 -0.222398174157303 -0.0906704224732404 1.0689 0.5546 1921096 TimTec1_000319 O=C1NC(=O)C2(COC(OC2)c3ccccc3)S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O12 compound treatment 0.235 0.373 0.5 3.625 3.71 1.62 5.875 5.8836018258427 0.74111122622447 1.6498 0.8926 3081128 TimTec1_000320 COc1ccc(/C=C/C(=O)NCc2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O13 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.0315 0.3186 3081129 TimTec1_000321 COc1nonc1NC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O14 compound treatment 0.6 0.738 0.99 0.25 0.338 0.33 1.5 1.5086018258427 0.496834224667043 1.045 0.9074 1215803 TimTec1_000322 CN(C)CCSc1nc2ccccc2c(=O)n1c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O15 compound treatment 0.375 0.513 0.69 5.692 5.78 1.77 -0.125 -0.116398174157303 -0.0474548483410286 1.3925 0.732 1134169 TimTec1_000323 COc1ccc(c2nc3nnc(C)n3[nH]2)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O16 compound treatment 1.556 1.69 1.79 0.889 0.977 0.95 0.333 0.341601825842697 0.139269047437773 1.6603 0.8179 1165035 TimTec1_000324 CCOC(=O)c1c(CN2CCCCC2)n(c3ccccc3)c4ccc(OC(=O)C)cc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O17 compound treatment 1.0 1.14 1.52 1.1 1.19 1.1 3.2 3.2086018258427 0.645267867210868 1.8843 0.95 3210130 TimTec1_000325 CC(=O)Nc1ccc(/N=C/c2ccc(cc2)N3CCOCC3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O18 compound treatment 2.125 2.26 1.98 2.091 2.18 1.39 0.143 0.151601825842697 0.0618071692762614 1.9803 0.819 1656585 TimTec1_000326 OC(=O)C(Cc1ccsc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O19 compound treatment 0.111 0.249 0.33 1.889 1.98 1.35 3.375 3.3836018258427 0.654598775801875 1.3477 0.8784 3081133 TimTec1_000327 CC1(C)CC(=O)C(=CNC(CO)(CO)CO)C(=O)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O20 compound treatment 0.375 0.513 0.69 7.625 7.71 1.86 0.667 0.675601825842697 0.275438875363799 1.6286 0.8138 3210131 TimTec1_000328 CCOC(=O)c1c(CNC(C)C)oc2ccc(OC)cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O21 compound treatment 2.769 2.91 2.12 1.5 1.59 1.24 0.0 0.00860182584269665 0.00350691360733426 1.9454 0.7906 3210132 TimTec1_000329 Cc1ccc(C)c(c1)[C@H]2[C@@H](N3C(C=Cc4ccccc34)C2(C#N)C#N)C(=O)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O22 compound treatment -0.333 -0.195 -0.26 -0.528 -0.44 -0.43 -0.667 -0.658398174157303 -0.26842504814913 -0.5518 -0.9726 1145302 TimTec1_000330 CCOC(=O)c1c(C)n(C2CCCCC2)c3ccc(O)cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O23 mock treatment -0.733 -0.595 -0.8 -0.509 -0.421 -0.41 -0.286 -0.277398174157303 -0.11309359773052 -0.7602 -0.8434 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 O24 mock treatment -0.706 -0.568 -0.76 2.895 2.98 1.53 -0.462 -0.453398174157303 -0.184847758553815 0.3382 0.1968 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P01 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.1313 0.6341 1004729 TimTec1_000331 COC(=O)c1ccccc1C(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P02 compound treatment 1.25 1.39 1.66 0.286 0.374 0.36 0.778 0.786601825842697 0.320692919973945 1.3508 0.7826 3210133 TimTec1_000332 O=C(Oc1cc(OC(=O)c2ccco2)cc(OC(=O)c3ccco3)c1)c4ccco4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P03 compound treatment 0.0 0.138 0.18 0.375 0.463 0.45 0.125 0.133601825842697 0.0544686755556971 0.3965 0.8132 3081813 TimTec1_000333 CCOC(=O)Cc1c(SC)c2ccccc2n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P04 compound treatment 0.333 0.471 0.63 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.4144 0.6527 3081814 TimTec1_000334 CCN(CC)CCOc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P05 compound treatment -0.125 0.0127 0.02 -0.167 -0.0792 -0.08 -0.143 -0.134398174157303 -0.0547933420615929 -0.0661 -0.6904 3210134 TimTec1_000335 O=C(Cc1ccccc1)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P06 compound treatment 7.625 7.76 2.58 9.333 9.42 1.91 3.0 3.0086018258427 0.633728996168941 2.9627 0.9039 1158366 TimTec1_000336 O=C(Nc1ccccc1)C(=S)N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P07 compound treatment 0.786 0.924 1.23 4.909 5.0 1.73 0.333 0.341601825842697 0.139269047437773 1.7898 0.8416 1365315 TimTec1_000337 CCOC(=O)c1c(COC(=O)C)n(C)c2cc(Br)c(OC)cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P08 compound treatment 1.0 1.14 1.52 4.636 4.72 1.71 1.0 1.0086018258427 0.411201009194237 2.1008 0.9045 1268733 TimTec1_000338 Nc1c(N2CCN(CC2)c3ccccc3)c4ccccc4oc1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P09 compound treatment -0.357 -0.219 -0.29 1.556 1.64 1.26 4.667 4.6756018258427 0.707565215970072 0.9661 0.6556 1047274 TimTec1_000339 CC(=O)Nc1ccc(OCc2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P10 compound treatment 6.1 6.24 2.5 45.25 45.3 2.2 6.267 6.2756018258427 0.749925951181844 3.1476 0.9218 1459196 TimTec1_000340 CCSc1nnc-2c(OC3(Nc4ccccc42)C(=O)Nc5ccc(Br)cc53)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P11 compound treatment -0.571 -0.433 -0.58 -0.226 -0.138 -0.13 -0.852 -0.843398174157303 -0.343848455832707 -0.6102 -0.8885 1347458 TimTec1_000341 CCOC(=O)c1oc2ccccc2c1NC(=O)CCN3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P12 compound treatment -0.133 0.00469 0.01 -1.317 -1.23 -1.19 5.9 5.9086018258427 0.741698645616424 -0.2553 -0.1821 1693186 TimTec1_000342 Cc1nn2c(=O)c3CCCc3[nH]c2c1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P13 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1228757 TimTec1_000343 CC1(C)CC(=O)c2c(c([nH]c2C1)c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P14 compound treatment -0.5 -0.362 -0.48 -0.286 -0.198 -0.19 -0.25 -0.241398174157303 -0.0984166102893915 -0.4472 -0.8436 3081883 TimTec1_000344 NCCCc1nc2cc3sc(CCCN)nc3cc2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P15 compound treatment 2.75 2.89 2.12 1.625 1.71 1.28 1.857 1.8656018258427 0.541042896575878 2.2749 0.8975 1650512 TimTec1_000345 CC1=NN(C(=O)Cc2ccccc2)C(O)(C1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P16 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 3081885 TimTec1_000346 N#Cc1ccc(C#N)c(c1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P17 compound treatment -0.333 -0.195 -0.26 0.091 0.179 0.17 -0.286 -0.277398174157303 -0.11309359773052 -0.1161 -0.3484 3081886 TimTec1_000347 Cc1ccc(cc1)C2=C/C(=C/3\OC(=O)c4ccccc34)/C(=O)O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P18 compound treatment 3.9 4.04 2.3 4.769 4.86 1.72 1.444 1.4526018258427 0.488843186618598 2.6011 0.8935 3210253 TimTec1_000348 COC(=O)NC(Nc1ccccc1C(F)(F)F)C(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P19 compound treatment 0.611 0.749 1.0 6.727 6.81 1.82 2.375 2.3836018258427 0.589989291242299 1.9719 0.9116 1111738 TimTec1_000349 Cc1nc(NC(=N)N)nc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P20 compound treatment 2.0 2.14 1.94 9.909 10.0 1.93 3.0 3.0086018258427 0.633728996168941 2.5994 0.9257 1449841 TimTec1_000350 OC(=O)CCN1C(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P21 compound treatment 0.941 1.08 1.44 1.875 1.96 1.34 4.455 4.4636018258427 0.700379820593603 2.0128 0.9622 1530469 TimTec1_000351 O=C(CSc1nc2ccccc2s1)NC3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P22 compound treatment 6.188 6.33 2.5 4.5 4.59 1.7 4.778 4.7866018258427 0.711145454906936 2.8359 0.9127 1494539 TimTec1_000352 CCCN(CCC)C(=O)c1cnn(c1NC(=O)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P23 mock treatment -0.273 -0.135 -0.18 -0.516 -0.428 -0.41 -0.625 -0.616398174157303 -0.25130189613448 -0.4889 -0.9448 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2063 P24 mock treatment -0.472 -0.334 -0.45 -1.7 -1.61 -1.56 -0.556 -0.547398174157303 -0.223171003538984 -1.2881 -0.7859 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A01 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 -0.385 -0.376398174157303 -0.153455313193623 -0.1194 -0.3539 3081276 TimTec1_000705 CN(C)C(=O)c1cc(Cl)ccc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A02 compound treatment 0.429 0.567 0.76 3.0 3.09 1.54 1.5 1.5086018258427 0.496834224667043 1.6161 0.9024 1727664 TimTec1_000706 Cc1cccc(NC(=O)c2cnn(c2NC(=O)c3ccco3)c4ccccc4)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A03 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 0.429 0.437601825842697 0.178407680614116 0.3383 0.9948 1225534 TimTec1_000707 O=C(CC(c1ccccc1)c2ccccc2)N3CCOCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A04 compound treatment 0.571 0.709 0.95 -0.143 -0.0552 -0.05 1.625 1.6336018258427 0.513550442571641 0.8126 0.7532 3211034 TimTec1_000708 COC(=O)CSc1nc(ccc1C#N)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A05 compound treatment -0.038 0.0997 0.13 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 0.1516 0.9235 1669652 TimTec1_000709 O=C(CSc1nc2ccccc2o1)OCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A06 compound treatment -0.25 -0.112 -0.15 -0.3 -0.212 -0.21 0.0 0.00860182584269665 0.00350691360733426 -0.2033 -0.7988 1013954 TimTec1_000710 COC(=O)c1cccc(c1)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A07 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.0581 0.3003 1089954 TimTec1_000711 OC(=O)c1ccc(Oc2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A08 compound treatment 0.875 1.01 1.35 0.4 0.488 0.47 -0.333 -0.324398174157303 -0.132255220223104 0.9779 0.6792 1005718 TimTec1_000712 OC(=O)CCC(=O)OCc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A09 compound treatment 1.25 1.39 1.66 -0.19 -0.102 -0.1 0.0 0.00860182584269665 0.00350691360733426 0.9016 0.5431 1474924 TimTec1_000713 CN(C)Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A10 compound treatment 0.5 0.638 0.85 0.125 0.213 0.21 -0.125 -0.116398174157303 -0.0474548483410286 0.5837 0.6646 3211035 TimTec1_000714 Oc1cccc(/N=C/c2cc(Br)ccc2O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A11 compound treatment 1.333 1.47 1.7 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 1.1004 0.6439 3081282 TimTec1_000715 Cc1ccc(O)c(c1)C2=Nc3ccccc3N=C(C2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A12 compound treatment 1.75 1.89 1.86 0.714 0.802 0.78 2.0 2.0086018258427 0.556067194301071 1.844 0.8814 1433969 TimTec1_000716 Cc1cccc(c1)C(=O)NN(c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A13 compound treatment 0.095 0.233 0.31 -0.5 -0.412 -0.4 -0.633 -0.624398174157303 -0.254563448899175 -0.1978 -0.3492 1483255 TimTec1_000717 CC(=O)Nc1cccc2ncccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A14 compound treatment 0.143 0.281 0.38 1.8 1.89 1.33 0.154 0.162601825842697 0.0662918043277173 1.0202 0.7397 1158197 TimTec1_000718 COc1ccc(cc1)C(=O)Nc2ccc(C)c(C)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A15 compound treatment -0.208 -0.0703 -0.09 2.909 3.0 1.53 1.4 1.4086018258427 0.482326928496085 1.1089 0.6891 3211036 TimTec1_000719 C/C(=N\n1cnnc1)/CC(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A16 compound treatment -0.125 0.0127 0.02 0.3 0.388 0.38 0.25 0.258601825842697 0.10543043750406 0.2875 0.7363 1075886 TimTec1_000720 FC(F)(F)c1cccc(NS(=O)(=O)c2ccccc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A17 compound treatment 0.0 0.138 0.18 -0.5 -0.412 -0.4 -0.333 -0.324398174157303 -0.132255220223104 -0.2005 -0.4369 1922764 TimTec1_000721 OC(=O)c1cc(/N=C/c2ccccc2O)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A18 compound treatment 0.125 0.263 0.35 0.1 0.188 0.18 0.111 0.119601825842697 0.0487609582174805 0.3359 0.843 1340286 TimTec1_000722 COc1ccc(cc1)S(=O)(=O)Nc2cc(C)cc(C)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A19 compound treatment 0.444 0.582 0.78 -0.182 -0.0942 -0.09 1.182 1.1906018258427 0.44652655657817 0.6541 0.7257 1715796 TimTec1_000723 CCOC(=O)c1c(CSc2nc(C)ccc2C#N)oc3ccc(OC(=O)C)cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A20 compound treatment -0.091 0.0467 0.06 -0.25 -0.162 -0.16 -0.3 -0.291398174157303 -0.118801315068737 -0.1232 -0.5965 3211037 TimTec1_000724 COC(=O)C1=C(N)C(=c2s/c(=C/c3ccccc3)/c(=O)n2C1c4ccccc4)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A21 compound treatment 0.625 0.763 1.02 0.4 0.488 0.47 0.5 0.508601825842697 0.207353961400786 0.9811 0.8586 3081301 TimTec1_000725 NC1=C(C#N)[C@@H]([C@H](S1)C(=O)c2ccccc2)c3ccc(Br)c(F)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A22 compound treatment 0.111 0.249 0.33 0.143 0.231 0.22 -0.222 -0.213398174157303 -0.0870011756129582 0.2707 0.6605 1561863 TimTec1_000726 O=C(Nc1nc(nc2CCCC(=O)c12)c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A23 mock treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.0976 -0.6428 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 A24 mock treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 -0.1333 -0.476 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B01 compound treatment 0.5 0.638 0.85 0.286 0.374 0.36 0.0 0.00860182584269665 0.00350691360733426 0.7032 0.7593 3081303 TimTec1_000727 Cc1cccc[n+]1C2[C@H](C(=C(S)N[C@]2(C)O)C#N)c3cccnc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B02 compound treatment 0.143 0.281 0.38 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.3376 0.7887 3211038 TimTec1_000728 CC1C(CC(C(=O)O)C1(C)C)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B03 compound treatment -0.143 -0.00531 -0.01 -0.385 -0.297 -0.29 -0.125 -0.116398174157303 -0.0474548483410286 -0.1976 -0.6775 3211039 TimTec1_000729 CC1=COC=C(/C=N/Cc2ccccc2)N1c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B04 compound treatment 1.5 1.64 1.77 -0.182 -0.0942 -0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.9181 0.5179 3081306 TimTec1_000730 O=C(CSC#N)c1cccs1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B05 compound treatment 0.889 1.03 1.37 0.5 0.588 0.57 1.111 1.1196018258427 0.433412246022565 1.3712 0.886 1225786 TimTec1_000731 COc1cccc2c1N(C3CC(C)CCC3C2(C)C)C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B06 compound treatment 0.571 0.709 0.95 -0.125 -0.0372 -0.04 1.0 1.0086018258427 0.411201009194237 0.7636 0.7389 1605606 TimTec1_000732 c1ccc(nc1)c2ccc3ccccc3n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B07 compound treatment -0.111 0.0267 0.04 -0.083 0.00483 0.0 -0.2 -0.191398174157303 -0.0780319055100464 -0.0218 -0.2531 1478193 TimTec1_000733 CCC(=O)Nc1ncc2C(=O)CC(C)(C)Cc2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B08 compound treatment 0.0 0.138 0.18 0.778 0.866 0.84 0.125 0.133601825842697 0.0544686755556971 0.6217 0.7229 3081309 TimTec1_000734 COc1ccc(cc1)/C(=N/O)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B09 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 0.75 0.758601825842697 0.309277485297512 0.5968 0.9357 3211040 TimTec1_000735 CCOC(=O)Cc1n[nH]c(CC(=O)OCC)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B10 compound treatment 4.25 4.39 2.34 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 1.4321 0.6112 3081311 TimTec1_000736 Nc1ccc2nn(nc2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B11 compound treatment 2.0 2.14 1.94 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 1.1015 0.5676 1090166 TimTec1_000737 CN(C)c1c(C)n(C)n(c2ccccc2)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B12 compound treatment 3.333 3.47 2.22 3.75 3.84 1.63 9.6 9.6086018258427 0.801950004369535 2.6874 0.9362 3081313 TimTec1_000738 CCOc1ccc(cc1)C(=O)N2CCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B13 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.091 0.0996018258426967 0.0406070763057424 0.1168 0.6151 3211041 TimTec1_000739 COc1cccc(/C=N/n2cnnc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B14 compound treatment -0.143 -0.00531 -0.01 -0.182 -0.0942 -0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.107 -0.8475 3211042 TimTec1_000740 C[N+]1(C/C=C\2/COCO2)CCCCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B15 compound treatment 0.5 0.638 0.85 0.444 0.532 0.51 1.286 1.2946018258427 0.464383901072746 1.0576 0.9624 1498488 TimTec1_000741 COc1ccc(CC(=O)NC2CCCCC2)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B16 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 1.5 1.5086018258427 0.496834224667043 0.3802 0.7169 3211043 TimTec1_000742 OC(=O)c1cc(/C=N/n2cnnc2)c3OCOCc3c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B17 compound treatment 0.286 0.424 0.57 0.143 0.231 0.22 0.4 0.408601825842697 0.166584551842096 0.5522 0.8748 3211044 TimTec1_000743 Cc1nc(cs1)C2C(Oc3c(O)c(O)ccc3C2=O)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B18 compound treatment 0.625 0.763 1.02 0.067 0.155 0.15 1.333 1.3416018258427 0.471975266675781 0.9477 0.8361 3081317 TimTec1_000744 OC(CN1CC2CC(C1)c3cccc(=O)n3C2)/C=N/n4cnnc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B19 compound treatment 0.75 0.888 1.19 1.5 1.59 1.24 0.182 0.190601825842697 0.0777072390041506 1.447 0.8415 3081354 TimTec1_000745 C(/C=C\c1ccccc1)N2CCN(Cn3nnc4ccccc34)CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B20 compound treatment 0.125 0.263 0.35 0.333 0.421 0.41 0.125 0.133601825842697 0.0544686755556971 0.4694 0.8683 3081321 TimTec1_000746 CC(CN1CC2CC(C1)c3cccc(=O)n3C2)SC(=N)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B21 compound treatment 0.846 0.984 1.31 1.571 1.66 1.26 -0.047 -0.0383981741573034 -0.0156547088852502 1.4795 0.8113 1281576 TimTec1_000747 CN(C1CCCCC1)S(=O)(=O)c2ccc(NC(=O)C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B22 compound treatment 1.75 1.89 1.86 0.0 0.0878 0.09 0.571 0.579601825842697 0.236300242187456 1.2602 0.6709 1293326 TimTec1_000748 CC1(C)CC(=O)C2=C(C1)Nc3ccc4ccccc4c3C2c5cccnc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B23 mock treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.003 0.0255 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 B24 mock treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.385 -0.376398174157303 -0.153455313193623 0.1366 0.4323 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C01 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 0.25 0.258601825842697 0.10543043750406 0.2428 0.6591 3081323 TimTec1_000749 CC1CCN(CC1)C(=O)c2cc(Cl)ccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C02 compound treatment 0.5 0.638 0.85 0.143 0.231 0.22 1.375 1.3836018258427 0.478526655735825 0.8975 0.895 1165155 TimTec1_000750 CCN(CC)C(=O)c1cnn(c1NC(=O)c2ccco2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C03 compound treatment 0.125 0.263 0.35 0.357 0.445 0.43 0.25 0.258601825842697 0.10543043750406 0.5123 0.9057 3081325 TimTec1_000751 CCN(CC)c1ccc(/C=N/O)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C04 compound treatment 3.857 3.99 2.29 0.0 0.0878 0.09 133.0 133.008601825843 0.982638405665164 1.9412 0.7772 1058529 TimTec1_000752 OC(=O)c1ccccc1N2C(=O)c3ccccc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C05 compound treatment 3.375 3.51 2.23 2.636 2.72 1.49 0.7 0.708601825842697 0.288892780518166 2.3146 0.8582 1643767 TimTec1_000753 CSc1nc2ccccc2n1CC(=O)Nc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C06 compound treatment -0.125 0.0127 0.02 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 -0.1252 -0.5262 1016928 TimTec1_000754 CC(C)CNC(=O)c1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C07 compound treatment 1.273 1.41 1.67 2.0 2.09 1.37 0.583 0.591601825842697 0.241192571334499 1.895 0.8717 3211045 TimTec1_000755 Cc1ccc(C)n1c2ccc(cc2)C(=O)OCC(=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C08 compound treatment 0.222 0.36 0.48 0.769 0.857 0.83 0.25 0.258601825842697 0.10543043750406 0.8175 0.8474 1586419 TimTec1_000756 CC1CC2OC(C)(C)OC2C(OC(=O)c3ccccc3)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C09 compound treatment -0.273 -0.135 -0.18 -0.417 -0.329 -0.32 0.0 0.00860182584269665 0.00350691360733426 -0.2864 -0.7815 1233022 TimTec1_000757 CC(C)CCOc1ccccc1C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C10 compound treatment 1.5 1.64 1.77 -0.667 -0.579 -0.56 -0.308 -0.299398174157303 -0.122062867833432 0.6267 0.3371 3081330 TimTec1_000758 Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C11 compound treatment -0.059 0.0787 0.11 1.818 1.91 1.33 0.333 0.341601825842697 0.139269047437773 0.909 0.6777 3211046 TimTec1_000759 FC(F)(F)c1cc(no1)c2ccc3ccccc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C12 compound treatment 0.333 0.471 0.63 2.857 2.94 1.53 2.8 2.8086018258427 0.621124280706909 1.6023 0.909 3081332 TimTec1_000760 Cc1cccc(c1)C(=O)N(CC#N)CC#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C13 compound treatment 0.714 0.852 1.14 0.429 0.517 0.5 0.714 0.722601825842697 0.294600497856383 1.1163 0.8735 3211047 TimTec1_000761 O=C(NN1C(=O)c2ccccc2C1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C14 compound treatment 0.286 0.424 0.57 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.3377 0.5923 1022870 TimTec1_000762 O=C(NCc1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C15 compound treatment 0.875 1.01 1.35 -0.333 -0.245 -0.24 0.125 0.133601825842697 0.0544686755556971 0.676 0.4914 3211048 TimTec1_000763 C(=N/c1cccnc1)\c2c[nH]c3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C16 compound treatment 0.0 0.138 0.18 0.625 0.713 0.69 -0.25 -0.241398174157303 -0.0984166102893915 0.4479 0.6212 1045873 TimTec1_000764 O=S(=O)(NCCc1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C17 compound treatment 0.625 0.763 1.02 0.273 0.361 0.35 0.9 0.908601825842697 0.370431599635547 1.0042 0.8812 3211049 TimTec1_000765 Cc1c(/N=C/c2cccc(C)c2)c(=O)n(c3ccccc3)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C18 compound treatment 0.875 1.01 1.35 0.333 0.421 0.41 0.5 0.508601825842697 0.207353961400786 1.1365 0.7954 1634239 TimTec1_000766 O=C(CCCC(=O)Nc1cccc2ccccc12)Nc3cccc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C19 compound treatment 0.667 0.805 1.08 1.455 1.54 1.23 1.4 1.4086018258427 0.482326928496085 1.6084 0.9449 3081336 TimTec1_000767 O=C(CSc1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C20 compound treatment -0.125 0.0127 0.02 0.556 0.644 0.62 -0.125 -0.116398174157303 -0.0474548483410286 0.3423 0.5473 1173423 TimTec1_000768 CCOC(=O)C1=C(C(=O)c2ccccc2)C3(C(=O)Nc4ccccc43)C(=C(N)O1)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C21 compound treatment 2.5 2.64 2.07 0.0 0.0878 0.09 1.0 1.0086018258427 0.411201009194237 1.4805 0.7016 1130405 TimTec1_000769 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C32CCN(Cc4ccccc4)CC3)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C22 compound treatment 0.182 0.32 0.43 0.182 0.27 0.26 0.125 0.133601825842697 0.0544686755556971 0.429 0.8515 3211050 TimTec1_000770 Cc1cc(c2c(n1)sc3c(=O)[nH]c(C)nc32)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C23 mock treatment -0.769 -0.631 -0.84 0.125 0.213 0.21 -0.25 -0.241398174157303 -0.0984166102893915 -0.4251 -0.4862 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 C24 mock treatment -0.643 -0.505 -0.68 0.111 0.199 0.19 -0.615 -0.606398174157303 -0.247224955178611 -0.4216 -0.5662 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D01 compound treatment 0.778 0.916 1.22 -0.1 -0.0122 -0.01 0.222 0.230601825842697 0.0940150028276267 0.7542 0.6143 1332544 TimTec1_000771 CCCN1CCC2(CC1)C(C#N)C(=O)NC(=C2C#N)S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D02 compound treatment 5.429 5.57 2.45 1.333 1.42 1.19 1.5 1.5086018258427 0.496834224667043 2.3869 0.8624 1267101 TimTec1_000772 CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D03 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 -0.0288 -0.0958 3211051 TimTec1_000773 C(/N=C/C1=CSC=CN1c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D04 compound treatment 5.625 5.76 2.47 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 1.4744 0.5977 1527522 TimTec1_000774 S=c1n(CN2CCCCC2)nc(c3ccccc3)n1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D05 compound treatment 1.5 1.64 1.77 2.929 3.02 1.54 0.625 0.633601825842697 0.258315723349149 2.0564 0.8729 1323715 TimTec1_000775 CC1C=C(C)C2C(C)C1COC2c3ccc(OC(=O)NC4CCCCC4)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D06 compound treatment 2.938 3.08 2.16 3.714 3.8 1.63 10.5 10.5086018258427 0.81161599894512 2.6529 0.9406 1445377 TimTec1_000776 CC12CCC(C(=O)CO)C2(C)CCC3(C)C4(C)CCC(=O)C=C4CCC13C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D07 compound treatment 0.529 0.667 0.89 0.444 0.532 0.51 2.0 2.0086018258427 0.556067194301071 1.1329 0.9684 3209076 TimTec1_000777 FC(F)(F)c1cc(nc2cc(nn12)C(=O)N(Cc3ccccc3)Cc4ccccc4)c5ccco5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D08 compound treatment 2.286 2.42 2.02 6.833 6.92 1.83 4.2 4.2086018258427 0.691070267724766 2.6199 0.9325 1519326 TimTec1_000778 CCOC(=O)C1=C(CC2=C1CCCC2)NC(=S)Nc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D09 compound treatment 8.941 9.08 2.64 2.75 2.84 1.51 7.727 7.7356018258427 0.776771538434544 2.8446 0.9061 1679838 TimTec1_000779 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D10 compound treatment -0.541 -0.403 -0.54 0.4 0.488 0.47 7.0 7.0086018258427 0.764429664976226 0.4028 0.3844 1574797 TimTec1_000780 CCCC(=O)Nc1ccc(N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D11 compound treatment -1.172 -1.03 -1.38 -1.148 -1.06 -1.03 -0.958 -0.949398174157303 -0.387064029964919 -1.6144 -0.9147 3209077 TimTec1_000781 CCOC(=O)c1c(NC(=O)OC)sc2CCCCc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D12 compound treatment 2.778 2.92 2.13 0.425 0.513 0.5 1.294 1.3026018258427 0.465696104670104 1.7829 0.7987 1560316 TimTec1_000782 CCOC(=O)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D13 compound treatment 1.222 1.36 1.64 0.1 0.188 0.18 0.5 0.508601825842697 0.207353961400786 1.1734 0.7043 3081341 TimTec1_000783 Nc1nc(nc(n1)C(F)(F)F)N(Cc2ccccc2)Cc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D14 compound treatment -0.375 -0.237 -0.32 -0.25 -0.162 -0.16 -0.667 -0.658398174157303 -0.26842504814913 -0.4288 -0.9652 3209078 TimTec1_000784 Cc1ccoc1CC[N+](C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D15 compound treatment 0.0 0.138 0.18 0.333 0.421 0.41 -0.091 -0.0823981741573033 -0.0335932490910739 0.3221 0.7184 1672714 TimTec1_000785 COc1ccccc1CC(=O)N(CC=C)CC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D16 compound treatment 3.143 3.28 2.19 4.889 4.98 1.72 5.75 5.7586018258427 0.738118859178886 2.6871 0.9315 3209079 TimTec1_000786 C1COc2cccc(/C=N\n3cnnc3)c2OC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D17 compound treatment 0.5 0.638 0.85 0.6 0.688 0.67 0.333 0.341601825842697 0.139269047437773 0.9571 0.8775 3209080 TimTec1_000787 CCC(O)c1ccc2c(=O)c(coc2c1)c3ccccc3F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D18 compound treatment 3.889 4.03 2.3 3.091 3.18 1.56 1.182 1.1906018258427 0.44652655657817 2.4837 0.8833 3209081 TimTec1_000788 Cc1c(/N=C/C(O)CN2CC3CC(C2)c4cccc(=O)n4C3)c(=O)n(c5ccccc5)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D19 compound treatment 0.333 0.471 0.63 -0.333 -0.245 -0.24 0.333 0.341601825842697 0.139269047437773 0.3066 0.4465 3081342 TimTec1_000789 CC(C)Cc1ccc(/C=C/C(=O)N2CCCC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D20 compound treatment 16.286 16.4 2.82 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 1.5882 0.5629 3081343 TimTec1_000790 CC(=O)N1CCCCC1c2cccnc2.[O-][N+](=O)O[Ag] 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D21 compound treatment 7.111 7.25 2.56 0.727 0.815 0.79 0.5 0.508601825842697 0.207353961400786 2.0524 0.7643 1588159 TimTec1_000791 CS(=O)(=O)Nc1ccc2CCc3cccc1c32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D22 compound treatment -0.154 -0.0163 -0.02 -0.4 -0.312 -0.3 -0.167 -0.158398174157303 -0.0645780003556786 -0.2244 -0.7242 1287290 TimTec1_000792 COC(=O)c1c(C)nc(C)c2c(=O)oc3ccccc3c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D23 mock treatment -0.625 -0.487 -0.65 -0.385 -0.297 -0.29 -0.687 -0.678398174157303 -0.276578930060868 -0.7019 -0.9188 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 D24 mock treatment -0.833 -0.695 -0.93 -0.75 -0.662 -0.64 -0.643 -0.634398174157303 -0.258640389855044 -1.0561 -0.9117 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E01 compound treatment 0.034 0.172 0.23 1.9 1.99 1.35 1.218 1.2266018258427 0.452881355571326 1.1733 0.8136 1535367 TimTec1_000793 CCC(C)c1ccc(NC(=O)c2ccc(cc2)N(CC)CC)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E02 compound treatment 0.286 0.424 0.57 1.0 1.09 1.05 0.111 0.119601825842697 0.0487609582174805 0.9633 0.8048 1215550 TimTec1_000794 CC(C)(C)C(=O)Nc1ccccc1C(=O)N2CCN(Cc3ccccc3)CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E03 compound treatment -0.583 -0.445 -0.6 0.917 1.0 0.97 0.444 0.452601825842697 0.184523092047919 0.3246 0.2809 1689344 TimTec1_000795 Clc1ccc(cc1)C(=O)COC(=O)c2cccc(NC(=O)Cc3ccccc3)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E04 compound treatment 0.125 0.263 0.35 -0.3 -0.212 -0.21 -0.143 -0.134398174157303 -0.0547933420615929 0.0525 0.1279 3209082 TimTec1_000796 O(c1ccccc1)c2ccc(/C=N/c3ccccc3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E05 compound treatment 0.444 0.582 0.78 0.2 0.288 0.28 0.111 0.119601825842697 0.0487609582174805 0.638 0.771 3081345 TimTec1_000797 NC(CSCc1oc(cc1C(=O)O)c2ccccc2)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E06 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.125 0.133601825842697 0.0544686755556971 0.1248 0.6456 1921518 TimTec1_000798 COc1ccc(NC(=O)/C=C/c2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E07 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.4026 0.7546 1601233 TimTec1_000799 OC(=O)C1C(C2CCC1C2)C(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E08 compound treatment -0.3 -0.162 -0.22 0.111 0.199 0.19 0.1 0.108601825842697 0.0442763231660246 0.0115 0.039 3081347 TimTec1_000800 CCOC1(C)OC2CCC(CC)OC2O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E09 compound treatment 0.25 0.388 0.52 0.455 0.543 0.53 1.222 1.2306018258427 0.453575794930475 0.8645 0.9979 3082473 TimTec1_000801 CCc1ccc(cc1)C(=O)CSc2nnc(c3cccc(OC)c3)n2CC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E10 compound treatment -0.069 0.0687 0.09 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.0705 0.5159 3082474 TimTec1_000802 COc1cc(/N=C/c2cc3cccc(C)c3nc2Cl)c(OC)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E11 compound treatment 0.714 0.852 1.14 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.6386 0.5606 3209083 TimTec1_000803 CCCC[n+]1cc(nc(n1)N2CCCCC2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E12 compound treatment 0.429 0.567 0.76 0.333 0.421 0.41 0.0 0.00860182584269665 0.00350691360733426 0.6746 0.7843 3209084 TimTec1_000804 O=C(Cc1ccccc1)NC2CCCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E13 compound treatment 0.105 0.243 0.32 -0.082 0.00583 0.01 4.972 4.9806018258427 0.717126889425254 0.6046 0.7681 1914322 TimTec1_000805 Clc1ccc(/N=C/c2c[nH]c3ccccc23)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E14 compound treatment -0.143 -0.00531 -0.01 -0.182 -0.0942 -0.09 0.211 0.219601825842697 0.0895303677761708 -0.0051 -0.0395 1916639 TimTec1_000806 O=C(c1ccccc1)n2cnc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E15 compound treatment -0.2 -0.0623 -0.08 1.364 1.45 1.2 0.778 0.786601825842697 0.320692919973945 0.8286 0.6667 1607222 TimTec1_000807 COc1ccc(cc1)C2(Cc3nc4ccccc4[nH]3)C(=O)c5ccccc5C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E16 compound treatment 0.143 0.281 0.38 1.222 1.31 1.15 0.625 0.633601825842697 0.258315723349149 1.0278 0.833 1418431 TimTec1_000808 O=S(=O)(NC(c1ccccc1)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E17 compound treatment 0.0 0.138 0.18 -0.4 -0.312 -0.3 -0.2 -0.191398174157303 -0.0780319055100464 -0.1133 -0.3126 3082475 TimTec1_000809 Fc1ccc(/C=N/c2ccc(I)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E18 compound treatment -0.154 -0.0163 -0.02 0.333 0.421 0.41 2.0 2.0086018258427 0.556067194301071 0.5437 0.7883 1450437 TimTec1_000810 COC(=O)c1cc(NS(=O)(=O)c2ccccc2)cc(c1)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E19 compound treatment 0.3 0.438 0.59 0.0 0.0878 0.09 0.444 0.452601825842697 0.184523092047919 0.4934 0.7967 1573675 TimTec1_000811 O=C(C1c2ccccc2Oc3ccccc13)N4CCCc5ccccc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E20 compound treatment -0.3 -0.162 -0.22 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 -0.125 -0.576 1156098 TimTec1_000812 NC1=C(C(=O)OCc2ccccc2)C3(C(=O)Nc4ccc(Br)cc43)C5=C(O1)C(=O)CCC5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E21 compound treatment 0.429 0.567 0.76 2.0 2.09 1.37 1.143 1.1516018258427 0.439421637483915 1.4836 0.9111 1774639 TimTec1_000813 [O-][n+]1onc2c3cc([nH]c3ccc12)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E22 compound treatment 0.333 0.471 0.63 0.125 0.213 0.21 0.143 0.151601825842697 0.0618071692762614 0.5179 0.7789 1601319 TimTec1_000814 CCOc1ccc(cc1)C2(C)CC(C)(C)Nc3ccccc32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E23 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.0273 0.2657 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 E24 mock treatment -0.5 -0.362 -0.48 -0.286 -0.198 -0.19 0.0 0.00860182584269665 0.00350691360733426 -0.3884 -0.7455 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F01 compound treatment 0.0 0.138 0.18 1.125 1.21 1.11 0.0 0.00860182584269665 0.00350691360733426 0.748 0.666 3209085 TimTec1_000815 Oc1n[nH]c(c1C(C(C#N)C#N)c2ccsc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F02 compound treatment 0.143 0.281 0.38 -0.222 -0.134 -0.13 -0.333 -0.324398174157303 -0.132255220223104 0.0653 0.1559 1492048 TimTec1_000816 C(C1NCC=N1)c2cccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F03 compound treatment 0.8 0.938 1.25 0.889 0.977 0.95 0.625 0.633601825842697 0.258315723349149 1.4189 0.8916 3209086 TimTec1_000817 O=c/1[nH]c2ccccc2[nH]\c1=N/C(=S)Nc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F04 compound treatment -0.143 -0.00531 -0.01 -0.385 -0.297 -0.29 0.0 0.00860182584269665 0.00350691360733426 -0.1682 -0.5843 1173360 TimTec1_000818 COc1ccc(cc1OC)C(=O)NC(CO)(CO)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F05 compound treatment 0.571 0.709 0.95 0.0 0.0878 0.09 0.727 0.735601825842697 0.299900521099013 0.7692 0.7713 1399424 TimTec1_000819 C1C2C(Oc3ccccc3C2Oc4ccccc14)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F06 compound treatment 1.286 1.42 1.67 0.5 0.588 0.57 0.5 0.508601825842697 0.207353961400786 1.4151 0.7947 1110045 TimTec1_000820 CN(C1CCCCC1)S(=O)(=O)c2ccc(N)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F07 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.0903 0.8822 3209087 TimTec1_000821 CC(C)C1=C2CCCCC2NC(=O)N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F08 compound treatment 0.556 0.694 0.93 0.667 0.755 0.73 1.125 1.1336018258427 0.43606180569142 1.2091 0.9606 1005088 TimTec1_000822 COC(=O)c1cc(C(=O)OC)c(cc1C(=O)OC)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F09 compound treatment 1.444 1.58 1.75 2.25 2.34 1.42 0.429 0.437601825842697 0.178407680614116 1.9331 0.8554 1428753 TimTec1_000823 CC(=O)Nc1ccc(cc1)S(=O)(=O)n2cnc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F10 compound treatment 1.333 1.47 1.7 0.25 0.338 0.33 1.625 1.6336018258427 0.513550442571641 1.4648 0.8127 1121309 TimTec1_000824 CCCC(=O)Nc1cccc(N)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F11 compound treatment 2.25 2.39 2.01 0.875 0.963 0.93 0.625 0.633601825842697 0.258315723349149 1.847 0.8285 1703558 TimTec1_000825 NC1=C(C#N)C2=CCCCC2C3(C(=O)N(Cc4ccccc4)c5ccccc53)C1(C#N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F12 compound treatment -0.182 -0.0443 -0.06 1.429 1.52 1.22 4.0 4.0086018258427 0.683195872886673 1.0643 0.7607 1304433 TimTec1_000826 CN(C)CC#CC1(O)CCCCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F13 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.417 -0.408398174157303 -0.166501524252404 -0.0526 -0.194 3209088 TimTec1_000827 CN(C)c1ccc(/C=C/2\CSC(=S)NC2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F14 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.062 -0.0533981741573034 -0.0217701203190537 0.0729 0.3862 3082476 TimTec1_000828 CC/1(OCO\C1=C/C[N+](C)(C)C)C=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F15 compound treatment 0.125 0.263 0.35 0.375 0.463 0.45 0.0 0.00860182584269665 0.00350691360733426 0.4635 0.8141 3209089 TimTec1_000829 COc1ccccc1CC(=O)N2CCCC(C)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F16 compound treatment -0.286 -0.148 -0.2 -0.385 -0.297 -0.29 -0.3 -0.291398174157303 -0.118801315068737 -0.3492 -0.9461 3082477 TimTec1_000830 C(=N/n1cnnc1)\c2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F17 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 1.1 1.1086018258427 0.431307688867198 0.2803 0.576 1177709 TimTec1_000831 CCc1cc(c2n[nH]cc2c3nc(C)cs3)c(O)cc1OC(C)C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F18 compound treatment 0.0 0.138 0.18 -0.714 -0.626 -0.61 -0.107 -0.0983981741573033 -0.0401163546204644 -0.2669 -0.4205 3082478 TimTec1_000832 Cc1c(/N=C\C2CCCN3CCCCC23)c(=O)n(c4ccccc4)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F19 compound treatment -0.125 0.0127 0.02 0.143 0.231 0.22 0.3 0.308601825842697 0.125815142283405 0.2115 0.8227 3209090 TimTec1_000833 COc1cc(Br)cc(CNc2cc(C)on2)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F20 compound treatment 0.0 0.138 0.18 2.188 2.28 1.41 0.333 0.341601825842697 0.139269047437773 1.0021 0.7002 3209091 TimTec1_000834 O=C(/C=C/c1ccccc1)N2CCCCC2c3cccnc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F21 compound treatment 2.667 2.8 2.1 -0.3 -0.212 -0.21 0.5 0.508601825842697 0.207353961400786 1.2157 0.5724 3082479 TimTec1_000835 COc1ccc(NC(=S)SC)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F22 compound treatment 2.571 2.71 2.08 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 1.2835 0.6153 1375719 TimTec1_000836 CCCC1=C(C(NC(=O)N1)c2cc(Br)c(O)c(OC)c2)C(=O)OCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F23 mock treatment 1.0 1.14 1.52 -0.125 -0.0372 -0.04 -0.222 -0.213398174157303 -0.0870011756129582 0.807 0.5296 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 F24 mock treatment -0.25 -0.112 -0.15 0.625 0.713 0.69 -0.125 -0.116398174157303 -0.0474548483410286 0.2844 0.4018 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G01 compound treatment 0.5 0.638 0.85 -0.1 -0.0122 -0.01 0.222 0.230601825842697 0.0940150028276267 0.5396 0.6292 1641121 TimTec1_000837 CCC(C)NC(=O)c1ccc(cc1)N(CC)CC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G02 compound treatment 0.286 0.424 0.57 -0.143 -0.0552 -0.05 0.429 0.437601825842697 0.178407680614116 0.3992 0.6695 1504788 TimTec1_000838 Clc1cccc(c1)c2nc3n(ncc3c(=O)o2)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G03 compound treatment 0.0 0.138 0.18 0.762 0.85 0.82 -0.375 -0.366398174157303 -0.149378372237754 0.4951 0.5782 1392995 TimTec1_000839 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G04 compound treatment 2.833 2.97 2.14 2.25 2.34 1.42 1.667 1.6756018258427 0.518847505010571 2.3555 0.8991 1261047 TimTec1_000840 O=C1NC(C(N1)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G05 compound treatment 3.0 3.14 2.17 4.909 5.0 1.73 3.833 3.8416018258427 0.676188672555905 2.6381 0.9251 3082481 TimTec1_000841 Sc1nccn1CCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G06 compound treatment 1.286 1.42 1.67 1.375 1.46 1.2 1.286 1.2946018258427 0.464383901072746 1.9286 0.9129 1044409 TimTec1_000842 O=C(Nc1ccccc1)C(c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G07 compound treatment 1.5 1.64 1.77 3.0 3.09 1.54 0.2 0.208601825842697 0.0850457327247149 1.962 0.835 1679314 TimTec1_000843 NC(=O)C1C(C2CCC1C2)C(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G08 compound treatment 0.4 0.538 0.72 0.5 0.588 0.57 -0.075 -0.0663981741573033 -0.0270701435616835 0.728 0.7937 3082485 TimTec1_000844 Clc1ccc(/N=C/c2ccc(Br)o2)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G09 compound treatment 0.111 0.249 0.33 0.2 0.288 0.28 -0.143 -0.134398174157303 -0.0547933420615929 0.3212 0.7346 1181154 TimTec1_000845 O=c1n(c(SCc2ccc3OCOc3c2)nc4ccccc14)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G10 compound treatment -0.182 -0.0443 -0.06 -0.273 -0.185 -0.18 -0.125 -0.116398174157303 -0.0474548483410286 -0.1651 -0.848 3082487 TimTec1_000846 Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G11 compound treatment 0.909 1.05 1.4 0.0 0.0878 0.09 0.375 0.383601825842697 0.156392199452423 0.9472 0.6716 1384410 TimTec1_000847 CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(nc(nn12)N3CCOCC3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G12 compound treatment 0.727 0.865 1.16 -0.4 -0.312 -0.3 5.818 5.8266018258427 0.739758259727702 0.9199 0.6547 1271027 TimTec1_000848 COc1ccc(CC(=O)NCC(C)C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G13 compound treatment 0.571 0.709 0.95 0.875 0.963 0.93 0.25 0.258601825842697 0.10543043750406 1.1461 0.8596 3209212 TimTec1_000849 Cc1ccc(/N=C/c2c[nH]c3ccccc23)nc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G14 compound treatment 1.571 1.71 1.8 0.333 0.421 0.41 1.444 1.4526018258427 0.488843186618598 1.5547 0.8157 1290233 TimTec1_000850 Brc1ccc(cc1)S(=O)(=O)N2CCCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G15 compound treatment 0.286 0.424 0.57 2.182 2.27 1.41 -0.125 -0.116398174157303 -0.0474548483410286 1.1143 0.7325 3209213 TimTec1_000851 CCCNc1nc(Cl)nc(NCCC)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G16 compound treatment 0.714 0.852 1.14 1.375 1.46 1.2 2.25 2.2586018258427 0.579461528097461 1.6856 0.9611 1275135 TimTec1_000852 O=S(=O)(N(c1ccccc1)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G17 compound treatment 1.5 1.64 1.77 2.111 2.2 1.4 1.222 1.2306018258427 0.453575794930475 2.0892 0.9089 3209214 TimTec1_000853 NS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G18 compound treatment 1.714 1.85 1.85 2.222 2.31 1.42 1.5 1.5086018258427 0.496834224667043 2.1736 0.9121 3082492 TimTec1_000854 COc1ccc(OC)c(NS(=O)(=O)c2ccccc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G19 compound treatment -0.125 0.0127 0.02 1.333 1.42 1.19 0.1 0.108601825842697 0.0442763231660246 0.7208 0.6066 3209215 TimTec1_000855 Cc1cc(nn1CC(=O)Nc2sc(C)c(C)c2C(=O)N)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G20 compound treatment 0.111 0.249 0.33 2.0 2.09 1.37 -0.3 -0.291398174157303 -0.118801315068737 0.9159 0.6462 1545537 TimTec1_000856 Cc1cc(C)c2oc(nc2c1)c3ccc(NC(=O)COc4ccc(Br)cc4)cc3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G21 compound treatment 3.222 3.36 2.2 0.111 0.199 0.19 -0.125 -0.116398174157303 -0.0474548483410286 1.3565 0.6129 1150900 TimTec1_000857 On1c(nc-2c1CCc3nonc32)c4ccccc4Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G22 compound treatment 3.222 3.36 2.2 2.333 2.42 1.44 -0.053 -0.0443981741573033 -0.0181008734587716 2.0937 0.7951 3082530 TimTec1_000858 Cc1cc(C)c(C#N)c(SCc2cc(O)[nH]n2)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G23 mock treatment -0.533 -0.395 -0.53 -0.273 -0.185 -0.18 -0.102 -0.0933981741573033 -0.0380778841425298 -0.4306 -0.7698 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 G24 mock treatment -0.5 -0.362 -0.48 0.4 0.488 0.47 -0.48 -0.471398174157303 -0.192186252274379 -0.1179 -0.1676 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H01 compound treatment -0.143 -0.00531 -0.01 -0.25 -0.162 -0.16 -0.25 -0.241398174157303 -0.0984166102893915 -0.1516 -0.8173 1198410 TimTec1_000859 Cc1[nH]nc(O)c1C2(C(C#N)C#N)C3CC4CC(C3)CC2C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H02 compound treatment 5.429 5.57 2.45 1.286 1.37 1.17 4.875 4.8836018258427 0.714178598621385 2.5028 0.8913 3209216 TimTec1_000860 Cc1ccc(OCc2nnc(S)n2c3ccccc3)cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H03 compound treatment 0.111 0.249 0.33 0.429 0.517 0.5 0.125 0.133601825842697 0.0544686755556971 0.5123 0.8492 1739416 TimTec1_000861 CCN(CC)c1[nH]nnc1c2cccc(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H04 compound treatment -0.111 0.0267 0.04 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 0.0209 0.5795 3082533 TimTec1_000862 CCOC(=O)c1ccc(SC)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H05 compound treatment 0.444 0.582 0.78 0.5 0.588 0.57 0.556 0.564601825842697 0.230184830753652 0.9105 0.919 1302286 TimTec1_000863 O=C(C1CC2CCC1C2)N3CCN(CC3)c4ccc5OCOc5c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H06 compound treatment 0.5 0.638 0.85 0.091 0.179 0.17 0.167 0.175601825842697 0.0715918275703471 0.6335 0.7258 1696584 TimTec1_000864 COc1ccc(cc1)C2OC(=O)c3ccccc3S2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H07 compound treatment 0.4 0.538 0.72 0.048 0.136 0.13 0.0 0.00860182584269665 0.00350691360733426 0.4929 0.6746 1246999 TimTec1_000865 CC1C=C(C)C2C(C)C1(COC(=O)NC3CCCCC3)COC42CCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H08 compound treatment 1.571 1.71 1.8 4.7 4.79 1.71 3.0 3.0086018258427 0.633728996168941 2.3911 0.9337 3209217 TimTec1_000866 Sc1nnc(COc2ccccc2)n1CC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H09 compound treatment -0.167 -0.0293 -0.04 0.455 0.543 0.53 -0.073 -0.0643981741573033 -0.0262547553705097 0.2657 0.5035 1579810 TimTec1_000867 Clc1ccc(cc1)C(=O)N2CCCc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H10 compound treatment 0.333 0.471 0.63 -0.067 0.0208 0.02 -0.071 -0.0623981741573033 -0.0254393671793359 0.3602 0.5718 1114790 TimTec1_000868 Cc1ccc(OCC(=O)O)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H11 compound treatment 4.583 4.72 2.38 3.222 3.31 1.57 4.636 4.6446018258427 0.706543662353156 2.6878 0.9156 1201078 TimTec1_000869 COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H12 compound treatment -0.154 -0.0163 -0.02 0.8 0.888 0.86 3.636 3.6446018258427 0.667359727743184 0.869 0.7984 1549339 TimTec1_000870 CC(O)(C#CCN1CCOCC1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H13 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 -0.222 -0.213398174157303 -0.0870011756129582 0.1851 0.6122 3209218 TimTec1_000871 Clc1ccccc1/C=C/2\SC3NC(=NN3C2=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H14 compound treatment -0.375 -0.237 -0.32 -0.125 -0.0372 -0.04 -0.333 -0.324398174157303 -0.132255220223104 -0.2803 -0.8111 3082538 TimTec1_000872 CC/1(C)OC(=O)N(\C1=C/C[N+](C)(C)C)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H15 compound treatment 2.286 2.42 2.02 -0.164 -0.0762 -0.07 1.286 1.2946018258427 0.464383901072746 1.3904 0.6711 1740713 TimTec1_000873 COc1ccccc1CC(=O)Nc2cccc(NC(=O)C)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H16 compound treatment 0.625 0.763 1.02 0.556 0.644 0.62 0.636 0.644601825842697 0.262800358400605 1.1003 0.8992 1298167 TimTec1_000874 CC(=C1C(=O)NC(=O)NC1=O)c2ccc(N)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H17 compound treatment 1.375 1.51 1.72 1.111 1.2 1.1 1.111 1.1196018258427 0.433412246022565 1.877 0.9004 3209219 TimTec1_000875 Fc1ccc(cc1)S(=O)(=O)N(C2CCS(=O)(=O)C2)S(=O)(=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H18 compound treatment 3.75 3.89 2.28 3.2 3.29 1.57 0.5 0.508601825842697 0.207353961400786 2.3432 0.8438 1208196 TimTec1_000876 O=C(N1CC2CC(C1)c3cccc(=O)n3C2)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H19 compound treatment 0.5 0.638 0.85 0.545 0.633 0.61 0.4 0.408601825842697 0.166584551842096 0.9421 0.8863 3082542 TimTec1_000877 CC(=O)NCCOc1c(C)cccc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H20 compound treatment 0.286 0.424 0.57 0.545 0.633 0.61 0.5 0.508601825842697 0.207353961400786 0.8005 0.931 3082544 TimTec1_000878 COc1ccc(OCCSc2nc3ccccc3n2C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H21 compound treatment 1.308 1.45 1.68 3.727 3.81 1.63 2.182 2.1906018258427 0.573424805742052 2.2441 0.9302 1488809 TimTec1_000879 CC1CCCCN1S(=O)(=O)c2ccc(NC(=O)C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H22 compound treatment -0.154 -0.0163 -0.02 0.75 0.838 0.81 1.0 1.0086018258427 0.411201009194237 0.6932 0.7619 1442845 TimTec1_000880 C(Sc1nc(c(o1)c2ccccc2)c3ccccc3)C4COc5ccccc5O4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H23 mock treatment -0.538 -0.4 -0.54 0.077 0.165 0.16 -0.733 -0.724398174157303 -0.295332858457866 -0.3873 -0.6131 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 H24 mock treatment -0.762 -0.624 -0.83 -0.545 -0.457 -0.44 -0.579 -0.570398174157303 -0.232547967737483 -0.8717 -0.896 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I01 compound treatment 0.118 0.256 0.34 0.703 0.791 0.77 11.889 11.8976018258427 0.824360360893854 1.1154 0.9485 1191196 TimTec1_000881 Cc1ccc(NC(=O)CC(c2ccccc2)c3ccccc3)cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I02 compound treatment -0.143 -0.00531 -0.01 -0.1 -0.0122 -0.01 0.133 0.141601825842697 0.0577302283203924 0.0224 0.3779 3082580 TimTec1_000882 O=c1oc(nc2sc3CCCCCc3c12)c4cccnc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I03 compound treatment 2.0 2.14 1.94 1.417 1.5 1.22 1.125 1.1336018258427 0.43606180569142 2.0739 0.8897 1319708 TimTec1_000883 Cc1cc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCOCC3)no1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I04 compound treatment -0.125 0.0127 0.02 1.714 1.8 1.3 0.714 0.722601825842697 0.294600497856383 0.9323 0.6977 1427613 TimTec1_000884 Nc1ccc(cc1)C(C2NC(=O)c3ccccc23)c4ccc(N)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I05 compound treatment 1.333 1.47 1.7 0.3 0.388 0.38 0.444 0.452601825842697 0.184523092047919 1.3028 0.7456 1467312 TimTec1_000885 Cc1ccccc1NC(=O)CCC(=O)OC2CCC(CC2)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I06 compound treatment 0.1 0.238 0.32 -0.074 0.0138 0.01 0.0 0.00860182584269665 0.00350691360733426 0.1932 0.6075 1018245 TimTec1_000886 CCN(CC)C(=O)C(c1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I07 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.087 0.8749 1540337 TimTec1_000887 O=C(C1C(C#N)C2CCC1C2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I08 compound treatment -0.3 -0.162 -0.22 -0.5 -0.412 -0.4 -0.111 -0.102398174157303 -0.041747131002812 -0.3798 -0.8325 3082583 TimTec1_000888 OC(=O)c1ccccc1/N=C/c2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I09 compound treatment -0.143 -0.00531 -0.01 1.833 1.92 1.33 0.125 0.133601825842697 0.0544686755556971 0.7974 0.5973 3209220 TimTec1_000889 Cn1c(SCc2ccc3OCOc3c2)nnc1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I10 compound treatment 2.125 2.26 1.98 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 1.0925 0.5527 3082586 TimTec1_000890 COC(=O)Nc1ccc(/N=C/c2cccs2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I11 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 3209221 TimTec1_000891 COc1nncc(n1)c2cnnc(SC)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I12 compound treatment 1.778 1.92 1.87 -0.143 -0.0552 -0.05 0.429 0.437601825842697 0.178407680614116 1.1523 0.6129 1639601 TimTec1_000892 COc1ccc(CC(=O)NN2CCN(CC2)c3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I13 compound treatment 0.0 0.138 0.18 4.385 4.47 1.69 -0.262 -0.253398174157303 -0.103308939436434 1.0208 0.6003 3209222 TimTec1_000893 C1CCC(=Nn2cnnc2)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I14 compound treatment 0.533 0.671 0.9 1.889 1.98 1.35 0.538 0.546601825842697 0.222846337033088 1.4241 0.8718 1554764 TimTec1_000894 CN1CCN(CC1)S(=O)(=O)c2ccc(Br)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I15 compound treatment -0.2 -0.0623 -0.08 5.0 5.09 1.73 -0.25 -0.241398174157303 -0.0984166102893915 0.8951 0.5154 3209223 TimTec1_000895 CCOc1ccc2nc(/N=C/c3ccccc3O)sc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I16 compound treatment 0.0 0.138 0.18 0.571 0.659 0.64 1.667 1.6756018258427 0.518847505010571 0.7741 0.9187 1340130 TimTec1_000896 CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I17 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.375 -0.366398174157303 -0.149378372237754 -0.055 -0.2034 1912630 TimTec1_000897 CCOC(=O)c1ccc(/N=C/c2ccccc2O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I18 compound treatment -0.25 -0.112 -0.15 -0.053 0.0348 0.03 0.0 0.00860182584269665 0.00350691360733426 -0.0652 -0.4235 1423694 TimTec1_000898 COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccccc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I19 compound treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 0.1 0.108601825842697 0.0442763231660246 0.0224 0.4271 3082591 TimTec1_000899 Nc1c(C#N)sc2nc(ccc12)c3ccncc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I20 compound treatment -0.222 -0.0843 -0.11 -0.3 -0.212 -0.21 -0.3 -0.291398174157303 -0.118801315068737 -0.2523 -0.9602 3209224 TimTec1_000900 CSc1ccc(/N=C/N2C(=O)c3ccccc3C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I21 compound treatment 0.0 0.138 0.18 2.286 2.37 1.43 0.125 0.133601825842697 0.0544686755556971 0.9641 0.6676 3082593 TimTec1_000901 Oc1[nH]c(=S)[nH]c(=O)c1CN2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I22 compound treatment 0.444 0.582 0.78 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.4008 0.5139 3209346 TimTec1_000902 O=C([C@H]1[C@H](c2cccs2)C(C#N)(C#N)[C@H]3N1C=Cc4ccccc34)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I23 mock treatment 0.0 0.138 0.18 -0.231 -0.143 -0.14 -0.048 -0.0393981741573034 -0.0160624029808371 0.017 0.0734 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 I24 mock treatment -0.333 -0.195 -0.26 -0.143 -0.0552 -0.05 -0.143 -0.134398174157303 -0.0547933420615929 -0.2132 -0.7837 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J01 compound treatment 0.25 0.388 0.52 0.111 0.199 0.19 0.818 0.826601825842697 0.337000683797421 0.6049 0.9343 1633418 TimTec1_000903 Oc1cc(O)c2sc3nc(ccc3c2n1)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J02 compound treatment -0.125 0.0127 0.02 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.0632 -0.4821 1297117 TimTec1_000904 Nc1ccc(cc1)c2cc3ccccc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J03 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 1.778 1.7866018258427 0.532147374247189 0.7254 0.9411 3082596 TimTec1_000905 Sc1n[nH]nc1c2cccc(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J04 compound treatment 0.0 0.138 0.18 0.154 0.242 0.23 0.4 0.408601825842697 0.166584551842096 0.3376 0.9894 3209347 TimTec1_000906 CCOC(=O)c1ccc(cc1)S(=O)(=O)N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J05 compound treatment -0.286 -0.148 -0.2 -0.125 -0.0372 -0.04 -0.375 -0.366398174157303 -0.149378372237754 -0.2215 -0.883 1207815 TimTec1_000907 CC1C=C(C)C2C(C)C1COC2c3ccccc3OCc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J06 compound treatment 2.857 2.99 2.14 1.778 1.87 1.32 6.0 6.0086018258427 0.74401269841044 2.4277 0.9256 1614670 TimTec1_000908 CC1CCCCN1S(=O)(=O)c2ccc(N)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J07 compound treatment -0.1 0.0377 0.05 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0215 -0.2066 1620705 TimTec1_000909 CC1CC2=C(CC1(CO)CO)C(C)(C)CCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J08 compound treatment 0.0 0.138 0.18 -0.273 -0.185 -0.18 0.0 0.00860182584269665 0.00350691360733426 0.0048 0.0186 1432678 TimTec1_000910 Nc1cccc(c1)c2nc3ccccc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J09 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.2194 0.8238 1679574 TimTec1_000911 Brc1ccc(cc1)C(=O)N2CCC(Cc3ccccc3)CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J10 compound treatment 0.286 0.424 0.57 0.143 0.231 0.22 1.143 1.1516018258427 0.439421637483915 0.7097 0.9452 1513995 TimTec1_000912 CCCc1ccc(O)c(N)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J11 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.3209 0.6086 1491173 TimTec1_000913 CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J12 compound treatment 3.0 3.14 2.17 1.0 1.09 1.05 3.429 3.4376018258427 0.657346948884484 2.2388 0.8964 3082639 TimTec1_000914 OC1(CCCCC1)/C=C/CN2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J13 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.009 -0.2243 3179906 TimTec1_000915 CC[C@]1(CCCN2CC[C@]3([C@H]4CC1)c5cccc(OC)c5N4C(=O)C)[C@@H]23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J14 compound treatment 1.222 1.36 1.64 0.5 0.588 0.57 0.364 0.372601825842697 0.151907564400967 1.365 0.782 3082641 TimTec1_000916 CC1=[N+](CCC#N)c2ccccc2C1(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J15 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 0.375 0.383601825842697 0.156392199452423 0.3854 0.9479 1205123 TimTec1_000917 Cc1cccc(SCC(=O)Nc2ccc3OCCOc3c2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J16 compound treatment -0.143 -0.00531 -0.01 -0.323 -0.235 -0.23 -0.778 -0.769398174157303 -0.313679092759276 -0.3167 -0.8168 3082643 TimTec1_000918 SC(=S)N1CCCCC1c2cccnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J17 compound treatment 0.286 0.424 0.57 -0.417 -0.329 -0.32 -0.25 -0.241398174157303 -0.0984166102893915 0.0862 0.1311 3209348 TimTec1_000919 CCOc1ccc(cc1)C(=O)CC(N)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J18 compound treatment 0.143 0.281 0.38 0.25 0.338 0.33 0.25 0.258601825842697 0.10543043750406 0.4664 0.9165 1146682 TimTec1_000920 O=C1N(CCN2CC3CC(C2)c4cccc(=O)n4C3)C(=O)c5ccccc15 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J19 compound treatment 1.889 2.03 1.91 -0.273 -0.185 -0.18 1.889 1.8976018258427 0.544521141274429 1.3118 0.6588 1708504 TimTec1_000921 NCCOc1ccc(Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J20 compound treatment 1.5 1.64 1.77 0.375 0.463 0.45 0.375 0.383601825842697 0.156392199452423 1.37 0.7482 1179648 TimTec1_000922 CN(C)c1ccc(cc1)C2NC(=S)NC(=C2C(=O)OCCc3ccccc3)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J21 compound treatment 0.111 0.249 0.33 0.75 0.838 0.81 0.125 0.133601825842697 0.0544686755556971 0.6918 0.7875 3082646 TimTec1_000923 NC(=N)SCc1csc(N)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J22 compound treatment 1.0 1.14 1.52 0.375 0.463 0.45 0.857 0.865601825842697 0.35290075352531 1.3405 0.8253 3082648 TimTec1_000924 C(Sc1cccc2cccnc12)c3nnc(o3)c4cccs4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J23 mock treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.0195 0.1536 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 J24 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 1.125 1.1336018258427 0.43606180569142 0.3107 0.6987 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K01 compound treatment 0.375 0.513 0.69 0.556 0.644 0.62 0.667 0.675601825842697 0.275438875363799 0.9146 0.9463 1262368 TimTec1_000925 CC(C)(C)NC(=O)CC(c1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K02 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 0.1717 0.4529 1207448 TimTec1_000926 CCc1nc2n(ncc2c(=O)n1CCc3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K03 compound treatment 1.0 1.14 1.52 6.923 7.01 1.83 -0.222 -0.213398174157303 -0.0870011756129582 1.886 0.7914 1458877 TimTec1_000927 COc1ccc(cc1S(=O)(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K04 compound treatment 0.75 0.888 1.19 0.889 0.977 0.95 0.889 0.897601825842697 0.365946964584091 1.4425 0.9241 3082651 TimTec1_000928 COc1ccc(cc1N)S(=O)(=O)C=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K05 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 0.0692 0.3642 3209349 TimTec1_000929 O=C1CCCC(Cn2cncn2)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K06 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.4118 0.7148 1111413 TimTec1_000930 O=C(N(c1ccccc1)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K07 compound treatment 0.75 0.888 1.19 2.0 2.09 1.37 1.333 1.3416018258427 0.471975266675781 1.7502 0.9335 3082653 TimTec1_000931 CCC1=CC(NC(=S)N1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K08 compound treatment 1.0 1.14 1.52 -0.308 -0.22 -0.21 -0.125 -0.116398174157303 -0.0474548483410286 0.7276 0.4735 3209350 TimTec1_000932 Oc1ccccc1/C=N/c2cccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K09 compound treatment 1.625 1.76 1.82 1.444 1.53 1.22 0.125 0.133601825842697 0.0544686755556971 1.7873 0.8155 3082655 TimTec1_000933 CCc1ccc(OCCNC(=O)c2ccco2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K10 compound treatment 0.556 0.694 0.93 0.375 0.463 0.45 0.0 0.00860182584269665 0.00350691360733426 0.7961 0.773 1604140 TimTec1_000934 Clc1ccc(cc1)S(=O)(=O)N2CCc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K11 compound treatment -0.06 0.0777 0.1 3.444 3.53 1.6 1.375 1.3836018258427 0.478526655735825 1.2593 0.7531 1651876 TimTec1_000935 CNC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K12 compound treatment 1.417 1.55 1.73 4.154 4.24 1.67 6.857 6.8656018258427 0.761779138498931 2.404 0.9525 3082657 TimTec1_000936 Cc1onc(c1C(=O)NC2=NCCS2)c3ccccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K13 compound treatment 0.0 0.138 0.18 0.071 0.159 0.15 1.875 1.8836018258427 0.543007992127937 0.5086 0.8567 3209351 TimTec1_000937 Clc1ccc(/C=N\n2cnnc2)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K14 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 0.2913 0.7522 1479829 TimTec1_000938 Brc1ccc(cc1)S(=O)(=O)NCC2CCCO2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K15 compound treatment -0.143 -0.00531 -0.01 0.1 0.188 0.18 -0.125 -0.116398174157303 -0.0474548483410286 0.0735 0.3908 3209352 TimTec1_000939 COc1ccc(/C=N/c2ccc(Br)cc2)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K16 compound treatment 0.143 0.281 0.38 0.444 0.532 0.51 0.125 0.133601825842697 0.0544686755556971 0.5454 0.8529 1308008 TimTec1_000940 CCN(c1ccccc1)S(=O)(=O)c2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K17 compound treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.0976 -0.6428 1918619 TimTec1_000941 CCOC(=O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K18 compound treatment 2.875 3.01 2.14 2.333 2.42 1.44 1.444 1.4526018258427 0.488843186618598 2.3518 0.8946 1453153 TimTec1_000942 COC(=O)c1cc(NC(=O)c2ccco2)cc(c1)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K19 compound treatment 1.778 1.92 1.87 1.5 1.59 1.24 1.444 1.4526018258427 0.488843186618598 2.0794 0.9048 3209353 TimTec1_000943 Nc1nc2c3cc4CCCc4nc3sc2c(c1C#N)c5ccc(Br)cc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K20 compound treatment 1.444 1.58 1.75 1.818 1.91 1.33 0.5 0.508601825842697 0.207353961400786 1.8952 0.8599 1246610 TimTec1_000944 Cc1cccc(N2C(=O)c3ccc(cc3C2=O)C(=O)Nc4c[nH]c(=O)[nH]c4=O)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K21 compound treatment 1.8 1.94 1.88 -0.167 -0.0792 -0.08 0.286 0.294601825842697 0.120107424945189 1.1095 0.589 1512817 TimTec1_000945 Cc1ccc(cc1)n2c(C)nc3sc4CCCc4c3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K22 compound treatment 0.0 0.138 0.18 2.0 2.09 1.37 0.556 0.564601825842697 0.230184830753652 1.0317 0.7348 3209354 TimTec1_000946 NC(=O)C(C(C(C#N)C#N)c1ccccc1Cl)[n+]2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K23 mock treatment -0.391 -0.253 -0.34 0.125 0.213 0.21 -0.111 -0.102398174157303 -0.041747131002812 -0.1006 -0.2524 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 K24 mock treatment -0.462 -0.324 -0.43 0.909 0.997 0.97 -0.509 -0.500398174157303 -0.204009381046399 0.1892 0.1756 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L01 compound treatment 1.0 1.14 1.52 0.143 0.231 0.22 1.444 1.4526018258427 0.488843186618598 1.2893 0.7993 1381598 TimTec1_000947 NC(=O)c1c(c(C#N)c(N)[nH]c1=S)c2cccc(Br)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L02 compound treatment 0.1 0.238 0.32 -0.143 -0.0552 -0.05 0.333 0.341601825842697 0.139269047437773 0.233 0.6638 1609999 TimTec1_000948 COC(=O)C1CCCN1S(=O)(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L03 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.5433 0.6342 1730347 TimTec1_000949 Cc1cccc(c1)C(=O)Nc2ccc3[nH]c(O)nc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L04 compound treatment -0.25 -0.112 -0.15 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.1597 -0.8041 1111506 TimTec1_000950 OC(=O)CCc1ccc(F)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L05 compound treatment 1.0 1.14 1.52 0.818 0.906 0.88 1.0 1.0086018258427 0.411201009194237 1.6218 0.8995 3209355 TimTec1_000951 FC(F)(F)c1cc(nc2c(Cl)c(nn12)C(=O)N3CCCc4ccccc34)c5cccs5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L06 compound treatment 3.625 3.76 2.26 0.8 0.888 0.86 0.333 0.341601825842697 0.139269047437773 1.8839 0.7766 1321261 TimTec1_000952 CC(CO)(CO)NS(=O)(=O)c1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L07 compound treatment -0.095 0.0427 0.06 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 0.1076 0.9644 3209356 TimTec1_000953 CCOC(=O)C1=C(N)n2c(=O)/c(=C\c3ccco3)/sc2=C(C1c4ccco4)C(=O)OCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L08 compound treatment 0.571 0.709 0.95 2.545 2.63 1.48 1.875 1.8836018258427 0.543007992127937 1.7133 0.9327 1024363 TimTec1_000954 Nc1ccc(cc1)c2nc3ccccc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L09 compound treatment 0.538 0.676 0.9 0.455 0.543 0.53 1.545 1.5536018258427 0.50302362608002 1.1154 0.9617 1663099 TimTec1_000955 CCN(C(=O)c1cccc(c1)C(=O)N(CC)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L10 compound treatment 4.444 4.58 2.36 3.786 3.87 1.63 3.091 3.0996018258427 0.639102460461183 2.6762 0.9095 1061459 TimTec1_000956 CN(c1ccccc1)S(=O)(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L11 compound treatment 6.778 6.92 2.54 -0.2 -0.112 -0.11 -0.462 -0.453398174157303 -0.184847758553815 1.2972 0.5088 1730887 TimTec1_000957 CCOC(=O)c1csc(N)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L12 compound treatment 1.538 1.68 1.78 7.0 7.09 1.84 7.222 7.2306018258427 0.768391072598049 2.5334 0.9479 1709522 TimTec1_000958 O=C(OC1(CCCCC1)C#CCN2CCCCC2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L13 compound treatment 1.125 1.26 1.59 -0.125 -0.0372 -0.04 0.778 0.786601825842697 0.320692919973945 1.0838 0.667 1685514 TimTec1_000959 CCC1(CCCN2CCC3(C4CC1)c5ccc(OC)c(O)c5N4C(=O)C)C23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L14 compound treatment 1.5 1.64 1.77 0.25 0.338 0.33 2.5 2.5086018258427 0.599843532031696 1.5562 0.8208 1920479 TimTec1_000960 Oc1ccc(/C=N/c2nccs2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L15 compound treatment 0.286 0.424 0.57 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.3082 0.5431 3082723 TimTec1_000961 CC(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc3ccccc3c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L16 compound treatment 0.125 0.263 0.35 0.364 0.452 0.44 0.167 0.175601825842697 0.0715918275703471 0.4967 0.8782 3209357 TimTec1_000962 Oc1ccc(/C=N/CC2CCCN3CCCCC23)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L17 compound treatment 0.286 0.424 0.57 2.111 2.2 1.4 0.1 0.108601825842697 0.0442763231660246 1.1589 0.7686 3082725 TimTec1_000963 OC(=O)C(CC(=O)c1ccc(Cl)cc1)NC2CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L18 compound treatment 0.0 0.138 0.18 1.2 1.29 1.14 0.5 0.508601825842697 0.207353961400786 0.8831 0.7539 1466736 TimTec1_000964 O=C1N(CCN2CCCCC2)C(=O)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L19 compound treatment 2.75 2.89 2.12 3.333 3.42 1.59 2.25 2.2586018258427 0.579461528097461 2.4746 0.9129 3082726 TimTec1_000965 CC(=O)NCCOc1ccccc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L20 compound treatment 1.0 1.14 1.52 5.8 5.89 1.78 1.667 1.6756018258427 0.518847505010571 2.2052 0.9196 3209478 TimTec1_000966 COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(OC)c(Br)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L21 compound treatment 0.133 0.271 0.36 4.5 4.59 1.7 2.727 2.7356018258427 0.61622633949018 1.5441 0.8388 3082728 TimTec1_000967 COc1cccc(c1)c2csc3[nH]cnc(=O)c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L22 compound treatment 11.857 12.0 2.73 6.632 6.72 1.82 5.8 5.8086018258427 0.739327010761015 3.0549 0.9079 1136019 TimTec1_000968 CN(C)c1ccc(cc1)C2NCC(CSc3nc4ccccc4s3)O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L23 mock treatment -0.333 -0.195 -0.26 0.167 0.255 0.25 -0.071 -0.0623981741573033 -0.0254393671793359 -0.023 -0.0638 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 L24 mock treatment -0.233 -0.0953 -0.13 -0.471 -0.383 -0.37 -0.545 -0.536398174157303 -0.218686368487528 -0.414 -0.9219 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M01 compound treatment 0.4 0.538 0.72 3.067 3.15 1.55 4.5 4.5086018258427 0.701944952424573 1.7172 0.9282 1453808 TimTec1_000969 O=C(CC(c1ccccc1)c2ccccc2)NC3CCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M02 compound treatment 0.5 0.638 0.85 0.571 0.659 0.64 0.778 0.786601825842697 0.320692919973945 1.0456 0.9403 1706729 TimTec1_000970 Cc1csc(NC(=O)CSc2nc(ccc2C#N)C3(CC4CC5CC(C4)C3)C5)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M03 compound treatment 0.0 0.138 0.18 0.091 0.179 0.17 3.0 3.0086018258427 0.633728996168941 0.5721 0.8386 1282202 TimTec1_000971 CC1CN(CC(C)O1)S(=O)(=O)c2cccc(c2)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M04 compound treatment -0.143 -0.00531 -0.01 0.125 0.213 0.21 1.429 1.4376018258427 0.486645883289514 0.3958 0.749 3082794 TimTec1_000972 Nc1ccc(Cc2ccc(N)c(C#N)c2)cc1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M05 compound treatment 0.0 0.138 0.18 0.375 0.463 0.45 -0.125 -0.116398174157303 -0.0474548483410286 0.3376 0.6935 3209479 TimTec1_000973 FC(F)(F)c1cc(nc2c(cnn12)C(=O)NCC=C)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M06 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.875 0.883601825842697 0.360239247245874 0.5563 0.8735 1356106 TimTec1_000974 CN(C)c1cc(O)c(C(=S)Nc2ccccc2)c(c1)N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M07 compound treatment -0.125 0.0127 0.02 -0.2 -0.112 -0.11 2.143 2.1516018258427 0.569857227649054 0.2761 0.4757 1632278 TimTec1_000975 CC(Sc1ncnc2[nH]cnc12)c3ccccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M08 compound treatment -0.222 -0.0843 -0.11 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 -0.2001 -0.7614 3082797 TimTec1_000976 COc1ccc(/C=N/c2ccccc2C(=O)O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M09 compound treatment 1.714 1.85 1.85 3.714 3.8 1.63 0.25 0.258601825842697 0.10543043750406 2.0679 0.8388 3209480 TimTec1_000977 Cc1ccccc1OCCNC(=O)c2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M10 compound treatment 1.0 1.14 1.52 0.5 0.588 0.57 -0.125 -0.116398174157303 -0.0474548483410286 1.1793 0.7259 1332157 TimTec1_000978 COc1ccc(NC(=O)c2cccc(C)c2)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M11 compound treatment 2.889 3.03 2.15 1.111 1.2 1.1 1.429 1.4376018258427 0.486645883289514 2.1569 0.8761 3209481 TimTec1_000979 NNC(=O)CCCSc1nc2ccccc2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M12 compound treatment 0.286 0.424 0.57 0.143 0.231 0.22 0.333 0.341601825842697 0.139269047437773 0.5364 0.8589 3082799 TimTec1_000980 Cc1ccccc1C(=O)NC#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M13 compound treatment 0.077 0.215 0.29 2.833 2.92 1.52 0.1 0.108601825842697 0.0442763231660246 1.0697 0.6906 1494508 TimTec1_000981 Cc1ccc(NC(=O)n2ccnc2)cc1NC(=O)n3ccnc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M14 compound treatment 0.667 0.805 1.08 0.333 0.421 0.41 0.333 0.341601825842697 0.139269047437773 0.9367 0.8084 1306757 TimTec1_000982 CN(C1CCCCC1)S(=O)(=O)c2cc(Cl)ccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M15 compound treatment 0.111 0.249 0.33 2.25 2.34 1.42 1.429 1.4376018258427 0.486645883289514 1.2953 0.8402 3082802 TimTec1_000983 COc1ccc(/C=N/c2ccc(Br)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M16 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.143 0.151601825842697 0.0618071692762614 0.129 0.66 1154044 TimTec1_000984 COc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M17 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.195 0.5208 3082804 TimTec1_000985 Fc1ccc(/C=N/c2ccc3ccccc3c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M18 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.128 0.6145 1441763 TimTec1_000986 CCOC(=O)c1ccc(NC(=O)c2ccco2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M19 compound treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 -0.048 -0.0393981741573034 -0.0160624029808371 -0.1109 -0.4032 1358509 TimTec1_000987 CN1CCc2nc3sc(C(=O)C(C)(C)C)c(N)c3cc2C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M20 compound treatment -0.1 0.0377 0.05 -0.111 -0.0232 -0.02 -0.3 -0.291398174157303 -0.118801315068737 -0.0525 -0.4005 1432076 TimTec1_000988 Clc1ccc(NC(=O)CCN2CCCCC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M21 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 0.357 0.365601825842697 0.149053705731859 0.3035 0.9943 1556893 TimTec1_000989 CCOC(=O)c1cnn(c1NC(=O)C(C)(C)C)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M22 compound treatment 0.375 0.513 0.69 0.857 0.945 0.91 -0.143 -0.134398174157303 -0.0547933420615929 0.8922 0.7797 3209482 TimTec1_000990 C[C@]1(O)NC(=C(C#N)C(C1[n+]2ccccc2)c3ccc(Cl)cc3)S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M23 mock treatment 0.0 0.138 0.18 -0.059 0.0288 0.03 0.286 0.294601825842697 0.120107424945189 0.1917 0.8654 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 M24 mock treatment -0.222 -0.0843 -0.11 -0.092 -0.00417 0.0 -0.111 -0.102398174157303 -0.041747131002812 -0.0915 -0.7609 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N01 compound treatment 1.889 2.03 1.91 0.9 0.988 0.96 0.0 0.00860182584269665 0.00350691360733426 1.6552 0.7759 1633893 TimTec1_000991 Oc1cccc(c1)C2=NC(=O)c3ccccc3Nc4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N02 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 1083978 TimTec1_000992 CCOC(=O)Nc1ccc(Cl)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N03 compound treatment 0.0 0.138 0.18 3.875 3.96 1.64 3.857 3.8656018258427 0.677221489217192 1.4459 0.8093 1379055 TimTec1_000993 CC(=O)OC1C2CCC1C(CC2)N3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N04 compound treatment 0.182 0.32 0.43 -0.081 0.00683 0.01 0.737 0.745601825842697 0.303977462054882 0.426 0.8123 1041245 TimTec1_000994 NNC(=O)CCc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N05 compound treatment -0.333 -0.195 -0.26 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.2688 -0.8717 1709635 TimTec1_000995 O=C(Nc1ccccc1)OC2C3CCCC2C(CC3)N4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N06 compound treatment 0.429 0.567 0.76 0.375 0.463 0.45 0.75 0.758601825842697 0.309277485297512 0.8747 0.9376 1189065 TimTec1_000996 Cc1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N07 compound treatment 0.444 0.582 0.78 -0.357 -0.269 -0.26 -0.3 -0.291398174157303 -0.118801315068737 0.2299 0.2774 1163480 TimTec1_000997 CC(=O)NC1C(=O)N(Cc2ccccc2)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N08 compound treatment 1.0 1.14 1.52 1.444 1.53 1.22 0.0 0.00860182584269665 0.00350691360733426 1.5869 0.8128 1111758 TimTec1_000998 Nc1ccc(cc1)c2nc3ccccc3[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N09 compound treatment 1.444 1.58 1.75 0.111 0.199 0.19 0.429 0.437601825842697 0.178407680614116 1.2218 0.6923 1140426 TimTec1_000999 CN(Cc1ccccc1)C(=O)c2cccc(c2)C(=O)N(C)Cc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N10 compound treatment 2.25 2.39 2.01 0.75 0.838 0.81 0.157 0.165601825842697 0.067514886614478 1.667 0.7692 1327404 TimTec1_001000 COc1ccc(cc1)C(=O)NC(c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N11 compound treatment 0.75 0.888 1.19 -0.111 -0.0232 -0.02 1.5 1.5086018258427 0.496834224667043 0.959 0.7454 3209483 TimTec1_001001 COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)C)NC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N12 compound treatment 2.571 2.71 2.08 0.714 0.802 0.78 1.429 1.4376018258427 0.486645883289514 1.9321 0.8489 1566798 TimTec1_001002 CCC(CC)(CN(C)C)OC(=O)c1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N13 compound treatment 0.571 0.709 0.95 -0.125 -0.0372 -0.04 -0.3 -0.291398174157303 -0.118801315068737 0.4576 0.4789 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N14 compound treatment 1.0 1.14 1.52 0.714 0.802 0.78 23.333 23.3416018258427 0.882324365261998 1.8357 0.9551 3082877 TimTec1_001004 Clc1ccc(/C=N/c2ccccn2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N15 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.053 -0.0443981741573033 -0.0181008734587716 0.075 0.3983 3082878 TimTec1_001005 OC(=O)C(CC(=O)c1ccc(cc1)C2CCCCC2)N3CCN(CC3)c4cccc(Cl)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N16 compound treatment -0.3 -0.162 -0.22 -0.308 -0.22 -0.21 -0.471 -0.462398174157303 -0.188517005414097 -0.3572 -0.9981 1649522 TimTec1_001006 O=C1NC(=O)C(CC2CCCN3CCCCC23)C(=O)N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N17 compound treatment 0.833 0.971 1.3 -0.385 -0.297 -0.29 -0.333 -0.324398174157303 -0.132255220223104 0.5067 0.3793 3209485 TimTec1_001007 CN(C)/C=N/c1n[nH]c(Nc2ccc(C)c(C)c2)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N18 compound treatment 0.0 0.138 0.18 0.667 0.755 0.73 0.571 0.579601825842697 0.236300242187456 0.6647 0.8415 1153859 TimTec1_001008 C[N+]12CCCCC2C(CN3C(=O)c4ccccc4C3=O)CCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N19 compound treatment -0.053 0.0847 0.11 0.375 0.463 0.45 0.25 0.258601825842697 0.10543043750406 0.385 0.812 3082882 TimTec1_001009 CC(=O)NCCOc1ccc(cc1)C2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N20 compound treatment 0.571 0.709 0.95 0.778 0.866 0.84 0.417 0.425601825842697 0.173515351467073 1.1312 0.8859 1577050 TimTec1_001010 CCc1ccc(cc1)C2C(=C(C)NC3=C2C(=O)CC(C)(C)C3)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N21 compound treatment 0.1 0.238 0.32 -0.125 -0.0372 -0.04 0.286 0.294601825842697 0.120107424945189 0.232 0.6792 3082884 TimTec1_001011 COC(=O)c1ccccc1N(C)S(=O)(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N22 compound treatment 0.875 1.01 1.35 0.889 0.977 0.95 0.625 0.633601825842697 0.258315723349149 1.4768 0.8835 3209486 TimTec1_001012 CN(C)c1ccc(cc1)C2NCC(CSc3nc(cc(c3C#N)C(F)(F)F)c4cccs4)O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N23 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.222 -0.213398174157303 -0.0870011756129582 0.0353 0.1705 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 N24 mock treatment 0.292 0.43 0.57 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.5225 0.7905 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O01 compound treatment 0.125 0.263 0.35 2.455 2.54 1.46 1.0 1.0086018258427 0.411201009194237 1.2842 0.8239 1716121 TimTec1_001013 Clc1ccc(NC(=O)CC(c2ccccc2)c3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O02 compound treatment 0.375 0.513 0.69 0.5 0.588 0.57 0.2 0.208601825842697 0.0850457327247149 0.7734 0.8642 3209487 TimTec1_001014 CCOC(=O)C(C)Sc1nc(ccc1C#N)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O03 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 -0.024 -0.0153981741573034 -0.00627774468675141 0.3447 0.6563 1595818 TimTec1_001015 O=S(=O)(NC1CCCCC1)c2cccc(c2)c3nnc(o3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O04 compound treatment 0.125 0.263 0.35 0.444 0.532 0.51 -0.125 -0.116398174157303 -0.0474548483410286 0.4727 0.7561 1004440 TimTec1_001016 COC(=O)c1ccc(cc1)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O05 compound treatment 1.286 1.42 1.67 1.667 1.75 1.29 1.2 1.2086018258427 0.449727774190082 1.9715 0.9121 1455776 TimTec1_001017 OC(=O)CCC(=O)Nc1ccc(Cc2ccncc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O06 compound treatment 0.875 1.01 1.35 0.7 0.788 0.76 0.0 0.00860182584269665 0.00350691360733426 1.224 0.7877 3082886 TimTec1_001018 COC1OC(C)C(OCc2ccccc2)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O07 compound treatment 6.286 6.42 2.51 -0.545 -0.457 -0.44 0.1 0.108601825842697 0.0442763231660246 1.2195 0.4783 1682147 TimTec1_001019 CN(C)C(=O)CSc1nnc(N)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O08 compound treatment 0.667 0.805 1.08 -0.636 -0.548 -0.53 -0.222 -0.213398174157303 -0.0870011756129582 0.2644 0.2198 3082888 TimTec1_001020 OC(=O)c1ccccc1/N=C/c2ccccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O09 compound treatment 2.8 2.94 2.13 -0.538 -0.45 -0.44 -0.111 -0.102398174157303 -0.041747131002812 0.9541 0.4387 1398146 TimTec1_001021 O=C(CC1c2ccccc2Oc3ccccc13)Nc4ccccn4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O10 compound treatment -0.091 0.0467 0.06 0.444 0.532 0.51 -0.07 -0.0613981741573034 -0.025031673083749 0.3189 0.614 3082890 TimTec1_001022 CCN(c1cccc(C)c1)c2ccccc2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O11 compound treatment -0.667 -0.529 -0.71 -0.286 -0.198 -0.19 -0.125 -0.116398174157303 -0.0474548483410286 -0.5467 -0.7442 3209488 TimTec1_001023 NC1=NN(C(=O)C1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O12 compound treatment 0.765 0.903 1.21 -0.471 -0.383 -0.37 1.826 1.8346018258427 0.53760572960199 0.7929 0.5778 1608079 TimTec1_001024 COc1ccc(cc1)C(=O)N(CC#N)CC#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O13 compound treatment 3.286 3.42 2.21 -0.222 -0.134 -0.13 2.0 2.0086018258427 0.556067194301071 1.5246 0.6666 1340354 TimTec1_001025 CC(=O)Nc1ccc(cc1)S(=O)(=O)CCO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O14 compound treatment 1.286 1.42 1.67 0.125 0.213 0.21 -0.222 -0.213398174157303 -0.0870011756129582 1.0355 0.613 1049845 TimTec1_001026 O=S(=O)(N1CCN(CC1)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O15 compound treatment 0.875 1.01 1.35 1.25 1.34 1.16 0.0 0.00860182584269665 0.00350691360733426 1.4517 0.8151 3209489 TimTec1_001027 CC(=O)Nc1ccc(/N=C/c2cccc3ccccc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O16 compound treatment 0.625 0.763 1.02 0.0 0.0878 0.09 0.333 0.341601825842697 0.139269047437773 0.7181 0.6955 1685172 TimTec1_001028 CCc1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O17 compound treatment 2.0 2.14 1.94 1.667 1.75 1.29 2.625 2.6336018258427 0.609090470949453 2.2171 0.9204 1709515 TimTec1_001029 CC(NC(=O)c1sc2nc(C)cc(C)c2c1N)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O18 compound treatment 4.0 4.14 2.31 1.6 1.69 1.27 0.25 0.258601825842697 0.10543043750406 2.1301 0.8065 3209490 TimTec1_001030 NC1=C(C#N)C(c2cccc(F)c2)n3c(=O)/c(=C\c4cccc(F)c4)/sc3=C1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O19 compound treatment 0.0 0.138 0.18 2.0 2.09 1.37 1.333 1.3416018258427 0.471975266675781 1.1713 0.8005 1220431 TimTec1_001031 Cc1ccc(o1)C2C(=C(N)Oc3c2c(=O)oc4ccccc34)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O20 compound treatment 1.0 1.14 1.52 2.222 2.31 1.42 2.25 2.2586018258427 0.579461528097461 2.0319 0.941 3209602 TimTec1_001032 CC1(C)NCCC21C(=O)N(Cc3ccccc3)c4ccccc42 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O21 compound treatment 1.5 1.64 1.77 0.417 0.505 0.49 -0.2 -0.191398174157303 -0.0780319055100464 1.2582 0.6851 1707435 TimTec1_001033 CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc3CCCCc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O22 compound treatment 3.444 3.58 2.24 4.1 4.19 1.66 1.6 1.6086018258427 0.510323922271741 2.5475 0.8985 1398816 TimTec1_001034 NC1=C(C#N)C(c2ccoc2)c3c([nH]nc3O1)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O23 mock treatment -0.615 -0.477 -0.64 -0.077 0.0108 0.01 -0.333 -0.324398174157303 -0.132255220223104 -0.4387 -0.6731 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 O24 mock treatment -0.417 -0.279 -0.37 0.462 0.55 0.53 -0.382 -0.373398174157303 -0.152232230906863 0.0039 0.0059 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P01 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.124 0.9414 1265807 TimTec1_001035 O=c1cc(c2ccccc2)n(cn1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P02 compound treatment -0.125 0.0127 0.02 0.286 0.374 0.36 0.5 0.508601825842697 0.207353961400786 0.3385 0.8108 3209603 TimTec1_001036 CN1C2C(N=C1OCC=C)N(C)C(=O)N(C)C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P03 compound treatment 2.714 2.85 2.11 1.75 1.84 1.31 0.0 0.00860182584269665 0.00350691360733426 1.98 0.7959 1404718 TimTec1_001037 COc1cc(ccc1O)C2OCC3C(C)C=C(C)C2C3C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P04 compound treatment 1.125 1.26 1.59 -0.167 -0.0792 -0.08 0.182 0.190601825842697 0.0777072390041506 0.9201 0.5764 3082971 TimTec1_001038 CN1CN(C(=C1)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P05 compound treatment 1.333 1.47 1.7 1.909 2.0 1.35 0.667 0.675601825842697 0.275438875363799 1.919 0.8776 1591413 TimTec1_001039 CC1C=C(C)C2C(C)C1(COC(=O)Nc3ccccc3)COC2c4cccnc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P06 compound treatment -0.125 0.0127 0.02 0.04 0.128 0.12 0.0 0.00860182584269665 0.00350691360733426 0.0833 0.6663 1353881 TimTec1_001040 C=CCC1(C2CCCC2)C(=O)NC(=O)NC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P07 compound treatment 2.9 3.04 2.15 0.8 0.888 0.86 1.0 1.0086018258427 0.411201009194237 1.9745 0.8399 3082974 TimTec1_001041 N(=c/1\[nH]n(c[n+]1c2ccccc2)c3ccccc3)\c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P08 compound treatment 1.75 1.89 1.86 0.255 0.343 0.33 1.556 1.5646018258427 0.504506474569214 1.5576 0.796 1117800 TimTec1_001042 Nc1ccc2oc(nc2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P09 compound treatment -0.437 -0.299 -0.4 2.091 2.18 1.39 0.533 0.541601825842697 0.220807866555154 0.7004 0.4779 3209604 TimTec1_001043 CC1C2C(O)C3C(N(C)C)C(=C(C(=O)N)C(=O)C3(O)C(=C2Cc4c(O)cccc14)O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P10 compound treatment 4.333 4.47 2.35 0.952 1.04 1.01 1.833 1.8416018258427 0.538387790325749 2.2489 0.8608 1446940 TimTec1_001044 CCOc1ccc(cc1)C(=O)NC2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P11 compound treatment -0.706 -0.568 -0.76 2.2 2.29 1.41 -0.286 -0.277398174157303 -0.11309359773052 0.3129 0.1944 3082976 TimTec1_001045 FC(F)(F)c1cccc(/N=C/c2ccccc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P12 compound treatment -0.944 -0.806 -1.08 -0.25 -0.162 -0.16 -0.385 -0.376398174157303 -0.153455313193623 -0.8015 -0.7287 3209605 TimTec1_001046 CC[N+](C)(CC)C/C=C\1/COCO1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P13 compound treatment 1.75 1.89 1.86 0.375 0.463 0.45 1.0 1.0086018258427 0.411201009194237 1.5708 0.8022 1357190 TimTec1_001047 COc1ccc(CC(=O)N(CC#N)CC#N)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P14 compound treatment 1.0 1.14 1.52 0.286 0.374 0.36 1.222 1.2306018258427 0.453575794930475 1.3489 0.8287 3082979 TimTec1_001048 C1OCc2cccc(/C=N/c3nccs3)c2O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P15 compound treatment 0.375 0.513 0.69 -0.143 -0.0552 -0.05 0.5 0.508601825842697 0.207353961400786 0.4846 0.6749 3209606 TimTec1_001049 Cc1cc(C)nc(SCc2nc3ccccc3c(=O)n2c4ccc(cc4)C(F)(F)F)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P16 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 0.182 0.190601825842697 0.0777072390041506 0.5861 0.6814 2110705 TimTec1_001050 CN(C)c1ccc(/C=N/CC2CCCN3CCCCC23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P17 compound treatment 0.125 0.263 0.35 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.3159 0.7888 3082982 TimTec1_001051 OC(=O)C(CC(=O)c1ccc(Br)cc1)NCCc2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P18 compound treatment 2.125 2.26 1.98 0.8 0.888 0.86 0.778 0.786601825842697 0.320692919973945 1.8221 0.8365 3209607 TimTec1_001052 OC(=O)c1cc(/C=N/c2ccc(cc2)S(=O)(=O)NC3NC=CS3)c4OCOCc4c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P19 compound treatment 0.25 0.388 0.52 0.333 0.421 0.41 0.25 0.258601825842697 0.10543043750406 0.5953 0.8917 1482831 TimTec1_001053 CN(c1cccc2cccnc12)S(=O)(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P20 compound treatment 0.714 0.852 1.14 5.0 5.09 1.73 1.091 1.0996018258427 0.429570645988701 1.9054 0.9001 1207395 TimTec1_001054 CC(C)COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P21 compound treatment 1.867 2.0 1.9 1.095 1.18 1.1 0.333 0.341601825842697 0.139269047437773 1.8098 0.8236 3082984 TimTec1_001055 Cn1c(S)nc2sc3CC(CCc3c2c1=O)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P22 compound treatment 2.458 2.6 2.06 2.0 2.09 1.37 1.192 1.2006018258427 0.448310959270443 2.2399 0.8908 3209608 TimTec1_001056 CCN(CC)C(=S)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P23 mock treatment -0.937 -0.799 -1.07 -0.6 -0.512 -0.5 -0.529 -0.520398174157303 -0.212163262958137 -1.0257 -0.857 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2065 P24 mock treatment -0.5 -0.362 -0.48 -1.0 -0.912 -0.88 -0.579 -0.570398174157303 -0.232547967737483 -0.9238 -0.8936 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A01 compound treatment 0.167 0.305 0.41 4.133 4.22 1.67 -0.06 -0.0513981741573033 -0.0209547321278799 1.1852 0.6908 3209609 TimTec1_001057 FC(F)(F)c1cc(NC(=O)C(=S)N2CCCCC2)cc(c1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A02 compound treatment 1.143 1.28 1.6 3.0 3.09 1.54 2.222 2.2306018258427 0.577003432504146 2.1501 0.9351 3082986 TimTec1_001058 CCN1C(=C(C#N)C2(CCNCC2)c3nc(C)oc13)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A03 compound treatment 2.375 2.51 2.04 1.444 1.53 1.22 0.75 0.758601825842697 0.309277485297512 2.0628 0.86 3082988 TimTec1_001059 Oc1cccc(/C=C\2/NC(=S)SC2=O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A04 compound treatment -0.051 0.0867 0.12 1.0 1.09 1.05 0.5 0.508601825842697 0.207353961400786 0.7948 0.736 3209610 TimTec1_001060 CCCc1nc2C(C(=C(N)Nc2o1)C#N)c3cnn(c3C)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A05 compound treatment 0.75 0.888 1.19 0.1 0.188 0.18 0.25 0.258601825842697 0.10543043750406 0.851 0.7061 1135930 TimTec1_001061 O=C(NCCN1CCCCC1)Nc2cccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A06 compound treatment 0.0 0.138 0.18 0.4 0.488 0.47 0.25 0.258601825842697 0.10543043750406 0.4399 0.8495 1680573 TimTec1_001062 COc1cc(OC)cc(c1)C(C(C#N)C#N)c2nc(C)[nH]c2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A07 compound treatment 1.143 1.28 1.6 2.111 2.2 1.4 2.0 2.0086018258427 0.556067194301071 2.0525 0.9342 3209611 TimTec1_001063 CCOC(=O)C(N)Cc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A08 compound treatment 0.9 1.04 1.39 0.111 0.199 0.19 0.167 0.175601825842697 0.0715918275703471 0.9534 0.6799 1656439 TimTec1_001064 CCN(CC)C(=S)CSc1nc(cc(c2ccco2)c1C#N)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A09 compound treatment 1.429 1.57 1.74 3.222 3.31 1.57 1.125 1.1336018258427 0.43606180569142 2.1639 0.9073 1709298 TimTec1_001065 COc1ccc2CCC(CC3(O)C(=O)N(C)c4ccccc43)C(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A10 compound treatment 0.571 0.709 0.95 0.875 0.963 0.93 0.714 0.722601825842697 0.294600497856383 1.2553 0.9221 1586331 TimTec1_001066 CC1=CC(c2ccoc2)c3c(S1)oc(N)c(C#N)c3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A11 compound treatment 1.714 1.85 1.85 1.429 1.52 1.22 0.375 0.383601825842697 0.156392199452423 1.8619 0.8385 3083064 TimTec1_001067 Fc1ccc(CSC(=C(C#N)C#N)Nc2ccc(Br)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A12 compound treatment 1.0 1.14 1.52 0.286 0.374 0.36 0.0 0.00860182584269665 0.00350691360733426 1.0891 0.6966 3209612 TimTec1_001068 CCCN1CC=C2C(C#N)(C#N)C(=C(C)[C@H](c3ccc(cc3)C(=O)OC)[C@@]2(C)C1)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A13 compound treatment 1.524 1.66 1.78 2.545 2.63 1.48 1.093 1.1016018258427 0.429957842304994 2.1276 0.9049 1679027 TimTec1_001069 CC(C)Oc1ccc(cc1)C2C(=C(N)N(c3oc(C)nc23)c4ccccc4)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A14 compound treatment 0.143 0.281 0.38 0.8 0.888 0.86 0.375 0.383601825842697 0.156392199452423 0.8033 0.8447 3209613 TimTec1_001070 CC(C)(C)C1CC=C2[C@H](C1)[C@H](C(=C(N)C2(C#N)C#N)C#N)c3ccsc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A15 compound treatment 0.222 0.36 0.48 0.8 0.888 0.86 0.375 0.383601825842697 0.156392199452423 0.8642 0.8665 3209614 TimTec1_001071 CN1C2CCC1[C@@H]3[C@H](C(=C(N)C(C#N)(C#N)C3=C2)C#N)c4ccc(Cl)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A16 compound treatment 0.714 0.852 1.14 0.714 0.802 0.78 1.375 1.3836018258427 0.478526655735825 1.3818 0.9473 1128630 TimTec1_001072 COc1cc(OC)cc(c1)C2SC(=C(C#N)C(=C2C#N)N)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A17 compound treatment -0.125 0.0127 0.02 -0.222 -0.134 -0.13 0.125 0.133601825842697 0.0544686755556971 -0.0338 -0.238 3083068 TimTec1_001073 COC(=O)C1=C(N)OC2=C(CCCC2=O)C1c3cccnc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A18 compound treatment -0.05 0.0877 0.12 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.06 0.3424 3209615 TimTec1_001074 Clc1cccc(c1)C(=O)N2CCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A19 compound treatment 0.333 0.471 0.63 0.556 0.644 0.62 0.571 0.579601825842697 0.236300242187456 0.8596 0.9377 1165075 TimTec1_001075 CCOC(=O)C1=C(S)N(C#N)C(=O)C(C#N)C21CCNCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A20 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 3083071 TimTec1_001076 CC(NC(=O)c1ccc(cc1)C(C)(C)C)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A21 compound treatment 3.889 4.03 2.3 2.778 2.87 1.51 0.75 0.758601825842697 0.309277485297512 2.3795 0.8592 1594569 TimTec1_001077 CCOC(=O)C1=C(N)OC(=C(C#N)C1c2ccccc2)c3cccc(OC)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A22 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 -0.125 -0.116398174157303 -0.0474548483410286 0.0721 0.3784 1190176 TimTec1_001078 CCOC(=O)C1CCCn2c1nc3sc4CCCCc4c3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A23 mock treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 0.0692 0.3642 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 A24 mock treatment 0.111 0.249 0.33 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.2725 0.7843 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B01 compound treatment 3.0 3.14 2.17 -0.125 -0.0372 -0.04 1.25 1.2586018258427 0.458373540044795 1.495 0.6749 3209616 TimTec1_001079 O=c1oc(nc2scc(c3ccccc3)c12)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B02 compound treatment 1.0 1.14 1.52 1.286 1.37 1.17 2.286 2.2946018258427 0.582566840431449 1.8901 0.9425 1252791 TimTec1_001080 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4ccco4)C(=S)Nc5cccc(Cl)c5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B03 compound treatment 0.286 0.424 0.57 0.125 0.213 0.21 0.125 0.133601825842697 0.0544686755556971 0.4774 0.7889 3083074 TimTec1_001081 CCC(C)NC(=O)CSc1ccc(Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B04 compound treatment 2.0 2.14 1.94 0.375 0.463 0.45 2.5 2.5086018258427 0.599843532031696 1.7254 0.8296 3083076 TimTec1_001082 O=C(CCCCn1cnc2ccccc12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B05 compound treatment 0.0 0.138 0.18 -0.273 -0.185 -0.18 -0.222 -0.213398174157303 -0.0870011756129582 -0.0475 -0.175 1133090 TimTec1_001083 C1CC2=C(Nc3ncnn3C2c4ccccc4)c5ccccc5C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B06 compound treatment 0.143 0.281 0.38 0.5 0.588 0.57 6.222 6.2306018258427 0.74895526114709 0.9777 0.9653 1354657 TimTec1_001084 CC1CN(C)C(C(C)C21NC(=O)NC2=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B07 compound treatment 0.25 0.388 0.52 0.556 0.644 0.62 0.364 0.372601825842697 0.151907564400967 0.7468 0.9055 3083078 TimTec1_001085 Clc1cnn(Cc2ccccc2)c(=S)c1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B08 compound treatment 1.0 1.14 1.52 0.75 0.838 0.81 0.143 0.151601825842697 0.0618071692762614 1.3821 0.8013 3209617 TimTec1_001086 OC(=O)[C@H]1NC(=O)C1Cc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B09 compound treatment 1.417 1.55 1.73 -0.091 -0.00317 0.0 0.111 0.119601825842697 0.0487609582174805 1.0274 0.5923 1612069 TimTec1_001087 Nc1sc2CCCc2c1C(=O)Nc3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B10 compound treatment 1.0 1.14 1.52 1.0 1.09 1.05 1.143 1.1516018258427 0.439421637483915 1.7399 0.915 3083081 TimTec1_001088 CC/1=NN(C(=O)\C1=C\2/C(=O)Nc3ccccc23)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B11 compound treatment 1.111 1.25 1.58 0.5 0.588 0.57 0.333 0.341601825842697 0.139269047437773 1.3241 0.7836 1674088 TimTec1_001089 Nn1c(nc2ccccc2c1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B12 compound treatment 1.857 1.99 1.9 1.0 1.09 1.05 1.143 1.1516018258427 0.439421637483915 1.9569 0.884 1517968 TimTec1_001090 O=C(N1CCc2ccccc12)c3cccc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B13 compound treatment 0.444 0.582 0.78 0.0 0.0878 0.09 0.091 0.0996018258426967 0.0406070763057424 0.5215 0.6658 1537974 TimTec1_001091 Nc1sc2CCCCCc2c1C(=O)Nc3cccc(Cl)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B14 compound treatment 0.167 0.305 0.41 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.3157 0.7523 3083084 TimTec1_001092 CCCNC(=O)Cn1nc(cc1C)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B15 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2273 0.8225 3209740 TimTec1_001093 Cc1cc(Br)c(NC(=O)C2C(C)(C)C2(C)C)c(Br)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B16 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.047 0.5506 1410434 TimTec1_001094 CC(C)(C)c1nc2ccccc2c(=O)n1c3ccc(F)cc3F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B17 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.444 -0.435398174157303 -0.177509264833251 0.1632 0.3853 3083156 TimTec1_001095 CCOC(=O)c1ccc(/N=C/c2ccc(CC)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B18 compound treatment 0.714 0.852 1.14 0.667 0.755 0.73 2.857 2.8656018258427 0.624834318324585 1.44 0.9663 1578203 TimTec1_001096 Fc1ccc(NC(=O)CCC(=O)N(Cc2ccccc2)Cc3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B19 compound treatment -0.143 -0.00531 -0.01 1.375 1.46 1.2 -0.2 -0.191398174157303 -0.0780319055100464 0.6446 0.5353 3083160 TimTec1_001097 CC(=O)Nc1nonc1/N=C\c2ccc(F)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B20 compound treatment -0.143 -0.00531 -0.01 2.0 2.09 1.37 0.125 0.133601825842697 0.0544686755556971 0.8199 0.5968 1344731 TimTec1_001098 Fc1ccc(CNC(=O)c2ccccc2C(=O)Cc3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B21 compound treatment 1.667 1.8 1.83 -0.3 -0.212 -0.21 0.5 0.508601825842697 0.207353961400786 1.059 0.5708 1376655 TimTec1_001099 COc1cc(SC)ccc1C(=O)NC2CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B22 compound treatment 2.0 2.14 1.94 1.875 1.96 1.34 -0.429 -0.420398174157303 -0.171393853399447 1.7972 0.7594 3209741 TimTec1_001100 Oc1ccc(cc1)C(=O)N2Cc3ccccc3N=C2S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B23 mock treatment -0.5 -0.362 -0.48 0.143 0.231 0.22 -0.222 -0.213398174157303 -0.0870011756129582 -0.2008 -0.3716 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 B24 mock treatment 0.143 0.281 0.38 0.0 0.0878 0.09 53.778 53.7866018258427 0.936027667454704 0.8061 0.7966 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C01 compound treatment 0.5 0.638 0.85 1.75 1.84 1.31 1.125 1.1336018258427 0.43606180569142 1.5018 0.9243 3209742 TimTec1_001101 Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3)c2C#N)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C02 compound treatment 1.0 1.14 1.52 0.143 0.231 0.22 0.75 0.758601825842697 0.309277485297512 1.1856 0.7562 3083163 TimTec1_001102 CCN(CC)c1cc(nc(SCC(=O)c2cccs2)c1C#N)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C03 compound treatment 0.286 0.424 0.57 2.778 2.87 1.51 0.5 0.508601825842697 0.207353961400786 1.3206 0.8105 3083164 TimTec1_001103 N=c1sc2ccccc2n1C(=O)OCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C04 compound treatment 0.5 0.638 0.85 1.5 1.59 1.24 2.625 2.6336018258427 0.609090470949453 1.5609 0.9606 3209743 TimTec1_001104 COc1cccc(c1)[C@@H]2[C@H](N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)c5ccc(OC)c(F)c5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C05 compound treatment 1.143 1.28 1.6 0.25 0.338 0.33 1.375 1.3836018258427 0.478526655735825 1.3902 0.8159 1213390 TimTec1_001105 O=C(CSC1OC2C=CC=CC2=N1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C06 compound treatment 0.5 0.638 0.85 2.5 2.59 1.47 -0.2 -0.191398174157303 -0.0780319055100464 1.2956 0.7618 3209744 TimTec1_001106 CC1CC(=O)C2=C(O1)OC(=C(C#N)C2c3ccccc3C(F)(F)F)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C07 compound treatment 1.125 1.26 1.59 0.6 0.688 0.67 0.625 0.633601825842697 0.258315723349149 1.4531 0.8325 1713226 TimTec1_001107 COc1cc2ccc(=O)oc2c(OC3OC(CO)C(O)C(O)C3O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C08 compound treatment 1.571 1.71 1.8 1.308 1.4 1.18 0.111 0.119601825842697 0.0487609582174805 1.7457 0.8123 3083167 TimTec1_001108 Cc1ccc(CSc2nc(ccc2C#N)C(=O)O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C09 compound treatment 0.6 0.738 0.99 -0.077 0.0108 0.01 -0.3 -0.291398174157303 -0.118801315068737 0.5068 0.5102 3209745 TimTec1_001109 COc1cc(cc(OC)c1OC)c2c(C#N)c(SCC#N)nc(N)c2C(=O)OC(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C10 compound treatment 1.111 1.25 1.58 3.276 3.36 1.58 0.125 0.133601825842697 0.0544686755556971 1.8585 0.8303 3083169 TimTec1_001110 CCc1ccc(cc1)[C@@H]2[C@H]3CN(CC=C3C(C#N)(C#N)C(=C2C#N)N)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C11 compound treatment 0.308 0.446 0.6 2.125 2.21 1.4 2.875 2.8836018258427 0.625985822717501 1.5134 0.9201 3209746 TimTec1_001111 Fc1cccc(CSC(=C(C#N)C#N)Nc2ccccc2Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C12 compound treatment 1.769 1.91 1.87 3.111 3.2 1.56 17.8 17.8086018258427 0.861078178629206 2.4758 0.9592 3209747 TimTec1_001112 COC(=O)C1=C(N)OC2=C(C1c3ccc(cc3)C(=O)OC)C(=O)CC(C)(C)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C13 compound treatment 1.429 1.57 1.74 1.889 1.98 1.35 0.875 0.883601825842697 0.360239247245874 1.9898 0.8927 1123898 TimTec1_001113 COC(=O)[C@@]1(C#N)C([C@@H](C#N)N2[C@@H]1C=Cc3ccccc23)c4cc(OC)cc(OC)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C14 compound treatment 0.222 0.36 0.48 0.286 0.374 0.36 0.364 0.372601825842697 0.151907564400967 0.5743 0.9252 1317642 TimTec1_001114 COc1ccc(cc1)c2cc(SCCN3CCOCC3)c(C#N)c(n2)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C15 compound treatment 1.625 1.76 1.82 4.333 4.42 1.68 2.75 2.7586018258427 0.617787756398035 2.3775 0.9314 3083174 TimTec1_001115 CCOC(=O)C1=C(N)SC(=C(C#N)C1c2ccco2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C16 compound treatment 0.714 0.852 1.14 1.375 1.46 1.2 2.75 2.7586018258427 0.617787756398035 1.7077 0.9666 1197248 TimTec1_001116 Cc1cc2CC(=C(C#N)C(c3cccc(COc4ccccc4Cl)c3)c2c(=O)o1)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C17 compound treatment 0.778 0.916 1.22 2.1 2.19 1.39 2.0 2.0086018258427 0.556067194301071 1.8328 0.9462 3209748 TimTec1_001117 CCOC(=O)C1=C(OC(=C(C#N)C1c2ccc(cc2)c3ccccc3)N)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C18 compound treatment -0.333 -0.195 -0.26 -0.727 -0.639 -0.62 0.0 0.00860182584269665 0.00350691360733426 -0.506 -0.7533 3083176 TimTec1_001118 CC1CCN(CC1)C(=O)c2ccc(cc2)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C19 compound treatment 0.8 0.938 1.25 3.4 3.49 1.59 3.1 3.1086018258427 0.639622459231985 2.0132 0.9468 3209749 TimTec1_001119 CC1=C(C#N)C(C2=C(CC(CC2=O)c3ccc(Br)cc3)O1)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C20 compound treatment -0.556 -0.418 -0.56 -0.308 -0.22 -0.21 -0.111 -0.102398174157303 -0.041747131002812 -0.47 -0.7835 3083178 TimTec1_001120 CC(=O)NC(c1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C21 compound treatment 0.417 0.555 0.74 0.286 0.374 0.36 0.0 0.00860182584269665 0.00350691360733426 0.6391 0.7746 3209750 TimTec1_001121 COc1ccc(cc1OC)C(=O)COC2=C(C#N)C3(CCCC3)C(C#N)C(=S)N2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C22 compound treatment 0.0 0.138 0.18 0.053 0.141 0.14 -0.1 -0.0913981741573034 -0.037262495951356 0.1635 0.7044 3083180 TimTec1_001122 C1CCc2c(C1)sc3ncnc(Sc4ccccc4)c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C23 mock treatment -0.643 -0.505 -0.68 -0.333 -0.245 -0.24 -0.222 -0.213398174157303 -0.0870011756129582 -0.5773 -0.8004 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 C24 mock treatment -0.533 -0.395 -0.53 -0.182 -0.0942 -0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.408 -0.751 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D01 compound treatment 2.125 2.26 1.98 0.714 0.802 0.78 1.273 1.2816018258427 0.462233574402887 1.8558 0.8542 1699716 TimTec1_001123 CCc1nc2sc(C)c(C)c2c(=O)n1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D02 compound treatment 1.182 1.32 1.62 1.429 1.52 1.22 2.0 2.0086018258427 0.556067194301071 1.9621 0.9322 3209751 TimTec1_001124 CC1(C)C(C(=O)NN2C(=O)c3ccccc3C2=O)C1(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D03 compound treatment 0.625 0.763 1.02 0.143 0.231 0.22 0.571 0.579601825842697 0.236300242187456 0.8541 0.7981 3082090 TimTec1_001125 CC(C)(C)NC(=O)CSc1ccc(Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D04 compound treatment 0.375 0.513 0.69 0.286 0.374 0.36 0.333 0.341601825842697 0.139269047437773 0.6851 0.87 1162107 TimTec1_001126 CC(C)N1CCC2(CC1)C(=C(O)NC3=C2C(=O)CC(C)(C)C3)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D05 compound treatment 4.429 4.57 2.36 5.5 5.59 1.76 0.571 0.579601825842697 0.236300242187456 2.517 0.8516 3209752 TimTec1_001127 COc1ccc(cc1)N2Cc3ccccc3C4(CCOCC4)C2=N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D06 compound treatment 3.429 3.57 2.24 5.778 5.87 1.78 0.714 0.722601825842697 0.294600497856383 2.4881 0.8662 3209753 TimTec1_001128 COc1ccc(/N=C(\C)/c2c([nH]n(c3nc4ccccc4s3)c2=O)C(F)(F)F)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D07 compound treatment 1.25 1.39 1.66 2.4 2.49 1.45 0.5 0.508601825842697 0.207353961400786 1.9149 0.8652 1727579 TimTec1_001129 Clc1c(NCC2CCCO2)cnn(Cc3ccccc3)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D08 compound treatment 1.0 1.14 1.52 4.857 4.94 1.72 3.0 3.0086018258427 0.633728996168941 2.2384 0.9391 3082095 TimTec1_001130 Cc1ccc(cc1)C2=NNC(=S)C3=CNc4ccccc4N23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D09 compound treatment 5.556 5.69 2.46 3.048 3.14 1.55 3.071 3.0796018258427 0.637939654666255 2.6842 0.9015 1199669 TimTec1_001131 CCOc1ccc(NC(=O)c2c(N)sc3CCCc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D10 compound treatment -0.437 -0.299 -0.4 -0.231 -0.143 -0.14 0.167 0.175601825842697 0.0715918275703471 -0.2697 -0.628 1714748 TimTec1_001132 NC(=O)CSc1nc2CC3=C(CCC3)c2c(=O)n1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D11 compound treatment -0.474 -0.336 -0.45 4.556 4.64 1.7 1.053 1.0616018258427 0.422082203394336 0.966 0.534 1348333 TimTec1_001133 O=c1oc(nc2ccccc12)c3ccccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D12 compound treatment -0.049 0.0887 0.12 0.621 0.709 0.69 1.474 1.4826018258427 0.49316500634442 0.7494 0.8782 1118692 TimTec1_001134 O=C(N1CCCc2ccccc12)c3cccc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D13 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 0.1579 0.4441 1352264 TimTec1_001135 CN(C)C(=O)c1c(NC(=O)c2ccc(C)cc2)sc3CCCCCc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D14 compound treatment 0.857 0.995 1.33 -0.058 0.0298 0.03 1.125 1.1336018258427 0.43606180569142 1.0361 0.7403 3209754 TimTec1_001136 CCc1c(C)sc(NC(=O)/C=C/c2ccc(F)cc2)c1C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D15 compound treatment 3.714 3.85 2.28 1.143 1.23 1.12 4.375 4.3836018258427 0.697541538039329 2.3609 0.898 3082099 TimTec1_001137 C=CC[n+]1ccc2ccccc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D16 compound treatment 1.375 1.51 1.72 0.25 0.338 0.33 -0.062 -0.0533981741573034 -0.0217701203190537 1.1667 0.668 3209755 TimTec1_001138 FC(F)(F)c1cccc(c1)C(=O)Oc2ccc(cc2)C3SCCS3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D17 compound treatment -0.125 0.0127 0.02 -0.083 0.00483 0.0 -0.143 -0.134398174157303 -0.0547933420615929 -0.0191 -0.3326 3082101 TimTec1_001139 CCOc1ccc2ccccc2c1/C=N/c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D18 compound treatment 2.5 2.64 2.07 3.545 3.63 1.61 0.75 0.758601825842697 0.309277485297512 2.302 0.8723 1260565 TimTec1_001140 Clc1ccc(NC(=O)CN2CCCc3ccccc23)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D19 compound treatment 9.889 10.0 2.67 13.091 13.2 1.99 4.125 4.1336018258427 0.688179931598098 3.0916 0.9079 1408681 TimTec1_001141 NNC(=O)c1cccc(Cn2cccn2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D20 compound treatment 0.875 1.01 1.35 5.8 5.89 1.78 1.6 1.6086018258427 0.510323922271741 2.1038 0.9172 3209756 TimTec1_001142 CC(C)Cn1c(=O)c2ccccc2[nH]c1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D21 compound treatment 1.273 1.41 1.67 3.545 3.63 1.61 4.778 4.7866018258427 0.711145454906936 2.3032 0.9498 1521586 TimTec1_001143 Cc1ccccc1OCc2nnc(SCC(=O)N)n2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D22 compound treatment 8.7 8.84 2.63 9.667 9.75 1.92 3.286 3.2946018258427 0.649937019914007 3.0042 0.9041 3209757 TimTec1_001144 COc1ccc(/C=N/C2=NNC(=O)C(CC(=O)O)S2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D23 mock treatment -0.737 -0.599 -0.8 -0.412 -0.324 -0.31 -0.152 -0.143398174157303 -0.058462588921875 -0.6775 -0.7856 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 D24 mock treatment -0.25 -0.112 -0.15 -1.593 -1.51 -1.46 -0.611 -0.602398174157303 -0.245594178796264 -1.0699 -0.7202 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E01 compound treatment -0.222 -0.0843 -0.11 1.083 1.17 1.09 0.009 0.0176018258426967 0.00717616046761639 0.5686 0.5187 1632993 TimTec1_001145 NC(=O)c1cnn2c(N)c(C#N)cnc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E02 compound treatment 2.0 2.14 1.94 3.556 3.64 1.61 2.0 2.0086018258427 0.556067194301071 2.3715 0.9182 1454243 TimTec1_001146 CC(C)OC(=O)C1=C(C)SC(=C(C#N)C1c2ccc(cc2)C(C)C)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E03 compound treatment 0.889 1.03 1.37 0.1 0.188 0.18 0.375 0.383601825842697 0.156392199452423 0.9877 0.7089 3082105 TimTec1_001147 COc1cc(/C=N\C2=NN(CC2)c3ccccc3)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E04 compound treatment 0.111 0.249 0.33 0.5 0.588 0.57 0.75 0.758601825842697 0.309277485297512 0.6991 0.9602 3209876 TimTec1_001148 C[C@@H]1[C@H](N2C=Cc3ccccc3[C@@H]2C1(C#N)C#N)c4ccc(F)c(Br)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E05 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.182 -0.173398174157303 -0.0706934117894821 0.0447 0.2229 1448274 TimTec1_001149 Cc1ccc2cccc(SC(=O)NCC3CCCO3)c2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E06 compound treatment 0.0 0.138 0.18 0.105 0.193 0.19 0.25 0.258601825842697 0.10543043750406 0.2749 0.9729 3082108 TimTec1_001150 NC1=C(C#N)C(C2=C(O1)C(=O)CCC2)c3ccccc3C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E07 compound treatment 1.125 1.26 1.59 1.821 1.91 1.33 0.5 0.508601825842697 0.207353961400786 1.8075 0.8666 1046360 TimTec1_001151 CC(=O)OCC1OC(C(OC(=O)C)C1OC(=O)C)n2ccc(=O)[nH]c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E08 compound treatment 0.375 0.513 0.69 0.7 0.788 0.76 0.625 0.633601825842697 0.258315723349149 0.9852 0.9317 1129068 TimTec1_001152 CN1CCc2c(nc(OCc3ccccc3Br)c(C#N)c2C1)c4cccs4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E09 compound treatment 3.375 3.51 2.23 4.75 4.84 1.71 1.375 1.3836018258427 0.478526655735825 2.5529 0.8951 3082110 TimTec1_001153 CSc1nc(SCC(=O)c2ccc3OCOc3c2)nc(N)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E10 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.0118 -0.0478 1730487 TimTec1_001154 Cc1nc(C(=O)N)c(NCC=C)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E11 compound treatment 1.222 1.36 1.64 0.75 0.838 0.81 0.5 0.508601825842697 0.207353961400786 1.5368 0.8333 1334043 TimTec1_001155 COc1cc2CCN(Cc2cc1OC)C(=O)Cn3c(C)cc(C)c(C#N)c3=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E12 compound treatment 2.875 3.01 2.14 0.625 0.713 0.69 0.75 0.758601825842697 0.309277485297512 1.8151 0.7983 1513685 TimTec1_001156 O=C(c1ccccc1)[C@@]2(C[C@@H](C#N)N3[C@@H]2C=Cc4ccccc34)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E13 compound treatment 0.444 0.582 0.78 -0.167 -0.0792 -0.08 -0.079 -0.0703981741573033 -0.0287009199440311 0.3881 0.4964 1696559 TimTec1_001157 CCN(CC)c1c(C#N)c(SCC(=O)c2cccs2)cc3CCCCc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E14 compound treatment 0.625 0.763 1.02 2.0 2.09 1.37 1.222 1.2306018258427 0.453575794930475 1.6431 0.9288 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E15 compound treatment 1.889 2.03 1.91 0.7 0.788 0.76 0.375 0.383601825842697 0.156392199452423 1.6316 0.7922 1628055 TimTec1_001159 OC(=O)c1ccc(cc1)c2cc(c3cccs3)c(C#N)c(SCc4cccs4)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E16 compound treatment 0.286 0.424 0.57 0.333 0.421 0.41 -0.06 -0.0513981741573033 -0.0209547321278799 0.5502 0.7881 1516512 TimTec1_001160 CC1=C(C(C(=C(S)S1)C#N)c2ccc[nH]2)C(=O)OCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E17 compound treatment 0.125 0.263 0.35 -0.462 -0.374 -0.36 -0.222 -0.213398174157303 -0.0870011756129582 -0.0567 -0.1107 1382001 TimTec1_001161 COc1cc(OC)cc(c1)C2C(=C(N)Nc3oc(C)nc23)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E18 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.0129 0.0955 3082493 TimTec1_001162 CC(C)(C)c1ccc(cc1)C(=O)N2CCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E19 compound treatment 0.5 0.638 0.85 0.5 0.588 0.57 1.857 1.8656018258427 0.541042896575878 1.1331 0.9777 3082494 TimTec1_001163 FC(F)(F)c1cc(c2cccs2)c(C#N)c(S)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E20 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.25 -0.241398174157303 -0.0984166102893915 -0.0256 -0.104 3209878 TimTec1_001164 CC1(C)C(C(=O)Nc2ccccc2C(F)(F)F)C1(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E21 compound treatment 0.75 0.888 1.19 1.889 1.98 1.35 0.1 0.108601825842697 0.0442763231660246 1.4885 0.8288 3209879 TimTec1_001165 CC(C)N1C/C(=C\c2ccccc2)/C(=O)\C(=C/c3ccccc3)\C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E22 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.0129 0.0955 1473801 TimTec1_001166 CCOC(=O)c1c(N)sc2c(OCC)c(Br)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E23 mock treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.184 0.5212 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 E24 mock treatment -0.333 -0.195 -0.26 -0.125 -0.0372 -0.04 -0.333 -0.324398174157303 -0.132255220223104 -0.2479 -0.8406 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F01 compound treatment 0.273 0.411 0.55 0.625 0.713 0.69 0.667 0.675601825842697 0.275438875363799 0.8745 0.9465 1148234 TimTec1_001167 Cc1sc(NC(=O)c2ccccc2)c(C(=O)N3CCCCC3)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F02 compound treatment 1.5 1.64 1.77 0.444 0.532 0.51 2.429 2.4376018258427 0.594324863440263 1.6614 0.8585 3082495 TimTec1_001168 NCc1c[nH]nc1c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F03 compound treatment 0.0 0.138 0.18 0.625 0.713 0.69 0.125 0.133601825842697 0.0544686755556971 0.5362 0.7485 3082496 TimTec1_001169 CCCCC(=O)c1ccc(C)[nH]c1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F04 compound treatment 0.167 0.305 0.41 0.1 0.188 0.18 0.0 0.00860182584269665 0.00350691360733426 0.3422 0.7671 3209880 TimTec1_001170 FC(F)(F)c1cc([nH]c(=S)c1C#N)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F05 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 1552345 TimTec1_001171 OC1CS(=O)(=O)CC1NCc2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F06 compound treatment 0.571 0.709 0.95 2.0 2.09 1.37 0.875 0.883601825842697 0.360239247245874 1.5475 0.9069 3209881 TimTec1_001172 Cn1ncc(Br)c1c2nc3ccccc3[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F07 compound treatment 1.167 1.3 1.61 0.231 0.319 0.31 0.125 0.133601825842697 0.0544686755556971 1.1421 0.6942 1231705 TimTec1_001173 Clc1c(NCCc2ccccc2)cnn(c3ccccc3)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F08 compound treatment 0.125 0.263 0.35 -0.1 -0.0122 -0.01 -0.25 -0.241398174157303 -0.0984166102893915 0.1391 0.3813 3082497 TimTec1_001174 COc1ccc(cc1)C2=NNC(=S)C3=CNc4ccccc4N23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F09 compound treatment 0.875 1.01 1.35 -0.455 -0.367 -0.36 0.5 0.508601825842697 0.207353961400786 0.696 0.4919 1268647 TimTec1_001175 O=C(Nc1ccccc1)c2c(NC(=O)c3ccccc3)sc4CCCCc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F10 compound treatment 0.9 1.04 1.39 0.833 0.921 0.89 -0.143 -0.134398174157303 -0.0547933420615929 1.284 0.7782 1547144 TimTec1_001176 CC(NC(=O)CSc1nc2CC3=C(CCCC3)c2c(=O)n1C)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F11 compound treatment 0.4 0.538 0.72 0.286 0.374 0.36 0.0 0.00860182584269665 0.00350691360733426 0.626 0.7778 1204419 TimTec1_001177 CC1CCc2c(C(=O)Nc3ccc(Cl)cc3)c(N)sc2C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F12 compound treatment 0.286 0.424 0.57 1.125 1.21 1.11 -0.071 -0.0623981741573033 -0.0254393671793359 0.952 0.7649 1256297 TimTec1_001178 C(Cc1ccco1)C2NCCn3cccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F13 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 -0.065 -0.3631 1201070 TimTec1_001179 CCOC(=O)c1c(NC(=O)C)sc2CCCCCc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F14 compound treatment 1.0 1.14 1.52 1.0 1.09 1.05 0.444 0.452601825842697 0.184523092047919 1.5927 0.8567 1590373 TimTec1_001180 CC(NC(=O)CC(c1ccccc1)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F15 compound treatment 0.5 0.638 0.85 1.4 1.49 1.21 0.0 0.00860182584269665 0.00350691360733426 1.1928 0.8059 1021946 TimTec1_001181 OC(=O)C1CCCN1C(=O)OCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F16 compound treatment -0.143 -0.00531 -0.01 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 -0.0648 -0.5949 3209882 TimTec1_001182 CCOc1ccc(cc1)N2C(=O)CCC2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F17 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 -0.375 -0.366398174157303 -0.149378372237754 -0.117 -0.3489 3209883 TimTec1_001183 CCn1c2C(=O)CCCc2c3cc(Br)ccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F18 compound treatment 0.667 0.805 1.08 0.75 0.838 0.81 3.286 3.2946018258427 0.649937019914007 1.4647 0.9791 1674582 TimTec1_001184 OCCN(CC(=O)Nc1ccc(F)cc1)C(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F19 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.25 0.258601825842697 0.10543043750406 0.2861 0.9675 1384058 TimTec1_001185 Cc1ccc2oc3nc(N)c(cc3c(=O)c2c1)c4ccc(Cl)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F20 compound treatment 0.286 0.424 0.57 1.778 1.87 1.32 0.375 0.383601825842697 0.156392199452423 1.1793 0.8163 1143739 TimTec1_001186 CC(C)Cn1c(SCC(=O)Nc2ccc(F)cc2F)nc3ccccc3c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F21 compound treatment 3.0 3.14 2.17 1.75 1.84 1.31 0.375 0.383601825842697 0.156392199452423 2.0993 0.827 1602491 TimTec1_001187 COC(=O)c1ccc(NC(=O)CSC(=S)N2CCOCC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F22 compound treatment 4.143 4.28 2.33 2.286 2.37 1.43 2.143 2.1516018258427 0.569857227649054 2.5 0.8953 3082498 TimTec1_001188 Brc1ccc(cc1)C(=O)CN2CCCC2=N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F23 mock treatment -0.455 -0.317 -0.42 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.1938 -0.4479 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 F24 mock treatment 0.125 0.263 0.35 0.286 0.374 0.36 0.462 0.470601825842697 0.191861585768484 0.5225 0.9683 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G01 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.571 0.579601825842697 0.236300242187456 0.1953 0.776 1278450 TimTec1_001189 CCOC(=O)c1cnn2c(N)c(C#N)cnc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G02 compound treatment 1.875 2.01 1.9 0.25 0.338 0.33 0.667 0.675601825842697 0.275438875363799 1.4463 0.7417 1287956 TimTec1_001190 NC1=C(C#N)C(c2ccccc2Cl)c3c(S1)oc(cc3=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G03 compound treatment 0.875 1.01 1.35 1.636 1.72 1.28 0.75 0.758601825842697 0.309277485297512 1.7003 0.8997 1053983 TimTec1_001191 COC(=O)C1CNc2ccccc2C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G04 compound treatment 2.0 2.14 1.94 0.556 0.644 0.62 2.667 2.6756018258427 0.612071430886632 1.8336 0.8616 3082499 TimTec1_001192 COC(=O)C1=C(N)OC(=C(C#N)C1c2ccncc2)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G05 compound treatment 0.625 0.763 1.02 1.667 1.75 1.29 1.7 1.7086018258427 0.522904722455046 1.6356 0.9477 3209884 TimTec1_001193 CC1=CC(C)(C)CC(=S)N1c2cccc(F)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G06 compound treatment 0.333 0.471 0.63 -0.077 0.0108 0.01 0.1 0.108601825842697 0.0442763231660246 0.3949 0.626 3082500 TimTec1_001194 NC1=C(C#N)C(=C(C#N)C(S1)c2cccs2)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G07 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 1.222 1.2306018258427 0.453575794930475 0.3664 0.7484 3209885 TimTec1_001195 O=C1CNC(=S)N1c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G08 compound treatment 2.0 2.14 1.94 -0.417 -0.329 -0.32 -0.222 -0.213398174157303 -0.0870011756129582 0.8861 0.4502 1277858 TimTec1_001196 Cc1c2cc(sc2nc3c(O)cc(=O)[nH]c13)c4cccs4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G09 compound treatment -0.333 -0.195 -0.26 -0.417 -0.329 -0.32 0.0 0.00860182584269665 0.00350691360733426 -0.3327 -0.8075 1296353 TimTec1_001197 CCOC(=O)c1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccncc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G10 compound treatment -0.167 -0.0293 -0.04 -0.222 -0.134 -0.13 -0.364 -0.355398174157303 -0.144893737186298 -0.1813 -0.9132 3209886 TimTec1_001198 OC(=O)c1c(SC(C#N)c2ccc(Cl)cc2)nc(cc1c3ccccc3)c4cccs4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G11 compound treatment 3.714 3.85 2.28 1.083 1.17 1.09 0.111 0.119601825842697 0.0487609582174805 1.9718 0.7811 1298662 TimTec1_001199 COC(=O)C1=C(C)NC(=C(C#N)C1c2ccc3OCCOc3c2)SCC(=O)c4cccs4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G12 compound treatment -0.059 0.0787 0.11 5.833 5.92 1.78 0.273 0.281601825842697 0.114807401702559 1.1556 0.6462 1652210 TimTec1_001200 COC(=O)C1=C(N)OC(=C(C1c2ccc(OC)c(OC)c2)C(=O)OC)CC#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G13 compound treatment 2.0 2.14 1.94 0.7 0.788 0.76 1.286 1.2946018258427 0.464383901072746 1.8288 0.8562 1672888 TimTec1_001201 Oc1cc(=O)c2sc3nc(c4cccnc4)c5CCCCc5c3c2[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G14 compound treatment 0.375 0.513 0.69 0.222 0.31 0.3 0.182 0.190601825842697 0.0777072390041506 0.6138 0.816 1564023 TimTec1_001202 CC(C)c1ccc(cc1)C2C3CN(C)CC=C3C(C#N)(C#N)C(=C2C#N)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G15 compound treatment 1.286 1.42 1.67 -0.25 -0.162 -0.16 0.857 0.865601825842697 0.35290075352531 1.0798 0.6284 3210009 TimTec1_001203 COC(=O)C1=CN2[C@@H](C#N)[C@H](c3cccnc3)C(C2C=C1)(C(=O)OC)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G16 compound treatment 1.875 2.01 1.9 2.111 2.2 1.4 0.4 0.408601825842697 0.166584551842096 2.0009 0.8457 1397215 TimTec1_001204 CCNC(=O)c1sc(C)nc1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G17 compound treatment 2.0 2.14 1.94 0.889 0.977 0.95 0.9 0.908601825842697 0.370431599635547 1.8803 0.8585 3082503 TimTec1_001205 CSc1nc(SCC(=O)C(C)C)nc(N)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G18 compound treatment 8.875 9.01 2.64 7.6 7.69 1.86 0.222 0.230601825842697 0.0940150028276267 2.6509 0.821 1115621 TimTec1_001206 CC(=O)Nc1nc2ccccc2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G19 compound treatment 1.091 1.23 1.57 0.818 0.906 0.88 0.556 0.564601825842697 0.230184830753652 1.5479 0.8522 3210010 TimTec1_001207 NC1=C(C#N)C(c2ccc(Br)cc2)c3c(N1)c4ccccc4oc3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G20 compound treatment -0.273 -0.135 -0.18 -0.083 0.00483 0.0 -0.385 -0.376398174157303 -0.153455313193623 -0.1903 -0.8022 1129886 TimTec1_001208 CC1(C)C(C(=O)Nc2ccccc2C#N)C1(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G21 compound treatment -1.045 -0.907 -1.21 -0.667 -0.579 -0.56 0.8 0.808601825842697 0.329662190076857 -0.8337 -0.6057 1646804 TimTec1_001209 CC1=CC(=C(C#N)C(=S)C1CC(=O)c2cccs2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G22 compound treatment -0.083 0.0547 0.07 -0.25 -0.162 -0.16 0.091 0.0996018258426967 0.0406070763057424 -0.025 -0.1406 1362352 TimTec1_001210 Cc1ccc(cc1)S(=O)(=O)N(CCO)c2cc3CCCCc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G23 mock treatment -1.0 -0.862 -1.15 0.846 0.934 0.9 -0.357 -0.348398174157303 -0.14203987851719 -0.2255 -0.1532 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 G24 mock treatment -0.812 -0.674 -0.9 -0.167 -0.0792 -0.08 -0.4 -0.391398174157303 -0.159570724627427 -0.6568 -0.715 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H01 compound treatment -0.125 0.0127 0.02 -0.167 -0.0792 -0.08 0.5 0.508601825842697 0.207353961400786 0.0853 0.3845 1120313 TimTec1_001211 Cn1c2C(=O)CCCCc2c3cc(ccc13)C4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H02 compound treatment 2.222 2.36 2.0 1.333 1.42 1.19 2.0 2.0086018258427 0.556067194301071 2.1619 0.9036 3082508 TimTec1_001212 CC/1=NN(C(=O)\C1=C/c2c[nH]nc2c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H03 compound treatment 1.778 1.92 1.87 5.286 5.37 1.75 -0.143 -0.134398174157303 -0.0547933420615929 2.0591 0.8035 1013623 TimTec1_001213 NC(=O)c1nnn(Cc2ccccc2)c1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H04 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.1051 0.4765 3210011 TimTec1_001214 FC(F)(F)c1cc(oc(=S)c1C#N)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H05 compound treatment 3.625 3.76 2.26 4.375 4.46 1.69 -0.052 -0.0433981741573033 -0.0176931793631847 2.2708 0.8043 1733044 TimTec1_001215 NC(=O)c1ccc(nc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H06 compound treatment 0.0 0.138 0.18 1.9 1.99 1.35 0.0 0.00860182584269665 0.00350691360733426 0.8876 0.6515 1733896 TimTec1_001216 O=C(NCCC(c1ccccc1)c2ccccc2)c3cc4ccccc4c(=O)o3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H07 compound treatment 8.286 8.42 2.61 10.0 10.1 1.93 1.5 1.5086018258427 0.496834224667043 2.9108 0.8854 1785401 TimTec1_001217 Clc1c(NCC2CCCO2)cn[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H08 compound treatment 1.571 1.71 1.8 14.4 14.5 2.01 4.111 4.1196018258427 0.687632256355051 2.596 0.9325 3210012 TimTec1_001218 Cc1cc(C)c(C(=O)N2Cc3ccccc3N=C2S)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H09 compound treatment 0.818 0.956 1.28 2.0 2.09 1.37 3.778 3.7866018258427 0.673787724433046 1.9192 0.9631 1181388 TimTec1_001219 O=C(Nc1ccccc1)C(=C2CCCC2)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H10 compound treatment 4.167 4.3 2.33 5.333 5.42 1.75 4.538 4.5466018258427 0.703249496382139 2.7644 0.9212 1174029 TimTec1_001220 C(N1CCN(Cc2ccccc2)C1c3ccco3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H11 compound treatment 3.667 3.8 2.27 -0.067 0.0208 0.02 0.0 0.00860182584269665 0.00350691360733426 1.3242 0.5833 1687568 TimTec1_001221 O=C(Nc1ccccc1C(=O)Nc2ccccc2)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H12 compound treatment -0.316 -0.178 -0.24 -0.903 -0.815 -0.79 0.5 0.508601825842697 0.207353961400786 -0.4736 -0.5571 1393827 TimTec1_001222 CCc1ccc(cc1)C(=O)CC2OC(=O)c3c2ccc(OC)c3OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H13 compound treatment 2.375 2.51 2.04 0.083 0.171 0.17 2.889 2.8976018258427 0.62687491563407 1.6348 0.764 1145002 TimTec1_001223 CCC(=O)Nc1sc2CCCCCc2c1C(=O)N3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H14 compound treatment 0.727 0.865 1.16 0.375 0.463 0.45 0.667 0.675601825842697 0.275438875363799 1.0851 0.8545 3210013 TimTec1_001224 Clc1ccc(SC2CC(=O)N(C2=O)c3ccc(Br)cc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H15 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.0066 0.1001 1022241 TimTec1_001225 O=C1CCN(N1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H16 compound treatment 1.5 1.64 1.77 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 1.1244 0.6342 3082550 TimTec1_001226 CC(C)(C)c1ccc(cc1)N2C(=O)CCC2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H17 compound treatment 0.111 0.249 0.33 1.444 1.53 1.22 0.375 0.383601825842697 0.156392199452423 0.9891 0.7738 3210014 TimTec1_001227 N/N=C/1\CCCc2c1[nH]c3ccc(cc23)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H18 compound treatment 4.286 4.42 2.34 4.667 4.75 1.71 1.5 1.5086018258427 0.496834224667043 2.6273 0.8925 1154220 TimTec1_001228 Cc1n[nH]c2oc(=O)c(Cc3cccc(C)c3)c(C)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H19 compound treatment 0.3 0.438 0.59 3.0 3.09 1.54 -0.111 -0.102398174157303 -0.041747131002812 1.2056 0.7296 1503917 TimTec1_001229 Clc1ccc(cc1)C(=O)c2oc3ccccc3c2c4cnn(c4)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H20 compound treatment 0.0 0.138 0.18 1.6 1.69 1.27 1.3 1.3086018258427 0.466674782904268 1.1099 0.8119 1445779 TimTec1_001230 Fc1ccc(CSc2nc3ccccc3c(=O)n2c4ccccc4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H21 compound treatment 4.778 4.92 2.39 4.75 4.84 1.71 3.909 3.9176018258427 0.679429040447574 2.7649 0.9147 1530713 TimTec1_001231 O=C(NCCc1ccc(cc1)S(=O)(=O)N2CCCC2)c3cccc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H22 compound treatment -0.462 -0.324 -0.43 -0.571 -0.483 -0.47 -0.706 -0.697398174157303 -0.284325117877019 -0.6846 -0.9803 3082554 TimTec1_001232 FC(F)(F)C1=Nc2ccccc2N(C1)c3ccc(Cl)c(Cl)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H23 mock treatment -1.5 -1.36 -1.82 -1.095 -1.01 -0.98 -0.735 -0.726398174157303 -0.296148246649039 -1.7854 -0.8555 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 H24 mock treatment -0.632 -0.494 -0.66 -1.714 -1.63 -1.57 -0.85 -0.841398174157303 -0.343033067641533 -1.4886 -0.8547 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I01 compound treatment 0.375 0.513 0.69 1.154 1.24 1.12 0.739 0.747601825842697 0.304792850246056 1.2182 0.9038 1641212 TimTec1_001233 Cc1cc(C)c(C#N)c(SCC(=O)N2CCCCC2)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I02 compound treatment 0.375 0.513 0.69 2.875 2.96 1.53 1.444 1.4526018258427 0.488843186618598 1.5599 0.8943 1202800 TimTec1_001234 CC1=C(C#N)C(C(=C(N)O1)C(=O)OCc2ccccc2)c3cc(F)ccc3F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I03 compound treatment 1.0 1.14 1.52 0.778 0.866 0.84 1.25 1.2586018258427 0.458373540044795 1.6267 0.9057 1249954 TimTec1_001235 CC(C)c1ccc(C)cc1OCc2ccc(N)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I04 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.352 0.613 3210015 TimTec1_001236 COc1cc(OCCN2CCOCC2)ccc1C3C(=C(N)Oc4[nH]c(nc34)C(F)(F)F)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I05 compound treatment 0.375 0.513 0.69 1.391 1.48 1.21 0.333 0.341601825842697 0.139269047437773 1.1729 0.8408 3082557 TimTec1_001237 CC(C)c1ccc(cc1)N2C(=CC(C)(C)NC2=S)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I06 compound treatment 0.556 0.694 0.93 1.357 1.44 1.2 1.571 1.5796018258427 0.506509978853291 1.518 0.9514 1171191 TimTec1_001238 CCCc1n[nH]c2N(C(=C(C#N)C(c3c(C)onc3Cl)c12)N)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I07 compound treatment 0.125 0.263 0.35 0.167 0.255 0.25 0.125 0.133601825842697 0.0544686755556971 0.3766 0.8706 1003607 TimTec1_001239 OC(=O)c1cc(nc2ccccc12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I08 compound treatment -0.059 0.0787 0.11 0.0 0.0878 0.09 0.667 0.675601825842697 0.275438875363799 0.2689 0.8761 1696034 TimTec1_001240 CC(C)OC(=O)c1cc(N)c2c(c(sc2n1)c3cccs3)c4ccc(F)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I09 compound treatment 2.143 2.28 1.98 0.222 0.31 0.3 0.125 0.133601825842697 0.0544686755556971 1.3481 0.6728 3082561 TimTec1_001241 NC(=O)COc1ccc(cc1)C2C(=C(N)Oc3[nH]c(nc23)c4ccccc4)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I10 compound treatment -0.111 0.0267 0.04 0.111 0.199 0.19 -0.111 -0.102398174157303 -0.041747131002812 0.1077 0.5377 1275672 TimTec1_001242 CC(C)(C)c1cc(c2cccs2)c(C#N)c(SCC(=O)Oc3ccccc3)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I11 compound treatment -0.1 0.0377 0.05 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.0398 0.4821 1564906 TimTec1_001243 COCc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccccc3COc4ccc(Cl)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I12 compound treatment 0.625 0.763 1.02 0.571 0.659 0.64 3.714 3.7226018258427 0.670932466010164 1.3443 0.9761 1280361 TimTec1_001244 CC(C)(C)c1nc2C(C(=C(N)Nc2o1)C(=O)N)c3ccc(OCC#N)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I13 compound treatment 0.0 0.138 0.18 1.455 1.54 1.23 2.056 2.0646018258427 0.56160539578613 1.1394 0.8362 1705544 TimTec1_001245 CC(C)c1ccc(cc1)C2C(=C(N)Oc3[nH]c(C)nc23)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I14 compound treatment 1.286 1.42 1.67 3.0 3.09 1.54 3.111 3.1196018258427 0.6402552873933 2.2283 0.9416 1235982 TimTec1_001246 CC1=C(OC(=C(C#N)C1c2ccc(F)cc2)N)C(=O)OCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I15 compound treatment 0.857 0.995 1.33 -0.125 -0.0372 -0.04 0.429 0.437601825842697 0.178407680614116 0.8499 0.6333 1422848 TimTec1_001247 COC(=O)C1=C(C)Oc2oc(C)cc(=O)c2C1c3cccnc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I16 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.3266 0.8187 1729172 TimTec1_001248 Nc1sc(NCC=C)c(C(=O)c2ccc(Br)s2)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I17 compound treatment 0.5 0.638 0.85 -0.6 -0.512 -0.5 0.179 0.187601825842697 0.0764841567173899 0.25 0.2527 1693885 TimTec1_001249 CCCc1nc2C(C(=C(N)Oc2o1)C#N)c3cccc(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I18 compound treatment 0.0 0.138 0.18 0.083 0.171 0.17 0.857 0.865601825842697 0.35290075352531 0.4055 0.9408 1371394 TimTec1_001250 Clc1ccccc1C(=O)NC(c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I19 compound treatment 0.625 0.763 1.02 -0.1 -0.0122 -0.01 0.625 0.633601825842697 0.258315723349149 0.731 0.695 3210016 TimTec1_001251 CC1=C(C#N)C(C2=C(O1)C(=O)CCC2)c3ccccc3C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I20 compound treatment -0.333 -0.195 -0.26 -0.294 -0.206 -0.2 -0.091 -0.0823981741573033 -0.0335932490910739 -0.2854 -0.8638 3082567 TimTec1_001252 CC1(C)C(C(=O)Nc2nccs2)C1(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I21 compound treatment 0.556 0.694 0.93 1.625 1.71 1.28 1.0 1.0086018258427 0.411201009194237 1.5111 0.9258 3210017 TimTec1_001253 COCCC(=O)C1=CSC2=C(C1c3ccncc3)C(=O)CC(C)(C)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I22 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.111 -0.102398174157303 -0.041747131002812 -0.0085 -0.0346 3082601 TimTec1_001254 O=c1n2CCCc2nc3scc(c4ccccc4)c13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I23 mock treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 -0.25 -0.241398174157303 -0.0984166102893915 -0.0678 -0.6387 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 I24 mock treatment -0.222 -0.0843 -0.11 -0.222 -0.134 -0.13 -0.5 -0.491398174157303 -0.200340134186117 -0.2557 -0.9686 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J01 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.0052 -0.0429 1686618 TimTec1_001255 COC(=O)C1(CC2(CC3(CC(C1)(C(=O)OC)C2=O)C(=O)OC)C(=O)OC)C3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J02 compound treatment 0.714 0.852 1.14 0.667 0.755 0.73 0.5 0.508601825842697 0.207353961400786 1.199 0.876 3210018 TimTec1_001256 CCOc1cc(/C=C\2/SC(=N)N(C2=O)c3nccs3)ccc1OCCN4CCOCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J03 compound treatment 0.0 0.138 0.18 2.222 2.31 1.42 0.143 0.151601825842697 0.0618071692762614 0.9612 0.6711 1190635 TimTec1_001257 CC1OC(NC(=O)c2ccccc2F)C(NC(=O)c3ccccc3F)OC1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J04 compound treatment 2.0 2.14 1.94 1.091 1.18 1.09 2.75 2.7586018258427 0.617787756398035 2.1085 0.9121 1013629 TimTec1_001258 OC(=O)c1cc(Cc2ccc(O)c(c2)C(=O)O)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J05 compound treatment 0.286 0.424 0.57 0.9 0.988 0.96 0.333 0.341601825842697 0.139269047437773 0.9596 0.8566 3082606 TimTec1_001259 Clc1ccc(OCCCC(=O)Nc2ccc3OCCOc3c2)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J06 compound treatment 0.429 0.567 0.76 0.5 0.588 0.57 0.857 0.865601825842697 0.35290075352531 0.9697 0.9591 3210135 TimTec1_001260 N/C(=N/C#N)/c1sc2nc3CCCCCc3cc2c1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J07 compound treatment -0.25 -0.112 -0.15 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.2047 -0.9207 3082608 TimTec1_001261 CN(C)CCNc1cn[nH]c(=O)c1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J08 compound treatment 1.714 1.85 1.85 1.125 1.21 1.11 1.0 1.0086018258427 0.411201009194237 1.9446 0.8862 3210136 TimTec1_001262 CS(=O)(=O)NCCOc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J09 compound treatment 1.857 1.99 1.9 0.0 0.0878 0.09 0.857 0.865601825842697 0.35290075352531 1.3479 0.698 1582682 TimTec1_001263 OC(=O)c1ccccc1NC(=O)c2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J10 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 1203455 TimTec1_001264 Nc1ccc(cc1)C(=O)N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J11 compound treatment -0.222 -0.0843 -0.11 -0.143 -0.0552 -0.05 0.125 0.133601825842697 0.0544686755556971 -0.0645 -0.4737 1327302 TimTec1_001265 Cc1ccccc1NC(=O)c2ccccc2NC(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J12 compound treatment 18.5 18.6 2.85 2.143 2.23 1.4 6.714 6.7226018258427 0.759046495245658 2.8959 0.8858 1350742 TimTec1_001266 OC(=O)c1cc(C(=O)O)c2cccc(Cl)c2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J13 compound treatment 0.286 0.424 0.57 0.286 0.374 0.36 0.714 0.722601825842697 0.294600497856383 0.7061 0.9621 1127240 TimTec1_001267 CNC(=O)c1c(N)sc2CCCCCc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J14 compound treatment 3.0 3.14 2.17 0.333 0.421 0.41 -0.125 -0.116398174157303 -0.0474548483410286 1.459 0.6615 3210137 TimTec1_001268 CC(C)(C)c1ccc(cc1)C(=O)CC(N2CCCCC2)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J15 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 0.286 0.294601825842697 0.120107424945189 0.3047 0.9719 1913738 TimTec1_001269 Oc1ccc(/C=N/c2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J16 compound treatment 0.286 0.424 0.57 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.3161 0.5576 1404011 TimTec1_001270 O=C(Cc1ccccc1)Oc2ccc(cc2)C3SCCS3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J17 compound treatment 0.143 0.281 0.38 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.2119 0.5643 1230646 TimTec1_001271 C1CCC(CC1)c2ccc3c(c2)c4CCCc5nccn3c45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J18 compound treatment 0.429 0.567 0.76 0.75 0.838 0.81 0.714 0.722601825842697 0.294600497856383 1.0758 0.9368 3210138 TimTec1_001272 Clc1ccc(CSC2CC(=O)N(C2=O)c3ccc(Br)cc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J19 compound treatment 2.167 2.3 1.99 1.9 1.99 1.35 0.25 0.258601825842697 0.10543043750406 1.9874 0.8266 1613380 TimTec1_001273 CN1C(=O)COc2ccc(cc12)C(=O)c3ccccc3C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J20 compound treatment -0.143 -0.00531 -0.01 2.875 2.96 1.53 0.714 0.722601825842697 0.294600497856383 1.0479 0.6736 1384728 TimTec1_001274 COc1ccc(NCC(C#N)C(=O)NCc2ccc(Cl)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J21 compound treatment 2.0 2.14 1.94 0.125 0.213 0.21 0.571 0.579601825842697 0.236300242187456 1.3757 0.6999 3210139 TimTec1_001275 COc1ccc(CCNC(=N)Nc2nc(C)cc(C)n2)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J22 compound treatment 2.889 3.03 2.15 1.889 1.98 1.35 0.714 0.722601825842697 0.294600497856383 2.1875 0.8573 3082616 TimTec1_001276 SC1=Nc2ccccc2CN1C(=O)c3ccc(Br)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J23 mock treatment -0.342 -0.204 -0.27 -0.091 -0.00317 0.0 -0.087 -0.0783981741573033 -0.0319624727087263 -0.1779 -0.6469 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 J24 mock treatment 0.25 0.388 0.52 -0.111 -0.0232 -0.02 0.083 0.0916018258426967 0.0373455235410472 0.3078 0.5919 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K01 compound treatment 0.0 0.138 0.18 0.1 0.188 0.18 0.0 0.00860182584269665 0.00350691360733426 0.2133 0.8242 3210140 TimTec1_001277 N=c1sc(C(=O)c2ccccc2)c3scc(c4ccccc4)n13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K02 compound treatment 1.444 1.58 1.75 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 1.1985 0.675 1261528 TimTec1_001278 COc1cc(OC)cc(c1)C2C(=C(N)OC(=C2C#N)N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K03 compound treatment 2.0 2.14 1.94 2.273 2.36 1.43 -0.125 -0.116398174157303 -0.0474548483410286 1.9179 0.7957 1566998 TimTec1_001279 COc1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K04 compound treatment 2.125 2.26 1.98 1.444 1.53 1.22 0.4 0.408601825842697 0.166584551842096 1.9437 0.8341 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K05 compound treatment 0.889 1.03 1.37 0.778 0.866 0.84 0.0 0.00860182584269665 0.00350691360733426 1.2784 0.7949 1004876 TimTec1_001281 OC(=O)c1cc(=O)cc(o1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K06 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.4092 0.7639 3082619 TimTec1_001282 Cc1nc(/C=C(/N)\C#N)cn1c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K07 compound treatment 1.778 1.92 1.87 3.5 3.59 1.61 -0.222 -0.213398174157303 -0.0870011756129582 1.9566 0.7932 1429878 TimTec1_001283 COc1ccc2CCC(CC3(O)C(=O)Nc4ccccc43)C(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K08 compound treatment 1.538 1.68 1.78 2.933 3.02 1.54 1.7 1.7086018258427 0.522904722455046 2.2183 0.9201 1203304 TimTec1_001284 Cc1sc2nc(cc(N)c2c1C)C(=O)Oc3ccc(F)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K09 compound treatment 0.25 0.388 0.52 -0.421 -0.333 -0.32 -0.154 -0.145398174157303 -0.0592779771130488 0.0787 0.1284 3210142 TimTec1_001285 NC(=S)/C(=C\Nc1ccccc1C#N)/C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K10 compound treatment 4.778 4.92 2.39 -0.2 -0.112 -0.11 -0.072 -0.0633981741573033 -0.0258470612749228 1.3049 0.5443 1195774 TimTec1_001286 CC(C)c1ccc(cc1)C2C(=C(Oc3[nH]c(C)nc23)C#N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K11 compound treatment -0.562 -0.424 -0.57 4.4 4.49 1.69 0.2 0.208601825842697 0.0850457327247149 0.6965 0.3906 1673016 TimTec1_001287 COc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccc(OC(C)C)c(OC)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K12 compound treatment -0.118 0.0197 0.03 2.667 2.75 1.5 0.364 0.372601825842697 0.151907564400967 0.967 0.6427 1572307 TimTec1_001288 CCCN1CC=C2C(C#N)(C#N)C(=C(C#N)C(c3ccc(OCC(=O)N)cc3)C2(C)C1)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K13 compound treatment 2.571 2.71 2.08 1.75 1.84 1.31 2.143 2.1516018258427 0.569857227649054 2.2898 0.9059 1290293 TimTec1_001289 Cc1nc2c(OC(=C(C#N)C32CCC(CC3)c4ccccc4)N)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K14 compound treatment 0.5 0.638 0.85 0.125 0.213 0.21 0.182 0.190601825842697 0.0777072390041506 0.656 0.7451 1495492 TimTec1_001290 CC(C)N1CC=C2C(C1)C(C(=C(N)C2(C#N)C#N)C#N)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K15 compound treatment 1.429 1.57 1.74 0.273 0.361 0.35 -0.125 -0.116398174157303 -0.0474548483410286 1.1783 0.6641 1213258 TimTec1_001291 CCOC(=O)C(C#N)C(c1[nH]c(C)nc1O)c2cccnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K16 compound treatment 1.375 1.51 1.72 1.222 1.31 1.15 1.0 1.0086018258427 0.411201009194237 1.8898 0.8982 1320005 TimTec1_001292 CCCc1cc(ccc1OC(C)C)C2C(=C(N)Nc3oc(OC)nc23)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K17 compound treatment 1.125 1.26 1.59 0.667 0.755 0.73 -0.055 -0.0463981741573034 -0.0189162616499454 1.3305 0.7593 1432035 TimTec1_001293 CC1(C)CC(=O)C2=C(C1)N(Cc3ccccc3)C(=C(C#N)C42CCOCC4)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K18 compound treatment 0.125 0.263 0.35 -0.267 -0.179 -0.17 0.222 0.230601825842697 0.0940150028276267 0.1569 0.3894 1488829 TimTec1_001294 Clc1cccc(c1)C(=O)N(Cc2ccccc2)Cc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K19 compound treatment 1.444 1.58 1.75 1.818 1.91 1.33 2.0 2.0086018258427 0.556067194301071 2.0965 0.9262 3210143 TimTec1_001295 Fc1ccc(cc1)C(=O)[C@@H]2[C@@H](C#N)[C@@](C#N)([C@@H]3N2C=Cc4ccccc34)C(=O)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K20 compound treatment 0.714 0.852 1.14 1.467 1.55 1.23 0.222 0.230601825842697 0.0940150028276267 1.4227 0.8469 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K21 compound treatment -0.038 0.0997 0.13 7.7 7.79 1.86 0.273 0.281601825842697 0.114807401702559 1.2187 0.6513 1142263 TimTec1_001297 COC(=O)C1=C(C)SC(=C(C#N)C1c2ccc(OC(C)C)c(OC)c2)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K22 compound treatment 0.273 0.411 0.55 -0.25 -0.162 -0.16 0.083 0.0916018258426967 0.0373455235410472 0.2479 0.4332 1427516 TimTec1_001298 O=C(N1CN(Cc2c3CCCCc3sc12)C4CCCCC4)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K23 mock treatment -0.857 -0.719 -0.96 -0.583 -0.495 -0.48 -0.455 -0.446398174157303 -0.181993899884707 -0.937 -0.8599 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 K24 mock treatment -0.789 -0.651 -0.87 -0.278 -0.19 -0.18 -0.462 -0.453398174157303 -0.184847758553815 -0.7157 -0.7874 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L01 compound treatment 1.375 1.51 1.72 0.867 0.955 0.92 2.625 2.6336018258427 0.609090470949453 1.8758 0.9188 1725268 TimTec1_001299 CCc1cc2c(=O)c(coc2cc1OC(=O)C)c3ccn(n3)C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L02 compound treatment 0.222 0.36 0.48 -0.125 -0.0372 -0.04 0.6 0.608601825842697 0.248123370959476 0.4001 0.7378 3082669 TimTec1_001300 N=C1S/C(=C/c2ccco2)/C(=O)N1c3nccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L03 compound treatment -0.143 -0.00531 -0.01 -0.143 -0.0552 -0.05 0.125 0.133601825842697 0.0544686755556971 -0.0035 -0.0456 1704974 TimTec1_001301 COC1C(OC)N(CCN1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L04 compound treatment 2.556 2.69 2.08 1.625 1.71 1.28 0.667 0.675601825842697 0.275438875363799 2.0984 0.8539 1126229 TimTec1_001302 CC(C)(C)c1cc(O)cc(c1CN2CCN(CCN)CC2)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L05 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.1911 0.9013 3210144 TimTec1_001303 O=C1CN2C(=C1c3nc4ccccc4c(=O)[nH]3)NC(=O)c5ccccc25 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L06 compound treatment 0.333 0.471 0.63 5.286 5.37 1.75 0.0 0.00860182584269665 0.00350691360733426 1.3759 0.7397 1508923 TimTec1_001304 CN1CCC2(CC1)C(=C(N)Oc3n[nH]c(C(=O)OC(C)(C)C)c32)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L07 compound treatment 0.111 0.249 0.33 -0.417 -0.329 -0.32 -0.625 -0.616398174157303 -0.25130189613448 -0.1372 -0.2615 1206601 TimTec1_001305 O=c1[nH]nc(c2ccccc2)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L08 compound treatment 1.0 1.14 1.52 2.7 2.79 1.5 0.0 0.00860182584269665 0.00350691360733426 1.7471 0.8174 3210145 TimTec1_001306 COC(=O)c1ccc2ccccc2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L09 compound treatment 4.417 4.55 2.36 1.692 1.78 1.3 2.923 2.9316018258427 0.629010761496971 2.4741 0.8949 1306892 TimTec1_001307 OC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc3CCCCc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L10 compound treatment 0.2 0.338 0.45 8.214 8.3 1.88 6.938 6.9466018258427 0.763290306254824 1.7869 0.8595 1170047 TimTec1_001308 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L11 compound treatment -1.217 -1.08 -1.44 -0.091 -0.00317 0.0 -0.348 -0.339398174157303 -0.138370631656908 -0.9146 -0.6311 1153508 TimTec1_001309 CCc1nc2ccccc2c(=O)n1c3ccc(OC)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L12 compound treatment 0.0 0.138 0.18 -1.088 -1.0 -0.97 0.0 0.00860182584269665 0.00350691360733426 -0.4508 -0.4573 1500311 TimTec1_001310 OC(=O)c1cc(O)nc2c(Cl)cccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L13 compound treatment 0.125 0.263 0.35 -0.25 -0.162 -0.16 -0.111 -0.102398174157303 -0.041747131002812 0.088 0.2274 1714700 TimTec1_001311 CCOc1ccc(NC(=O)C(=C2CCCCCC2)C#N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L14 compound treatment 0.714 0.852 1.14 -0.286 -0.198 -0.19 -0.056 -0.0473981741573034 -0.0193239557455323 0.5354 0.4636 3210146 TimTec1_001312 CN1CCN(CC1)C(CC(=O)c2ccc(C)cc2)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L15 compound treatment 1.143 1.28 1.6 -0.125 -0.0372 -0.04 0.143 0.151601825842697 0.0618071692762614 0.94 0.5861 3082677 TimTec1_001313 C/C(=C/c1ccccc1)/C=N/c2c(C)n(C)n(c3ccccc3)c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L16 compound treatment 0.375 0.513 0.69 -0.125 -0.0372 -0.04 0.75 0.758601825842697 0.309277485297512 0.5535 0.7353 3210147 TimTec1_001314 Clc1ccccc1C(=O)Oc2ccc(cc2)C3SCCS3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L17 compound treatment 2.333 2.47 2.03 2.167 2.25 1.41 0.0 0.00860182584269665 0.00350691360733426 1.9865 0.8043 3082679 TimTec1_001315 Clc1nsnc1N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L18 compound treatment 3.0 3.14 2.17 2.583 2.67 1.48 0.111 0.119601825842697 0.0487609582174805 2.1357 0.8131 1080207 TimTec1_001316 CCn1c(=O)c2ccccc2[nH]c1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L19 compound treatment 0.3 0.438 0.59 1.667 1.75 1.29 0.222 0.230601825842697 0.0940150028276267 1.1372 0.8008 1587528 TimTec1_001317 Clc1nc2ccccc2n3c(nnc13)c4coc5ccccc5c4=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L20 compound treatment 1.0 1.14 1.52 5.917 6.0 1.79 1.0 1.0086018258427 0.411201009194237 2.1466 0.9013 3082732 TimTec1_001318 OC(=O)C(CC(=O)c1ccc(Cl)cc1)Sc2ccc(Br)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L21 compound treatment 6.0 6.14 2.49 1.636 1.72 1.28 3.083 3.0916018258427 0.638638543345853 2.5475 0.8864 3210266 TimTec1_001319 N#Cc1c(SC2CCCC2)nsc1SC3CCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L22 compound treatment -0.054 0.0837 0.11 19.0 19.1 2.07 7.667 7.6756018258427 0.775818458522437 1.7055 0.7717 3210267 TimTec1_001320 Cc1n(C)c(c[n+]1c2c3CCCCCn3n(c4ccccc4)c2=O)c5ccc(C)cc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L23 mock treatment -1.118 -0.98 -1.31 -1.929 -1.84 -1.78 -1.125 -1.1163981741573 -0.455148943927932 -2.0486 -0.9069 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 L24 mock treatment -1.0 -0.862 -1.15 -1.765 -1.68 -1.62 -0.687 -0.678398174157303 -0.276578930060868 -1.7628 -0.8768 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M01 compound treatment 0.286 0.424 0.57 1.333 1.42 1.19 1.0 1.0086018258427 0.411201009194237 1.2498 0.9069 3082736 TimTec1_001321 Cc1ccc(cc1)S(=O)(=O)N2CCC(=C(O)c3ccccc23)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M02 compound treatment 0.571 0.709 0.95 3.0 3.09 1.54 1.0 1.0086018258427 0.411201009194237 1.6762 0.9021 3210268 TimTec1_001322 Cc1nc2C(C(=C(N)N(c2o1)c3ccccc3)C#N)c4c(C)n(nc4Cl)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M03 compound treatment 0.143 0.281 0.38 1.0 1.09 1.05 0.571 0.579601825842697 0.236300242187456 0.9612 0.841 3082738 TimTec1_001323 Nc1cc(ccc1Oc2ccc(cc2)C3CCCCC3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M04 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 1.0 1.0086018258427 0.411201009194237 0.6822 0.8488 1129265 TimTec1_001324 OC(=O)c1c(SCc2ccc(C#N)cc2)nc(c3cccs3)c4CCCCc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M05 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 2.0 2.0086018258427 0.556067194301071 0.5463 0.8798 1016658 TimTec1_001325 C[N+](C)(C)CCOC(=O)c1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M06 compound treatment 0.375 0.513 0.69 4.444 4.53 1.69 0.409 0.417601825842697 0.170253798702378 1.4709 0.8022 1533994 TimTec1_001326 NC1=C(C#N)C(c2c(noc2N1)c3cccc(O)c3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M07 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 0.25 0.258601825842697 0.10543043750406 0.3403 0.9263 1273967 TimTec1_001327 CCOc1ccc2nc(SCC(=O)c3cccs3)sc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M08 compound treatment 0.222 0.36 0.48 0.059 0.147 0.14 0.0 0.00860182584269665 0.00350691360733426 0.3617 0.7214 1285313 TimTec1_001328 CC(C)(C)C1CCC2(CC1)C(C#N)C2(C#N)C(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M09 compound treatment 0.5 0.638 0.85 -0.2 -0.112 -0.11 0.25 0.258601825842697 0.10543043750406 0.4903 0.5663 1588817 TimTec1_001329 CNc1sc(C(=O)CC=C)c(N)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M10 compound treatment 2.0 2.14 1.94 0.222 0.31 0.3 -0.125 -0.116398174157303 -0.0474548483410286 1.2661 0.6446 1441689 TimTec1_001330 CCOC(=O)c1nc2C(C(=C(N)Nc2o1)C#N)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M11 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.2972 0.7648 1280958 TimTec1_001331 CCOc1ccc(cc1OC)C2C=C(N)Oc3[nH]c(COC)nc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M12 compound treatment 1.0 1.14 1.52 0.571 0.659 0.64 0.667 0.675601825842697 0.275438875363799 1.4054 0.8405 1479215 TimTec1_001332 CCc1ccc(cc1)N2C(=C(C#N)C(c3c(C)noc23)c4cccc(Cl)c4)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M13 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.214 0.222601825842697 0.0907534500629315 0.1113 0.8866 3082744 TimTec1_001333 N#C/C=C/N(C#N)c1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M14 compound treatment 1.857 1.99 1.9 9.125 9.21 1.91 2.75 2.7586018258427 0.617787756398035 2.5531 0.925 1118063 TimTec1_001334 CCOC(=O)C1C(=C(OC(=C1C#N)N)c2ccc(Cl)cc2)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M15 compound treatment 0.143 0.281 0.38 0.217 0.305 0.3 0.714 0.722601825842697 0.294600497856383 0.5571 0.9931 3082746 TimTec1_001335 CCOC(=O)N1CCC2(CC1)C(=C(C)Nc3oc(C)nc32)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M16 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 0.091 0.0996018258426967 0.0406070763057424 0.9506 0.6239 3210269 TimTec1_001336 CCCc1nc2c(o1)N(C(=O)OCC)C(=C(C#N)C32CCNCC3)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M17 compound treatment 0.714 0.852 1.14 0.125 0.213 0.21 0.333 0.341601825842697 0.139269047437773 0.8567 0.7351 1631479 TimTec1_001337 CC(C)N1C(=C(C#N)C2(CCNCC2)C(C#N)C1=O)S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M18 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 0.5 0.508601825842697 0.207353961400786 0.0821 0.3045 3210270 TimTec1_001338 CCN(CC)C(=O)c1cccc(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M19 compound treatment 0.429 0.567 0.76 1.625 1.71 1.28 1.0 1.0086018258427 0.411201009194237 1.4131 0.9163 1388678 TimTec1_001339 COc1cc(ccc1OCCN2CCOCC2)C3C(=C(C)Nc4oc(C)nc34)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M20 compound treatment -0.125 0.0127 0.02 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.005 0.2394 3082750 TimTec1_001340 CCOC(=O)c1oc2ccc(/C=N\C(C)(C)C)c(Cl)c2c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M21 compound treatment 1.0 1.14 1.52 0.5 0.588 0.57 0.444 0.452601825842697 0.184523092047919 1.3132 0.8035 3210271 TimTec1_001341 COC(=O)C1=C(OC(=C(C#N)C1c2ccccc2c3ccccc3)C)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M22 compound treatment 1.125 1.26 1.59 0.429 0.517 0.5 0.143 0.151601825842697 0.0618071692762614 1.2441 0.7447 1636367 TimTec1_001342 CCCCN1COc2ccc(CCNC(=O)c3ccc(Cl)cc3)cc2C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M23 mock treatment -0.138 -3.11E-4 0.0 0.125 0.213 0.21 0.111 0.119601825842697 0.0487609582174805 0.1469 0.6936 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 M24 mock treatment 0.1 0.238 0.32 -0.125 -0.0372 -0.04 -0.462 -0.453398174157303 -0.184847758553815 0.0559 0.1515 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N01 compound treatment 0.857 0.995 1.33 1.0 1.09 1.05 1.0 1.0086018258427 0.411201009194237 1.6132 0.9242 3210272 TimTec1_001343 CCc1cc2c(=O)c3c(cn4ccccc34)oc2cc1OC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N02 compound treatment 0.0 0.138 0.18 -0.167 -0.0792 -0.08 -0.125 -0.116398174157303 -0.0474548483410286 0.0346 0.1689 3082752 TimTec1_001344 Nc1nonc1N2C(=N)S/C(=C/c3ccccc3)/C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N03 compound treatment 0.0 0.138 0.18 0.375 0.463 0.45 0.029 0.0376018258426967 0.0153300423793545 0.3739 0.7713 1211420 TimTec1_001345 COc1ccc(cc1)C(=O)N2c3ccccc3CCc4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N04 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.1059 0.7805 1688649 TimTec1_001346 CC(=O)Nc1[nH]c2CCCCCc2c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N05 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.125 0.133601825842697 0.0544686755556971 0.2567 0.9115 1368911 TimTec1_001347 Clc1c(NCc2ccco2)cnn(c3ccccc3)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N06 compound treatment 1.286 1.42 1.67 0.5 0.588 0.57 0.571 0.579601825842697 0.236300242187456 1.4318 0.8025 1227629 TimTec1_001348 COc1ccc(NC2CS(=O)(=O)CC2OC(=O)c3ccc(F)cc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N07 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.9814 0.6431 1520272 TimTec1_001349 O=C(Cc1ccccc1)Nc2c(cnn2c3ccccc3)C(=O)N4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N08 compound treatment 6.0 6.14 2.49 6.2 6.29 1.8 3.571 3.5796018258427 0.664301181367746 2.8616 0.9099 1561090 TimTec1_001350 Cc1cc2nc(SCC(=O)NN)[nH]c2cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N09 compound treatment 1.75 1.89 1.86 0.0 0.0878 0.09 0.714 0.722601825842697 0.294600497856383 1.2939 0.6859 1634252 TimTec1_001351 O=C(Nc1ccccc1C(=O)N2CCN(Cc3ccccc3)CC2)c4ccccn4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N10 compound treatment 0.111 0.249 0.33 2.143 2.23 1.4 1.286 1.2946018258427 0.464383901072746 1.2702 0.8384 1534295 TimTec1_001352 COc1ccc(NC(=O)c2cccs2)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N11 compound treatment 0.111 0.249 0.33 0.143 0.231 0.22 0.286 0.294601825842697 0.120107424945189 0.3903 0.9333 3082818 TimTec1_001353 FC(F)(F)c1nc2ccccc2c(=O)n1c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N12 compound treatment 0.875 1.01 1.35 1.714 1.8 1.3 1.727 1.7356018258427 0.526158149729389 1.8378 0.9418 3210273 TimTec1_001354 Cc1cc(OCc2ccc(Br)cc2)nc(n1)c3ccccc3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N13 compound treatment 0.429 0.567 0.76 -0.083 0.00483 0.0 -0.125 -0.116398174157303 -0.0474548483410286 0.4127 0.5437 1039615 TimTec1_001355 O=c1n(c2ccccc2)c(nc3ccccc13)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N14 compound treatment 0.429 0.567 0.76 0.667 0.755 0.73 -0.25 -0.241398174157303 -0.0984166102893915 0.8025 0.7591 3210274 TimTec1_001356 FC(F)(F)c1cc(NC(=O)C(=S)NCc2ccco2)ccc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N15 compound treatment 0.571 0.709 0.95 -0.071 0.0168 0.02 0.2 0.208601825842697 0.0850457327247149 0.6055 0.6365 3210275 TimTec1_001357 CCOc1nnc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N16 compound treatment 1.333 1.47 1.7 -0.222 -0.134 -0.13 2.857 2.8656018258427 0.624834318324585 1.2652 0.698 3082822 TimTec1_001358 Cc1sc(Cc2ccc(Cl)cc2)nc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N17 compound treatment 1.0 1.14 1.52 0.917 1.0 0.97 0.875 0.883601825842697 0.360239247245874 1.6478 0.895 3082824 TimTec1_001359 N=C1SCC(=O)N1c2nccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N18 compound treatment 0.143 0.281 0.38 0.375 0.463 0.45 0.429 0.437601825842697 0.178407680614116 0.5784 0.9464 3210276 TimTec1_001360 CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc3ccccc3c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N19 compound treatment 0.125 0.263 0.35 0.25 0.338 0.33 1.75 1.7586018258427 0.528884010387134 0.6969 0.9759 1136080 TimTec1_001361 OC(c1oc2ccccc2c1c3cnn(c3)c4ccccc4)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N20 compound treatment 0.7 0.838 1.12 0.769 0.857 0.83 2.778 2.7866018258427 0.619665850334557 1.4833 0.9725 3210277 TimTec1_001362 FC(F)(F)c1cccc(c1)c2nc3ccccc3c(=O)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N21 compound treatment 0.9 1.04 1.39 0.111 0.199 0.19 0.125 0.133601825842697 0.0544686755556971 0.9435 0.6732 3210278 TimTec1_001363 FC(F)(F)c1cc(NC(=O)C(=S)NCCNc2cccc3ccccc23)cc(c1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N22 compound treatment 5.3 5.44 2.44 2.222 2.31 1.42 0.25 0.258601825842697 0.10543043750406 2.2889 0.8103 3082828 TimTec1_001364 COc1ccc(cc1)c2cs/c(=N\Cc3ccccc3)/[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N23 mock treatment -0.538 -0.4 -0.54 0.083 0.171 0.17 0.0 0.00860182584269665 0.00350691360733426 -0.2114 -0.3775 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 N24 mock treatment 0.222 0.36 0.48 0.0 0.0878 0.09 0.9 0.908601825842697 0.370431599635547 0.5406 0.882 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O01 compound treatment 0.5 0.638 0.85 0.75 0.838 0.81 0.625 0.633601825842697 0.258315723349149 1.1097 0.9211 1081644 TimTec1_001365 COc1cc2CCN=C(CC#N)c2cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O02 compound treatment 0.667 0.805 1.08 0.5 0.588 0.57 1.222 1.2306018258427 0.453575794930475 1.2115 0.9328 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O03 compound treatment 1.375 1.51 1.72 1.5 1.59 1.24 1.714 1.7226018258427 0.5245989893379 2.0103 0.9214 3082830 TimTec1_001367 CSc1nnc(c2ccccc2)n1c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O04 compound treatment 0.182 0.32 0.43 0.7 0.788 0.76 0.444 0.452601825842697 0.184523092047919 0.7937 0.8881 3210280 TimTec1_001368 CC(C)(C)OC(=O)N1C(=C(C#N)C2(CCOCC2)c3nc([nH]c13)C(F)(F)F)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O05 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.444 -0.435398174157303 -0.177509264833251 0.1494 0.371 1332895 TimTec1_001369 Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O06 compound treatment 1.75 1.89 1.86 2.538 2.63 1.48 2.222 2.2306018258427 0.577003432504146 2.26 0.9245 1308936 TimTec1_001370 Fc1ccc(cc1)C(=O)CSC2=C(C#N)C(=O)C(C#N)C3(CCCC3)N2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O07 compound treatment 5.143 5.28 2.43 0.6 0.688 0.67 0.222 0.230601825842697 0.0940150028276267 1.8401 0.7306 3210391 TimTec1_001371 O=C(NCCOc1ccccc1c2ccccc2)c3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O08 compound treatment 0.625 0.763 1.02 6.5 6.59 1.81 0.0 0.00860182584269665 0.00350691360733426 1.6382 0.7871 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O09 compound treatment 8.917 9.05 2.64 7.364 7.45 1.85 1.0 1.0086018258427 0.411201009194237 2.8299 0.8707 1300208 TimTec1_001373 Nc1sc(Nc2ccccc2)c(C#N)c1C(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O10 compound treatment 2.375 2.51 2.04 2.45 2.54 1.46 1.286 1.2946018258427 0.464383901072746 2.289 0.8972 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O11 compound treatment -0.235 -0.0973 -0.13 -0.056 0.0318 0.03 2.333 2.3416018258427 0.586530664487742 0.2813 0.4677 1596487 TimTec1_001375 CCCc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3cccc(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O12 compound treatment 2.111 2.25 1.97 2.833 2.92 1.52 8.0 8.0086018258427 0.780974515999714 2.4678 0.9454 3082899 TimTec1_001376 COc1ccc(cc1)[C@H]2NC(=C(C#N)C(=O)[C@@H]2[n+]3ccccc3)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O13 compound treatment 0.375 0.513 0.69 0.143 0.231 0.22 0.125 0.133601825842697 0.0544686755556971 0.5562 0.7693 3210393 TimTec1_001377 NC1=C(C#N)C(c2nc(oc2N1c3ccccc3)c4ccccc4)c5cccc(O)c5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O14 compound treatment 2.667 2.8 2.1 0.857 0.945 0.91 1.625 1.6336018258427 0.513550442571641 2.0393 0.8675 1397691 TimTec1_001378 CC1=C(C(C(=C(N)S1)C#N)c2ccoc2)C(=O)OCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O15 compound treatment 1.167 1.3 1.61 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 1.013 0.626 1415097 TimTec1_001379 CCCc1nc2C(C(=C(N)Nc2o1)C#N)c3ccc(OC(C)C)c(OC)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O16 compound treatment 1.625 1.76 1.82 0.111 0.199 0.19 0.333 0.341601825842697 0.139269047437773 1.2405 0.677 3210394 TimTec1_001380 Clc1cccc(c1)C(=O)N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O17 compound treatment 0.875 1.01 1.35 0.167 0.255 0.25 0.7 0.708601825842697 0.288892780518166 1.0908 0.7758 3082903 TimTec1_001381 Cc1nc2C(C(=C(N)Nc2o1)C#N)c3c[nH]nc3C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O18 compound treatment 1.111 1.25 1.58 0.5 0.588 0.57 0.3 0.308601825842697 0.125815142283405 1.3163 0.7795 1268817 TimTec1_001382 COc1ccccc1NC(=O)c2ccc(cc2)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O19 compound treatment 3.625 3.76 2.26 3.2 3.29 1.57 0.607 0.615601825842697 0.250977229628584 2.3588 0.8525 3210395 TimTec1_001383 COc1cccc(c1)[C@@H]2[C@H]3CC(C)CC=C3C(C#N)(C#N)C(=C2C#N)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O20 compound treatment 0.571 0.709 0.95 -0.1 -0.0122 -0.01 -0.25 -0.241398174157303 -0.0984166102893915 0.4833 0.5074 1627987 TimTec1_001384 CCOC(=O)c1c(NC(=O)C)sc2C(=O)NCCCc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O21 compound treatment 0.077 0.215 0.29 0.5 0.588 0.57 0.5 0.508601825842697 0.207353961400786 0.614 0.916 1713250 TimTec1_001385 CC(C)NC(=O)CSc1cc(c2cccnc2)c3CCCCc3c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O22 compound treatment 3.125 3.26 2.19 3.222 3.31 1.57 0.273 0.281601825842697 0.114807401702559 2.238 0.8296 3210396 TimTec1_001386 CCOC(=O)c1c(N)sc2C(=O)C(CCc12)Sc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O23 mock treatment -1.118 -0.98 -1.31 -0.273 -0.185 -0.18 -0.308 -0.299398174157303 -0.122062867833432 -0.9306 -0.7006 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 O24 mock treatment -0.667 -0.529 -0.71 -0.516 -0.428 -0.41 -0.6 -0.591398174157303 -0.241109543744808 -0.7871 -0.9208 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P01 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 1.25 1.2586018258427 0.458373540044795 0.5165 0.8849 3082907 TimTec1_001387 COc1ccc2c(=S)c(c3cc4ccccc4o3)c(C)oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P02 compound treatment 2.286 2.42 2.02 30.25 30.3 2.14 2.857 2.8656018258427 0.624834318324585 2.7639 0.9182 1033890 TimTec1_001388 C(Cc1nc2ccccc2[nH]1)Cc3nc4ccccc4[nH]3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P03 compound treatment 0.6 0.738 0.99 -0.2 -0.112 -0.11 0.857 0.865601825842697 0.35290075352531 0.7104 0.6746 3082909 TimTec1_001389 S=CC1=C2NCCCN2C3CCCCC31 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P04 compound treatment 0.444 0.582 0.78 -0.143 -0.0552 -0.05 0.5 0.508601825842697 0.207353961400786 0.5378 0.6668 1117255 TimTec1_001390 NC(=N)c1cccc(NC(=O)Nc2cccc(c2)C(=N)N)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P05 compound treatment 0.727 0.865 1.16 0.067 0.155 0.15 0.375 0.383601825842697 0.156392199452423 0.8442 0.7179 1246425 TimTec1_001391 Cc1c(NC2CS(=O)(=O)CC2O)c(=O)n(c3ccccc3)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P06 compound treatment 0.4 0.538 0.72 0.667 0.755 0.73 0.111 0.119601825842697 0.0487609582174805 0.8651 0.843 1671747 TimTec1_001392 O=c1c(C2=NCCCCC2)c3[nH]c(cn3n1c4ccccc4)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P07 compound treatment 0.1 0.238 0.32 6.333 6.42 1.81 1.5 1.5086018258427 0.496834224667043 1.5134 0.7963 1595982 TimTec1_001393 CCCN(CCC)C(=O)c1c(NC(=O)c2ccco2)sc3CC(C)CCc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P08 compound treatment 0.0 0.138 0.18 0.3 0.388 0.38 0.429 0.437601825842697 0.178407680614116 0.4261 0.9371 1216494 TimTec1_001394 NNC(=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P09 compound treatment -0.565 -0.427 -0.57 -0.364 -0.276 -0.27 -0.75 -0.741398174157303 -0.302263658082843 -0.6587 -0.9418 1492209 TimTec1_001395 O=c1[nH]c(nc2ccccc12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P10 compound treatment 0.882 1.02 1.36 5.286 5.37 1.75 14.063 14.0716018258427 0.840457359212417 2.2828 0.9622 1735994 TimTec1_001396 CCn1c(N)c(sc1=S)C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P11 compound treatment -0.594 -0.456 -0.61 -0.077 0.0108 0.01 -0.25 -0.241398174157303 -0.0984166102893915 -0.4029 -0.652 1341596 TimTec1_001397 CCc1nc2ccccc2c(=O)n1c3ccccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P12 compound treatment 1.893 2.03 1.91 -0.513 -0.425 -0.41 1.636 1.6446018258427 0.514952537413653 1.1613 0.5752 1919107 TimTec1_001398 Cc1cc(NCCCN2CCOCC2)nc(n1)c3ccccc3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P13 compound treatment 1.125 1.26 1.59 0.5 0.588 0.57 0.033 0.0416018258426967 0.0169608187617021 1.2579 0.7437 1420208 TimTec1_001399 CCOC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc3CCCc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P14 compound treatment -0.25 -0.112 -0.15 0.143 0.231 0.22 -0.25 -0.241398174157303 -0.0984166102893915 -0.0145 -0.0504 1140583 TimTec1_001400 COc1ccc(C)cc1NC(=O)C(=S)NCc2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P15 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 1.286 1.2946018258427 0.464383901072746 1.1953 0.7506 3210397 TimTec1_001401 NC(=N)NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P16 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 0.286 0.294601825842697 0.120107424945189 0.3104 0.8537 1142293 TimTec1_001402 O=C(Oc1ccc(cc1)C2SCCS2)C3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P17 compound treatment 2.6 2.74 2.09 0.595 0.683 0.66 -0.222 -0.213398174157303 -0.0870011756129582 1.538 0.7011 1739320 TimTec1_001403 Clc1ccccc1C(=O)Nc2nonc2NC=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P18 compound treatment 6.0 6.14 2.49 10.111 10.2 1.93 1.625 1.6336018258427 0.513550442571641 2.8512 0.8923 1453837 TimTec1_001404 O=C(Cc1ccccc1)c2ccccc2C(=O)NCc3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P19 compound treatment 0.786 0.924 1.23 12.444 12.5 1.98 0.0 0.00860182584269665 0.00350691360733426 1.8587 0.7962 1670037 TimTec1_001405 CCc1cccc(CC)c1NC(=O)COc2ccccc2C(=O)N3CCOCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P20 compound treatment 1.429 1.57 1.74 -0.25 -0.162 -0.16 0.375 0.383601825842697 0.156392199452423 1.0036 0.5725 3210398 TimTec1_001406 CC(C)Cc1ccc(/C=C/C(=O)N2CCN(C\C=C\c3ccccc3)CC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P21 compound treatment 1.242 1.38 1.65 3.5 3.59 1.61 10.231 10.2396018258427 0.808858506548271 2.3481 0.9616 3082991 TimTec1_001407 Cc1nc(SCc2noc(CSc3nc(C)c(C)c(C)c3C#N)n2)c(C#N)c(C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P22 compound treatment -0.467 -0.329 -0.44 -0.333 -0.245 -0.24 8.154 8.1626018258427 0.783253567711221 0.061 0.0656 3210399 TimTec1_001408 Cc1ccc2NC(=O)/C(=N\N3C(=O)c4ccccc4C3=O)/c2c1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P23 mock treatment -0.53 -0.392 -0.52 -0.679 -0.591 -0.57 -0.222 -0.213398174157303 -0.0870011756129582 -0.6835 -0.8749 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2066 P24 mock treatment -0.732 -0.594 -0.79 -1.024 -0.936 -0.91 -0.154 -0.145398174157303 -0.0592779771130488 -1.0162 -0.8421 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A01 compound treatment 0.35 0.488 0.65 0.083 0.171 0.17 5.447 5.4556018258427 0.730458239923282 0.8936 0.9 1609023 TimTec1_001409 COc1ccc(CC(=O)n2[nH]c(=O)ccc2=O)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A02 compound treatment 0.143 0.281 0.38 0.048 0.136 0.13 0.5 0.508601825842697 0.207353961400786 0.4123 0.9194 3210400 TimTec1_001410 CCN1C/C(=C\c2ccc3OCOc3c2)/C(=O)\C(=C\c4ccc5OCOc5c4)\C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A03 compound treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 -0.0231 -0.183 3210401 TimTec1_001411 OCC1OC(C(O)C1O)N2C3CCNC(=O)C3N=C2N4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A04 compound treatment 0.429 0.567 0.76 2.429 2.52 1.46 1.667 1.6756018258427 0.518847505010571 1.5783 0.9163 1501937 TimTec1_001412 O=C(Nc1cccc(c1)N2CCCC2=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A05 compound treatment 0.222 0.36 0.48 0.1 0.188 0.18 0.25 0.258601825842697 0.10543043750406 0.4435 0.8451 1302244 TimTec1_001413 CS(=O)(=O)N(Cc1ccccc1)c2ccccc2C(=O)NC3CCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A06 compound treatment 0.0 0.138 0.18 -0.048 0.0398 0.04 -0.167 -0.158398174157303 -0.0645780003556786 0.0912 0.4589 3082998 TimTec1_001414 Nc1nc(SCc2ccccc2)n(n1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A07 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 -0.0351 -0.6084 1224047 TimTec1_001415 COc1ccccc1c2nn(CNc3ccccc3)c(=S)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A08 compound treatment -0.273 -0.135 -0.18 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 -0.1092 -0.6024 3083000 TimTec1_001416 CCOC(=O)c1sc(SC)nc1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A09 compound treatment 0.0 0.138 0.18 0.444 0.532 0.51 0.6 0.608601825842697 0.248123370959476 0.5468 0.9106 1232083 TimTec1_001417 Brc1ccc2C(=O)N(C(c3ccccc3)c4ccccc4)C(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A10 compound treatment 0.111 0.249 0.33 -0.095 -0.00717 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.1899 0.5712 1258394 TimTec1_001418 CCN(CC)C(=O)c1c[nH]c2ccccc2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A11 compound treatment 0.571 0.709 0.95 -0.125 -0.0372 -0.04 -0.143 -0.134398174157303 -0.0547933420615929 0.4945 0.5208 1352649 TimTec1_001419 C(N1CCCN(Cc2ccccc2)C1c3ccncc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A12 compound treatment 6.857 6.99 2.54 0.571 0.659 0.64 0.0 0.00860182584269665 0.00350691360733426 1.8395 0.7012 1285436 TimTec1_001420 Brc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A13 compound treatment -0.05 0.0877 0.12 -0.25 -0.162 -0.16 1.019 1.0276018258427 0.415162345817137 0.2167 0.4721 3210402 TimTec1_001421 COc1cc(cc(OC)c1OC)C/2=NOC(=O)\C2=C/c3ccc(Cl)cc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A14 compound treatment 0.167 0.305 0.41 0.609 0.697 0.67 0.278 0.286601825842697 0.116845872180493 0.6922 0.8687 3083004 TimTec1_001422 CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4cccnc4)C(=O)CC(C)(C)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A15 compound treatment 0.125 0.263 0.35 1.0 1.09 1.05 0.75 0.758601825842697 0.309277485297512 0.9894 0.8584 3210403 TimTec1_001423 CSc1sc(C)cc1C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A16 compound treatment 0.25 0.388 0.52 0.6 0.688 0.67 1.143 1.1516018258427 0.439421637483915 0.9374 0.9853 1473282 TimTec1_001424 N=c1[nH]c(cs1)c2ccc3OCCOc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A17 compound treatment 0.125 0.263 0.35 -0.1 -0.0122 -0.01 -0.111 -0.102398174157303 -0.041747131002812 0.1718 0.4856 1291516 TimTec1_001425 Nc1nonc1NC(=O)CSc2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A18 compound treatment 0.0 0.138 0.18 3.0 3.09 1.54 2.0 2.0086018258427 0.556067194301071 1.3192 0.7985 1069221 TimTec1_001426 CSc1nnnn1c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A19 compound treatment 0.0 0.138 0.18 1.625 1.71 1.28 1.5 1.5086018258427 0.496834224667043 1.1315 0.8174 1502089 TimTec1_001427 COc1ccc(cc1)C2C3CCC=C3C(=C(N)C2(C#N)C#N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A20 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 -0.0288 -0.0958 1057528 TimTec1_001428 CC(=O)Oc1cccc2ccc(O)nc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A21 compound treatment 0.5 0.638 0.85 0.444 0.532 0.51 0.111 0.119601825842697 0.0487609582174805 0.8176 0.82 3210521 TimTec1_001429 Cc1c(C)c(/C=N/O)c(C)c(C)c1/C=N/O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A22 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1551108 TimTec1_001430 CCOC(=O)C1CCN(CC1)C(=O)Nc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A23 mock treatment -0.125 0.0127 0.02 0.625 0.713 0.69 -0.143 -0.134398174157303 -0.0547933420615929 0.3767 0.5438 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 A24 mock treatment -0.556 -0.418 -0.56 -0.125 -0.0372 -0.04 -0.286 -0.277398174157303 -0.11309359773052 -0.4089 -0.7153 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B01 compound treatment 0.143 0.281 0.38 -0.3 -0.212 -0.21 -0.32 -0.311398174157303 -0.126955196980475 0.0247 0.0554 1318272 TimTec1_001431 COc1ccc2nc(sc2c1)C(=O)N3CCN(C)CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B02 compound treatment 0.0 0.138 0.18 1.0 1.09 1.05 0.0 0.00860182584269665 0.00350691360733426 0.7164 0.67 1256461 TimTec1_001432 OC(=O)c1ccc(Nc2nnc(c3ccccc3)c(n2)c4ccccc4)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B03 compound treatment 0.286 0.424 0.57 -0.089 -0.00117 0.0 0.375 0.383601825842697 0.156392199452423 0.4166 0.7091 3083011 TimTec1_001433 FC(F)(F)c1cccc(c1)c2ccc(/C=C(\C#N)/c3ccccc3)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B04 compound treatment 0.333 0.471 0.63 -0.286 -0.198 -0.19 2.0 2.0086018258427 0.556067194301071 0.5735 0.6659 3210522 TimTec1_001434 C(C1COC(=N1)C2=N[C@@H](Cc3ccccc3)CO2)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B05 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.0087 0.0705 3083012 TimTec1_001435 Cc1nnc(/N=C/2\S/C(=C/c3ccc(cc3)C(=O)O)/C(=O)N2CC=C)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B06 compound treatment 0.444 0.582 0.78 0.1 0.188 0.18 1.25 1.2586018258427 0.458373540044795 0.8186 0.889 3210523 TimTec1_001436 C/C(=N\O)/c1ccc2OCCOCCOCCOc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B07 compound treatment -0.125 0.0127 0.02 -0.444 -0.356 -0.34 -0.125 -0.116398174157303 -0.0474548483410286 -0.2167 -0.6218 1208416 TimTec1_001437 O=C1N(CSc2nc3ccccc3s2)c4cccc5cccc1c45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B08 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 3210524 TimTec1_001438 C[C@@H]1[C@@H]2CCC3[C@@](C)(CC(=O)O)CCC[C@]3(C)C2Cc4occc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B09 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.429 0.437601825842697 0.178407680614116 0.5478 0.768 1668666 TimTec1_001439 C(SCc1ccccc1)c2cn3ccccc3n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B10 compound treatment 4.429 4.57 2.36 1.857 1.94 1.34 0.571 0.579601825842697 0.236300242187456 2.2724 0.8342 3210525 TimTec1_001440 ONC(=O)c1cccc2/C(=N\O)/c3ccccc3-c21 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B11 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.286 0.294601825842697 0.120107424945189 0.1548 0.6952 3083091 TimTec1_001441 CCCOc1ccc(/C=C/C(=O)Nc2nnc[nH]2)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B12 compound treatment 2.375 2.51 2.04 1.286 1.37 1.17 3.0 3.0086018258427 0.633728996168941 2.219 0.9112 1621908 TimTec1_001442 NS(=O)(=O)c1nn2cc(nc2s1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B13 compound treatment 0.571 0.709 0.95 -0.111 -0.0232 -0.02 0.231 0.239601825842697 0.0976842496879089 0.5904 0.6198 1239473 TimTec1_001443 Clc1c(NCc2ccccc2)cn[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B14 compound treatment 0.714 0.852 1.14 0.444 0.532 0.51 -0.2 -0.191398174157303 -0.0780319055100464 0.9096 0.7265 3210526 TimTec1_001444 OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/c3ccccn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B15 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.1911 0.9013 3210527 TimTec1_001445 Brc1cc(c2coc3ccccc3c2=O)c4OCOCc4c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B16 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.128 0.6145 3083094 TimTec1_001446 COc1cc(SC#N)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B17 compound treatment 0.0 0.138 0.18 0.2 0.288 0.28 0.125 0.133601825842697 0.0544686755556971 0.2986 0.8824 1121522 TimTec1_001447 COc1ccc(CCCc2nc3ccccc3[nH]2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B18 compound treatment 0.286 0.424 0.57 0.429 0.517 0.5 1.0 1.0086018258427 0.411201009194237 0.8533 0.9918 3210528 TimTec1_001448 CNC(=S)Nc1ccc(OC)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B19 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 1022826 TimTec1_001449 O=C(Nc1ccccc1)Oc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B20 compound treatment 0.429 0.567 0.76 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.4885 0.6408 3083097 TimTec1_001450 CC1CCCCN1C(=O)c2ccc(Br)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B21 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.0946 0.8881 3210529 TimTec1_001451 O=C(NCc1ccco1)c2ccccc2N(Cc3ccccc3)S(=O)(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B22 compound treatment 1.625 1.76 1.82 -0.091 -0.00317 0.0 0.714 0.722601825842697 0.294600497856383 1.2173 0.6614 1271782 TimTec1_001452 CC(=O)Oc1ccc2c(NC3(OC(=O)C)C(=O)c4ccccc4C23OC(=O)C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B23 mock treatment -0.556 -0.418 -0.56 0.111 0.199 0.19 -0.25 -0.241398174157303 -0.0984166102893915 -0.2685 -0.4479 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 B24 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 1.125 1.1336018258427 0.43606180569142 0.4071 0.8466 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C01 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.988 0.6471 1645231 TimTec1_001453 CCn1cnc2c(=O)[nH][nH]c(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C02 compound treatment 0.0 0.138 0.18 -0.104 -0.0162 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.0993 0.5372 2086755 TimTec1_001454 CCOC(=O)N1C/C(=C\c2ccccc2)/C(=O)\C(=C\c3ccccc3)\C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C03 compound treatment -0.143 -0.00531 -0.01 -0.286 -0.198 -0.19 0.143 0.151601825842697 0.0618071692762614 -0.0792 -0.3926 1308938 TimTec1_001455 CCc1cc2c(=O)c(coc2cc1OC(C)C(=O)O)c3csc(C)n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C04 compound treatment 0.714 0.852 1.14 1.667 1.75 1.29 2.0 2.0086018258427 0.556067194301071 1.7235 0.9529 1446072 TimTec1_001456 CC1CCCN(C1)C(=O)c2cc3ccccc3oc2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C05 compound treatment 1.125 1.26 1.59 1.167 1.25 1.13 1.0 1.0086018258427 0.411201009194237 1.8065 0.9065 1636408 TimTec1_001457 Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc4ccccc4)cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C06 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 2.875 2.8836018258427 0.625985822717501 0.5788 0.8509 3083101 TimTec1_001458 Nc1n/c(=N\c2ccccc2)/ss1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C07 compound treatment 0.25 0.388 0.52 0.1 0.188 0.18 0.222 0.230601825842697 0.0940150028276267 0.4585 0.8228 1676195 TimTec1_001459 CCSc1nc2ccccc2n1CC(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C08 compound treatment 1.375 1.51 1.72 1.154 1.24 1.12 0.667 0.675601825842697 0.275438875363799 1.796 0.8689 3083103 TimTec1_001460 CSc1nc(N)c(s1)C(=O)Nc2ccc(cc2)N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C09 compound treatment 0.222 0.36 0.48 0.1 0.188 0.18 0.143 0.151601825842697 0.0618071692762614 0.4183 0.8079 3210530 TimTec1_001461 Cc1nc2ccc(/N=C/c3ccccc3O)cc2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C10 compound treatment 0.0 0.138 0.18 0.667 0.755 0.73 0.0 0.00860182584269665 0.00350691360733426 0.5303 0.7035 1342383 TimTec1_001462 O=C(N(Cc1ccccc1)Cc2ccccc2)c3c[nH]c4ccccc4c3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C11 compound treatment 0.154 0.292 0.39 -0.375 -0.287 -0.28 1.556 1.5646018258427 0.504506474569214 0.3559 0.5116 1668351 TimTec1_001463 OC(=O)C1CCCN1C(=O)Nc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C12 compound treatment 7.429 7.57 2.57 -0.667 -0.579 -0.56 6.714 6.7226018258427 0.759046495245658 1.6011 0.5838 1266673 TimTec1_001464 O=C(Nc1ncccn1)c2c[nH]c3ccccc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C13 compound treatment 0.333 0.471 0.63 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.4943 0.7403 3083106 TimTec1_001465 Fc1ccccc1C/2=NOC(=O)\C2=C/Nc3ccc(Cl)cn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C14 compound treatment 0.25 0.388 0.52 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.3099 0.5932 1516165 TimTec1_001466 CCOC(=O)C1=C(C)OC(=C(C1c2cccnc2)C(=O)OCC)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C15 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.375 -0.366398174157303 -0.149378372237754 -0.0412 -0.2397 3083108 TimTec1_001467 CSc1sc(C)cc1/C=N/O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C16 compound treatment 1.143 1.28 1.6 1.111 1.2 1.1 1.889 1.8976018258427 0.544521141274429 1.8758 0.9288 3210531 TimTec1_001468 Clc1ccc(NC(=O)/N=c/2\[nH]c(cs2)c3ccccc3)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C17 compound treatment 2.5 2.64 2.07 3.25 3.34 1.58 2.143 2.1516018258427 0.569857227649054 2.4331 0.914 3083183 TimTec1_001469 Nc1nonc1NC(=O)CSC(=N)Nc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C18 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.128 0.6145 1579055 TimTec1_001470 COc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C19 compound treatment 0.5 0.638 0.85 0.667 0.755 0.73 1.0 1.0086018258427 0.411201009194237 1.1515 0.963 1328959 TimTec1_001471 CCOc1ccc(OCC)c(c1)C2C(Cc3ccccc3)N4C(C=Cc5ccccc45)C2(C#N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C20 compound treatment -0.222 -0.0843 -0.11 -0.333 -0.245 -0.24 -0.25 -0.241398174157303 -0.0984166102893915 -0.2589 -0.9228 3083185 TimTec1_001472 COC(=O)Nc1nccs1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C21 compound treatment 1.889 2.03 1.91 0.375 0.463 0.45 -0.5 -0.491398174157303 -0.200340134186117 1.244 0.6318 1288354 TimTec1_001473 Cc1ccc(c(C)c1)c2c(C#N)c(N)n(C)c(=O)c2C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C22 compound treatment 2.333 2.47 2.03 1.3 1.39 1.18 0.125 0.133601825842697 0.0544686755556971 1.8816 0.8022 1283442 TimTec1_001474 O=C(Nc1ccc2OCOc2c1)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C23 mock treatment -1.0 -0.862 -1.15 0.0 0.0878 0.09 -0.333 -0.324398174157303 -0.132255220223104 -0.6928 -0.5955 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 C24 mock treatment -0.667 -0.529 -0.71 0.0 0.0878 0.09 -0.429 -0.420398174157303 -0.171393853399447 -0.4584 -0.6253 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D01 compound treatment 1.5 1.64 1.77 1.75 1.84 1.31 1.444 1.4526018258427 0.488843186618598 2.0611 0.9136 3083186 TimTec1_001475 O=C1CC(Sc2ccc3ccccc3c2)C4COC1O4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D02 compound treatment 2.571 2.71 2.08 0.0 0.0878 0.09 1.333 1.3416018258427 0.471975266675781 1.5245 0.7131 1501922 TimTec1_001476 OC(=O)c1nn(Cc2ccccc2)nc1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D03 compound treatment 0.875 1.01 1.35 -0.125 -0.0372 -0.04 0.857 0.865601825842697 0.35290075352531 0.9645 0.6892 3210532 TimTec1_001477 S/C(=C(/C(=O)c1ccccc1)\[n+]2ccccc2)/NC(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D04 compound treatment 0.0 0.138 0.18 -0.455 -0.367 -0.36 0.111 0.119601825842697 0.0487609582174805 -0.0708 -0.1757 3083190 TimTec1_001478 O=C(N[C@@H]1COC(=O)C1)OCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D05 compound treatment 1.889 2.03 1.91 0.083 0.171 0.17 -0.222 -0.213398174157303 -0.0870011756129582 1.1462 0.5982 3210533 TimTec1_001479 O=C(C(=C1Nc2ccccc2N1)C#N)c3cc[n+](Cc4ccccc4)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D06 compound treatment 0.25 0.388 0.52 0.333 0.421 0.41 0.4 0.408601825842697 0.166584551842096 0.6306 0.9275 3083192 TimTec1_001480 OC(=O)c1ccc(/C=C/C#N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D07 compound treatment 7.143 7.28 2.56 3.857 3.94 1.64 2.75 2.7586018258427 0.617787756398035 2.7825 0.8966 1703831 TimTec1_001481 Brc1ccc(NC(=O)C2(CCN3CC2)c4ccccc4C3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D08 compound treatment 0.5 0.638 0.85 4.25 4.34 1.68 1.429 1.4376018258427 0.486645883289514 1.741 0.8962 1474907 TimTec1_001482 OC1CC(c2ccccc2Cl)C3(C(C1)c4ccccc4Cl)C(=O)NC(=O)NC3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D09 compound treatment 1.909 2.05 1.91 0.0 0.0878 0.09 0.091 0.0996018258426967 0.0406070763057424 1.177 0.6145 3210647 TimTec1_001483 Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(Sc4ccccc4)nc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D10 compound treatment 1.3 1.44 1.68 1.455 1.54 1.23 0.833 0.841601825842697 0.343116095231224 1.8776 0.8899 3083196 TimTec1_001484 Cc1ccc(cc1)S(=O)(=O)c2ccc(/C=C/c3ccco3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D11 compound treatment 0.0 0.138 0.18 -0.615 -0.527 -0.51 -0.231 -0.222398174157303 -0.0906704224732404 -0.2408 -0.4377 1185515 TimTec1_001485 O=C(NCCc1nc2ccccc2[nH]1)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D12 compound treatment 19.0 19.1 2.86 3.111 3.2 1.56 4.1 4.1086018258427 0.687200109272812 2.9483 0.8856 3083198 TimTec1_001486 COc1ccc(/C=C/2\N=C(N(C2=O)c3nc4ccc(cc4s3)C(=O)O)c5ccccc5)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D13 compound treatment 0.5 0.638 0.85 0.5 0.588 0.57 1.556 1.5646018258427 0.504506474569214 1.112 0.9734 1329192 TimTec1_001487 Cc1cc(=O)n2c3C(=O)N(Cc4ccccc4)C(=O)c3sc2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D14 compound treatment 0.222 0.36 0.48 0.429 0.517 0.5 2.429 2.4376018258427 0.594324863440263 0.9097 0.9956 3210648 TimTec1_001488 CC(=O)Nc1ccc(cc1C(=O)O)S(=O)(=O)NN2C(=O)/C(=C/c3ccco3)/N=C2c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D15 compound treatment 0.429 0.567 0.76 0.0 0.0878 0.09 0.286 0.294601825842697 0.120107424945189 0.5558 0.7202 3083200 TimTec1_001489 Cc1nnc(C)n1/N=C/c2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D16 compound treatment 0.0 0.138 0.18 -0.364 -0.276 -0.27 0.0 0.00860182584269665 0.00350691360733426 -0.0461 -0.142 1026134 TimTec1_001490 O=C(c1cc2ccccc2o1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D17 compound treatment 14.917 15.1 2.8 0.583 0.671 0.65 1.429 1.4376018258427 0.486645883289514 2.271 0.7797 1337169 TimTec1_001491 CCCC(=O)c1ccc(cc1)C(C)CCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D18 compound treatment 5.143 5.28 2.43 6.125 6.21 1.8 2.778 2.7866018258427 0.619665850334557 2.7963 0.9071 1082112 TimTec1_001492 COc1cccc(NC(=S)Nc2ccccc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D19 compound treatment 0.625 0.763 1.02 1.222 1.31 1.15 2.0 2.0086018258427 0.556067194301071 1.5717 0.963 1198422 TimTec1_001493 NC(=O)CCNC(=O)C(c1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D20 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1112637 TimTec1_001494 CCC(C)NC(=O)c1ccc(Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D21 compound treatment 0.583 0.721 0.96 2.556 2.64 1.48 1.636 1.6446018258427 0.514952537413653 1.7074 0.9286 3210649 TimTec1_001495 Fc1ccc(cc1)c2cs/c(=N\c3ccccc3)/n2Cc4cccnc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D22 compound treatment 0.071 0.209 0.28 7.4 7.49 1.85 4.2 4.2086018258427 0.691070267724766 1.6292 0.8162 1228411 TimTec1_001496 OC1(C2C(=O)NC(=O)NC2=O)C(=O)c3ccccc3C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D23 mock treatment -0.882 -0.744 -0.99 -0.353 -0.265 -0.26 -0.667 -0.658398174157303 -0.26842504814913 -0.8777 -0.8264 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 D24 mock treatment -0.545 -0.407 -0.54 -0.222 -0.134 -0.13 -0.667 -0.658398174157303 -0.26842504814913 -0.5443 -0.8768 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E01 compound treatment 0.368 0.506 0.68 -0.346 -0.258 -0.25 5.875 5.8836018258427 0.74111122622447 0.6738 0.6518 1636299 TimTec1_001497 COc1ccc2C=CC3C=CC(O)C4Oc1c2C43CCN(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E02 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 3083205 TimTec1_001498 CC(C)(C)C1C/C(=C\c2ccc3OCOc3c2)/C(=O)\C(=C\c4ccc5OCOc5c4)\C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E03 compound treatment 0.125 0.263 0.35 2.3 2.39 1.43 0.0 0.00860182584269665 0.00350691360733426 1.0327 0.6995 3210650 TimTec1_001499 Cn1c(=O)c(C2=NNC3=NNC(C23)c4ccccc4)c(O)c5ccccc15 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E04 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.143 0.151601825842697 0.0618071692762614 0.1212 0.6136 3083208 TimTec1_001500 O=C(N1CCCCC1)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E05 compound treatment 0.25 0.388 0.52 0.222 0.31 0.3 -0.125 -0.116398174157303 -0.0474548483410286 0.445 0.7408 1501857 TimTec1_001501 COc1ccc(NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc3ccc(OC)cc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E06 compound treatment 0.125 0.263 0.35 -0.273 -0.185 -0.18 0.429 0.437601825842697 0.178407680614116 0.2022 0.4673 1493097 TimTec1_001502 CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cnnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E07 compound treatment 0.889 1.03 1.37 0.667 0.755 0.73 1.0 1.0086018258427 0.411201009194237 1.4518 0.9026 3210651 TimTec1_001503 Oc1ccc(/C=N/c2ccc(cc2)N3CCOCC3)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E08 compound treatment -0.2 -0.0623 -0.08 -0.2 -0.112 -0.11 -0.222 -0.213398174157303 -0.0870011756129582 -0.161 -0.9929 1097150 TimTec1_001504 COc1ccc(NC(=O)c2sc(SC)nc2N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E09 compound treatment 0.125 0.263 0.35 2.375 2.46 1.45 0.3 0.308601825842697 0.125815142283405 1.1113 0.7433 3210652 TimTec1_001505 O=C/1Nc2ccccc2\C1=N/N3C(=O)C4C=CC=CC4C3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E10 compound treatment 2.25 2.39 2.01 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 1.1409 0.5679 1413901 TimTec1_001506 O=C(N(c1ccccc1)c2ccccc2)c3c[nH]c4ccccc4c3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E11 compound treatment -0.008 0.13 0.17 0.714 0.802 0.78 0.571 0.579601825842697 0.236300242187456 0.6848 0.8252 3210653 TimTec1_001507 CC(C)(C)C(=O)CSc1ncnc2[nH]cnc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E12 compound treatment 5.25 5.39 2.44 0.571 0.659 0.64 0.833 0.841601825842697 0.343116095231224 1.9728 0.7763 1279481 TimTec1_001508 CCOC(=O)CC(N)c1ccccc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E13 compound treatment 0.6 0.738 0.99 1.727 1.81 1.31 4.364 4.3726018258427 0.6971455537014 1.7262 0.9702 3210654 TimTec1_001509 CCc1sc2sncc2c1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E14 compound treatment -0.143 -0.00531 -0.01 0.778 0.866 0.84 1.429 1.4376018258427 0.486645883289514 0.7609 0.7849 1490642 TimTec1_001510 Cc1ccc(s1)C(C2C(=O)CC(C)(C)CC2=O)C3C(=O)CC(C)(C)CC3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E15 compound treatment -0.222 -0.0843 -0.11 1.75 1.84 1.31 0.0 0.00860182584269665 0.00350691360733426 0.6948 0.5274 3082121 TimTec1_001511 CCSc1cc(CC)sc1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E16 compound treatment -0.143 -0.00531 -0.01 0.333 0.421 0.41 0.25 0.258601825842697 0.10543043750406 0.292 0.6937 3082123 TimTec1_001512 CN(C(=O)CSC(=S)N1CCCC1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E17 compound treatment 0.125 0.263 0.35 1.333 1.42 1.19 0.125 0.133601825842697 0.0544686755556971 0.9196 0.7421 3210655 TimTec1_001513 CCOC(=O)/C=C(/C)\Nc1nonc1NC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E18 compound treatment -0.25 -0.112 -0.15 -0.5 -0.412 -0.4 0.0 0.00860182584269665 0.00350691360733426 -0.3151 -0.7389 3082125 TimTec1_001514 Nc1nnc(o1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E19 compound treatment 0.0 0.138 0.18 0.778 0.866 0.84 0.625 0.633601825842697 0.258315723349149 0.7394 0.8249 1386928 TimTec1_001515 Cc1ccc(C2C(Cc3ccccc3)N4C=Cc5ccccc5C4C2(C#N)C(=O)N)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E20 compound treatment -0.111 0.0267 0.04 -0.222 -0.134 -0.13 -0.222 -0.213398174157303 -0.0870011756129582 -0.1046 -0.6525 3082127 TimTec1_001516 CCOC(=O)Cc1ccccc1C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E21 compound treatment 2.429 2.57 2.05 1.556 1.64 1.26 2.889 2.8976018258427 0.62687491563407 2.2734 0.9139 3210656 TimTec1_001517 O=C/1/C(=C/C2CCCO2)/CC\C1=C/C3CCCO3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E22 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0356 -0.206 1433367 TimTec1_001518 CC(C)C(=O)Nc1ccc(cc1)c2nc3cc(C)ccc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E23 mock treatment -0.375 -0.237 -0.32 -0.333 -0.245 -0.24 -0.125 -0.116398174157303 -0.0474548483410286 -0.3476 -0.8711 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 E24 mock treatment -0.375 -0.237 -0.32 -0.375 -0.287 -0.28 -0.143 -0.134398174157303 -0.0547933420615929 -0.3753 -0.8823 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F01 compound treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 -0.333 -0.324398174157303 -0.132255220223104 -0.0887 -0.29 1232600 TimTec1_001519 COCC(=O)OCC1CCCN2CCCCC12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F02 compound treatment 0.857 0.995 1.33 0.0 0.0878 0.09 -0.3 -0.291398174157303 -0.118801315068737 0.7482 0.5593 3082129 TimTec1_001520 CC(=O)OCc1cnn(n1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F03 compound treatment 0.125 0.263 0.35 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 0.0847 0.2185 3210657 TimTec1_001521 O=C(CCCN1C(=O)S/C(=C/c2ccccc2)/C1=S)NC3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F04 compound treatment 0.286 0.424 0.57 11.778 11.9 1.97 0.9 0.908601825842697 0.370431599635547 1.6775 0.8058 1023719 TimTec1_001522 Clc1ncnc2n(cnc12)C3CCCCO3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F05 compound treatment 0.143 0.281 0.38 -0.1 -0.0122 -0.01 -0.111 -0.102398174157303 -0.041747131002812 0.1857 0.4917 3210658 TimTec1_001523 CCc1nnc(/N=C/2\S/C(=C/c3ccc(cc3)C(=O)O)/C(=O)N2CC=C)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F06 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.1911 0.9013 3082133 TimTec1_001524 Brc1ccc(/C=C/C#N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F07 compound treatment -0.103 0.0347 0.05 -0.2 -0.112 -0.11 -0.25 -0.241398174157303 -0.0984166102893915 -0.0928 -0.6034 3082134 TimTec1_001525 Nc1nnc(CCN2C(=O)S/C(=C/c3ccccc3)/C2=O)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F08 compound treatment 0.625 0.763 1.02 1.5 1.59 1.24 0.375 0.383601825842697 0.156392199452423 1.396 0.8647 1022021 TimTec1_001526 CC1(C)OC2C(CO)OC(C2O1)n3cnc4c(O)ncnc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F09 compound treatment 3.25 3.39 2.21 0.75 0.838 0.81 0.375 0.383601825842697 0.156392199452423 1.834 0.7777 3210659 TimTec1_001527 OC(=O)COc1ccccc1/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F10 compound treatment 1.375 1.51 1.72 -0.143 -0.0552 -0.05 1.286 1.2946018258427 0.464383901072746 1.2276 0.6905 3210660 TimTec1_001528 CN(C)c1ccc(cc1)C2=NN(C(C2)NC(Cc3c[nH]c4ccccc34)C(=O)O)C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F11 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 1300950 TimTec1_001529 O=C(CN1C(=O)c2ccccc2C1=O)Nc3nnc[nH]3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F12 compound treatment 3.714 3.85 2.28 0.311 0.399 0.39 4.0 4.0086018258427 0.683195872886673 1.9315 0.8023 1127108 TimTec1_001530 CCC(Sc1nc2cccc(CC)c2c(=O)n1c3ccc(OC)cc3)C(=O)NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F13 compound treatment -0.286 -0.148 -0.2 -0.111 -0.0232 -0.02 -0.083 -0.0743981741573033 -0.0303316963263787 -0.1449 -0.7181 3082764 TimTec1_001531 Clc1nc(C#N)c(C#N)nc1C(=C2Nc3ccccc3N2)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F14 compound treatment 0.25 0.388 0.52 0.6 0.688 0.67 0.6 0.608601825842697 0.248123370959476 0.827 0.9402 3210661 TimTec1_001532 CC(C)C(C(=O)NN1C(=O)/C(=C/c2ccccn2)/N=C1c3ccccc3)c4ccc(Cl)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F15 compound treatment 0.286 0.424 0.57 -0.25 -0.162 -0.16 1.0 1.0086018258427 0.411201009194237 0.4737 0.6605 3082765 TimTec1_001533 C/C=C(/C)\C(=O)OC1CC(O)(C(C)C)C2C(CC(=CCC12C)C)OC(=O)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F16 compound treatment -0.043 0.0947 0.13 -0.111 -0.0232 -0.02 0.455 0.463601825842697 0.189007727099375 0.1693 0.7404 1203282 TimTec1_001534 CC(O)CNC(=O)C1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F17 compound treatment 0.0 0.138 0.18 0.333 0.421 0.41 0.125 0.133601825842697 0.0544686755556971 0.373 0.828 1114140 TimTec1_001535 COc1ccc(CCCC(=O)O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F18 compound treatment 1.25 1.39 1.66 2.0 2.09 1.37 4.25 4.2586018258427 0.69295731195508 2.1494 0.9508 1082103 TimTec1_001536 Fc1ccc(NC(=S)Nc2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F19 compound treatment 0.143 0.281 0.38 -0.25 -0.162 -0.16 -0.2 -0.191398174157303 -0.0780319055100464 0.0809 0.1954 1119735 TimTec1_001537 COc1ccc2[nH]cc(CCNC(=O)c3ccco3)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F20 compound treatment 1.25 1.39 1.66 1.5 1.59 1.24 2.125 2.1336018258427 0.568183769700126 2.0018 0.9322 3210662 TimTec1_001538 CCOC(=O)C1=C(Nc2ccccc2)OCC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F21 compound treatment 2.333 2.47 2.03 0.5 0.588 0.57 -0.222 -0.213398174157303 -0.0870011756129582 1.4499 0.6874 3082768 TimTec1_001539 CC(C)NCC(O)COc1ccc(/C=C/c2cc(C)no2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F22 compound treatment 1.286 1.42 1.67 0.0 0.0878 0.09 0.429 0.437601825842697 0.178407680614116 1.1189 0.6636 3210663 TimTec1_001540 O=C1C(/C(=N/c2ccccc2)/c3ccccc13)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F23 mock treatment -0.2 -0.0623 -0.08 0.125 0.213 0.21 -0.4 -0.391398174157303 -0.159570724627427 -0.0212 -0.0776 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 F24 mock treatment 0.0 0.138 0.18 0.375 0.463 0.45 0.125 0.133601825842697 0.0544686755556971 0.3965 0.8132 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G01 compound treatment 1.0 1.14 1.52 -0.308 -0.22 -0.21 0.222 0.230601825842697 0.0940150028276267 0.8092 0.526 3210787 TimTec1_001541 CC1=C(NC(=S)NC(=O)c2ccccc2)NCc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G02 compound treatment 2.0 2.14 1.94 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 1.1976 0.6164 3082771 TimTec1_001542 N#C/C(=C\c1ccccc1/C=C(\C#N)/c2ccc3OCOc3c2)/c4ccc5OCOc5c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G03 compound treatment 0.429 0.567 0.76 -0.333 -0.245 -0.24 0.143 0.151601825842697 0.0618071692762614 0.336 0.422 3210788 TimTec1_001543 OC(=O)CC1N=Cc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G04 compound treatment 1.25 1.39 1.66 1.222 1.31 1.15 1.111 1.1196018258427 0.433412246022565 1.8689 0.9067 3210789 TimTec1_001544 C1Oc2ccc(/C=C/C=N/c3ccc(cc3)N4CCOCC4)cc2O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G05 compound treatment -0.143 -0.00531 -0.01 -0.222 -0.134 -0.13 -0.111 -0.102398174157303 -0.041747131002812 -0.1032 -0.7553 1707466 TimTec1_001545 CN1CCN(CC(O)COc2ccccc2OCc3nc(C)no3)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G06 compound treatment 0.143 0.281 0.38 3.25 3.34 1.58 -0.125 -0.116398174157303 -0.0474548483410286 1.0994 0.6781 3210790 TimTec1_001546 CC1=C(Oc2ccccc2N1)C(=O)Nc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G07 compound treatment 0.0 0.138 0.18 0.5 0.588 0.57 -0.119 -0.110398174157303 -0.0450086837675072 0.4089 0.6816 1121781 TimTec1_001547 Cc1ccc(C)n1c2ccc(cc2)C(=O)OCC(=O)c3c(C)c(C)cc(C)c3C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G08 compound treatment -0.25 -0.112 -0.15 -0.3 -0.212 -0.21 -0.333 -0.324398174157303 -0.132255220223104 -0.2816 -0.9821 1240166 TimTec1_001548 Nc1[nH]c(=S)sc1C(=O)Nc2nccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G09 compound treatment 4.0 4.14 2.31 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 1.4197 0.6134 3082775 TimTec1_001549 Brc1ccc(cc1)C2OCC(=S)N2c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G10 compound treatment 4.25 4.39 2.34 2.375 2.46 1.45 -0.286 -0.277398174157303 -0.11309359773052 2.1221 0.7703 1301555 TimTec1_001550 CC(C)N(CCC#N)C(=O)c1c[nH]c2ccccc2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G11 compound treatment 0.364 0.502 0.67 0.0 0.0878 0.09 0.375 0.383601825842697 0.156392199452423 0.5266 0.7589 1162047 TimTec1_001551 OC(=O)c1ccccc1C(=O)Nc2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G12 compound treatment 0.182 0.32 0.43 3.5 3.59 1.61 2.6 2.6086018258427 0.607286788533058 1.524 0.8618 1376806 TimTec1_001552 Cc1ccc(C)c(c1)C2C3CCCC=C3C(=C(N)C2(C#N)C#N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G13 compound treatment 0.125 0.263 0.35 0.222 0.31 0.3 0.125 0.133601825842697 0.0544686755556971 0.4074 0.876 1912519 TimTec1_001553 CN(C)Cc1cc(/C=N/C2CCCCC2)c(S)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G14 compound treatment 0.143 0.281 0.38 0.333 0.421 0.41 0.222 0.230601825842697 0.0940150028276267 0.5062 0.9009 1339047 TimTec1_001554 CCc1ccc(s1)C(C2C(=O)CC(C)(C)CC2=O)C3C(=O)CC(C)(C)CC3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G15 compound treatment 0.0 0.138 0.18 -0.364 -0.276 -0.27 -0.111 -0.102398174157303 -0.041747131002812 -0.0722 -0.2207 3082839 TimTec1_001555 CCc1cc2cc(sc2s1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G16 compound treatment 0.571 0.709 0.95 0.714 0.802 0.78 0.75 0.758601825842697 0.309277485297512 1.1738 0.9291 3210791 TimTec1_001556 Nc1nonc1OCCNc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G17 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.25 -0.241398174157303 -0.0984166102893915 -0.0256 -0.104 1225048 TimTec1_001557 CC(=O)Nc1nonc1NC2=CC(=O)CC(C)(C)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G18 compound treatment 7.556 7.69 2.58 2.0 2.09 1.37 2.0 2.0086018258427 0.556067194301071 2.6039 0.875 1004952 TimTec1_001558 OC(c1nc2ccccc2[nH]1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G19 compound treatment 0.625 0.763 1.02 0.111 0.199 0.19 0.222 0.230601825842697 0.0940150028276267 0.7541 0.7238 1382010 TimTec1_001559 CCOc1ccc(OCC)c(CC2OC(=NC2=O)c3ccccc3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G20 compound treatment -0.714 -0.576 -0.77 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 -0.4496 -0.5835 3082843 TimTec1_001560 COc1ccc(/C=C(/C#N)\c2ccc(Cl)cc2)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G21 compound treatment 1.25 1.39 1.66 2.143 2.23 1.4 1.0 1.0086018258427 0.411201009194237 2.0043 0.9069 1449158 TimTec1_001561 Brc1cccc(c1)C(CC(=O)c2ccccc2)C(C#N)C(=O)N3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G22 compound treatment 0.5 0.638 0.85 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.5028 0.5881 1173213 TimTec1_001562 Clc1ccc(Cl)c(OCC(=O)NCc2ccccc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G23 mock treatment -0.2 -0.0623 -0.08 -0.125 -0.0372 -0.04 -0.143 -0.134398174157303 -0.0547933420615929 -0.1005 -0.9482 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 G24 mock treatment -0.833 -0.695 -0.93 -0.077 0.0108 0.01 -0.158 -0.149398174157303 -0.0609087534953964 -0.5657 -0.6073 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H01 compound treatment -0.143 -0.00531 -0.01 -0.25 -0.162 -0.16 -0.444 -0.435398174157303 -0.177509264833251 -0.1972 -0.8319 3210792 TimTec1_001563 CN12CCCCC2C(COc3ccccc3Br)CCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H02 compound treatment 2.125 2.26 1.98 0.75 0.838 0.81 3.3 3.3086018258427 0.65068155771227 1.9847 0.8889 3082846 TimTec1_001564 Cc1ccc(cc1)C2=NNC3(CCOC(C)(C)C3)S2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H03 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.4202 0.7534 3210793 TimTec1_001565 Clc1ccccc1/C=N/C2CCS(=O)(=O)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H04 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.187 -0.178398174157303 -0.0727318822674166 0.0016 0.0069 1272351 TimTec1_001566 CC(C)(C)c1ccc2OCCOCCOCCOc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H05 compound treatment 0.667 0.805 1.08 0.2 0.288 0.28 0.6 0.608601825842697 0.248123370959476 0.9252 0.8126 3210794 TimTec1_001567 c1nn(c2ccccc2)c3ncn4nnnc4c13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H06 compound treatment 0.0 0.138 0.18 0.4 0.488 0.47 0.0 0.00860182584269665 0.00350691360733426 0.381 0.7515 3082850 TimTec1_001568 COc1cccc(/C=C/C(=O)O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H07 compound treatment 0.625 0.763 1.02 0.556 0.644 0.62 0.444 0.452601825842697 0.184523092047919 1.0551 0.8726 3210795 TimTec1_001569 COc1ccc(cc1OC)C2=N/C(=C/c3c(C)nn(c3N4CCCCC4)c5ccccc5)/C(=O)O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H08 compound treatment 0.429 0.567 0.76 1.625 1.71 1.28 0.0 0.00860182584269665 0.00350691360733426 1.1777 0.7923 3210796 TimTec1_001570 Cn1c(=O)c(C/2=NNC(=O)\C2=C/c3c[nH]c4ccccc34)c(O)c5ccccc15 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H09 compound treatment 0.643 0.781 1.04 4.111 4.2 1.66 0.6 0.608601825842697 0.248123370959476 1.7068 0.8619 1574162 TimTec1_001571 CCc1cc(c2n[nH]c(C)c2c3nc4ccccc4n3C)c(O)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H10 compound treatment 1.833 1.97 1.89 6.4 6.49 1.81 7.0 7.0086018258427 0.764429664976226 2.5769 0.9455 1654421 TimTec1_001572 CS(=O)(=O)N(Cc1ccc(cc1)C(=O)O)c2cccc(Cl)c2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H11 compound treatment -0.8 -0.662 -0.89 0.273 0.361 0.35 0.067 0.0756018258426967 0.0308224180116568 -0.2916 -0.3063 1562719 TimTec1_001573 O=C(CCN1C(=O)c2ccccc2C1=O)Nc3nnc[nH]3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H12 compound treatment 1.545 1.68 1.79 1.0 1.09 1.05 1.909 1.9176018258427 0.546660017767646 1.9551 0.9116 3210797 TimTec1_001574 Clc1ccc(cc1)N(C(=O)Nc2ccccc2Br)C3=NCCS3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H13 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 0.5 0.508601825842697 0.207353961400786 0.5379 0.904 1779116 TimTec1_001575 CCOC(=O)CCc1n[nH]c(=O)[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H14 compound treatment 0.571 0.709 0.95 -0.1 -0.0122 -0.01 1.375 1.3836018258427 0.478526655735825 0.8164 0.7692 3210798 TimTec1_001576 CC(=O)OC1C(OC2C(OC(=O)C)C(=O)OC12)n3ccc(=O)[nH]c3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H15 compound treatment 0.778 0.916 1.22 0.25 0.338 0.33 0.875 0.883601825842697 0.360239247245874 1.1036 0.8378 3082856 TimTec1_001577 CC(C)C1C(O)C/C(=C/CC/C(=C/C1O)/C)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H16 compound treatment -0.25 -0.112 -0.15 -0.222 -0.134 -0.13 -0.333 -0.324398174157303 -0.132255220223104 -0.238 -0.9978 1079739 TimTec1_001578 CS(=O)(=O)c1ccc(Br)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H17 compound treatment -0.125 0.0127 0.02 -0.1 -0.0122 -0.01 -0.091 -0.0823981741573033 -0.0335932490910739 -0.0164 -0.416 1036359 TimTec1_001579 Cc1ccc(CCCC(=O)O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H18 compound treatment 3.375 3.51 2.23 4.5 4.59 1.7 0.438 0.446601825842697 0.182076927474398 2.371 0.8449 1014539 TimTec1_001580 S=C(Nc1ccccc1)N2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H19 compound treatment 2.286 2.42 2.02 1.375 1.46 1.2 0.25 0.258601825842697 0.10543043750406 1.9195 0.8166 1593359 TimTec1_001581 Cc1ccc(cc1)c2nc3sc4C(=O)CC(C)(C)Cc4n3n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H20 compound treatment 0.0 0.138 0.18 4.75 4.84 1.71 1.429 1.4376018258427 0.486645883289514 1.3774 0.7686 1240459 TimTec1_001582 CCOC(=O)C1C(=O)CN(C1=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H21 compound treatment -0.214 -0.0763 -0.1 1.1 1.19 1.1 0.0 0.00860182584269665 0.00350691360733426 0.5768 0.5233 3082920 TimTec1_001583 CC12CCCCC2N(CCC(=O)N)c3ccccc31 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H22 compound treatment 0.462 0.6 0.8 4.455 4.54 1.69 5.0 5.0086018258427 0.717962705295013 1.8548 0.9246 1468638 TimTec1_001584 O=C1c2ccccc2C(=O)C1(Nc3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H23 mock treatment -0.857 -0.719 -0.96 -0.385 -0.297 -0.29 -0.6 -0.591398174157303 -0.241109543744808 -0.8605 -0.8336 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 H24 mock treatment -0.786 -0.648 -0.87 -0.5 -0.412 -0.4 -0.722 -0.713398174157303 -0.29084822340641 -0.8987 -0.901 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I01 compound treatment 0.444 0.582 0.78 1.889 1.98 1.35 2.542 2.5506018258427 0.60301522258024 1.5749 0.944 1500758 TimTec1_001585 CCC(=O)NC1CC2C(OC1=O)c3cccc(C)c3NC2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I02 compound treatment 0.0 0.138 0.18 0.556 0.644 0.62 1.357 1.3656018258427 0.4757449945358 0.7409 0.9197 3082924 TimTec1_001586 CC1CCC/C(=C\c2ccc3OCOc3c2)/C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I03 compound treatment 0.375 0.513 0.69 1.778 1.87 1.32 -0.125 -0.116398174157303 -0.0474548483410286 1.1303 0.7596 3210799 TimTec1_001587 COC(=O)C1(C)NC2(CCCCC2)Cc3ccccc31 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I04 compound treatment -0.176 -0.0383 -0.05 -0.091 -0.00317 0.0 -0.222 -0.213398174157303 -0.0870011756129582 -0.0816 -0.8076 1512799 TimTec1_001588 CC(C)(C)C1CCc2c(C1)sc3NC(NC(=O)c23)c4ccco4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I05 compound treatment 0.125 0.263 0.35 -0.333 -0.245 -0.24 0.125 0.133601825842697 0.0544686755556971 0.0971 0.2273 1550718 TimTec1_001589 Cc1noc(COc2ccccc2OCC(=O)N)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I06 compound treatment 0.25 0.388 0.52 0.143 0.231 0.22 0.125 0.133601825842697 0.0544686755556971 0.4597 0.8107 3082927 TimTec1_001590 Cc1[nH]c(=O)n(c(=O)c1C)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I07 compound treatment 0.143 0.281 0.38 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 0.128 0.3147 1716137 TimTec1_001591 CS(=O)(=O)Nc1cc(NS(=O)(=O)C)cc(c1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I08 compound treatment 0.111 0.249 0.33 -0.111 -0.0232 -0.02 2.286 2.2946018258427 0.582566840431449 0.5153 0.7679 1611777 TimTec1_001592 COc1ccc(NC(=O)c2sc(=S)[nH]c2N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I09 compound treatment 0.571 0.709 0.95 0.375 0.463 0.45 1.125 1.1336018258427 0.43606180569142 1.0574 0.9316 3210800 TimTec1_001593 Cc1ccc(cc1)C(=O)/N=c\2/cccc[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I10 compound treatment 0.429 0.567 0.76 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.4548 0.5951 1119826 TimTec1_001594 O=C(N1CCCCC1)c2c[nH]c3ccccc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I11 compound treatment 0.018 0.156 0.21 -0.2 -0.112 -0.11 0.143 0.151601825842697 0.0618071692762614 0.0931 0.3837 1603574 TimTec1_001595 Cc1sc(N)c(C(=O)N)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I12 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.286 0.294601825842697 0.120107424945189 0.2247 0.9535 1363974 TimTec1_001596 COC(=O)C1(C#N)C(C(N2C1C=Cc3ccccc23)C(=O)c4ccccc4)c5ccc(C)cc5C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I13 compound treatment 0.088 0.226 0.3 4.417 4.5 1.69 0.65 0.658601825842697 0.268508075738821 1.3049 0.751 1916807 TimTec1_001597 CCS(=O)(=O)c1ccsc1S(=O)(=O)CC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I14 compound treatment 0.2 0.338 0.45 2.889 2.98 1.53 1.556 1.5646018258427 0.504506474569214 1.435 0.8579 3082931 TimTec1_001598 NC1=C(C#N)C2=CCCCC2C(c3cccs3)C1(C#N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I15 compound treatment 0.25 0.388 0.52 0.8 0.888 0.86 0.125 0.133601825842697 0.0544686755556971 0.827 0.8226 1914041 TimTec1_001599 CSc1sc(SC)c(CO)c1CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I16 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.3167 0.5997 3082933 TimTec1_001600 CC(C)(Oc1ccccc1Cl)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I17 compound treatment 0.125 0.263 0.35 -0.111 -0.0232 -0.02 -0.25 -0.241398174157303 -0.0984166102893915 0.133 0.3639 1737803 TimTec1_001601 CC(=O)Nc1nonc1Nc2cc(C)nn2c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I18 compound treatment -0.111 0.0267 0.04 -0.1 -0.0122 -0.01 -0.125 -0.116398174157303 -0.0474548483410286 -0.0136 -0.2247 3082935 TimTec1_001602 COc1ccccc1C(=O)N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I19 compound treatment 1.75 1.89 1.86 -0.059 0.0288 0.03 0.0 0.00860182584269665 0.00350691360733426 1.0928 0.587 1115158 TimTec1_001603 Cc1cc(C)c(C)c(C(=O)O)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I20 compound treatment 0.857 0.995 1.33 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 0.6326 0.4684 3210920 TimTec1_001604 CCNC(=S)Nc1ccc(OC)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I21 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 1.0 1.0086018258427 0.411201009194237 0.4548 0.9284 3082938 TimTec1_001605 Clc1ccc(/C(=C\c2ccc3OCOc3c2)/C#N)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I22 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.1169 0.5988 1045982 TimTec1_001606 NC(=O)NS(=O)(=O)c1ccc(N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I23 mock treatment 0.0 0.138 0.18 0.2 0.288 0.28 0.125 0.133601825842697 0.0544686755556971 0.2986 0.8824 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 I24 mock treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0996 -0.3627 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J01 compound treatment 1.5 1.64 1.77 0.111 0.199 0.19 0.3 0.308601825842697 0.125815142283405 1.2048 0.6756 1479505 TimTec1_001607 OCCOc1c(Cl)cc(Cl)c2cccnc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J02 compound treatment 0.143 0.281 0.38 0.222 0.31 0.3 -0.111 -0.102398174157303 -0.041747131002812 0.3657 0.7584 1009854 TimTec1_001608 COc1ccc(cc1)C(O)C(=O)c2ccc(OC)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J03 compound treatment 0.571 0.709 0.95 0.0 0.0878 0.09 0.875 0.883601825842697 0.360239247245874 0.804 0.7905 3082941 TimTec1_001609 Cc1sc(/N=C/c2ccc(Br)s2)c(C(=O)N)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J04 compound treatment 0.125 0.263 0.35 -0.625 -0.537 -0.52 1.273 1.2816018258427 0.462233574402887 0.1693 0.2172 1144212 TimTec1_001610 OC(=O)c1ccc2OCCOCCOCCOc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J05 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.222 -0.213398174157303 -0.0870011756129582 -0.0346 -0.1347 3210921 TimTec1_001611 Cc1nnc(/N=C/2\S/C(=C/c3ccccc3F)/C(=O)N2CC=C)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J06 compound treatment 1.714 1.85 1.85 3.25 3.34 1.58 1.714 1.7226018258427 0.5245989893379 2.2805 0.9174 1115371 TimTec1_001612 COc1ccc(cc1)C(N)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J07 compound treatment 0.0 0.138 0.18 0.833 0.921 0.89 0.111 0.119601825842697 0.0487609582174805 0.6492 0.7121 3083016 TimTec1_001613 Brc1ccc(cc1)N2C(=O)C3ON(C(/C=C/c4ccccc4)C3C2=O)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J08 compound treatment 0.75 0.888 1.19 0.125 0.213 0.21 0.429 0.437601825842697 0.178407680614116 0.9071 0.745 1351925 TimTec1_001614 CCOC(=O)c1[nH]c(C(=O)O)c(C(=O)OCc2ccccc2)c1CCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J09 compound treatment 1.444 1.58 1.75 -0.125 -0.0372 -0.04 0.429 0.437601825842697 0.178407680614116 1.0899 0.6211 3083019 TimTec1_001615 COc1cccc(/N=C/C2=C3N(CCC2)c4ccccc4C3(C)C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J10 compound treatment 0.143 0.281 0.38 1.125 1.21 1.11 0.857 0.865601825842697 0.35290075352531 1.0601 0.8676 1286584 TimTec1_001616 O=C(NCCc1c[nH]c2ccc(OCc3ccccc3)cc12)C4CCCNC4=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J11 compound treatment 1.778 1.92 1.87 0.125 0.213 0.21 2.75 2.7586018258427 0.617787756398035 1.5558 0.7854 1208195 TimTec1_001617 NNC(=O)c1cc(n[nH]1)C2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J12 compound treatment 4.875 5.01 2.4 5.286 5.37 1.75 9.143 9.1516018258427 0.796514453137032 2.8581 0.9285 3083022 TimTec1_001618 CC(N)(Cc1ccc2OCOc2c1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J13 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 -0.3 -0.291398174157303 -0.118801315068737 0.0359 0.1639 3210922 TimTec1_001619 CN(C)c1ccc(/C=C\2/C(=NN(C2=O)c3nnc(C)c(=O)[nH]3)C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J14 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.5172 0.603 1414476 TimTec1_001620 Cc1ccc(NC(=O)c2cccc3-c4ccccc4C(=O)c32)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J15 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 0.364 0.372601825842697 0.151907564400967 0.3287 0.876 1395626 TimTec1_001621 CC1C(=O)CCC2C(C)(COc3ccc4ccc(=O)oc4c3)CCCC12C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J16 compound treatment 0.25 0.388 0.52 -0.667 -0.579 -0.56 -0.588 -0.579398174157303 -0.236217214597765 -0.1609 -0.2014 1361860 TimTec1_001622 CC1(C)COC(OC1)c2ccc(O)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J17 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 -0.0118 -0.0907 3083025 TimTec1_001623 CC(=CC(=O)Nc1ccc(Cl)cc1)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J18 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.128 0.6145 3210923 TimTec1_001624 COc1ccccc1C(=O)N(C(C)C)C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J19 compound treatment 0.0 0.138 0.18 2.077 2.16 1.39 -0.1 -0.0913981741573034 -0.037262495951356 0.887 0.6326 1015339 TimTec1_001625 OC(c1ccccc1)C(O)(c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J20 compound treatment -0.033 0.105 0.14 0.222 0.31 0.3 0.0 0.00860182584269665 0.00350691360733426 0.256 0.7734 1921357 TimTec1_001626 Brc1ccccc1C2OCC3(CO2)COC(OC3)c4ccccc4Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J21 compound treatment 0.5 0.638 0.85 0.3 0.388 0.38 0.25 0.258601825842697 0.10543043750406 0.7698 0.8212 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J22 compound treatment 1.429 1.57 1.74 0.125 0.213 0.21 0.429 0.437601825842697 0.178407680614116 1.2259 0.6965 1236876 TimTec1_001628 OCCC1(C(=O)c2ccccc2C1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J23 mock treatment -0.159 -0.0213 -0.03 -0.111 -0.0232 -0.02 -0.444 -0.435398174157303 -0.177509264833251 -0.1319 -0.7279 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 J24 mock treatment 0.25 0.388 0.52 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.3242 0.6154 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K01 compound treatment 0.25 0.388 0.52 0.083 0.171 0.17 0.0 0.00860182584269665 0.00350691360733426 0.3967 0.7293 1634606 TimTec1_001629 CCn1c(=O)c2C(=Nc3cc(C)ccc3Oc2c4ccccc14)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K02 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.2442 0.6318 3083031 TimTec1_001630 COc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K03 compound treatment 0.143 0.281 0.38 -0.273 -0.185 -0.18 0.286 0.294601825842697 0.120107424945189 0.1825 0.4215 3210924 TimTec1_001631 COc1ccc(cc1)C2CC(=NC(=N)N2)c3cc(OC)cc(OC)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K04 compound treatment 0.429 0.567 0.76 0.875 0.963 0.93 0.444 0.452601825842697 0.184523092047919 1.0821 0.8904 3210925 TimTec1_001632 OC(=O)c1cccc(c1)c2ccc(/C=N\n3cnnc3)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K05 compound treatment 1.833 1.97 1.89 3.714 3.8 1.63 2.222 2.2306018258427 0.577003432504146 2.3633 0.9235 1250333 TimTec1_001633 CCOC(=O)CSc1cc(Cl)c2cccc(C)c2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K06 compound treatment 2.25 2.39 2.01 2.3 2.39 1.43 2.0 2.0086018258427 0.556067194301071 2.3086 0.9126 1029874 TimTec1_001634 CCOC(=O)C1(O)c2ccccc2-c3ccccc31 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K07 compound treatment 1.125 1.26 1.59 1.2 1.29 1.14 0.889 0.897601825842697 0.365946964584091 1.7879 0.8978 1426581 TimTec1_001635 CC(C)c1cc(NC(=O)c2ccccc2)c(C)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K08 compound treatment -0.111 0.0267 0.04 0.222 0.31 0.3 0.0 0.00860182584269665 0.00350691360733426 0.1958 0.6481 1278979 TimTec1_001636 CN(C)c1ccc(NC(=O)c2sc(=S)[nH]c2N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K09 compound treatment -0.444 -0.306 -0.41 0.4 0.488 0.47 0.375 0.383601825842697 0.156392199452423 0.1266 0.1965 3083036 TimTec1_001637 OC(=O)/C=C\C(=O)N1CCN(Cc2ccc3OCOc3c2)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K10 compound treatment 4.0 4.14 2.31 1.25 1.34 1.16 -0.1 -0.0913981741573034 -0.037262495951356 1.9815 0.7663 1138966 TimTec1_001638 O=C(NC1CCCCC1)c2c[nH]c3ccccc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K11 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.031 -0.0223981741573034 -0.00913160335585973 0.1501 0.7395 3210926 TimTec1_001639 CN(C1CCCCC1)C(=O)CCCOc2ccc(Cl)cc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K12 compound treatment -0.308 -0.17 -0.23 2.875 2.96 1.53 0.235 0.243601825842697 0.0993150260702565 0.8078 0.522 1449748 TimTec1_001640 Fc1ccc(cc1)C2C(C3C=Cc4ccccc4N3C2(C#N)C#N)C(=O)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K13 compound treatment 0.125 0.263 0.35 0.222 0.31 0.3 -0.125 -0.116398174157303 -0.0474548483410286 0.3485 0.7507 3083110 TimTec1_001641 CS(=O)(=O)c1ccc(s1)S(=O)(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K14 compound treatment 0.857 0.995 1.33 0.429 0.517 0.5 0.625 0.633601825842697 0.258315723349149 1.2057 0.835 1649383 TimTec1_001642 Cc1ccc(s1)C2C3CCCC=C3C(C#N)C(N)C2(C#N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K15 compound treatment 1.125 1.26 1.59 -0.308 -0.22 -0.21 0.0 0.00860182584269665 0.00350691360733426 0.7984 0.4969 3083113 TimTec1_001643 CC1(C)C(c2nc(no2)c3ccc(Br)cc3)C1(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K16 compound treatment 0.875 1.01 1.35 1.556 1.64 1.26 0.364 0.372601825842697 0.151907564400967 1.5961 0.8605 1072463 TimTec1_001644 Oc1ccc(cc1)C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K17 compound treatment 0.125 0.263 0.35 -0.111 -0.0232 -0.02 0.333 0.341601825842697 0.139269047437773 0.2702 0.714 3083115 TimTec1_001645 COc1cc(/C=N/c2nonc2NC(=O)C)ccc1OC(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K18 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 1266444 TimTec1_001646 OC(=O)c1ccc(COc2ccccc2)o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K19 compound treatment 2.0 2.14 1.94 3.6 3.69 1.62 2.889 2.8976018258427 0.62687491563407 2.4151 0.9283 1199220 TimTec1_001647 COc1ccc(cc1)C2C(C(=O)N)C2(C#N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K20 compound treatment 1.5 1.64 1.77 3.0 3.09 1.54 0.727 0.735601825842697 0.299900521099013 2.086 0.8812 3083117 TimTec1_001648 CCNC(=S)Nc1c(C)cccc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K21 compound treatment -0.111 0.0267 0.04 -0.364 -0.276 -0.27 -0.111 -0.102398174157303 -0.041747131002812 -0.1579 -0.5784 3210927 TimTec1_001649 O=C/1/C(=C/c2cccc3OCOc32)/CCC\C1=C/c4cccc5OCOc54 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K22 compound treatment 2.444 2.58 2.06 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 1.3076 0.633 1204849 TimTec1_001650 Oc1ccc2c(=O)c(coc2c1CN3CCCCC3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K23 mock treatment -0.286 -0.148 -0.2 -0.091 -0.00317 0.0 -0.2 -0.191398174157303 -0.0780319055100464 -0.1613 -0.7569 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 K24 mock treatment -0.538 -0.4 -0.54 0.2 0.288 0.28 -0.4 -0.391398174157303 -0.159570724627427 -0.2402 -0.3848 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L01 compound treatment 2.111 2.25 1.97 -0.125 -0.0372 -0.04 1.333 1.3416018258427 0.471975266675781 1.3902 0.6855 1427041 TimTec1_001651 C(Cn1c2ccccc2c3ccccc13)c4nc5ccccc5[nH]4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L02 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.25 0.258601825842697 0.10543043750406 0.2861 0.9675 1045556 TimTec1_001652 COc1ccc2[n+]([O-])cccc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L03 compound treatment -0.125 0.0127 0.02 -0.143 -0.0552 -0.05 0.125 0.133601825842697 0.0544686755556971 0.0104 0.1331 3210928 TimTec1_001653 O=C(N1CCN(CC1)C2=NC(=O)/C(=C/c3cccs3)/S2)c4cc5ccccc5oc4=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L04 compound treatment -0.125 0.0127 0.02 -0.182 -0.0942 -0.09 -0.155 -0.146398174157303 -0.0596856712086357 -0.0773 -0.701 3083122 TimTec1_001654 COc1ccc(/C=C/C#N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L05 compound treatment -0.118 0.0197 0.03 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.0192 0.1626 1566626 TimTec1_001655 Fc1ccc(cc1)C(CC(=O)c2cccs2)SCc3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L06 compound treatment 3.25 3.39 2.21 1.25 1.34 1.16 0.25 0.258601825842697 0.10543043750406 2.0042 0.803 1449697 TimTec1_001656 CC1Cc2cc(OCC(=O)O)ccc2C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L07 compound treatment 7.714 7.85 2.59 5.222 5.31 1.75 2.75 2.7586018258427 0.617787756398035 2.8596 0.8983 3083124 TimTec1_001657 NC1=Cc2ccccc2CN1c3ccccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L08 compound treatment 0.5 0.638 0.85 9.75 9.84 1.92 3.429 3.4376018258427 0.657346948884484 1.9826 0.8992 3210929 TimTec1_001658 COc1ccc(cc1)N2CC(=O)N(/N=C/c3ccccc3C(=O)O)C2=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L09 compound treatment 0.0 0.138 0.18 3.143 3.23 1.56 2.889 2.8976018258427 0.62687491563407 1.3708 0.809 1667441 TimTec1_001659 NC(=O)c1ccccc1NC(=O)C2COc3ccccc3O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L10 compound treatment 0.429 0.567 0.76 5.455 5.54 1.76 4.2 4.2086018258427 0.691070267724766 1.8528 0.9094 1921446 TimTec1_001660 CC1=CC(=O)N(CCc2c[nH]c3ccc(OCc4ccccc4)cc23)C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L11 compound treatment -0.353 -0.215 -0.29 1.294 1.38 1.17 1.0 1.0086018258427 0.411201009194237 0.7486 0.5866 1703270 TimTec1_001661 Nc1c(C#N)c2nc(C#N)c(C#N)nc2n1Cc3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L12 compound treatment 7.444 7.58 2.58 3.407 3.49 1.59 0.741 0.749601825842697 0.305608238437229 2.5842 0.8487 1414477 TimTec1_001662 CC(C)Cc1ccc(cc1)C(C)C(=O)NCCc2c[nH]c3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L13 compound treatment 0.625 0.763 1.02 0.111 0.199 0.19 1.222 1.2306018258427 0.453575794930475 0.9617 0.8492 1436746 TimTec1_001663 Nc1c(C#N)c2nc(C#N)c(C#N)nc2n1CCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L14 compound treatment 0.125 0.263 0.35 0.125 0.213 0.21 0.9 0.908601825842697 0.370431599635547 0.5356 0.973 1148985 TimTec1_001664 CCCCC1(SCCS1)c2cc(O)cc(O)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L15 compound treatment 1.714 1.85 1.85 -0.125 -0.0372 -0.04 3.0 3.0086018258427 0.633728996168941 1.4126 0.7226 3083129 TimTec1_001665 Nc1cccc(c1)C2=NCCN2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L16 compound treatment 2.571 2.71 2.08 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 1.2018 0.5758 3211052 TimTec1_001666 CNC(=S)Nc1ccc(Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L17 compound treatment 1.5 1.64 1.77 0.909 0.997 0.97 0.273 0.281601825842697 0.114807401702559 1.6445 0.815 3083131 TimTec1_001667 Cc1nc2ccc(Cl)cc2n1CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L18 compound treatment 0.636 0.774 1.03 0.636 0.724 0.7 0.25 0.258601825842697 0.10543043750406 1.0626 0.8475 1188527 TimTec1_001668 CN1CCCc2cc(ccc12)c3ccnc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L19 compound treatment 0.556 0.694 0.93 0.5 0.588 0.57 0.556 0.564601825842697 0.230184830753652 0.9969 0.8964 3211053 TimTec1_001669 CC(C)/C=c\1/[nH]c(=O)/c(=C/c2ccccc2)/[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L20 compound treatment 0.143 0.281 0.38 0.333 0.421 0.41 0.429 0.437601825842697 0.178407680614116 0.5549 0.9535 3083134 TimTec1_001670 CCOC(=O)c1sc(NC(=O)C)c(C#N)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L21 compound treatment 0.6 0.738 0.99 0.0 0.0878 0.09 1.923 1.9316018258427 0.548141545374062 0.9349 0.8263 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L22 compound treatment -0.2 -0.0623 -0.08 3.167 3.25 1.57 0.273 0.281601825842697 0.114807401702559 0.9225 0.5866 1341798 TimTec1_001672 O=C(Nc1ccccc1)OCC2(C(=O)c3ccccc3C2=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L23 mock treatment -0.067 0.0707 0.09 0.263 0.351 0.34 0.235 0.243601825842697 0.0993150260702565 0.308 0.8409 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 L24 mock treatment 0.143 0.281 0.38 -0.4 -0.312 -0.3 0.185 0.193601825842697 0.0789303212909113 0.0877 0.1796 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M01 compound treatment 0.067 0.205 0.27 4.909 5.0 1.73 0.776 0.784601825842697 0.319877531782771 1.3392 0.7538 3083213 TimTec1_001673 C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc32)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M02 compound treatment 0.222 0.36 0.48 0.222 0.31 0.3 0.111 0.119601825842697 0.0487609582174805 0.479 0.842 3211055 TimTec1_001674 Clc1ccc(cc1)C(CC(=O)c2ccc(Br)cc2)C3CCCCC3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M03 compound treatment 0.2 0.338 0.45 0.077 0.165 0.16 0.0 0.00860182584269665 0.00350691360733426 0.3548 0.741 3083215 TimTec1_001675 COc1ccc2CCC3[C@@](C)(CO)CCC[C@]3(C)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M04 compound treatment 0.571 0.709 0.95 0.333 0.421 0.41 0.889 0.897601825842697 0.365946964584091 0.9935 0.9079 3211056 TimTec1_001676 COc1cc(/C=N\n2nnnc2N)cc(Cl)c1OCC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M05 compound treatment 0.25 0.388 0.52 -0.333 -0.245 -0.24 -0.125 -0.116398174157303 -0.0474548483410286 0.1348 0.2356 1459549 TimTec1_001677 C=CCCN1C[C@@H]2CC(C1)c3cccc(=O)n3C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M06 compound treatment 0.125 0.263 0.35 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 0.203 0.578 1091851 TimTec1_001678 CC1=C(SCCO1)C(=O)Nc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M07 compound treatment 2.222 2.36 2.0 3.0 3.09 1.54 -0.187 -0.178398174157303 -0.0727318822674166 2.0054 0.7929 3083218 TimTec1_001679 OCn1nc(oc1=S)c2ccc(Cl)cc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M08 compound treatment 0.556 0.694 0.93 0.111 0.199 0.19 0.5 0.508601825842697 0.207353961400786 0.7662 0.7903 3211058 TimTec1_001680 CN(C)c1ccc(cc1)N/2CC(=O)S\C2=N\C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M09 compound treatment 1.125 1.26 1.59 4.714 4.8 1.71 1.125 1.1336018258427 0.43606180569142 2.1599 0.908 1163310 TimTec1_001681 CN(C(=O)CSc1ccccc1C(=O)O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M10 compound treatment 0.143 0.281 0.38 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 0.1436 0.3618 1289766 TimTec1_001682 Cc1ccccc1NC(=O)c2c[nH]c3ccccc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M11 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.2341 0.6024 3211059 TimTec1_001683 O=C/1ON=C(\C1=C\C=C\c2ccccc2)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M12 compound treatment 1.714 1.85 1.85 0.143 0.231 0.22 0.286 0.294601825842697 0.120107424945189 1.2659 0.6783 1227323 TimTec1_001684 O=C(C1C(c2cccnc2)C(C#N)(C#N)C3C=Cc4ccccc4N13)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M13 compound treatment 0.0 0.138 0.18 5.5 5.59 1.76 0.356 0.364601825842697 0.148646011636272 1.21 0.6802 1914043 TimTec1_001685 CCSc1sc(CN(C)C)cc1/C=N/O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M14 compound treatment 0.714 0.852 1.14 4.25 4.34 1.68 0.444 0.452601825842697 0.184523092047919 1.7317 0.851 1340838 TimTec1_001686 CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2C1c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M15 compound treatment -0.125 0.0127 0.02 0.182 0.27 0.26 0.125 0.133601825842697 0.0544686755556971 0.1921 0.7183 1362482 TimTec1_001687 Nc1nonc1NC(=O)CSc2ncccc2C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M16 compound treatment -0.055 0.0827 0.11 1.0 1.09 1.05 0.778 0.786601825842697 0.320692919973945 0.8571 0.7745 1375046 TimTec1_001688 NNC(=O)CSCc1ccc(Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M17 compound treatment 0.625 0.763 1.02 1.125 1.21 1.11 0.0 0.00860182584269665 0.00350691360733426 1.2304 0.8171 1460899 TimTec1_001689 CC(=O)Nc1nonc1N2CCCC2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M18 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 2.5 2.5086018258427 0.599843532031696 0.3776 0.5893 1065783 TimTec1_001690 CNC(=S)Nc1ccc(C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M19 compound treatment 0.5 0.638 0.85 -0.2 -0.112 -0.11 0.25 0.258601825842697 0.10543043750406 0.4903 0.5663 1042406 TimTec1_001691 Clc1ccc(NC(=O)NC2CCCCC2)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M20 compound treatment 1.833 1.97 1.89 -0.333 -0.245 -0.24 0.25 0.258601825842697 0.10543043750406 1.0144 0.532 1082102 TimTec1_001692 COc1ccc(NC(=S)Nc2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M21 compound treatment 0.0 0.138 0.18 0.5 0.588 0.57 0.7 0.708601825842697 0.288892780518166 0.6017 0.9057 3211060 TimTec1_001693 CN1C/C(=C\c2ccccc2C)/C(=O)\C(=C\c3ccccc3C)\C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M22 compound treatment -0.125 0.0127 0.02 -0.222 -0.134 -0.13 -0.143 -0.134398174157303 -0.0547933420615929 -0.0968 -0.682 3083226 TimTec1_001694 O=C(/C(=C\1/NC(=O)c2ccccc2N1)/C#N)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M23 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 M24 mock treatment -0.222 -0.0843 -0.11 -0.125 -0.0372 -0.04 -0.25 -0.241398174157303 -0.0984166102893915 -0.1427 -0.9271 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N01 compound treatment 0.625 0.763 1.02 1.0 1.09 1.05 -0.2 -0.191398174157303 -0.0780319055100464 1.1517 0.7845 1397605 TimTec1_001695 Cc1ccc(cc1)N(C2CCS(=O)(=O)C2)S(=O)(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N02 compound treatment -0.041 0.0967 0.13 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.0996 0.6216 1024491 TimTec1_001696 COC(=O)c1ccc(=O)oc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N03 compound treatment 0.143 0.281 0.38 0.125 0.213 0.21 0.429 0.437601825842697 0.178407680614116 0.4386 0.9458 3211061 TimTec1_001697 O=C(CCCN1C(=O)S/C(=C/c2ccccc2)/C1=S)N3CCOCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N04 compound treatment 0.143 0.281 0.38 -0.462 -0.374 -0.36 -0.385 -0.376398174157303 -0.153455313193623 -0.0811 -0.1492 3083229 TimTec1_001698 Brc1cccc(c1)C(=O)C2=CC3Cc4ccccc4C3C=C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N05 compound treatment 0.0 0.138 0.18 -0.308 -0.22 -0.21 0.0 0.00860182584269665 0.00350691360733426 -0.0148 -0.0525 1440003 TimTec1_001699 CCc1cc(c2n[nH]c(CCC(=O)O)c2c3nc4ccccc4n3C)c(O)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N06 compound treatment 1.222 1.36 1.64 1.7 1.79 1.3 0.857 0.865601825842697 0.35290075352531 1.9027 0.8956 3083231 TimTec1_001700 OC(=O)C1(SCCCS1)C2CCC3OCOC3C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N07 compound treatment -0.143 -0.00531 -0.01 -0.2 -0.112 -0.11 -0.125 -0.116398174157303 -0.0474548483410286 -0.0942 -0.7934 1108575 TimTec1_001701 C[N+](=Cc1ccc(C#N)cc1)[O-] 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N08 compound treatment 0.857 0.995 1.33 1.286 1.37 1.17 0.5 0.508601825842697 0.207353961400786 1.5631 0.8764 1363444 TimTec1_001702 OC(CN1C(=O)c2ccccc2C1=O)CN3CCN(CC3)c4ccccc4Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N09 compound treatment -0.068 0.0697 0.09 0.1 0.188 0.18 0.0 0.00860182584269665 0.00350691360733426 0.1608 0.7869 1864240 TimTec1_001703 COc1cc(/C=C(\C#N)/c2ccc(Cl)cc2)ccc1OC(=O)C3COc4ccccc4O3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N10 compound treatment 1.571 1.71 1.8 0.25 0.338 0.33 3.0 3.0086018258427 0.633728996168941 1.5919 0.8236 3082142 TimTec1_001704 CC(=O)O/C(=C\c1cn(C(=O)C)c2ccccc12)/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N11 compound treatment -0.273 -0.135 -0.18 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 -0.0794 -0.389 1722000 TimTec1_001705 Cc1cccc(c1)N2C(=O)c3sc4nccc(=O)n4c3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N12 compound treatment 3.571 3.71 2.26 2.143 2.23 1.4 3.111 3.1196018258427 0.6402552873933 2.4827 0.9083 1517994 TimTec1_001706 Cc1c[nH]c2cccc(OCC(O)CN3CCN(CC3)C(c4ccccc4)c5ccccc5)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N13 compound treatment 0.75 0.888 1.19 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.684 0.5734 3082144 TimTec1_001707 Fc1ccc(NC(=O)CSc2nnc3ccccn23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N14 compound treatment 0.0 0.138 0.18 0.571 0.659 0.64 -0.052 -0.0433981741573033 -0.0176931793631847 0.4644 0.6991 1606324 TimTec1_001708 CN(C)c1nc2ccc(OCCN3CCOCC3)cc2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N15 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.0229 -0.6201 3082146 TimTec1_001709 CC(CC(=O)O)n1ccnc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N16 compound treatment 0.143 0.281 0.38 0.5 0.588 0.57 2.714 2.7226018258427 0.615336218430088 0.9005 0.9806 3211063 TimTec1_001710 CCNC(=S)Nc1ccc(F)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N17 compound treatment -0.143 -0.00531 -0.01 0.583 0.671 0.65 -0.333 -0.324398174157303 -0.132255220223104 0.2946 0.4443 3082148 TimTec1_001711 C(CSc1nc2ccccc2o1)Sc3nc4ccccc4o3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N18 compound treatment 1.0 1.14 1.52 1.5 1.59 1.24 3.143 3.1516018258427 0.64207939457298 1.9658 0.9516 1722403 TimTec1_001712 OC(OCC1Cc2ccccc2O1)C3Cc4ccccc4O3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N19 compound treatment -0.143 -0.00531 -0.01 -0.222 -0.134 -0.13 -0.25 -0.241398174157303 -0.0984166102893915 -0.1359 -0.8332 3211064 TimTec1_001713 COc1ccc(/C=c/2\[nH]c(=O)\c(=C/c3ccc(OC)cc3)\[nH]c2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N20 compound treatment 1.375 1.51 1.72 0.308 0.396 0.38 0.5 0.508601825842697 0.207353961400786 1.3314 0.7522 1707203 TimTec1_001714 Cc1cccc(Nc2nc3nonc3nc2Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N21 compound treatment -0.2 -0.0623 -0.08 -0.111 -0.0232 -0.02 -0.08 -0.0713981741573033 -0.029108614039618 -0.0778 -0.8551 3211065 TimTec1_001715 CC(C)(C)C1(O)C=C(O)C(=O)N1c2cccnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N22 compound treatment 0.375 0.513 0.69 0.125 0.213 0.21 0.625 0.633601825842697 0.258315723349149 0.6638 0.8725 1565579 TimTec1_001716 O=C(OCCC1(C(=O)c2ccccc2C1=O)c3ccccc3)c4cc5ccccc5oc4=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N23 mock treatment -0.214 -0.0763 -0.1 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 -0.0666 -0.403 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 N24 mock treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O01 compound treatment 0.125 0.263 0.35 1.333 1.42 1.19 0.0 0.00860182584269665 0.00350691360733426 0.8902 0.719 3211066 TimTec1_001717 CC1=C(C)C2C(=NC(=NC2=O)c3ccc(o3)c4ccc(cc4)C(=O)O)S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O02 compound treatment 0.125 0.263 0.35 0.222 0.31 0.3 -0.05 -0.0413981741573034 -0.0168777911720109 0.3662 0.7924 3082153 TimTec1_001718 CCOC(=O)c1[nH]c(C)c(CC(C)C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O03 compound treatment 0.0 0.138 0.18 -0.533 -0.445 -0.43 -0.25 -0.241398174157303 -0.0984166102893915 -0.1994 -0.4164 1487341 TimTec1_001719 COc1ccc(NC(c2ccc(C)cc2)n3ncc4c(=O)n(C)c5ccccc5c34)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O04 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.625 0.633601825842697 0.258315723349149 0.3744 0.9898 3082155 TimTec1_001720 Cc1sc2NC(NC(=O)c2c1C)/C=C/c3ccc4OCOc4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O05 compound treatment 1.143 1.28 1.6 -0.125 -0.0372 -0.04 0.333 0.341601825842697 0.139269047437773 0.9847 0.6121 3211067 TimTec1_001721 CC[C@H]1CN2CCC3(C2C[C@@H]1/C(=C\OC)/C(=O)OC)C(=O)Nc4ccccc43 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O06 compound treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 -0.0306 -0.5539 1300191 TimTec1_001722 C(Nc1ncnc2nc[nH]c12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O07 compound treatment -0.222 -0.0843 -0.11 0.4 0.488 0.47 1.625 1.6336018258427 0.513550442571641 0.5041 0.7133 3211068 TimTec1_001723 Cc1nn(c(C)c1/N=C/c2c(O)ccc3ccccc23)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O08 compound treatment 1.875 2.01 1.9 1.8 1.89 1.33 1.0 1.0086018258427 0.411201009194237 2.101 0.8922 1782754 TimTec1_001724 OC(=O)c1c[nH]c2ccccc2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O09 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0717 0.7771 1165165 TimTec1_001725 C=CCn1nnnc1SCc2cccc(CSc3nnnn3CC=C)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O10 compound treatment 0.0 0.138 0.18 1.125 1.21 1.11 -0.2 -0.191398174157303 -0.0780319055100464 0.7009 0.6225 1284834 TimTec1_001726 CCc1ccccc1NC(=O)c2c[nH]c3ccccc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O11 compound treatment -0.571 -0.433 -0.58 -0.375 -0.287 -0.28 0.222 0.230601825842697 0.0940150028276267 -0.4407 -0.6786 3209092 TimTec1_001727 OC(=O)c1ccc(N/C=C/2\C(=O)ON=C2c3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O12 compound treatment -0.929 -0.791 -1.06 -0.462 -0.374 -0.36 -0.08 -0.0713981741573033 -0.029108614039618 -0.8367 -0.7481 1145898 TimTec1_001728 Nc1nc2CCCCCc2c(c1C#N)c3cccnc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O13 compound treatment 0.625 0.763 1.02 0.583 0.671 0.65 0.875 0.883601825842697 0.360239247245874 1.1716 0.9288 3209093 TimTec1_001729 Cc1cc(C(=O)O)c(s1)S(=O)(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O14 compound treatment 0.714 0.852 1.14 1.286 1.37 1.17 2.125 2.1336018258427 0.568183769700126 1.6611 0.9608 1667092 TimTec1_001730 COc1ccc(cc1)c2c[nH]c(=N)s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O15 compound treatment 3.571 3.71 2.26 -0.222 -0.134 -0.13 0.125 0.133601825842697 0.0544686755556971 1.2593 0.557 1602686 TimTec1_001731 Nc1nonc1NC(=O)CSC2=NCCS2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O16 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.3127 0.8309 1216965 TimTec1_001732 COc1ccc(cc1OC)S(=O)(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O17 compound treatment 0.375 0.513 0.69 0.125 0.213 0.21 0.286 0.294601825842697 0.120107424945189 0.584 0.8048 3209094 TimTec1_001733 CC(=O)Nc1nonc1Nc2csc(CC#N)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O18 compound treatment -0.125 0.0127 0.02 0.111 0.199 0.19 0.125 0.133601825842697 0.0544686755556971 0.1524 0.7589 3082865 TimTec1_001734 Cc1cccc(C)c1NS(=O)(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O19 compound treatment 0.1 0.238 0.32 0.0 0.0878 0.09 0.2 0.208601825842697 0.0850457327247149 0.2816 0.829 3209095 TimTec1_001735 OC(=O)Nc1cc(Cl)cc(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O20 compound treatment -0.3 -0.162 -0.22 -0.333 -0.245 -0.24 -0.333 -0.324398174157303 -0.132255220223104 -0.3387 -0.974 3082867 TimTec1_001736 OC(=O)c1ccc(/N=C/c2ccc(o2)c3ccc(Cl)cc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O21 compound treatment 3.333 3.47 2.22 -0.364 -0.276 -0.27 3.846 3.8546018258427 0.676749221661184 1.5191 0.6498 1913174 TimTec1_001737 CN1C/C(=C\c2ccc3OCOc3c2)/C(=O)\C(=C\c4ccc5OCOc5c4)\C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O22 compound treatment -0.2 -0.0623 -0.08 0.364 0.452 0.44 0.0 0.00860182584269665 0.00350691360733426 0.2065 0.4637 1594528 TimTec1_001738 NC(=O)c1ccc(OC2CSC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O23 mock treatment -0.714 -0.576 -0.77 0.1 0.188 0.18 -0.424 -0.415398174157303 -0.169355382921513 -0.4376 -0.5405 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 O24 mock treatment -0.529 -0.391 -0.52 0.5 0.588 0.57 -0.391 -0.382398174157303 -0.155901477767145 -0.0634 -0.0804 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P01 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.4026 0.7546 1562676 TimTec1_001739 S=c1oc(Cc2ccccc2)nn1CN3CCOCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P02 compound treatment -0.125 0.0127 0.02 0.143 0.231 0.22 0.222 0.230601825842697 0.0940150028276267 0.1931 0.7945 1066227 TimTec1_001740 CC(=O)Nc1nc(C)cs1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P03 compound treatment 2.571 2.71 2.08 0.25 0.338 0.33 1.286 1.2946018258427 0.464383901072746 1.6599 0.7686 3209096 TimTec1_001741 Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1c4ccc(C)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P04 compound treatment 5.143 5.28 2.43 7.333 7.42 1.85 0.0 0.00860182584269665 0.00350691360733426 2.4709 0.8098 1472764 TimTec1_001742 OCCNC(=O)c1ccc2OCCOCCOCCOc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P05 compound treatment 2.556 2.69 2.08 3.0 3.09 1.54 1.778 1.7866018258427 0.532147374247189 2.4002 0.9074 1707455 TimTec1_001743 C(N1CCCc2ccccc12)c3cn4ccccc4n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P06 compound treatment 1.125 1.26 1.59 0.273 0.361 0.35 0.125 0.133601825842697 0.0544686755556971 1.1526 0.7066 1631427 TimTec1_001744 COc1ccc2c(CCC3=C(C)C(=O)CCC32C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P07 compound treatment 1.333 1.47 1.7 0.364 0.452 0.44 0.8 0.808601825842697 0.329662190076857 1.4223 0.7979 1684686 TimTec1_001745 N1C(Nc2cccc3cccc1c23)c4ccncc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P08 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 1.714 1.7226018258427 0.5245989893379 1.23 0.7635 1244779 TimTec1_001746 C(OCc1ccccc1)C(CSc2ccccc2)OCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P09 compound treatment -0.083 0.0547 0.07 -0.462 -0.374 -0.36 -0.2 -0.191398174157303 -0.0780319055100464 -0.212 -0.5613 3082946 TimTec1_001747 Clc1ccccc1/C=C/C(=O)Nc2nnc[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P10 compound treatment 0.05 0.188 0.25 5.188 5.28 1.74 0.438 0.446601825842697 0.182076927474398 1.257 0.7095 3209097 TimTec1_001748 O=C/1OC(=N\C1=C/c2c[nH]c3ccccc23)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P11 compound treatment 0.636 0.774 1.03 -0.556 -0.468 -0.45 0.133 0.141601825842697 0.0577302283203924 0.3687 0.3261 1718471 TimTec1_001749 CCCc1cc(=O)n2c3C(=O)N(Cc4ccccc4)C(=O)c3sc2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P12 compound treatment -0.158 -0.0203 -0.03 0.385 0.473 0.46 -0.333 -0.324398174157303 -0.132255220223104 0.1723 0.361 1434439 TimTec1_001750 Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P13 compound treatment 0.0 0.138 0.18 5.857 5.94 1.78 -0.1 -0.0913981741573034 -0.037262495951356 1.1141 0.6214 3209098 TimTec1_001751 Cc1nnc(C)n1/N=C/C=C\c2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P14 compound treatment 0.0 0.138 0.18 0.286 0.374 0.36 0.0 0.00860182584269665 0.00350691360733426 0.3173 0.7813 1284591 TimTec1_001752 CS(=O)(=O)Cc1ccc(Oc2ccc(NS(=O)(=O)C)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P15 compound treatment 3.429 3.57 2.24 -0.143 -0.0552 -0.05 2.429 2.4376018258427 0.594324863440263 1.6034 0.6928 1689423 TimTec1_001753 COc1cc-2c(CC3N(C)CCc4c(OC)c(OC)c(OC)c2c34)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P16 compound treatment 2.375 2.51 2.04 -0.375 -0.287 -0.28 2.0 2.0086018258427 0.556067194301071 1.3379 0.6275 3082952 TimTec1_001754 CCNC(=S)N1CCOCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P17 compound treatment -0.125 0.0127 0.02 3.25 3.34 1.58 0.0 0.00860182584269665 0.00350691360733426 0.922 0.5848 1735540 TimTec1_001755 CCCCn1c(=O)oc2cc(Br)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P18 compound treatment 1.444 1.58 1.75 2.455 2.54 1.46 0.429 0.437601825842697 0.178407680614116 1.9547 0.8559 3209099 TimTec1_001756 FC(F)(F)c1cccc(NC(=O)CSc2cccc3cccnc23)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P19 compound treatment 0.333 0.471 0.63 2.182 2.27 1.41 0.778 0.786601825842697 0.320692919973945 1.3631 0.8638 3082954 TimTec1_001757 CCN1CC(=O)N(C1=S)c2ccccc2OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P20 compound treatment 1.143 1.28 1.6 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 1.0383 0.6434 1412266 TimTec1_001758 CC(=O)n1c2ccc(C)cc2c3nc4ccccc4nc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P21 compound treatment 5.625 5.76 2.47 1.857 1.94 1.34 0.091 0.0996018258426967 0.0406070763057424 2.2202 0.7912 3209100 TimTec1_001759 Cc1cn(C2CC(NC(=O)C(C)(C)C)C(CO)O2)c(=O)[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P22 compound treatment -0.5 -0.362 -0.48 2.818 2.91 1.52 2.3 2.3086018258427 0.583758098432895 0.9346 0.5504 1065752 TimTec1_001760 O=C1C(=Cc2c[nH]c3ccccc23)C(=O)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P23 mock treatment -0.412 -0.274 -0.37 -0.211 -0.123 -0.12 -0.7 -0.691398174157303 -0.281878953303498 -0.4433 -0.9281 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2067 P24 mock treatment -0.6 -0.462 -0.62 -1.429 -1.34 -1.3 -0.632 -0.623398174157303 -0.254155754803588 -1.2533 -0.8582 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A01 compound treatment 5.952 6.09 2.49 5.0 5.09 1.73 2.629 2.6376018258427 0.609377010795927 2.7887 0.9017 1440335 TimTec1_002465 COc1ccc2N(C(=O)CN3C(=O)CCC3=O)C(C)(C)C=C(C)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A02 compound treatment 0.571 0.709 0.95 3.25 3.34 1.58 2.5 2.5086018258427 0.599843532031696 1.8034 0.9322 3210671 TimTec1_002466 Oc1ccccc1/C=N/c2ccc(cc2)C(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A03 compound treatment 0.625 0.763 1.02 1.3 1.39 1.18 1.25 1.2586018258427 0.458373540044795 1.5319 0.9444 1235611 TimTec1_002467 CCSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A04 compound treatment 0.143 0.281 0.38 0.444 0.532 0.51 0.4 0.408601825842697 0.166584551842096 0.6101 0.9264 3210672 TimTec1_002468 CC(NC(=O)/C=C/c1cccc2ccccc12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A05 compound treatment 0.429 0.567 0.76 0.0 0.0878 0.09 -0.026 -0.0173981741573033 -0.00709313287792522 0.4824 0.6328 3210673 TimTec1_002469 C[S+](C)c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A06 compound treatment -0.375 -0.237 -0.32 2.875 2.96 1.53 1.0 1.0086018258427 0.411201009194237 0.9362 0.5803 3083610 TimTec1_002470 COC(=O)COc1c(C)cc(Br)cc1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A07 compound treatment 1.556 1.69 1.79 -0.111 -0.0232 -0.02 0.2 0.208601825842697 0.0850457327247149 1.07 0.5968 3210674 TimTec1_002471 Oc1cc(=O)n(n2c(=O)cc(O)n(c3ccccc3)c2=S)c(=S)n1c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A08 compound treatment 2.143 2.28 1.98 -0.333 -0.245 -0.24 2.167 2.1756018258427 0.572061974167477 1.3367 0.6441 1664815 TimTec1_002472 Cn1c(Cl)c(CN)c2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A09 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 0.0333 0.1477 3083613 TimTec1_002473 CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n3c1ccc4ccccc43 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A10 compound treatment 0.083 0.221 0.3 -0.214 -0.126 -0.12 0.0 0.00860182584269665 0.00350691360733426 0.1018 0.3188 3210675 TimTec1_002474 COc1ccc2ccccc2c1/C=N/c3ccc(C)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A11 compound treatment 0.571 0.709 0.95 0.286 0.374 0.36 0.667 0.675601825842697 0.275438875363799 0.915 0.8707 3210676 TimTec1_002475 Cc1ccc(cc1)N2C(=O)NC(=O)/C(=C/NCCC3=CCCCC3)/C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A12 compound treatment 0.857 0.995 1.33 0.5 0.588 0.57 0.429 0.437601825842697 0.178407680614116 1.1993 0.8229 3083616 TimTec1_002476 CCn1c2ccccc2c3cc(/C=N/c4cccc(C#N)c4)ccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A13 compound treatment -0.136 0.00169 0.0 1.889 1.98 1.35 -0.143 -0.134398174157303 -0.0547933420615929 0.7475 0.5544 1250862 TimTec1_002477 CC(N1C(=O)c2ccccc2C1=O)C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A14 compound treatment 0.286 0.424 0.57 3.375 3.46 1.59 0.0 0.00860182584269665 0.00350691360733426 1.2476 0.7387 1382898 TimTec1_002478 NC(=O)c1cccc(c1)N2C(=O)c3ccccc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A15 compound treatment 0.875 1.01 1.35 0.636 0.724 0.7 0.889 0.897601825842697 0.365946964584091 1.3975 0.8914 3210677 TimTec1_002479 Cc1ccc(C(=O)c2ccn(n2)C(=O)c3ccc(F)cc3)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A16 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 0.286 0.294601825842697 0.120107424945189 0.3645 0.9248 3083617 TimTec1_002480 COc1cc(OC)c(/C=N/O)cc1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A17 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.2016 0.5425 3210678 TimTec1_002481 Clc1cc(NC(=O)C2CC2)ccc1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A18 compound treatment 0.0 0.138 0.18 -0.154 -0.0662 -0.06 -0.25 -0.241398174157303 -0.0984166102893915 0.0125 0.057 3210679 TimTec1_002482 Cc1c(Cc2ccccc2)sc(/N=C/c3ccc4ccccc4c3)c1C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A19 compound treatment 1.111 1.25 1.58 1.429 1.52 1.22 -0.125 -0.116398174157303 -0.0474548483410286 1.5917 0.7957 3083619 TimTec1_002483 CCOc1ccc(/N=C\2/C(=O)Nc3ccc(C)c(Br)c23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A20 compound treatment 0.5 0.638 0.85 1.0 1.09 1.05 1.714 1.7226018258427 0.5245989893379 1.4032 0.9657 1596328 TimTec1_002484 Oc1ccc(cc1)C2N(CCN2c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A21 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 0.111 0.119601825842697 0.0487609582174805 0.0717 0.3271 3210680 TimTec1_002485 CCN(CC)c1ccc(/C=N/c2ccc(Br)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A22 compound treatment -0.125 0.0127 0.02 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.0632 -0.4821 3210681 TimTec1_002486 CCc1c(O)nc(SCC(=O)NC(C)(C)C)n(c2ccc(F)cc2)c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A23 mock treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0717 0.7771 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 A24 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.128 0.6145 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B01 compound treatment 1.375 1.51 1.72 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 1.0415 0.6064 3210682 TimTec1_002487 CCc1n[nH]c(=O)n1Nc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B02 compound treatment 1.0 1.14 1.52 1.286 1.37 1.17 -0.333 -0.324398174157303 -0.132255220223104 1.4774 0.7681 1134528 TimTec1_002488 Clc1cccc(NC(=O)NCCN2Cc3ccccc3C2=O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B03 compound treatment 0.143 0.281 0.38 -0.222 -0.134 -0.13 0.143 0.151601825842697 0.0618071692762614 0.1773 0.4412 1695505 TimTec1_002489 COC(=O)c1ccccc1NC(=O)c2c(C)nc3ccccn23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B04 compound treatment 0.75 0.888 1.19 2.286 2.37 1.43 3.444 3.4526018258427 0.658099926628979 1.8915 0.959 1061354 TimTec1_002490 OC(=O)CCCN1C(=O)c2ccccc2C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B05 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.0523 -0.8715 3210683 TimTec1_002491 C/C(=N\n1cnnc1)/c2ccc(cc2)n3cnnn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B06 compound treatment 0.25 0.388 0.52 0.857 0.945 0.91 2.0 2.0086018258427 0.556067194301071 1.1485 0.9655 1660739 TimTec1_002492 Clc1cccc(NC(=O)C2CN(Cc3ccccc3)C(=O)C2)c1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B07 compound treatment 0.143 0.281 0.38 0.5 0.588 0.57 0.625 0.633601825842697 0.258315723349149 0.6944 0.9525 1742832 TimTec1_002493 CCOC(=O)N(C)CCc1cc2OCOc2cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B08 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.143 0.151601825842697 0.0618071692762614 0.2609 0.9216 3083672 TimTec1_002494 Cc1ccc2nc(=S)nc(c3ccccc3)n2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B09 compound treatment 0.556 0.694 0.93 7.0 7.09 1.84 0.0 0.00860182584269665 0.00350691360733426 1.5974 0.7766 3210684 TimTec1_002495 N=C1S/C(=C\2/C(=O)NN(C2=O)c3ccccc3)/SC=C1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B10 compound treatment 1.0 1.14 1.52 0.714 0.802 0.78 1.0 1.0086018258427 0.411201009194237 1.5637 0.8903 1574189 TimTec1_002496 COc1ccc(cc1)C(C#N)N2N=C(C)CC2c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B11 compound treatment 0.625 0.763 1.02 0.556 0.644 0.62 0.889 0.897601825842697 0.365946964584091 1.1598 0.928 3083674 TimTec1_002497 O=C1NN=C(CC(N1)c2ccco2)c3cc4ccccc4oc3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B12 compound treatment 4.571 4.71 2.37 2.667 2.75 1.5 2.429 2.4376018258427 0.594324863440263 2.5782 0.8986 1539134 TimTec1_002498 Sc1nc2cc(ccc2s1)C(=O)N3CCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B13 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.0209 0.22 3083676 TimTec1_002499 OCc1cn(nn1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B14 compound treatment -0.143 -0.00531 -0.01 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.1169 0.5669 1459359 TimTec1_002500 Clc1ccc(CCN2CC(CC2=O)C(=O)OCC(=O)c3ccc(Cl)cc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B15 compound treatment -0.25 -0.112 -0.15 1.5 1.59 1.24 0.0 0.00860182584269665 0.00350691360733426 0.6324 0.5055 1402941 TimTec1_002501 CN(C)Cc1nnnn1CCn2nnnc2CN(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B16 compound treatment -0.143 -0.00531 -0.01 0.625 0.713 0.69 -0.5 -0.491398174157303 -0.200340134186117 0.2787 0.3878 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B17 compound treatment -0.143 -0.00531 -0.01 1.889 1.98 1.35 1.75 1.7586018258427 0.528884010387134 1.0791 0.7456 3083678 TimTec1_002503 COC(=O)c1c(C)c(C)[nH]c(=O)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B18 compound treatment 0.286 0.424 0.57 0.143 0.231 0.22 0.571 0.579601825842697 0.236300242187456 0.5925 0.9071 1544714 TimTec1_002504 CCOc1ccc(c2ccccc12)S(=O)(=O)NCC3CCCO3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B19 compound treatment 0.0 0.138 0.18 0.889 0.977 0.95 -0.25 -0.241398174157303 -0.0984166102893915 0.5955 0.6148 1721791 TimTec1_002505 CC(C)C(C)(NC(=O)c1cccnc1Oc2ccc(Cl)cc2)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B20 compound treatment 0.25 0.388 0.52 0.333 0.421 0.41 -0.125 -0.116398174157303 -0.0474548483410286 0.5071 0.7672 1358324 TimTec1_002506 CCOC(=O)CN(C)c1nc(cs1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B21 compound treatment 2.571 2.71 2.08 -0.3 -0.212 -0.21 0.143 0.151601825842697 0.0618071692762614 1.12 0.5347 1160634 TimTec1_002507 O=C(NCc1nc(cs1)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B22 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.2373 0.8196 1033354 TimTec1_002508 O=C(Nc1cccc(c1)C2=NCCN2)Nc3cccc(c3)C4=NCCN4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B23 mock treatment -0.1 0.0377 0.05 0.4 0.488 0.47 0.1 0.108601825842697 0.0442763231660246 0.3274 0.6862 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 B24 mock treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C01 compound treatment 0.857 0.995 1.33 1.875 1.96 1.34 1.125 1.1336018258427 0.43606180569142 1.7953 0.9254 1317591 TimTec1_002509 Brc1ccccc1OCc2ccc(o2)C(=O)Nc3ccc(I)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C02 compound treatment 2.25 2.39 2.01 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 1.1409 0.5679 3210802 TimTec1_002510 Oc1ccc(Br)cc1/C=N/CCC2=CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C03 compound treatment 0.875 1.01 1.35 -0.1 -0.0122 -0.01 0.25 0.258601825842697 0.10543043750406 0.8356 0.6154 3083683 TimTec1_002511 COC(=O)c1ccc(cc1)n2nnnc2SCC(=O)NC(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C04 compound treatment 0.875 1.01 1.35 1.0 1.09 1.05 1.556 1.5646018258427 0.504506474569214 1.681 0.9402 3210803 TimTec1_002512 O=C(Nc1nccs1)/C=C/c2cccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C05 compound treatment 1.667 1.8 1.83 1.875 1.96 1.34 2.25 2.2586018258427 0.579461528097461 2.1683 0.9247 1542712 TimTec1_002513 CCOc1ccc(NC(=O)CSc2nnnn2CC(=O)O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C06 compound treatment 2.0 2.14 1.94 0.6 0.688 0.67 1.25 1.2586018258427 0.458373540044795 1.7695 0.8418 3083686 TimTec1_002514 COc1cc(/C=N/O)cc(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C07 compound treatment 1.6 1.74 1.81 1.538 1.63 1.25 0.9 0.908601825842697 0.370431599635547 1.9812 0.8882 1452827 TimTec1_002515 O=C(CSc1nc2scc(c3cccs3)c2c(=O)n1c4ccccc4)NCc5ccco5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C08 compound treatment -0.091 0.0467 0.06 0.545 0.633 0.61 0.0 0.00860182584269665 0.00350691360733426 0.3918 0.6362 1593834 TimTec1_002516 OCc1ccccc1CN2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C09 compound treatment 2.0 2.14 1.94 1.583 1.67 1.27 -0.222 -0.213398174157303 -0.0870011756129582 1.8015 0.7768 1361213 TimTec1_002517 COC(=O)c1cc(c(C)o1)c2cncnc2c3ccc(OC)c(C)c3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C10 compound treatment 3.0 3.14 2.17 0.125 0.213 0.21 1.333 1.3416018258427 0.471975266675781 1.6426 0.7375 3210804 TimTec1_002518 COc1ccc2ccccc2c1/C=N/c3cccc(CO)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C11 compound treatment -0.286 -0.148 -0.2 0.125 0.213 0.21 0.125 0.133601825842697 0.0544686755556971 0.036 0.1236 1240365 TimTec1_002519 Clc1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C12 compound treatment 1.545 1.68 1.79 7.143 7.23 1.84 0.0 0.00860182584269665 0.00350691360733426 2.0968 0.8172 3083730 TimTec1_002520 Cc1cc(C)cc(/N=C/c2ccc(C#N)cc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C13 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 3083732 TimTec1_002521 N/C(=C\C(=O)c1ccc(Br)cc1)/C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C14 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.333 -0.324398174157303 -0.132255220223104 0.1489 0.486 3210805 TimTec1_002522 COc1cc(/C=N/c2cc(C)ccc2C)cc(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C15 compound treatment 0.375 0.513 0.69 -0.2 -0.112 -0.11 -0.25 -0.241398174157303 -0.0984166102893915 0.2762 0.394 3210806 TimTec1_002523 CN1CCN(CC1)C(=O)c2ccccc2NC(=O)c3ccc(F)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C16 compound treatment 1.25 1.39 1.66 0.889 0.977 0.95 1.778 1.7866018258427 0.532147374247189 1.81 0.9138 1638681 TimTec1_002524 Ic1ccc(NC(=O)c2ccccc2C(=O)c3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C17 compound treatment 0.038 0.176 0.23 -0.111 -0.0232 -0.02 -0.154 -0.145398174157303 -0.0592779771130488 0.0884 0.3635 3083735 TimTec1_002525 Cc1ccsc1/C=N/c2c(C)cc(C)cc2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C18 compound treatment 2.375 2.51 2.04 1.556 1.64 1.26 0.875 0.883601825842697 0.360239247245874 2.1122 0.8716 3210807 TimTec1_002526 CC(=O)N/C(=C/c1ccccc1)/C(=O)N2CCc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C19 compound treatment 0.071 0.209 0.28 0.9 0.988 0.96 1.222 1.2306018258427 0.453575794930475 0.9752 0.8908 3210808 TimTec1_002527 CCn1c2ccccc2c3cc(/C=N/c4ccc(OC)cc4)ccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C20 compound treatment 1.778 1.92 1.87 2.364 2.45 1.45 0.0 0.00860182584269665 0.00350691360733426 1.9169 0.8107 3083737 TimTec1_002528 COc1cc(NC(=O)c2cccc(Br)c2)nc(OC)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C21 compound treatment -0.2 -0.0623 -0.08 0.083 0.171 0.17 0.0 0.00860182584269665 0.00350691360733426 0.0494 0.2669 3210809 TimTec1_002529 COc1cc(/C=N/c2ccc(Br)c(Cl)c2)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C22 compound treatment 5.222 5.36 2.43 1.375 1.46 1.2 22.917 22.9256018258427 0.880984121179646 2.6074 0.9138 3083739 TimTec1_002530 CC1=C(CNC(=S)N1)C(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C23 mock treatment 0.0 0.138 0.18 -0.187 -0.0992 -0.1 0.0 0.00860182584269665 0.00350691360733426 0.0529 0.2545 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 C24 mock treatment -0.625 -0.487 -0.65 0.5 0.588 0.57 -0.2 -0.191398174157303 -0.0780319055100464 -0.0925 -0.1065 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D01 compound treatment 1.5 1.64 1.77 0.75 0.838 0.81 0.75 0.758601825842697 0.309277485297512 1.6679 0.8466 3210810 TimTec1_002531 CCCc1nncn1NC(=O)OCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D02 compound treatment 2.875 3.01 2.14 1.571 1.66 1.26 3.556 3.5646018258427 0.663584530222082 2.3505 0.9126 1545647 TimTec1_002532 CCC1=NCC(=O)Nc2ccc(Cl)cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D03 compound treatment 3.0 3.14 2.17 0.714 0.802 0.78 1.714 1.7226018258427 0.5245989893379 2.0023 0.8481 3210811 TimTec1_002533 O=C/1Nc2ccccc2\C1=N\N3C(=O)CC(=O)CC3=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D04 compound treatment 2.375 2.51 2.04 2.5 2.59 1.47 2.286 2.2946018258427 0.582566840431449 2.3622 0.9155 1629795 TimTec1_002534 O=C(COc1ccccc1C#N)Nc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D05 compound treatment 2.25 2.39 2.01 2.556 2.64 1.48 0.5 0.508601825842697 0.207353961400786 2.1332 0.8523 1595606 TimTec1_002535 Cc1cc(C)n(CNc2c(C)n(C)n(c3ccccc3)c2=O)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D06 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 1277145 TimTec1_002536 CC1=NN(C(=O)Cc2ccccc2)C(C)(C)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D07 compound treatment 3.556 3.69 2.25 13.375 13.5 2.0 1.375 1.3836018258427 0.478526655735825 2.7308 0.8955 3210812 TimTec1_002537 CC(=O)OC1=NN(N(=C1)O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D08 compound treatment 0.0 0.138 0.18 0.923 1.01 0.98 1.125 1.1336018258427 0.43606180569142 0.9231 0.8491 3210813 TimTec1_002538 CCCc1ccc(OCCNC(=O)c2ccc3ccccc3n2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D09 compound treatment 5.4 5.54 2.45 2.727 2.81 1.51 2.636 2.6446018258427 0.609877107934869 2.6349 0.8968 1241793 TimTec1_002539 CCOC(=O)Cn1c2CCC(Cc2sc1=N)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D10 compound treatment 0.688 0.826 1.1 12.3 12.4 1.98 6.3 6.3086018258427 0.750631365082339 2.2129 0.9272 1587827 TimTec1_002540 OC(=O)CC1(CC(=O)NCc2ccc3OCOc3c2)CCCCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D11 compound treatment -0.737 -0.599 -0.8 4.0 4.09 1.65 0.25 0.258601825842697 0.10543043750406 0.5537 0.3007 3083745 TimTec1_002541 Clc1ccc(CNC(=C(C#N)C#N)Nc2ccccc2)cn1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D12 compound treatment -0.556 -0.418 -0.56 -0.1 -0.0122 -0.01 0.667 0.675601825842697 0.275438875363799 -0.1706 -0.2737 1378435 TimTec1_002542 CCCC(O)(CCC)C(=O)NN1CCCCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D13 compound treatment 0.125 0.263 0.35 -0.444 -0.356 -0.34 -0.111 -0.102398174157303 -0.041747131002812 -0.0205 -0.0415 1537190 TimTec1_002543 CCCC(=O)n1c(=O)oc2cc(Br)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D14 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2431 0.7083 3083789 TimTec1_002544 COc1ccc(C#N)c(c1)S(=O)Cc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D15 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.0118 -0.0478 3241 TimTec1_002545 CN1CCCN=C1/C=C/c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D16 compound treatment 0.556 0.694 0.93 0.286 0.374 0.36 -0.333 -0.324398174157303 -0.132255220223104 0.668 0.6652 3083792 TimTec1_002546 CNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(OCC(F)(F)F)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D17 compound treatment 0.0 0.138 0.18 0.5 0.588 0.57 0.143 0.151601825842697 0.0618071692762614 0.4706 0.7825 1551509 TimTec1_002547 C(N1CCOCC1)c2ccc(cc2)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D18 compound treatment 2.5 2.64 2.07 3.5 3.59 1.61 0.111 0.119601825842697 0.0487609582174805 2.1488 0.8207 3210815 TimTec1_002548 CCC1(C)OC(=O)N2CCc3ccccc3C21C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D19 compound treatment 2.875 3.01 2.14 3.1 3.19 1.56 0.375 0.383601825842697 0.156392199452423 2.2278 0.839 1026666 TimTec1_002549 Clc1ccccc1NC(=O)Nc2ccccc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D20 compound treatment 0.0 0.138 0.18 4.25 4.34 1.68 -0.111 -0.102398174157303 -0.041747131002812 1.05 0.6224 3083794 TimTec1_002550 Oc1cc(n[nH]1)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D21 compound treatment 3.556 3.69 2.25 2.091 2.18 1.39 0.077 0.0856018258426967 0.0348993589675258 2.1258 0.8021 1273445 TimTec1_002551 CC(=O)Nc1cc2OCCOc2cc1C(=O)c3ccc(Br)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D22 compound treatment -0.333 -0.195 -0.26 4.875 4.96 1.72 5.75 5.7586018258427 0.738118859178886 1.2706 0.6711 1411171 TimTec1_002552 OCCN1CCN(CC1)S(=O)(=O)Cc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D23 mock treatment 0.053 0.191 0.25 0.15 0.238 0.23 -0.038 -0.0293981741573034 -0.0119854620249681 0.2732 0.7948 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 D24 mock treatment -0.053 0.0847 0.11 -0.545 -0.457 -0.44 0.167 0.175601825842697 0.0715918275703471 -0.1489 -0.3219 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E01 compound treatment -0.154 -0.0163 -0.02 0.0 0.0878 0.09 -0.465 -0.456398174157303 -0.186070840840576 -0.0709 -0.3447 1153857 TimTec1_002553 COc1ccc(NC(=S)N2CCN(C)CC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E02 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.3 0.308601825842697 0.125815142283405 0.228 0.9555 1699449 TimTec1_002554 S=C(Nc1sc2CCCc2c1C#N)Nc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E03 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 1.429 1.4376018258427 0.486645883289514 0.3399 0.6875 1502764 TimTec1_002555 Cc1cc(C)n(n1)C(Nc2cc(C)ccn2)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E04 compound treatment 0.429 0.567 0.76 0.667 0.755 0.73 0.333 0.341601825842697 0.139269047437773 0.9397 0.885 1627110 TimTec1_002556 OCc1ccccc1CNc2cccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E05 compound treatment 0.25 0.388 0.52 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.4901 0.7997 1382760 TimTec1_002557 CCC(=O)Nc1nc(NC(=O)CC)c2ncn(C(=O)CC)c2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E06 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.4468 0.647 1126108 TimTec1_002558 COc1ccc(CCNc2ccc(C)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E07 compound treatment -0.25 -0.112 -0.15 -0.4 -0.312 -0.3 -0.5 -0.491398174157303 -0.200340134186117 -0.3769 -0.9602 3083800 TimTec1_002559 COc1ccc(cc1)C2=C3NN=C(N)N3NN2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E08 compound treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 -0.127 -0.7987 1594522 TimTec1_002560 CNCc1cc2ccccc2s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E09 compound treatment 0.5 0.638 0.85 1.0 1.09 1.05 0.875 0.883601825842697 0.360239247245874 1.3083 0.9331 3210930 TimTec1_002561 COc1ccc(c(O)c1)c2ncnc(c2c3cscn3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E10 compound treatment 1.375 1.51 1.72 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 0.8723 0.5062 3083802 TimTec1_002562 CCOC(=O)c1ccc(/N=C/c2ccc3ccccc3c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E11 compound treatment 0.375 0.513 0.69 -0.143 -0.0552 -0.05 0.9 0.908601825842697 0.370431599635547 0.5787 0.7411 1258628 TimTec1_002563 NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E12 compound treatment 0.571 0.709 0.95 0.857 0.945 0.91 1.75 1.7586018258427 0.528884010387134 1.3805 0.9727 3083804 TimTec1_002564 CCN(CC)c1ccc(/C=N/c2cc(C)cc(C)c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E13 compound treatment -0.071 0.0667 0.09 -0.25 -0.162 -0.16 -0.435 -0.426398174157303 -0.173840017972969 -0.1396 -0.5568 3210931 TimTec1_002565 Cc1ccc(O)c(c1)c2cc(no2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E14 compound treatment 0.125 0.263 0.35 2.4 2.49 1.45 1.444 1.4526018258427 0.488843186618598 1.3234 0.8418 1565284 TimTec1_002566 CN(C)c1ccc(cc1)C2N(Cc3ccccc3)CCN2Cc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E15 compound treatment 0.429 0.567 0.76 0.714 0.802 0.78 0.875 0.883601825842697 0.360239247245874 1.0936 0.9568 1532411 TimTec1_002567 O=C(Nc1ccccc1)Nc2ccc(cc2)N3CCOCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E16 compound treatment -0.125 0.0127 0.02 -0.2 -0.112 -0.11 1.177 1.1856018258427 0.445628721567547 0.2044 0.4453 1209164 TimTec1_002568 N#Cc1ccc(cc1)C2N(CCN2c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E17 compound treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 -0.25 -0.241398174157303 -0.0984166102893915 -0.1377 -0.7399 1709264 TimTec1_002569 OC(c1cccs1)c2cccnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E18 compound treatment 0.111 0.249 0.33 0.625 0.713 0.69 0.833 0.841601825842697 0.343116095231224 0.7885 0.9394 3210932 TimTec1_002570 CCn1c2ccccc2c3cc(/C=N/c4ccc(C)cc4O)ccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E19 compound treatment 0.75 0.888 1.19 0.143 0.231 0.22 0.875 0.883601825842697 0.360239247245874 1.0221 0.8112 3083808 TimTec1_002571 FC(F)(F)Oc1ccc(/N=C/c2ccc[nH]2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E20 compound treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 -0.0702 -0.2507 1012470 TimTec1_002572 COc1ccc(CNC2CCCCC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E21 compound treatment 0.286 0.424 0.57 0.444 0.532 0.51 0.0 0.00860182584269665 0.00350691360733426 0.6263 0.8182 3210933 TimTec1_002573 COC(=O)c1ccc(/N=C/c2ccc(Br)s2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E22 compound treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.0788 -0.4991 1473837 TimTec1_002574 O=C(NCc1ccco1)C2CCCN2S(=O)(=O)c3ccc4ccccc4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E23 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 E24 mock treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 -0.091 -0.0823981741573033 -0.0335932490910739 -0.0184 -0.1486 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F01 compound treatment 0.429 0.567 0.76 0.375 0.463 0.45 0.0 0.00860182584269665 0.00350691360733426 0.6981 0.7932 1161969 TimTec1_002575 CN(C)c1ccc(cc1)C2ON2[C@H]3CC[C@H](O)CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F02 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.5433 0.6342 1195693 TimTec1_002576 COc1ccc(cc1OC)C2OC(=O)C(=C(O)C2(C)C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F03 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.125 -0.116398174157303 -0.0474548483410286 0.0162 0.0738 3210934 TimTec1_002577 CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)\C#N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F04 compound treatment 0.0 0.138 0.18 -0.5 -0.412 -0.4 -0.222 -0.213398174157303 -0.0870011756129582 -0.1744 -0.3892 1326441 TimTec1_002578 Nc1nonc1OCc2ccc3OCOc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F05 compound treatment -0.286 -0.148 -0.2 -0.125 -0.0372 -0.04 -0.222 -0.213398174157303 -0.0870011756129582 -0.1855 -0.8451 3210935 TimTec1_002579 Clc1ccc(/C=N/N2C(=O)CNC2=O)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F06 compound treatment 1.143 1.28 1.6 0.75 0.838 0.81 0.722 0.730601825842697 0.297862050621078 1.5654 0.8599 3083845 TimTec1_002580 CCOC(=O)c1cc(C)[nH]c(=S)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F07 compound treatment 0.571 0.709 0.95 0.0 0.0878 0.09 -0.088 -0.0793981741573033 -0.0323701668043132 0.5774 0.6067 3210936 TimTec1_002581 CCOC(=O)C1C(C)NC(=O)N=C1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F08 compound treatment 1.286 1.42 1.67 0.333 0.421 0.41 0.0 0.00860182584269665 0.00350691360733426 1.204 0.6987 1507322 TimTec1_002582 COc1ccc(cc1OC)C(=O)CSc2nc(N)cc(=O)[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F09 compound treatment 3.429 3.57 2.24 -0.083 0.00483 0.0 -0.143 -0.134398174157303 -0.0547933420615929 1.2622 0.5642 1564107 TimTec1_002583 Oc1ccccc1SCC(=O)N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F10 compound treatment 1.286 1.42 1.67 0.286 0.374 0.36 355.375 355.383601825843 1.02768365567062 1.7691 0.8855 1190430 TimTec1_002584 OC(=O)c1ccccc1c2nnn[nH]2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F11 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.286 0.294601825842697 0.120107424945189 0.2946 0.9778 3210937 TimTec1_002585 Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/3\SCC(=O)N3CC=C)cc2)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F12 compound treatment 1.714 1.85 1.85 0.375 0.463 0.45 0.111 0.119601825842697 0.0487609582174805 1.3544 0.7117 3210938 TimTec1_002586 COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C1c3cccs3)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F13 compound treatment 0.167 0.305 0.41 0.714 0.802 0.78 1.833 1.8416018258427 0.538387790325749 0.9942 0.9664 1386655 TimTec1_002587 COc1ccc(OC)c(c1)C(=O)COc2ccccc2C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F14 compound treatment 0.167 0.305 0.41 0.0 0.0878 0.09 -0.375 -0.366398174157303 -0.149378372237754 0.198 0.4479 1502288 TimTec1_002588 Nc1nc(=O)n(CCC#N)cc1F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F15 compound treatment 0.857 0.995 1.33 1.333 1.42 1.19 0.571 0.579601825842697 0.236300242187456 1.5895 0.884 1508658 TimTec1_002589 CSC1=C(C#N)C2(CCCCC2)C3=C(CCC3)N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F16 compound treatment 0.429 0.567 0.76 3.286 3.37 1.58 -0.1 -0.0913981741573034 -0.037262495951356 1.3285 0.7577 1232692 TimTec1_002590 Cc1cccc(C)c1NC(=O)C(NC(=O)c2ccc(cc2)n3cnnn3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F17 compound treatment 1.0 1.14 1.52 2.25 2.34 1.42 -0.25 -0.241398174157303 -0.0984166102893915 1.6437 0.7879 3083851 TimTec1_002591 COc1ccc(Cl)cc1C(=O)NN2C(=CC(C)(C)NC2=S)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F18 compound treatment 0.143 0.281 0.38 0.25 0.338 0.33 2.0 2.0086018258427 0.556067194301071 0.7265 0.9735 3210939 TimTec1_002592 FC(F)(F)C1(N=C(OC(=N1)N2CCOCC2)N3CCOCC3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F19 compound treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 -0.1237 -0.7859 3083853 TimTec1_002593 NC1=NC(=O)C(CC(=O)O)CS1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F20 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.375 0.383601825842697 0.156392199452423 0.1492 0.8343 1554458 TimTec1_002594 CCOC(=O)C1(CCN(CCC(=O)Nc2ccc(cc2)C(=O)OC)CC1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F21 compound treatment 1.75 1.89 1.86 0.3 0.388 0.38 0.25 0.258601825842697 0.10543043750406 1.3524 0.7111 1231612 TimTec1_002595 COc1ccc(cc1)C2C(C)C3(O)CC(C#N)(C(=O)N3)C2(C#N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F22 compound treatment 0.0 0.138 0.18 2.0 2.09 1.37 0.25 0.258601825842697 0.10543043750406 0.9597 0.6909 1368021 TimTec1_002596 CC(=O)N(CCOc1ccccc1)CCOc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F23 mock treatment -0.333 -0.195 -0.26 0.083 0.171 0.17 -0.222 -0.213398174157303 -0.0870011756129582 -0.1055 -0.3285 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 F24 mock treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.125 -0.116398174157303 -0.0474548483410286 0.1978 0.7057 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G01 compound treatment 0.143 0.281 0.38 -0.111 -0.0232 -0.02 0.375 0.383601825842697 0.156392199452423 0.294 0.7221 1248844 TimTec1_002597 Cc1ccc(o1)C(=O)NCC2CCCO2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G02 compound treatment 1.556 1.69 1.79 1.111 1.2 1.1 0.333 0.341601825842697 0.139269047437773 1.7506 0.8307 3210940 TimTec1_002598 S=C(Nc1ccccc1)Nc2cccc(C#N)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G03 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.1979 0.5249 1385961 TimTec1_002599 Cc1ccc(cc1C)C(=O)COC(=O)c2ccc(cc2)c3nnc(o3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G04 compound treatment 0.556 0.694 0.93 0.111 0.199 0.19 0.889 0.897601825842697 0.365946964584091 0.8578 0.8449 1301988 TimTec1_002600 Brc1c(OCC(=O)NCc2ccccc2)ccc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G05 compound treatment 0.25 0.388 0.52 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 0.2543 0.488 3210941 TimTec1_002601 O=C1CNC(=O)N1/N=C/2\C(=O)Nc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G06 compound treatment 4.222 4.36 2.34 2.778 2.87 1.51 0.5 0.508601825842697 0.207353961400786 2.3433 0.8391 3083899 TimTec1_002602 COc1ccc(CCNCc2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G07 compound treatment 0.333 0.471 0.63 2.2 2.29 1.41 1.889 1.8976018258427 0.544521141274429 1.4944 0.9105 3083901 TimTec1_002603 Cc1c(C#N)c(=O)n(nc1C(=O)O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G08 compound treatment 1.625 1.76 1.82 0.0 0.0878 0.09 -0.182 -0.173398174157303 -0.0706934117894821 1.0573 0.5808 3210942 TimTec1_002604 Cn1ccnc1C(O)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G09 compound treatment 1.122 1.26 1.59 1.577 1.66 1.27 1.359 1.3676018258427 0.476055979126574 1.9238 0.9215 3210943 TimTec1_002605 CCCN1C(=O)/C(=C\2/C(=O)N(CC=C)c3ccccc23)/SC1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G10 compound treatment 3.1 3.24 2.18 0.0 0.0878 0.09 1.3 1.3086018258427 0.466674782904268 1.5796 0.7067 3083904 TimTec1_002606 NC(=O)c1cccc(/N=C/c2ccc3ccccc3c2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G11 compound treatment 2.308 2.45 2.02 1.895 1.98 1.35 0.818 0.826601825842697 0.337000683797421 2.1412 0.8723 3210944 TimTec1_002607 CCOc1ccccc1/C=N/c2ccc(cc2)S(=O)(=O)N3CCc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G12 compound treatment -0.812 -0.674 -0.9 -0.2 -0.112 -0.11 -0.222 -0.213398174157303 -0.0870011756129582 -0.6334 -0.6944 3083906 TimTec1_002608 Cc1ccc(C)c(/N=C/c2ccc(C#N)cc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G13 compound treatment 0.0 0.138 0.18 0.333 0.421 0.41 0.111 0.119601825842697 0.0487609582174805 0.3697 0.8219 3210945 TimTec1_002609 Oc1ccccc1c2cc(n(n2)c3ccccc3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G14 compound treatment 0.125 0.263 0.35 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 0.1141 0.2966 3083907 TimTec1_002610 Oc1c(Cl)cc(Cl)cc1/C=N/c2sc3CCCc3c2C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G15 compound treatment 0.625 0.763 1.02 150.3 150.0 2.35 -0.125 -0.116398174157303 -0.0474548483410286 1.9173 0.7487 1229191 TimTec1_002611 Nc1ccc(cc1)C(=O)N2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G16 compound treatment 0.333 0.471 0.63 0.273 0.361 0.35 -0.333 -0.324398174157303 -0.132255220223104 0.4886 0.6678 1298485 TimTec1_002612 C=CCC(CC=C)(NC(=O)c1ccccc1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G17 compound treatment 2.889 3.03 2.15 1.8 1.89 1.33 1.455 1.4636018258427 0.490439007653642 2.288 0.8901 3210946 TimTec1_002613 CSc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G18 compound treatment 0.909 1.05 1.4 2.182 2.27 1.41 1.75 1.7586018258427 0.528884010387134 1.9279 0.9375 3210947 TimTec1_002614 Cc1[nH]c2ccccc2c1/C=N/c3ccc(Cl)cc3C(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G19 compound treatment 0.2 0.338 0.45 -0.1 -0.0122 -0.01 -0.111 -0.102398174157303 -0.041747131002812 0.2297 0.5066 3083909 TimTec1_002615 COC(=O)CSc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G20 compound treatment 0.222 0.36 0.48 0.4 0.488 0.47 -0.333 -0.324398174157303 -0.132255220223104 0.474 0.69 1173404 TimTec1_002616 COc1ccc2ccccc2c1C(O)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G21 compound treatment -1.656 -1.52 -2.03 -1.08 -0.992 -0.96 -0.333 -0.324398174157303 -0.132255220223104 -1.8028 -0.8015 3083910 TimTec1_002617 CCN(CC)c1ccc(/N=C/c2cccs2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G22 compound treatment 0.091 0.229 0.31 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2276 0.7173 3210948 TimTec1_002618 CN1C(=O)/C(=C\c2c(O)c3ccccc3n(C)c2=O)/C(=O)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G23 mock treatment -0.643 -0.505 -0.68 -0.35 -0.262 -0.25 -0.182 -0.173398174157303 -0.0706934117894821 -0.5774 -0.7963 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 G24 mock treatment -0.8 -0.662 -0.89 -0.263 -0.175 -0.17 0.222 0.230601825842697 0.0940150028276267 -0.5548 -0.6121 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H01 compound treatment -0.125 0.0127 0.02 0.1 0.188 0.18 -0.333 -0.324398174157303 -0.132255220223104 0.0384 0.1705 1619414 TimTec1_002619 Cc1cc(no1)c2c(O)c3ccccc3n(C)c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H02 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.2096 0.938 1650607 TimTec1_002620 CC1C(OC(=O)C2(CCCCC2)C1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H03 compound treatment 1.714 1.85 1.85 -0.125 -0.0372 -0.04 0.286 0.294601825842697 0.120107424945189 1.1161 0.6022 1490854 TimTec1_002621 O=COCC1OC(OC=O)C(Nc2ccccc2)C(OC=O)C1OC=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H04 compound treatment 1.429 1.57 1.74 0.0 0.0878 0.09 1.25 1.2586018258427 0.458373540044795 1.3177 0.7319 1609235 TimTec1_002622 Fc1ccc(CSc2nc3cccnc3[nH]2)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H05 compound treatment 6.5 6.64 2.52 4.444 4.53 1.69 1.0 1.0086018258427 0.411201009194237 2.6715 0.8712 3211069 TimTec1_002623 C/C(=N\N1C(=O)CC(=O)NC1=S)/c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H06 compound treatment 8.556 8.69 2.63 4.25 4.34 1.68 1.571 1.5796018258427 0.506509978853291 2.7763 0.8796 3083914 TimTec1_002624 CC1SC(NC1=O)c2ccc(F)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H07 compound treatment 5.125 5.26 2.43 5.6 5.69 1.77 1.444 1.4526018258427 0.488843186618598 2.7039 0.889 1308303 TimTec1_002625 CCOC(=O)c1cccc(c1)C(=O)NC2=CC(=O)CC(C)(C)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H08 compound treatment 0.143 0.281 0.38 4.222 4.31 1.67 0.111 0.119601825842697 0.0487609582174805 1.2113 0.7058 3083916 TimTec1_002626 COc1ccc(cc1)C(=O)c2nocc2C(=O)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H09 compound treatment -0.091 0.0467 0.06 -0.333 -0.245 -0.24 -0.429 -0.420398174157303 -0.171393853399447 -0.2 -0.668 1428534 TimTec1_002627 O=c1oc2ccccc2cc1C3=NC(=S)NC(C3)c4ccc5OCOc5c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H10 compound treatment -0.308 -0.17 -0.23 -0.667 -0.579 -0.56 -0.5 -0.491398174157303 -0.200340134186117 -0.5709 -0.8954 1170391 TimTec1_002628 NC(=O)CN1C(=O)c2cccc3cccc1c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H11 compound treatment -1.095 -0.957 -1.28 -1.24 -1.15 -1.12 -1.391 -1.3823981741573 -0.563595573354048 -1.7083 -0.955 3211070 TimTec1_002629 S=c1nc(/N=C/c2ccco2)cc(/N=C/c3ccco3)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H12 compound treatment -0.571 -0.433 -0.58 -0.844 -0.756 -0.73 25.286 25.2946018258427 0.888198580484538 -0.2443 -0.1896 1704493 TimTec1_002630 Cc1cc2OC(=C(C#N)C3(C(=O)N(CC(=O)O)c4ccccc43)c2c(=O)o1)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H13 compound treatment 0.111 0.249 0.33 2.111 2.2 1.4 0.222 0.230601825842697 0.0940150028276267 1.0526 0.7316 1554929 TimTec1_002631 O=C(Oc1cccnc1)c2cc3ccccc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H14 compound treatment -0.25 -0.112 -0.15 2.0 2.09 1.37 0.111 0.119601825842697 0.0487609582174805 0.734 0.5312 1212825 TimTec1_002632 Cc1[nH]c2ccccc2c1CCN3C(=O)CCC3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H15 compound treatment 0.571 0.709 0.95 0.143 0.231 0.22 0.143 0.151601825842697 0.0618071692762614 0.7117 0.7297 1243289 TimTec1_002633 COC(=O)C1=C(C)N(C(=O)C1)c2ccc(cc2)C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H16 compound treatment 2.571 2.71 2.08 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 1.2032 0.5775 1495691 TimTec1_002634 CC(O)(C#CCN1CCCCC1)C2CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H17 compound treatment 1.429 1.57 1.74 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 1.0551 0.606 1405861 TimTec1_002635 CCN(CC)C(=O)CSc1nc2CCCCc2cc1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H18 compound treatment 5.3 5.44 2.44 5.385 5.47 1.76 1.667 1.6756018258427 0.518847505010571 2.7224 0.8923 3083985 TimTec1_002636 CCc1c(C)nc(N)nc1S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H19 compound treatment 1.625 1.76 1.82 -0.167 -0.0792 -0.08 -0.143 -0.134398174157303 -0.0547933420615929 0.9731 0.5349 1285150 TimTec1_002637 CC1(O)NC(=O)C2(C#N)C(C#N)(C#N)C21c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H20 compound treatment 0.571 0.709 0.95 5.889 5.98 1.78 2.222 2.2306018258427 0.577003432504146 1.9104 0.9092 1677097 TimTec1_002638 Cc1nc(C(=O)N)c(N)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H21 compound treatment 4.889 5.03 2.4 4.6 4.69 1.7 1.571 1.5796018258427 0.506509978853291 2.6647 0.891 1163471 TimTec1_002639 COC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H22 compound treatment 0.0 0.138 0.18 3.364 3.45 1.59 3.727 3.7356018258427 0.671517900342013 1.4119 0.8135 3083989 TimTec1_002640 Cc1cc(C)n(CNc2nccs2)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H23 mock treatment -0.6 -0.462 -0.62 0.138 0.226 0.22 -0.217 -0.208398174157303 -0.0849627051350237 -0.2796 -0.423 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 H24 mock treatment -1.294 -1.16 -1.55 -1.375 -1.29 -1.25 -0.429 -0.420398174157303 -0.171393853399447 -1.7109 -0.8585 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I01 compound treatment -0.125 0.0127 0.02 -0.2 -0.112 -0.11 -0.276 -0.267398174157303 -0.109016656774651 -0.1159 -0.7483 1611631 TimTec1_002641 O=C(Nc1ccccc1)Nc2cccnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I02 compound treatment 0.857 0.995 1.33 0.9 0.988 0.96 0.222 0.230601825842697 0.0940150028276267 1.3742 0.8376 1685279 TimTec1_002642 COc1ccc(cc1I)C(=O)Nc2ccc(Oc3ccccc3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I03 compound treatment 0.143 0.281 0.38 0.375 0.463 0.45 0.429 0.437601825842697 0.178407680614116 0.5784 0.9464 1725903 TimTec1_002643 CCOC(=O)C(C)Oc1ccc2oc(=O)cc(C)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I04 compound treatment 0.0 0.138 0.18 -0.182 -0.0942 -0.09 -0.3 -0.291398174157303 -0.118801315068737 -0.015 -0.0631 1725678 TimTec1_002644 Cc1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I05 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.222 -0.213398174157303 -0.0870011756129582 0.0353 0.1705 3083992 TimTec1_002645 CN(C)c1ccc(/C=N/N2C(=O)CNC2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I06 compound treatment 0.0 0.138 0.18 4.8 4.89 1.72 0.2 0.208601825842697 0.0850457327247149 1.1475 0.6632 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I07 compound treatment 0.429 0.567 0.76 -0.1 -0.0122 -0.01 -0.125 -0.116398174157303 -0.0474548483410286 0.4032 0.5311 1159008 TimTec1_002647 O=C(CSc1ncnc2[nH]cnc12)NCCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I08 compound treatment -0.222 -0.0843 -0.11 -0.286 -0.198 -0.19 0.0 0.00860182584269665 0.00350691360733426 -0.1738 -0.781 3211072 TimTec1_002648 Cc1ccc(/N=C/c2ccc(Br)s2)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I09 compound treatment 0.0 0.138 0.18 1.2 1.29 1.14 0.889 0.897601825842697 0.365946964584091 0.9746 0.8058 1275751 TimTec1_002649 Cc1cccc(c1)N(CC(=O)Nc2ccc3c(c2)oc4ccccc43)S(=O)(=O)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I10 compound treatment 2.0 2.14 1.94 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 1.1126 0.5721 3083996 TimTec1_002650 COc1ccc(/N=C/c2ccc3ccccc3c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I11 compound treatment 2.0 2.14 1.94 0.5 0.588 0.57 0.375 0.383601825842697 0.156392199452423 1.5392 0.7589 3211073 TimTec1_002651 CC(=O)Nc1ccc(cc1)c2csc(Nc3ccccc3C)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I12 compound treatment 0.1 0.238 0.32 0.4 0.488 0.47 0.048 0.0566018258426967 0.0230762301955056 0.4695 0.824 3083998 TimTec1_002652 Cc1cccc(/C=N/c2cccc(O)c2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I13 compound treatment 1.125 1.26 1.59 -0.053 0.0348 0.03 -0.467 -0.458398174157303 -0.186886229031749 0.831 0.5182 3083999 TimTec1_002653 O=c1n(OCc2ccccc2)c(SCc3ccccc3)nc4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I14 compound treatment 0.143 0.281 0.38 0.167 0.255 0.25 -0.111 -0.102398174157303 -0.041747131002812 0.335 0.7427 3211074 TimTec1_002654 Cc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I15 compound treatment 0.0 0.138 0.18 16.556 16.6 2.04 1.714 1.7226018258427 0.5245989893379 1.5871 0.7505 3211075 TimTec1_002655 O=C(Nc1ccccc1)Nc2ccc(cc2)C(=O)N3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I16 compound treatment 0.125 0.263 0.35 -0.3 -0.212 -0.21 0.615 0.623601825842697 0.25423878239328 0.2309 0.4813 1270363 TimTec1_002656 Cc1ccc(cc1)S(=O)(=O)NC(CC=C)(CC=C)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I17 compound treatment 0.375 0.513 0.69 1.286 1.37 1.17 0.333 0.341601825842697 0.139269047437773 1.1518 0.8448 3211076 TimTec1_002657 N#Cc1ccc(/C=N/c2cccc3c(\N=C\c4ccc(C#N)cc4)cccc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I18 compound treatment -0.25 -0.112 -0.15 -0.4 -0.312 -0.3 0.125 0.133601825842697 0.0544686755556971 -0.2297 -0.672 3084003 TimTec1_002658 NC(=O)c1ccccc1/N=C/c2ccc(O)c(O)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I19 compound treatment 0.25 0.388 0.52 0.111 0.199 0.19 0.25 0.258601825842697 0.10543043750406 0.4712 0.8373 3211077 TimTec1_002659 Oc1ccc(Br)cc1/C=N/Cc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I20 compound treatment -0.125 0.0127 0.02 -0.273 -0.185 -0.18 0.0 0.00860182584269665 0.00350691360733426 -0.0917 -0.5091 1542526 TimTec1_002660 COc1cc(CNc2ccccc2)cc(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I21 compound treatment 0.222 0.36 0.48 0.375 0.463 0.45 0.125 0.133601825842697 0.0544686755556971 0.5678 0.8609 3211078 TimTec1_002661 N#Cc1cccc(/N=C/c2ccc3OCOc3c2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I22 compound treatment 0.333 0.471 0.63 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.3739 0.5911 1646643 TimTec1_002662 CCn1c(=O)c(C(C)Nc2ccco2)c(O)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I23 mock treatment -0.111 0.0267 0.04 -0.125 -0.0372 -0.04 476.6 476.608601825843 1.04071981789866 0.6007 0.5765 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 I24 mock treatment -0.5 -0.362 -0.48 -0.111 -0.0232 -0.02 -0.2 -0.191398174157303 -0.0780319055100464 -0.3376 -0.6875 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J01 compound treatment 0.143 0.281 0.38 0.143 0.231 0.22 0.5 0.508601825842697 0.207353961400786 0.4654 0.9626 1132674 TimTec1_002663 CCC1=CC(=NC(C)CN1)c2c(O)c3ccccc3n(C)c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J02 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.143 0.151601825842697 0.0618071692762614 0.1212 0.6136 3084072 TimTec1_002664 OC(=O)c1ccc2nsnc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J03 compound treatment 0.0 0.138 0.18 3.667 3.75 1.62 0.0 0.00860182584269665 0.00350691360733426 1.0451 0.64 1532331 TimTec1_002665 Fc1ccc(cc1)N2C(=S)N=C(CC23C(=O)Nc4ccccc43)c5ccc(F)cc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J04 compound treatment 1.125 1.26 1.59 1.545 1.63 1.26 -0.333 -0.324398174157303 -0.132255220223104 1.568 0.7716 3084075 TimTec1_002666 FC(F)(F)c1ccc2n(Cc3ccccc3)c(=O)c(=O)[nH]c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J05 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.375 -0.366398174157303 -0.149378372237754 -8.0E-4 -0.0032 1654151 TimTec1_002667 O=c1ccn(CN2CCCCC2)c(=O)n1CN3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J06 compound treatment 0.375 0.513 0.69 0.1 0.188 0.18 1.429 1.4376018258427 0.486645883289514 0.7817 0.9089 1571522 TimTec1_002668 CN1NC2(CCCCC2)N(C1=S)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J07 compound treatment -0.143 -0.00531 -0.01 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.0771 -0.5922 3211079 TimTec1_002669 Oc1ccccc1/C=N/c2cc(ccc2O)S(=O)(=O)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J08 compound treatment 0.571 0.709 0.95 4.25 4.34 1.68 0.625 0.633601825842697 0.258315723349149 1.664 0.8565 1488051 TimTec1_002670 CC1CN(CCc2ccccc2)CCC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J09 compound treatment 4.0 4.14 2.31 0.125 0.213 0.21 0.125 0.133601825842697 0.0544686755556971 1.4854 0.6397 3211080 TimTec1_002671 C/C(=N\Cc1ccccn1)/c2c(O)c3ccccc3n(c4ccccc4)c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J10 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.9292 0.61 3084079 TimTec1_002672 OCCNC(=O)C1=NN=CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J11 compound treatment 2.111 2.25 1.97 -0.375 -0.287 -0.28 -0.125 -0.116398174157303 -0.0474548483410286 0.9505 0.4772 1667994 TimTec1_002673 CC1=NN(C(=O)c2ccco2)C(O)(C1)c3ccncc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J12 compound treatment 8.5 8.64 2.62 1.167 1.25 1.13 4.571 4.5796018258427 0.70436991732114 2.5709 0.8744 3211081 TimTec1_002674 OC(=O)CCCNC1=NC2(CCCC2)Cc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J13 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 -0.0118 -0.0907 3209107 TimTec1_002675 NC(CCCNC(=N)N)C(=O)O.OC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J14 compound treatment 0.571 0.709 0.95 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.5687 0.5971 1608879 TimTec1_002676 NN(C(=O)C1CCCCC1)c2nc3ccccc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J15 compound treatment 0.333 0.471 0.63 2.8 2.89 1.52 0.0 0.00860182584269665 0.00350691360733426 1.241 0.7557 1250350 TimTec1_002677 COc1cc(NC(=O)C)cc(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J16 compound treatment 1.571 1.71 1.8 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 1.0412 0.5784 1447389 TimTec1_002678 Cn1cnc2n(Cc3ccccc3)c(=O)[nH]c(=S)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J17 compound treatment 0.0 0.138 0.18 0.375 0.463 0.45 2.0 2.0086018258427 0.556067194301071 0.6861 0.9302 1466505 TimTec1_002679 COCc1cc(O)n2c3ccccc3nc2c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J18 compound treatment 0.429 0.567 0.76 1.111 1.2 1.1 1.0 1.0086018258427 0.411201009194237 1.3111 0.937 1156263 TimTec1_002680 COC(=O)CC1(O)N(C(=CC1=O)c2ccc(C)cc2)c3ccccc3OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J19 compound treatment 1.111 1.25 1.58 0.3 0.388 0.38 0.0 0.00860182584269665 0.00350691360733426 1.1339 0.6961 1548500 TimTec1_002681 CC1(C)CCCC(C)(C)N1OC(=O)c2ccc(N)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J20 compound treatment 0.25 0.388 0.52 2.2 2.29 1.41 -0.029 -0.0203981741573033 -0.00831621516468593 1.1112 0.7375 3084081 TimTec1_002682 OC1(NN=C2C=Cc3ccccc3N21)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J21 compound treatment 0.125 0.263 0.35 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 0.0677 0.1597 1276203 TimTec1_002683 CNC(C)c1ccc2OCCOc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J22 compound treatment 3.875 4.01 2.3 2.0 2.09 1.37 0.286 0.294601825842697 0.120107424945189 2.188 0.8169 3084083 TimTec1_002684 C(N1CCNCC1)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J23 mock treatment -0.333 -0.195 -0.26 -0.069 0.0188 0.02 -0.222 -0.213398174157303 -0.0870011756129582 -0.1904 -0.6905 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 J24 mock treatment 0.333 0.471 0.63 0.0 0.0878 0.09 -0.154 -0.145398174157303 -0.0592779771130488 0.3781 0.593 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K01 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 21.857 21.8656018258427 0.877409498626902 0.786 0.8315 3209108 TimTec1_002685 COc1ccc(cc1)C(=O)CSc2nc3cc(C)ccc3cc2C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K02 compound treatment 0.125 0.263 0.35 0.286 0.374 0.36 0.778 0.786601825842697 0.320692919973945 0.5969 0.9987 3084085 TimTec1_002686 CCOc1ccc(/C=N/c2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K03 compound treatment 0.25 0.388 0.52 -0.125 -0.0372 -0.04 0.857 0.865601825842697 0.35290075352531 0.4822 0.7678 1247383 TimTec1_002687 O=C(CSc1nc2cccnc2[nH]1)NC3CCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K04 compound treatment 1.5 1.64 1.77 0.111 0.199 0.19 1.5 1.5086018258427 0.496834224667043 1.419 0.7683 3084087 TimTec1_002688 COc1cccc(/N=C/c2ccc(O)cc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K05 compound treatment 0.889 1.03 1.37 0.1 0.188 0.18 0.364 0.372601825842697 0.151907564400967 0.9851 0.7073 3209109 TimTec1_002689 O=C1CNC(=O)N1/N=C/c2cccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K06 compound treatment 2.875 3.01 2.14 4.333 4.42 1.68 1.714 1.7226018258427 0.5245989893379 2.5127 0.9051 1409322 TimTec1_002690 OCc1ccccc1CNCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K07 compound treatment 0.556 0.694 0.93 1.167 1.25 1.13 0.0 0.00860182584269665 0.00350691360733426 1.187 0.8141 3209110 TimTec1_002691 CCOC(=O)Cc1c(C)[nH]c2c(c(C)nn2c1=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K08 compound treatment 1.875 2.01 1.9 0.4 0.488 0.47 0.0 0.00860182584269665 0.00350691360733426 1.3731 0.7005 3084090 TimTec1_002692 Cc1ccc(/N=C/c2c[nH]c3ccccc23)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K09 compound treatment -0.964 -0.826 -1.1 -0.219 -0.131 -0.13 -0.071 -0.0623981741573033 -0.0254393671793359 -0.7257 -0.6526 1411633 TimTec1_002693 CC(NC(=O)c1cc(oc1C)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K10 compound treatment 3.625 3.76 2.26 0.111 0.199 0.19 1.2 1.2086018258427 0.449727774190082 1.678 0.7244 3084091 TimTec1_002694 NC(=O)c1ccccc1/N=C/c2ccc3ccccc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K11 compound treatment -0.211 -0.0733 -0.1 -0.222 -0.134 -0.13 0.077 0.0856018258426967 0.0348993589675258 -0.1114 -0.6696 3209111 TimTec1_002695 Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2cccc(c2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K12 compound treatment -0.077 0.0607 0.08 -0.571 -0.483 -0.47 -0.4 -0.391398174157303 -0.159570724627427 -0.3154 -0.6296 3084157 TimTec1_002696 Cc1cc(C)cc(/N=C/c2cccc(OCc3ccccc3)c2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K13 compound treatment 0.444 0.582 0.78 -0.1 -0.0122 -0.01 1.778 1.7866018258427 0.532147374247189 0.7494 0.7952 3084159 TimTec1_002697 COC(=O)CNC(=O)c1cc[nH]n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K14 compound treatment 0.0 0.138 0.18 -0.051 0.0368 0.04 0.0 0.00860182584269665 0.00350691360733426 0.1289 0.6873 1444507 TimTec1_002698 Cc1ccc(s1)C2N(CCN2c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K15 compound treatment 0.5 0.638 0.85 0.6 0.688 0.67 0.0 0.00860182584269665 0.00350691360733426 0.8787 0.8123 3084162 TimTec1_002699 FC(F)(F)Oc1ccc(/N=C/c2ccc(Br)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K16 compound treatment 0.556 0.694 0.93 0.3 0.388 0.38 0.444 0.452601825842697 0.184523092047919 0.8587 0.8441 1914768 TimTec1_002700 C(=N/c1cccc2c(\N=C\c3ccco3)cccc12)\c4ccco4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K17 compound treatment -0.111 0.0267 0.04 1.4 1.49 1.21 -0.091 -0.0823981741573033 -0.0335932490910739 0.6998 0.5779 3209112 TimTec1_002701 Cc1ccc2nc(sc2c1)c3ccc(NC(=O)Nc4ccccc4)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K18 compound treatment 2.333 2.47 2.03 0.9 0.988 0.96 2.667 2.6756018258427 0.612071430886632 2.0771 0.8933 3209113 TimTec1_002702 Cc1ccc(/C=N/c2ccccc2OCc3ccccc3)cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K19 compound treatment 0.5 0.638 0.85 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 0.4415 0.515 3084165 TimTec1_002703 N#Cc1cc2CCCc2nc1SCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K20 compound treatment 0.0 0.138 0.18 1.5 1.59 1.24 0.444 0.452601825842697 0.184523092047919 0.9298 0.7327 1504412 TimTec1_002704 Fc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K21 compound treatment -0.706 -0.568 -0.76 -0.385 -0.297 -0.29 0.333 0.341601825842697 0.139269047437773 -0.5243 -0.6362 3084167 TimTec1_002705 CCOc1ccccc1/C=N/c2ccc(Br)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K22 compound treatment 2.444 2.58 2.06 -0.111 -0.0232 -0.02 1.417 1.4256018258427 0.484870175937838 1.4536 0.6883 3209114 TimTec1_002706 COc1cccc(c1)C(=O)N2N=C(O)C=CC2=C(C#N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K23 mock treatment -0.435 -0.297 -0.4 -0.167 -0.0792 -0.08 -0.467 -0.458398174157303 -0.186886229031749 -0.3816 -0.856 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 K24 mock treatment -0.882 -0.744 -0.99 -0.059 0.0288 0.03 -0.571 -0.562398174157303 -0.229286414972787 -0.6907 -0.6762 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L01 compound treatment 0.125 0.263 0.35 0.2 0.288 0.28 -0.118 -0.109398174157303 -0.0446009896719203 0.3379 0.75 1454168 TimTec1_002707 COc1cc(OC)nc(n1)C(=O)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L02 compound treatment -0.125 0.0127 0.02 -0.286 -0.198 -0.19 -0.333 -0.324398174157303 -0.132255220223104 -0.1773 -0.759 1013845 TimTec1_002708 OC(=O)C1CCN(CC1)C(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L03 compound treatment 1.286 1.42 1.67 -0.2 -0.112 -0.11 1.286 1.2946018258427 0.464383901072746 1.1722 0.6732 3084171 TimTec1_002709 SC1=N(/N=C/2\C(=O)Nc3ccccc23)C(=O)C4C=CC=CC4=N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L04 compound treatment 2.857 2.99 2.14 0.667 0.755 0.73 -0.125 -0.116398174157303 -0.0474548483410286 1.6307 0.7206 1202182 TimTec1_002710 NC1=C(C#N)C(=C(C#N)C#N)C(O1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L05 compound treatment 3.8 3.94 2.29 2.182 2.27 1.41 0.0 0.00860182584269665 0.00350691360733426 2.1374 0.7953 1265429 TimTec1_002711 CC1(C)CC(=O)C(C(C2C(=O)CC(C)(C)CC2=O)c3ccc(F)cc3O)C(=O)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L06 compound treatment 3.222 3.36 2.2 5.6 5.69 1.77 0.222 0.230601825842697 0.0940150028276267 2.3482 0.8304 3084174 TimTec1_002712 COc1ccc(cc1OC)/C(=N/O)/c2nccc3cc(OC)c(OC)cc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L07 compound treatment 1.417 1.55 1.73 0.188 0.276 0.27 2.0 2.0086018258427 0.556067194301071 1.4762 0.8022 1260243 TimTec1_002713 S=c1nc(c2ccco2)c3c(=S)[nH]c(=S)[nH]c3[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L08 compound treatment -0.125 0.0127 0.02 3.167 3.25 1.57 1.0 1.0086018258427 0.411201009194237 1.1515 0.711 1599464 TimTec1_002714 CC1CN(CCC1=O)C2CC(C)(C)NC(C)(C)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L09 compound treatment -0.636 -0.498 -0.67 0.4 0.488 0.47 -0.5 -0.491398174157303 -0.200340134186117 -0.2275 -0.2706 1384770 TimTec1_002715 CN(C)c1ccc(cc1)C2OCCO2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L10 compound treatment -0.077 0.0607 0.08 10.1 10.2 1.93 11.5 11.5086018258427 0.821020261876963 1.6368 0.7788 1608667 TimTec1_002716 NC(=O)CNC(=O)c1ccc2ccccc2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L11 compound treatment 4.667 4.8 2.38 -0.262 -0.174 -0.17 0.458 0.466601825842697 0.190230809386136 1.3889 0.5793 3209115 TimTec1_002717 COC(=O)CNS(=O)(=O)Nc1ccc(cc1)c2nc3ccc(C)cc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L12 compound treatment -0.211 -0.0733 -0.1 -0.059 0.0288 0.03 -0.051 -0.0423981741573033 -0.0172854852675978 -0.0504 -0.488 1678540 TimTec1_002718 Clc1ccc2n(CCC(=O)n3c(=O)oc4cc(Cl)ccc34)c(=O)oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L13 compound treatment 0.111 0.249 0.33 0.5 0.588 0.57 0.111 0.119601825842697 0.0487609582174805 0.5487 0.8302 1920767 TimTec1_002719 Cc1cc(c2ccco2)n(n1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L14 compound treatment -0.132 0.00569 0.01 -0.143 -0.0552 -0.05 0.1 0.108601825842697 0.0442763231660246 -9.0E-4 -0.0127 3084178 TimTec1_002720 CCOC(=O)Cc1nnn[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L15 compound treatment -0.4 -0.262 -0.35 0.0 0.0878 0.09 0.2 0.208601825842697 0.0850457327247149 -0.1042 -0.2812 3209116 TimTec1_002721 Brc1ccc(cc1)C(=S)N2CCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L16 compound treatment 0.111 0.249 0.33 0.143 0.231 0.22 -0.143 -0.134398174157303 -0.0547933420615929 0.2893 0.7156 1354769 TimTec1_002722 CC(C)COC(=O)NCc1ccc2OCOc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L17 compound treatment 3.375 3.51 2.23 4.444 4.53 1.69 0.857 0.865601825842697 0.35290075352531 2.4671 0.8749 3209117 TimTec1_002723 Cc1ccc(cc1)[C@H]2[C@@H](C#N)[C@H](C#N)N3CCCN23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L18 compound treatment 4.222 4.36 2.34 7.444 7.53 1.85 2.222 2.2306018258427 0.577003432504146 2.753 0.906 71735 TimTec1_002724 COc1ccc(CC2NCCc3cc(OC)c(OC)cc23)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L19 compound treatment 0.692 0.83 1.11 -0.187 -0.0992 -0.1 1.0 1.0086018258427 0.411201009194237 0.8223 0.6929 3084252 TimTec1_002725 CC1(C)OC(=O)N(C1=C)c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L20 compound treatment -0.167 -0.0293 -0.04 -0.364 -0.276 -0.27 -0.045 -0.0363981741573033 -0.0148393206940764 -0.1856 -0.6856 3084253 TimTec1_002726 CC(=O)N1C2CC(C=C2)C1(C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L21 compound treatment 10.6 10.7 2.7 4.0 4.09 1.65 0.231 0.239601825842697 0.0976842496879089 2.5687 0.8115 1279868 TimTec1_002727 CCc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L22 compound treatment 0.211 0.349 0.47 4.429 4.52 1.69 5.5 5.5086018258427 0.731842037241079 1.6679 0.8776 1355496 TimTec1_002728 Cc1ccc(CSCC(=O)Nc2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L23 mock treatment -0.652 -0.514 -0.69 -0.556 -0.468 -0.45 -0.381 -0.372398174157303 -0.151824536811276 -0.7463 -0.8912 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 L24 mock treatment -0.955 -0.817 -1.09 -1.839 -1.75 -1.7 -0.5 -0.491398174157303 -0.200340134186117 -1.7254 -0.8512 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M01 compound treatment -0.125 0.0127 0.02 -0.1 -0.0122 -0.01 -0.143 -0.134398174157303 -0.0547933420615929 -0.0286 -0.4892 1520938 TimTec1_002729 Cn1c2ccccc2c3nn(c4ccccc4)c(=O)cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M02 compound treatment 0.286 0.424 0.57 0.222 0.31 0.3 2.75 2.7586018258427 0.617787756398035 0.8569 0.9626 3209118 TimTec1_002730 NS(=O)(=O)c1ccc(/N=C/c2c3ccccc3cc4ccccc24)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M03 compound treatment 0.429 0.567 0.76 3.4 3.49 1.59 0.75 0.758601825842697 0.309277485297512 1.5362 0.8574 3084256 TimTec1_002731 CC(C)(C)c1ccc(OCCNC(=O)c2cccc(Br)c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M04 compound treatment -0.143 -0.00531 -0.01 0.143 0.231 0.22 1.273 1.2816018258427 0.462233574402887 0.3918 0.7631 3209119 TimTec1_002732 O=C(Nc1cccc(C#N)c1)/C=C/c2cccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M05 compound treatment 0.111 0.249 0.33 0.444 0.532 0.51 0.2 0.208601825842697 0.0850457327247149 0.5383 0.87 3084258 TimTec1_002733 Cc1ccc(cc1)N2C(SCC2=O)/C=C/c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M06 compound treatment 0.75 0.888 1.19 0.778 0.866 0.84 0.75 0.758601825842697 0.309277485297512 1.3477 0.9073 3209120 TimTec1_002734 C=CCC1(CC=C)CCCCN1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M07 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.4762 0.6875 3209121 TimTec1_002735 Cc1nc(NCc2ccco2)c3cc(sc3n1)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M08 compound treatment -0.111 0.0267 0.04 -0.2 -0.112 -0.11 -0.125 -0.116398174157303 -0.0474548483410286 -0.0695 -0.5615 3084261 TimTec1_002736 Ic1ccc(/N=C/c2ccc(C#N)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M09 compound treatment -0.2 -0.0623 -0.08 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.0668 -0.7361 3209238 TimTec1_002737 COc1ccc(OC)c(/C=c/2\sc3nnc(c4ccccc4Cl)n3c2=O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M10 compound treatment -0.125 0.0127 0.02 0.143 0.231 0.22 -0.105 -0.0963981741573033 -0.0393009664292906 0.1161 0.5104 3084262 TimTec1_002738 COc1ccc(/N=C/c2ccccc2OCc3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M11 compound treatment 1.111 1.25 1.58 0.125 0.213 0.21 0.222 0.230601825842697 0.0940150028276267 1.0883 0.6798 3209239 TimTec1_002739 C/C(=N/CCO)/c1c([nH]n(c2nc3ccccc3s2)c1=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M12 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.071 -0.0623981741573033 -0.0254393671793359 0.055 0.575 3084263 TimTec1_002740 Cc1ccccc1/C=N/c2ccccc2C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M13 compound treatment 0.176 0.314 0.42 0.583 0.671 0.65 0.514 0.522601825842697 0.213061678739002 0.7401 0.9229 3209240 TimTec1_002741 COC(=O)N(C)c1ccccc1C(=O)N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M14 compound treatment 0.143 0.281 0.38 -0.524 -0.436 -0.42 -0.054 -0.0453981741573034 -0.0185085675543585 -0.0379 -0.067 3084265 TimTec1_002742 CCCOC(=O)c1ccc(/N=C/c2ccc(C)s2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M15 compound treatment 0.0 0.138 0.18 1.889 1.98 1.35 0.222 0.230601825842697 0.0940150028276267 0.9384 0.6885 1321825 TimTec1_002743 CC(Oc1ccc(Cl)cc1Cl)C(=O)NN2C(=O)c3ccccc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M16 compound treatment 0.571 0.709 0.95 3.429 3.52 1.6 2.0 2.0086018258427 0.556067194301071 1.7901 0.9235 3084267 TimTec1_002744 COc1cc(/C=N/c2ccc(cc2)C(=O)c3ccccc3)cc(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M17 compound treatment 0.625 0.763 1.02 0.091 0.179 0.17 0.125 0.133601825842697 0.0544686755556971 0.72 0.6953 1712191 TimTec1_002745 Cc1ccc(cc1I)C(=O)Nc2ccc(Oc3ccccc3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M18 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 -0.4 -0.391398174157303 -0.159570724627427 -0.1031 -0.627 3209241 TimTec1_002746 CCCC(=O)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M19 compound treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.1519 -0.5272 3084269 TimTec1_002747 Brc1ccc(/C=N/c2ccccc2C#N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M20 compound treatment -0.167 -0.0293 -0.04 -0.4 -0.312 -0.3 -0.222 -0.213398174157303 -0.0870011756129582 -0.2474 -0.7804 1423653 TimTec1_002748 COc1ccc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M21 compound treatment 0.0 0.138 0.18 1.364 1.45 1.2 0.111 0.119601825842697 0.0487609582174805 0.826 0.681 3084271 TimTec1_002749 Cc1nn(C(=S)N)c(O)c1C(C(C#N)C#N)c2cccc(Cl)c2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M22 compound treatment 0.778 0.916 1.22 -0.038 0.0498 0.05 -0.125 -0.116398174157303 -0.0474548483410286 0.7072 0.5768 3209242 TimTec1_002750 NC(=O)Oc1ccc(I)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M23 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 M24 mock treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.0155 0.1023 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N01 compound treatment 0.571 0.709 0.95 -0.071 0.0168 0.02 -0.125 -0.116398174157303 -0.0474548483410286 0.529 0.5576 3083254 TimTec1_002751 Cc1cc2nnc(c3cccc4OCOc43)n2c5ccccc15 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N02 compound treatment 3.143 3.28 2.19 0.429 0.517 0.5 0.3 0.308601825842697 0.125815142283405 1.6268 0.7226 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N03 compound treatment 0.286 0.424 0.57 1.0 1.09 1.05 -0.143 -0.134398174157303 -0.0547933420615929 0.9035 0.7547 1231981 TimTec1_002753 Cc1ccc(cc1)C(=O)Cc2nc3ncccc3[nH]c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N04 compound treatment 0.571 0.709 0.95 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.536 0.5657 1274147 TimTec1_002754 Sc1nc(CCN2C(=O)c3ccccc3C2=O)n[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N05 compound treatment 0.143 0.281 0.38 0.111 0.199 0.19 -0.25 -0.241398174157303 -0.0984166102893915 0.271 0.6257 3083260 TimTec1_002755 CC(=S)N1CCN(CC1)C(=S)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N06 compound treatment 0.571 0.709 0.95 0.5 0.588 0.57 0.286 0.294601825842697 0.120107424945189 0.9449 0.85 1517166 TimTec1_002756 Cc1ccccc1N2C(=O)c3ccccc3NC2(C)CC(=O)NCc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N07 compound treatment -0.25 -0.112 -0.15 -0.583 -0.495 -0.48 -0.091 -0.0823981741573033 -0.0335932490910739 -0.3829 -0.7604 1118059 TimTec1_002757 Nn1c(=O)c(Cc2ccco2)n[nH]c1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N08 compound treatment 0.25 0.388 0.52 1.1 1.19 1.1 0.222 0.230601825842697 0.0940150028276267 0.9872 0.8109 1361841 TimTec1_002758 CCOC(=O)C1=C(NC(=S)C(CC=C)(C#N)C1c2cccnc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N09 compound treatment 1.875 2.01 1.9 2.222 2.31 1.42 8.625 8.6336018258427 0.789848064835981 2.3737 0.949 3083263 TimTec1_002759 COC(=O)CNc1cc(C)c(cc1OC)C(O)(C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N10 compound treatment 1.556 1.69 1.79 1.75 1.84 1.31 0.143 0.151601825842697 0.0618071692762614 1.8274 0.8227 1187305 TimTec1_002760 CCCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N11 compound treatment 0.462 0.6 0.8 -0.143 -0.0552 -0.05 -0.25 -0.241398174157303 -0.0984166102893915 0.3752 0.4635 1455249 TimTec1_002761 CC(=O)Oc1ccc2occ(C(=O)c3ccc(F)cc3)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N12 compound treatment 1.625 1.76 1.82 1.571 1.66 1.26 4.75 4.7586018258427 0.71025355881716 2.1884 0.9416 1149353 TimTec1_002762 COc1ccc(cc1)C(C#N)N2N=C(C)CC2(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N13 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.071 0.0796018258426967 0.0324531943940044 0.2706 0.7459 1491757 TimTec1_002763 Clc1cccc(NC(=O)C(NC=O)c2ccccc2Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N14 compound treatment -0.143 -0.00531 -0.01 -0.111 -0.0232 -0.02 -0.222 -0.213398174157303 -0.0870011756129582 -0.0673 -0.7465 3209243 TimTec1_002764 OC(=O)[C@@H]1CCCN1Cc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N15 compound treatment 0.286 0.424 0.57 -0.222 -0.134 -0.13 0.143 0.151601825842697 0.0618071692762614 0.2877 0.4923 3083267 TimTec1_002765 OC(=O)CCc1nnc(S)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N16 compound treatment 0.143 0.281 0.38 -0.143 -0.0552 -0.05 -0.111 -0.102398174157303 -0.041747131002812 0.1617 0.4241 1446498 TimTec1_002766 O=C(NC1CCCCCCCCCCC1)c2nc[nH]n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N17 compound treatment 0.286 0.424 0.57 0.25 0.338 0.33 0.111 0.119601825842697 0.0487609582174805 0.544 0.8295 3209244 TimTec1_002767 COc1ccc(cc1)[C@H]2[C@@H](C#N)[C@H](C#N)N3CCCN23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N18 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 1.0 1.0086018258427 0.411201009194237 0.4333 0.7767 1206859 TimTec1_002768 Brc1cncc(c1)C(=O)Nc2ccc(cc2)C(=O)NC3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N19 compound treatment 0.143 0.281 0.38 0.067 0.155 0.15 -0.3 -0.291398174157303 -0.118801315068737 0.2346 0.557 1560261 TimTec1_002769 COc1ccc(cc1)C2NCCc3cc(OC)c(OC)cc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N20 compound treatment 0.111 0.249 0.33 0.214 0.302 0.29 0.333 0.341601825842697 0.139269047437773 0.4411 0.9505 3209245 TimTec1_002770 CN(C)c1nc(NCc2ccccc2)nc(Nc3ccc(OC(F)(F)F)cc3)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N21 compound treatment -0.111 0.0267 0.04 -0.067 0.0208 0.02 1.571 1.5796018258427 0.506509978853291 0.3247 0.6389 1425208 TimTec1_002771 CN(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N22 compound treatment 1.75 1.89 1.86 0.25 0.338 0.33 0.571 0.579601825842697 0.236300242187456 1.4 0.735 3209246 TimTec1_002772 Nn1c(CSCc2ccccc2)nnc1CSCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N23 mock treatment -0.333 -0.195 -0.26 -0.222 -0.134 -0.13 -0.111 -0.102398174157303 -0.041747131002812 -0.2498 -0.8481 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 N24 mock treatment 0.0 0.138 0.18 0.444 0.532 0.51 0.222 0.230601825842697 0.0940150028276267 0.4579 0.8251 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O01 compound treatment 1.125 1.26 1.59 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.9085 0.5704 3083272 TimTec1_002773 C(Nc1nonc1c2ncon2)n3nnc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O02 compound treatment 0.625 0.763 1.02 0.0 0.0878 0.09 0.5 0.508601825842697 0.207353961400786 0.7574 0.7256 3209247 TimTec1_002774 O=C(NC1CCCCC1)/C=C/c2cccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O03 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 1.5 1.5086018258427 0.496834224667043 0.5387 0.8769 3209248 TimTec1_002775 O=C(NCCc1ccccc1)c2c(/N=C/3\C(=O)Nc4ccccc34)sc5CCCCc25 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O04 compound treatment 0.556 0.694 0.93 0.2 0.288 0.28 0.417 0.425601825842697 0.173515351467073 0.7965 0.8097 1468374 TimTec1_002776 OC(c1cccs1)c2ccc3OCOc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O05 compound treatment 1.111 1.25 1.58 0.429 0.517 0.5 1.0 1.0086018258427 0.411201009194237 1.4414 0.8419 3209249 TimTec1_002777 Clc1ccc(Cl)c(c1)N2C(SCC2=O)/C=C/c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O06 compound treatment 0.889 1.03 1.37 2.091 2.18 1.39 1.273 1.2816018258427 0.462233574402887 1.8632 0.9274 1257164 TimTec1_002778 Cc1ccc(C)c(NCc2ccccc2CO)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O07 compound treatment 1.444 1.58 1.75 0.667 0.755 0.73 0.769 0.777601825842697 0.317023673113663 1.6126 0.8406 3083858 TimTec1_002779 Cc1nc2ccccc2nc1Sc3nnc(o3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O08 compound treatment 0.857 0.995 1.33 0.8 0.888 0.86 0.556 0.564601825842697 0.230184830753652 1.3969 0.8731 1918856 TimTec1_002780 Brc1ccc(/C=N/c2cccc3ccccc23)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O09 compound treatment 2.091 2.23 1.97 -0.538 -0.45 -0.44 0.1 0.108601825842697 0.0442763231660246 0.9092 0.4513 3209250 TimTec1_002781 COc1ccc(Br)cc1/C=C/2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O10 compound treatment 0.625 0.763 1.02 0.571 0.659 0.64 -0.455 -0.446398174157303 -0.181993899884707 0.8519 0.7003 3209251 TimTec1_002782 N#Cc1ccc(/C=N/c2cccc(C#N)c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O11 compound treatment -0.316 -0.178 -0.24 0.286 0.374 0.36 -0.115 -0.106398174157303 -0.0433779073851596 0.0463 0.1064 3083924 TimTec1_002783 CCN1C(=C)c2cc(C)cc(C)c2NC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O12 compound treatment -0.6 -0.462 -0.62 -0.5 -0.412 -0.4 -0.7 -0.691398174157303 -0.281878953303498 -0.75 -0.952 3209252 TimTec1_002784 COc1ccc2ccccc2c1/C=N/c3ccccc3C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O13 compound treatment 0.143 0.281 0.38 0.222 0.31 0.3 1.0 1.0086018258427 0.411201009194237 0.6272 0.9919 1178846 TimTec1_002785 C=CCSc1nc2ccccc2c(=O)n1c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O14 compound treatment 0.25 0.388 0.52 -0.021 0.0668 0.06 0.444 0.452601825842697 0.184523092047919 0.4431 0.8 3209253 TimTec1_002786 Cc1ccc(/C=N/c2ccc(\N=C\c3ccc(C)s3)cc2)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O15 compound treatment 0.571 0.709 0.95 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.5644 0.5924 1364793 TimTec1_002787 CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc2sc(C)c(C)c2C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O16 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 -0.375 -0.366398174157303 -0.149378372237754 0.2899 0.4897 3209254 TimTec1_002788 Cc1c(Cc2ccccc2)sc(/N=C/c3ccc(Cl)cc3)c1C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O17 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 0.111 0.119601825842697 0.0487609582174805 -0.0026 -0.0087 1685792 TimTec1_002789 COc1ccc2c(Cl)c(sc2c1)C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O18 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.429 0.437601825842697 0.178407680614116 0.2584 0.9567 1138448 TimTec1_002790 O=C(CSc1nc2CCCCc2cc1C#N)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O19 compound treatment -0.111 0.0267 0.04 -0.3 -0.212 -0.21 -0.1 -0.0913981741573034 -0.037262495951356 -0.1195 -0.5643 3083928 TimTec1_002791 CSc1ccc(/C=N/c2ccc(C)c(C)c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O20 compound treatment -0.125 0.0127 0.02 0.4 0.488 0.47 -0.111 -0.102398174157303 -0.041747131002812 0.2584 0.5446 1253093 TimTec1_002792 CCOc1cccc(=O)c2c(C)n(c(C)c12)c3ccc(OC)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O21 compound treatment 0.667 0.805 1.08 -0.2 -0.112 -0.11 -0.111 -0.102398174157303 -0.041747131002812 0.5342 0.4938 3083930 TimTec1_002793 Cc1ccc(/C=N/c2ccc3ccccc3c2)o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O22 compound treatment 3.0 3.14 2.17 6.625 6.71 1.82 0.75 0.758601825842697 0.309277485297512 2.4805 0.8713 3209255 TimTec1_002794 C/C(=N/Cc1nnc(C)s1)/c2cc3c(=O)n(C)c4ccccc4c3oc2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O23 mock treatment 0.077 0.215 0.29 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2168 0.7243 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 O24 mock treatment -0.25 -0.112 -0.15 0.647 0.735 0.71 -0.25 -0.241398174157303 -0.0984166102893915 0.2673 0.3643 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P01 compound treatment 2.222 2.36 2.0 0.333 0.421 0.41 2.222 2.2306018258427 0.577003432504146 1.7239 0.8122 3083932 TimTec1_002795 CC1=CC(=O)N(C1=O)c2c(C)n(C)n(c3ccccc3)c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P02 compound treatment -0.375 -0.237 -0.32 0.143 0.231 0.22 -0.25 -0.241398174157303 -0.0984166102893915 -0.1109 -0.2771 3209256 TimTec1_002796 CNC(=O)C1=CC(C)(C)NC1(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P03 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.143 0.151601825842697 0.0618071692762614 0.129 0.66 1174268 TimTec1_002797 Clc1ccc(cc1)C(=O)C(=C2NCCN2)n3ccnc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P04 compound treatment 0.0 0.138 0.18 0.167 0.255 0.25 -0.143 -0.134398174157303 -0.0547933420615929 0.2171 0.6943 1414675 TimTec1_002798 O=C(N1CCOCC1)c2ccc(s2)C(=O)N3CCOCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P05 compound treatment 6.833 6.97 2.54 5.5 5.59 1.76 1.143 1.1516018258427 0.439421637483915 2.74 0.8766 1495833 TimTec1_002799 COc1ccc(cc1OC)C2=NCC(C)(C)CO2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P06 compound treatment 5.5 5.64 2.46 5.0 5.09 1.73 3.286 3.2946018258427 0.649937019914007 2.7932 0.9084 1678629 TimTec1_002800 COc1ccccc1C(=O)Nc2ccc(cc2)c3cn4ccccc4n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P07 compound treatment 0.058 0.196 0.26 0.7 0.788 0.76 0.545 0.553601825842697 0.225700195702196 0.7218 0.8619 3209373 TimTec1_002801 CCn1c(=O)c(C/2=NNC(=O)\C2=C/Nc3nccs3)c(O)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P08 compound treatment 1.375 1.51 1.72 2.786 2.87 1.51 0.875 0.883601825842697 0.360239247245874 2.0729 0.8948 1514165 TimTec1_002802 COc1ccc(cc1)C(C#N)N2CCC(=N2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P09 compound treatment 7.077 7.21 2.56 -0.333 -0.245 -0.24 -0.857 -0.848398174157303 -0.345886926310642 1.1394 0.4398 1619442 TimTec1_002803 Nc1cccc(c1)C(=O)OC2CSC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P10 compound treatment -0.118 0.0197 0.03 0.6 0.688 0.67 3.2 3.2086018258427 0.645267867210868 0.7723 0.8324 3209374 TimTec1_002804 Cc1ccc(OCCSc2ncnc3ccccc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P11 compound treatment -0.669 -0.531 -0.71 10.333 10.4 1.94 -0.375 -0.366398174157303 -0.149378372237754 0.6228 0.3009 1011278 TimTec1_002805 OC(=O)CNC(=O)c1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P12 compound treatment 30.286 30.4 2.97 -1.359 -1.27 -1.23 17.364 17.3726018258427 0.859007606398802 1.4977 0.4506 1159913 TimTec1_002806 NC(=O)Cc1nc(cs1)c2ccc(Br)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P13 compound treatment -0.25 -0.112 -0.15 0.111 0.199 0.19 0.111 0.119601825842697 0.0487609582174805 0.0526 0.2114 1445633 TimTec1_002807 CCC(=O)c1cc2OCCOc2cc1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P14 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3503 0.6671 1468490 TimTec1_002808 Clc1ccccc1CS(=O)(=O)NCC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P15 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.4202 0.7534 1633493 TimTec1_002809 NC(=O)CSc1nc2ccccc2c(=O)n1Cc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P16 compound treatment 0.9 1.04 1.39 1.25 1.34 1.16 1.0 1.0086018258427 0.411201009194237 1.7064 0.921 1674139 TimTec1_002810 CCOC(=O)C1CCN(CC1)C(=O)c2ccccc2NC(=O)c3cccc(F)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P17 compound treatment 0.25 0.388 0.52 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.2944 0.568 1703140 TimTec1_002811 OC(=O)CC1(O)N(Cc2ccccc2)C(=O)c3ccccc31 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P18 compound treatment 0.222 0.36 0.48 -0.1 -0.0122 -0.01 0.1 0.108601825842697 0.0442763231660246 0.2964 0.6136 3084009 TimTec1_002812 COC(=O)C1=CN(CC2CCCO2)C=C(C1c3ccccc3)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P19 compound treatment 2.556 2.69 2.08 1.6 1.69 1.27 0.667 0.675601825842697 0.275438875363799 2.0943 0.8535 1281947 TimTec1_002813 CC1(C)CC(=C(C(C(C#N)C(=S)N)c2ccc(Cl)cc2)C(=O)C1)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P20 compound treatment 0.286 0.424 0.57 0.222 0.31 0.3 0.125 0.133601825842697 0.0544686755556971 0.5316 0.8265 3084012 TimTec1_002814 O=C(C1CCCC1)N2CCc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P21 compound treatment 0.385 0.523 0.7 -0.167 -0.0792 -0.08 0.0 0.00860182584269665 0.00350691360733426 0.3612 0.5138 1667550 TimTec1_002815 Clc1ccccc1C(=O)N2CC(CC2=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P22 compound treatment 2.429 2.57 2.05 4.714 4.8 1.71 8.286 8.2946018258427 0.785157225460119 2.6266 0.943 3209375 TimTec1_002816 CC(=O)NC(N1CCCCC1c2cccnc2)(C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P23 mock treatment -0.625 -0.487 -0.65 0.067 0.155 0.15 0.375 0.383601825842697 0.156392199452423 -0.1992 -0.2902 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2070 P24 mock treatment -0.391 -0.253 -0.34 -0.286 -0.198 -0.19 -0.308 -0.299398174157303 -0.122062867833432 -0.3768 -0.9237 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A01 compound treatment 0.2 0.338 0.45 3.154 3.24 1.56 2.295 2.3036018258427 0.58333368744348 1.5008 0.8676 1179025 TimTec1_005281 Cc1c(OCC(=O)O)ccc2c(cc(=O)oc12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A02 compound treatment 0.143 0.281 0.38 0.214 0.302 0.29 0.0 0.00860182584269665 0.00350691360733426 0.3874 0.8145 3212329 TimTec1_005282 C(=N/c1nccs1)\c2cccnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A03 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.083 0.0916018258426967 0.0373455235410472 0.2873 0.7432 1341807 TimTec1_005283 CCc1cc2c(=O)c(c3nc4ccccc4s3)c(C)oc2c(CN(C)C)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A04 compound treatment -0.143 -0.00531 -0.01 0.875 0.963 0.93 0.286 0.294601825842697 0.120107424945189 0.6035 0.642 3086205 TimTec1_005284 Cc1cc(C)c(C#N)c(SCC(=O)c2ccccc2)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A05 compound treatment -0.25 -0.112 -0.15 -0.4 -0.312 -0.3 0.0 0.00860182584269665 0.00350691360733426 -0.2592 -0.7679 1015158 TimTec1_005285 COC(=O)c1ccc(NN)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A06 compound treatment 0.0 0.138 0.18 -0.034 0.0538 0.05 0.5 0.508601825842697 0.207353961400786 0.2561 0.9077 1579854 TimTec1_005286 Nc1nc(cs1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A07 compound treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 -0.1 -0.0913981741573034 -0.037262495951356 -0.0339 -0.1216 3086207 TimTec1_005287 CC(C)c1cc(I)c(C)cc1OC(=O)NC(=O)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A08 compound treatment -0.1 0.0377 0.05 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.0439 -0.3149 1603281 TimTec1_005288 O=C(NCc1ccccc1)C2CCCN2C(=O)OCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A09 compound treatment 0.857 0.995 1.33 2.333 2.42 1.44 0.7 0.708601825842697 0.288892780518166 1.7659 0.8913 1494738 TimTec1_005289 O=C(Cn1c(=S)[nH]c2ccccc12)c3ccc(cc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A10 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.4174 0.603 1405927 TimTec1_005290 Cc1cc(C)c(c(C)c1)S(=O)(=O)NCC2(OC3C=C2)C4C3C(=O)N(C4=O)c5ccc(Cl)cc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A11 compound treatment 1.429 1.57 1.74 1.5 1.59 1.24 0.571 0.579601825842697 0.236300242187456 1.8574 0.864 1153776 TimTec1_005291 Cc1c(CCC(=O)NN)c(C)n2c3ccccc3nc2c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A12 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.1054 0.9492 3086211 TimTec1_005292 COc1cc(/C=N/Cc2ccco2)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A13 compound treatment 0.053 0.191 0.25 -0.333 -0.245 -0.24 2.286 2.2946018258427 0.582566840431449 0.3465 0.5104 1733511 TimTec1_005293 CC1(C)CC(CCO1)C(=O)COc2ccc3ccc(=O)oc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A14 compound treatment -0.143 -0.00531 -0.01 -0.154 -0.0662 -0.06 0.087 0.0956018258426967 0.0389762999233948 -0.0186 -0.2467 1139337 TimTec1_005294 C(Oc1ccccc1OCc2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A15 compound treatment -0.286 -0.148 -0.2 2.444 2.53 1.46 1.125 1.1336018258427 0.43606180569142 0.9802 0.6379 3212403 TimTec1_005295 O=C(NC(SC1=NCCS1)C(=O)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A16 compound treatment 0.286 0.424 0.57 -0.125 -0.0372 -0.04 -0.143 -0.134398174157303 -0.0547933420615929 0.2746 0.4816 3086214 TimTec1_005296 CC(C)(CCN1CCOCC1)NC(=O)C=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A17 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.375 -0.366398174157303 -0.149378372237754 -0.0273 -0.1583 1301247 TimTec1_005297 COc1cc2c(C(=O)O)c(C)oc2cc1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A18 compound treatment -0.125 0.0127 0.02 0.455 0.543 0.53 0.5 0.508601825842697 0.207353961400786 0.433 0.7659 1734603 TimTec1_005298 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C2c3ccoc3)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A19 compound treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.0567 0.5365 3212404 TimTec1_005299 CN1CCc2[nH]c(=S)c(C#N)c(c3ccccc3)c2C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A20 compound treatment -0.1 0.0377 0.05 -0.067 0.0208 0.02 22.5 22.5086018258427 0.879606070049329 0.5486 0.6225 3086280 TimTec1_005300 COC(=O)/C=C\1/Nc2ccccc2SC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A21 compound treatment 0.143 0.281 0.38 1.2 1.29 1.14 1.444 1.4526018258427 0.488843186618598 1.156 0.8931 3212405 TimTec1_005301 Cc1cccc(NCN2C(=O)S/C(=C\c3cccc(F)c3)/C2=O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A22 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 -0.069 -0.0603981741573034 -0.0246239789881621 0.3341 0.6355 1421857 TimTec1_005302 COc1ccc(cc1OC)C(=O)Nc2nnc(o2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A23 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.0273 0.2657 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 A24 mock treatment -0.375 -0.237 -0.32 -0.222 -0.134 -0.13 4.714 4.7226018258427 0.70909579004746 0.1512 0.192 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B01 compound treatment 0.556 0.694 0.93 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.5166 0.5567 3212406 TimTec1_005303 CC(C)P(C(C)C)c1ccc(C#N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B02 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.3 -0.291398174157303 -0.118801315068737 0.0247 0.1123 3212407 TimTec1_005304 CC(C)COc1ccc(/C=C\2/S\C(=N/c3ccccc3)\N(N(C)C)C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B03 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.286 0.294601825842697 0.120107424945189 0.1548 0.6952 1371685 TimTec1_005305 O=C(NCc1cccnc1)c2cc3ccccc3oc2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B04 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 3086285 TimTec1_005306 COc1cc(OC)c(/C=N/c2ccccc2)cc1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B05 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.047 0.5506 1138064 TimTec1_005307 OP(=O)(CCN1CCCC1=O)CN2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B06 compound treatment 0.429 0.567 0.76 0.0 0.0878 0.09 0.714 0.722601825842697 0.294600497856383 0.6565 0.8034 1556230 TimTec1_005308 COc1ccc2CCC(C(=O)c2c1)C3(O)C(=O)Nc4ccccc43 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B07 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.128 0.6145 3086287 TimTec1_005309 CCC(NC(=O)Oc1ccc2ccccc2c1)(C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B08 compound treatment 0.571 0.709 0.95 1.857 1.94 1.34 0.25 0.258601825842697 0.10543043750406 1.3812 0.8401 1141795 TimTec1_005310 CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc4ccccc4C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B09 compound treatment -0.333 -0.195 -0.26 -0.222 -0.134 -0.13 0.125 0.133601825842697 0.0544686755556971 -0.1943 -0.6549 3086290 TimTec1_005311 Cc1ccc2cccc(SCc3ccc(Br)cc3)c2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B10 compound treatment 1.125 1.26 1.59 0.25 0.338 0.33 0.083 0.0916018258426967 0.0373455235410472 1.1299 0.6948 1716446 TimTec1_005312 Clc1cc(NC2CCCCC2)c3C(=O)c4ccccc4-c5onc1c53 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B11 compound treatment 1.375 1.51 1.72 0.0 0.0878 0.09 0.571 0.579601825842697 0.236300242187456 1.1759 0.6783 3212408 TimTec1_005313 COc1cc(ccc1O)c2nc3ccccn3c2/N=C/c4cccc(Cl)c4Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B12 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 2.0 2.0086018258427 0.556067194301071 0.503 0.7637 1140826 TimTec1_005314 OC1(CCN([C@@H]2CCCC[C@@H]21)C(=O)c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B13 compound treatment 0.625 0.763 1.02 -0.222 -0.134 -0.13 -0.108 -0.0993981741573033 -0.0405240487160513 0.4902 0.4766 1456412 TimTec1_005315 CN(CP(=O)(O)CCc1ccccc1)C=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B14 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.222 0.230601825842697 0.0940150028276267 0.1476 0.71 1674110 TimTec1_005316 Cc1ccc(C)c(NC(=O)C2CC(O)CN2C(=O)OC(C)(C)C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B15 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.2162 0.9462 3212409 TimTec1_005317 CCN(CC)S(=O)(=O)c1ncn[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B16 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.2 0.208601825842697 0.0850457327247149 0.2045 0.93 3212410 TimTec1_005318 Oc1ccccc1/C=C\2/S\C(=N/c3ccccc3)\N(Cc4ccccc4)C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B17 compound treatment 0.125 0.263 0.35 0.5 0.588 0.57 -0.111 -0.102398174157303 -0.041747131002812 0.5073 0.757 1238350 TimTec1_005319 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Oc2cccc(c2)c3cnc4ccccc4n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B18 compound treatment 0.286 0.424 0.57 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.5179 0.7918 1373281 TimTec1_005320 OC(C#CC(O)(c1ccccc1)c2ccccc2)c3ccc(F)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B19 compound treatment 0.125 0.263 0.35 -0.1 -0.0122 -0.01 0.5 0.508601825842697 0.207353961400786 0.3157 0.7737 1306989 TimTec1_005321 COc1ccc2N(Cn3nc(c4ccccc4)n(c5ccccc5)c3=S)CCCc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B20 compound treatment 0.875 1.01 1.35 0.889 0.977 0.95 1.5 1.5086018258427 0.496834224667043 1.6145 0.9362 1546728 TimTec1_005322 O=C(c1ccccc1)c2nc3ccccc3[nH]c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B21 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.3019 0.841 3086367 TimTec1_005323 COC(=O)C1=C(C)N(/C(=C/c2cccc3ccccc23)/C1=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B22 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 3086369 TimTec1_005324 O=C(/C=C/c1ccco1)C2CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B23 mock treatment -0.444 -0.306 -0.41 -0.143 -0.0552 -0.05 -0.333 -0.324398174157303 -0.132255220223104 -0.3436 -0.7924 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 B24 mock treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C01 compound treatment 0.429 0.567 0.76 -0.1 -0.0122 -0.01 0.111 0.119601825842697 0.0487609582174805 0.4587 0.6042 1366978 TimTec1_005325 Cc1cc(=O)oc2cc(OC(=O)C3CCCN3C(=O)OC(C)(C)C)c(Cl)cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C02 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 -0.1 -0.0913981741573034 -0.037262495951356 -0.0464 -0.8872 3086371 TimTec1_005326 NC1=C(C#N)C(c2ccccc2)c3ccc(N)cc3O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C03 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.2972 0.7648 1640630 TimTec1_005327 CCN(CC)Cc1c(O)ccc2cc(c3nc4ccccc4[nH]3)c(=O)oc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C04 compound treatment -0.143 -0.00531 -0.01 -0.091 -0.00317 0.0 -0.143 -0.134398174157303 -0.0547933420615929 -0.0375 -0.6778 1378375 TimTec1_005328 O=C(Oc1ccccc1OC(=O)C2C3CCCCC23)C4C5CCCCC45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C05 compound treatment 0.429 0.567 0.76 0.444 0.532 0.51 1.625 1.6336018258427 0.513550442571641 1.0312 0.9819 1495247 TimTec1_005329 Brc1ccc(OCC(=O)Nc2ccccc2N3C(=O)c4ccccc4C3=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C06 compound treatment 0.25 0.388 0.52 0.444 0.532 0.51 0.286 0.294601825842697 0.120107424945189 0.6659 0.8993 3212411 TimTec1_005330 C(=N/c1ccc2[nH]c(nc2c1)c3ccccc3)\c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C07 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.375 0.383601825842697 0.156392199452423 0.2457 0.9594 3212412 TimTec1_005331 CCOC(=O)NC1(N/C(=N/c2ccccc2)/N3CCOCC3)Oc4ccccc4O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C08 compound treatment 0.25 0.388 0.52 0.889 0.977 0.95 -0.111 -0.102398174157303 -0.041747131002812 0.8212 0.7608 1281134 TimTec1_005332 COc1ccccc1NC(=O)C2CC2(c3ccc(C)cc3)c4ccc(C)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C09 compound treatment 5.222 5.36 2.43 1.667 1.75 1.29 1.857 1.8656018258427 0.541042896575878 2.4625 0.8772 1467004 TimTec1_005333 Cc1cc(C)c(C(=O)Cn2c(=S)[nH]c3ccccc23)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C10 compound treatment 1.111 1.25 1.58 3.625 3.71 1.62 1.5 1.5086018258427 0.496834224667043 2.1362 0.9212 3086377 TimTec1_005334 COc1ccc(/C=N/CCN2Cc3ccccc3C2=O)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C11 compound treatment -0.75 -0.612 -0.82 -0.125 -0.0372 -0.04 0.143 0.151601825842697 0.0618071692762614 -0.4577 -0.557 1653534 TimTec1_005335 CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C12 compound treatment -0.3 -0.162 -0.22 -0.167 -0.0792 -0.08 -0.1 -0.0913981741573034 -0.037262495951356 -0.191 -0.8195 3086379 TimTec1_005336 Cc1cc(=O)oc2cc(OC(=O)/C=C/c3ccccc3)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C13 compound treatment 0.0 0.138 0.18 0.2 0.288 0.28 0.0 0.00860182584269665 0.00350691360733426 0.2692 0.806 3212413 TimTec1_005337 CC(C)NC(=O)n1cc(F)c(=O)[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C14 compound treatment 0.143 0.281 0.38 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 0.128 0.3147 3086381 TimTec1_005338 CC(C)COc1ccccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C15 compound treatment 0.857 0.995 1.33 -0.125 -0.0372 -0.04 -0.065 -0.0563981741573034 -0.0229932026058144 0.7336 0.5515 1498433 TimTec1_005339 O=C(NC(OCc1ccccc1)C(=O)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C16 compound treatment 0.143 0.281 0.38 0.1 0.188 0.18 -0.1 -0.0913981741573034 -0.037262495951356 0.3001 0.7169 3212414 TimTec1_005340 CN(C(=O)C)c1ccc(/N=C\2/C(=O)Nc3ccc(C)c(Br)c23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C17 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.75 0.758601825842697 0.309277485297512 0.4443 0.9001 3086384 TimTec1_005341 C1Cc2c(C1)c3ccccc3n2c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C18 compound treatment 1.778 1.92 1.87 1.6 1.69 1.27 0.875 0.883601825842697 0.360239247245874 2.0224 0.8829 1222403 TimTec1_005342 Nc1c(sc2snc(SCC(=O)c3ccccc3)c12)C(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C19 compound treatment -0.1 0.0377 0.05 0.385 0.473 0.46 0.333 0.341601825842697 0.139269047437773 0.3738 0.7769 3086386 TimTec1_005343 CC(C)(C)NC(=O)CSc1nc(N)c(C#N)cc1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C20 compound treatment 0.125 0.263 0.35 2.1 2.19 1.39 0.125 0.133601825842697 0.0544686755556971 1.0392 0.7222 1290278 TimTec1_005344 COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)(NC(=O)C)c3nn[nH]n3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C21 compound treatment 2.286 2.42 2.02 0.5 0.588 0.57 0.25 0.258601825842697 0.10543043750406 1.5543 0.7405 3086388 TimTec1_005345 COc1ccc(cc1)c2nc3cc(/N=C/c4cccc(OC)c4O)ccc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C22 compound treatment -0.222 -0.0843 -0.11 -0.5 -0.412 -0.4 -0.375 -0.366398174157303 -0.149378372237754 -0.3817 -0.866 3212415 TimTec1_005346 COc1ccc(O)c(/C=N/c2cc(ccc2Oc3ccccc3)C(F)(F)F)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C23 mock treatment -0.545 -0.407 -0.54 1.0 1.09 1.05 -0.5 -0.491398174157303 -0.200340134186117 0.1781 0.1481 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 C24 mock treatment -0.538 -0.4 -0.54 -0.111 -0.0232 -0.02 -0.263 -0.254398174157303 -0.103716633532021 -0.3818 -0.6998 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D01 compound treatment 0.25 0.388 0.52 0.083 0.171 0.17 0.0 0.00860182584269665 0.00350691360733426 0.3967 0.7293 1377147 TimTec1_005347 CCC1=NN(C(=O)c2ccccc2F)C(O)(C1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D02 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.1103 0.5078 1581632 TimTec1_005348 OC(=O)CCC(=O)N(Cc1ccco1)C2CC(=O)N(C2=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D03 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.4042 0.7033 1159067 TimTec1_005349 CC12C3CC(C=C3)C2C(=O)N(C1=O)c4cccc(c4)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D04 compound treatment 3.25 3.39 2.21 4.889 4.98 1.72 8.5 8.5086018258427 0.788150483478695 2.7261 0.9364 3086466 TimTec1_005350 OCCn/1c(cs\c1=N/c2ccccc2)c3ccc(cc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D05 compound treatment 1.333 1.47 1.7 0.421 0.509 0.49 0.909 0.917601825842697 0.374100846495829 1.4799 0.8196 1557266 TimTec1_005351 Clc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D06 compound treatment 0.667 0.805 1.08 1.917 2.0 1.35 1.091 1.0996018258427 0.429570645988701 1.6507 0.9265 3212725 TimTec1_005352 OC(=O)c1ccc(cc1)N2C(=O)CC(SC(=N)N3N=C(CC3c4ccccc4)c5ccccc5)C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D07 compound treatment 0.556 0.694 0.93 4.273 4.36 1.68 0.222 0.230601825842697 0.0940150028276267 1.5586 0.8119 3086469 TimTec1_005353 O=C(CSc1ncn[nH]1)OCN2C(=O)c3ccccc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D08 compound treatment 0.143 0.281 0.38 0.7 0.788 0.76 0.045 0.0536018258426966 0.0218531479087449 0.6697 0.7875 3086470 TimTec1_005354 CCN(CC)c1ccc(/C=C\2/S/C(=N\c3cccc(C)c3)/NC2=O)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D09 compound treatment 4.0 4.14 2.31 -0.3 -0.212 -0.21 0.1 0.108601825842697 0.0442763231660246 1.2419 0.5349 1301370 TimTec1_005355 Cc1cc(C)cc(c1)N2C(Nc3ccccc3C2=O)c4ccc(Cl)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D10 compound treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 0.091 0.0996018258426967 0.0406070763057424 0.0245 0.1944 3086472 TimTec1_005356 N/C(=C\C(=O)c1c(O)c(F)c(F)c(F)c1F)/C(=O)[O-] 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D11 compound treatment 6.0 6.14 2.49 3.583 3.67 1.61 3.091 3.0996018258427 0.639102460461183 2.7395 0.9021 1471806 TimTec1_005357 Fc1ccc(cc1)N2C(Nc3ccccc3C2=O)c4ccccc4Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D12 compound treatment 15.889 16.0 2.81 2.625 2.71 1.49 1.2 1.2086018258427 0.449727774190082 2.7448 0.8535 3212726 TimTec1_005358 CCCC1=C(C(C(=C(N)O1)C#N)c2ccccc2OC)C(=O)OCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D13 compound treatment 0.75 0.888 1.19 1.4 1.49 1.21 0.455 0.463601825842697 0.189007727099375 1.4928 0.8754 3086475 TimTec1_005359 Fc1ccc(/C=C/2\CN(Cc3ccccc3)C/C(=C/c4ccc(F)cc4)/C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D14 compound treatment -0.25 -0.112 -0.15 -0.3 -0.212 -0.21 -0.1 -0.0913981741573034 -0.037262495951356 -0.2268 -0.8819 3212727 TimTec1_005360 CN1C(=O)/C(=C\C=C\c2ccccc2Cl)/SC1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D15 compound treatment 0.5 0.638 0.85 0.125 0.213 0.21 0.083 0.0916018258426967 0.0373455235410472 0.6327 0.7208 1327468 TimTec1_005361 NC1=C(C#N)C(C2=C(CCCC2=O)N1c3sc4CCCCCc4c3C#N)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D16 compound treatment 0.0 0.138 0.18 -0.444 -0.356 -0.34 0.0 0.00860182584269665 0.00350691360733426 -0.0908 -0.2323 1533582 TimTec1_005362 CCCn1c2ccccc2c3nnc(SCN4C(=O)c5ccccc5C4=O)nc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D17 compound treatment 1.3 1.44 1.68 2.5 2.59 1.47 2.7 2.7086018258427 0.614371425156746 2.1738 0.9386 1465950 TimTec1_005363 CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc4ccc(cc4)S(=O)(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D18 compound treatment 1.875 2.01 1.9 2.1 2.19 1.39 0.625 0.633601825842697 0.258315723349149 2.0525 0.865 1384915 TimTec1_005364 Clc1cccc(NC(=O)COC(=O)c2ccc(cc2)N3C(=O)CCC3=O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D19 compound treatment 1.375 1.51 1.72 2.455 2.54 1.46 2.444 2.4526018258427 0.595507660110738 2.1782 0.9344 1450022 TimTec1_005365 COc1ccc2N(Cn3nc(COc4ccccc4)n(C)c3=S)CCCc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D20 compound treatment -0.143 -0.00531 -0.01 1.222 1.31 1.15 0.143 0.151601825842697 0.0618071692762614 0.6936 0.604 1291038 TimTec1_005366 CCC(O)C#CCN1CCN(C)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D21 compound treatment 0.417 0.555 0.74 -0.018 0.0698 0.07 -0.044 -0.0353981741573033 -0.0144316265984895 0.4588 0.6161 1912707 TimTec1_005367 CC(C)(O)C(=O)/C=C/c1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D22 compound treatment 7.857 7.99 2.6 5.429 5.52 1.76 4.667 4.6756018258427 0.707565215970072 2.9225 0.9093 1025952 TimTec1_005368 Cc1cc(Cc2ccc(N)c(C)c2)ccc1N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D23 mock treatment -0.267 -0.129 -0.17 -0.056 0.0318 0.03 -0.5 -0.491398174157303 -0.200340134186117 -0.1977 -0.742 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 D24 mock treatment -0.667 -0.529 -0.71 -0.273 -0.185 -0.18 -0.125 -0.116398174157303 -0.0474548483410286 -0.5394 -0.7375 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E01 compound treatment 0.136 0.274 0.37 -0.044 0.0438 0.04 -0.317 -0.308398174157303 -0.125732114693714 0.1631 0.4192 2102259 TimTec1_005369 CC(C)CC(NCc1c(O)ccc2c(C)cc(=O)oc12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E02 compound treatment 0.857 0.995 1.33 2.667 2.75 1.5 0.619 0.627601825842697 0.255869558775627 1.7795 0.8817 3086481 TimTec1_005370 O=C1NC(=O)/C(=C\c2ccccc2)/N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E03 compound treatment -0.125 0.0127 0.02 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 0.01 0.5712 1012035 TimTec1_005371 CN1CCC(O)(C(C1)C(=O)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E04 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.286 0.294601825842697 0.120107424945189 0.1548 0.6952 3212728 TimTec1_005372 CCc1ccc(cc1)C2C(=C(N)OC3=C2C(=O)CCC3)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E05 compound treatment 89.125 89.3 3.16 -0.1 -0.0122 -0.01 0.333 0.341601825842697 0.139269047437773 1.8992 0.6 1629849 TimTec1_005373 CC(C)CN(CC(C)C)C(=O)CCN1C(=O)c2ccccc2C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E06 compound treatment -0.125 0.0127 0.02 -0.167 -0.0792 -0.08 0.143 0.151601825842697 0.0618071692762614 0.0012 0.0122 3212729 TimTec1_005374 CSc1nc2sc3COC(C)(C)Cc3c2c(=O)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E07 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.0348 0.3615 3212730 TimTec1_005375 CC(C)c1ccc(C)cc1OC(=O)NC2(Oc3ccc(Cl)cc3O2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E08 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 -0.222 -0.213398174157303 -0.0870011756129582 0.1317 0.3623 1308284 TimTec1_005376 Cc1ccc(cc1)N2CC(=O)SC32CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E09 compound treatment 0.143 0.281 0.38 -0.111 -0.0232 -0.02 -0.25 -0.241398174157303 -0.0984166102893915 0.1469 0.378 3085473 TimTec1_005377 COc1ccc(cc1)C2=CN3C(=O)CSC3=NN2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E10 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 -0.143 -0.134398174157303 -0.0547933420615929 0.2037 0.6912 1639246 TimTec1_005378 CCOC(=O)c1c(CN2CCOCC2)oc3ccc(OC)cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E11 compound treatment 1.0 1.14 1.52 1.0 1.09 1.05 0.143 0.151601825842697 0.0618071692762614 1.5219 0.8222 3085475 TimTec1_005379 CC(=C)Cn1c(S)nc2ccccc2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E12 compound treatment -0.125 0.0127 0.02 -0.143 -0.0552 -0.05 0.286 0.294601825842697 0.120107424945189 0.0483 0.3644 3212731 TimTec1_005380 Cc1ccc(/C=C/2\OC(=O)C=C2)o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E13 compound treatment -0.089 0.0487 0.07 -0.2 -0.112 -0.11 -0.235 -0.226398174157303 -0.092301198855588 -0.0784 -0.5005 1303286 TimTec1_005381 CCc1cc2c(=O)c(coc2cc1O)c3nc(C)cs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E14 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.167 0.175601825842697 0.0715918275703471 0.0863 0.7751 3085477 TimTec1_005382 O=C(CSc1nc(ccc1C#N)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E15 compound treatment 0.429 0.567 0.76 0.6 0.688 0.67 0.556 0.564601825842697 0.230184830753652 0.9548 0.9228 3212732 TimTec1_005383 COc1ccccc1N2CCN(CC2)/N=C/c3sccc3C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E16 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1527733 TimTec1_005384 Nc1nonc1C(=O)NCc2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E17 compound treatment 0.5 0.638 0.85 -0.222 -0.134 -0.13 0.75 0.758601825842697 0.309277485297512 0.5957 0.6503 3212733 TimTec1_005385 O=C1N([C@H]2CC(=O)[C@@H]3OCC2O3)S(=O)(=O)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E18 compound treatment 0.111 0.249 0.33 0.364 0.452 0.44 0.625 0.633601825842697 0.258315723349149 0.5937 0.9778 1204206 TimTec1_005386 CC(C)(C)NC(=O)CSc1nsc(SCC(=O)NC(C)(C)C)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E19 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 0.0333 0.1477 3212734 TimTec1_005387 NC1=C(C#N)C(C(=c2s/c(=C\c3ccco3)/c(=O)n12)C#N)c4ccco4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E20 compound treatment 0.111 0.249 0.33 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 0.1549 0.4612 1594563 TimTec1_005388 OC(=O)CCC(=O)Nc1ccccc1C#Cc2ccc(Br)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E21 compound treatment 1.143 1.28 1.6 1.875 1.96 1.34 0.25 0.258601825842697 0.10543043750406 1.7619 0.8414 3212735 TimTec1_005389 COc1cccc(/C=N/c2ccc(cc2)c3nc4ccc(C)cc4o3)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E22 compound treatment 1.167 1.3 1.61 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.9835 0.6082 3085483 TimTec1_005390 C/C=C/c1c(C)nc2sc(C#N)c(N)c2c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E23 mock treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 -0.0558 -0.3613 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 E24 mock treatment 0.143 0.281 0.38 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.4075 0.8186 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F01 compound treatment 0.571 0.709 0.95 1.8 1.89 1.33 -0.273 -0.264398174157303 -0.10779357448789 1.25 0.7656 1199396 TimTec1_005391 O=C(NCc1cccs1)c2cccc(c2)S(=O)(=O)N3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F02 compound treatment -0.125 0.0127 0.02 0.2 0.288 0.28 -0.3 -0.291398174157303 -0.118801315068737 0.1021 0.3365 1438185 TimTec1_005392 N#Cc1ccc(cc1C#N)n2c(nnc2c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F03 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.4042 0.7033 1602974 TimTec1_005393 Cc1cc(C)c2oc(nc2c1)c3ccc(N)cc3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F04 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.195 0.5208 1565318 TimTec1_005394 COC(=O)C(C(Nc1ccccc1)c2ccccc2)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F05 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 1.375 1.3836018258427 0.478526655735825 0.542 0.8827 3085487 TimTec1_005395 COC(=O)CSc1nc(C)nc2c3ccccc3oc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F06 compound treatment 0.25 0.388 0.52 0.111 0.199 0.19 0.75 0.758601825842697 0.309277485297512 0.5889 0.9297 3212736 TimTec1_005396 CN(C)c1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F07 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 -0.333 -0.324398174157303 -0.132255220223104 0.2997 0.5099 3085489 TimTec1_005397 CN(C)C(=O)/C(=C/c1ccc(F)cc1)/NC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F08 compound treatment 0.429 0.567 0.76 0.1 0.188 0.18 -0.25 -0.241398174157303 -0.0984166102893915 0.4855 0.6183 3212737 TimTec1_005398 N#Cc1c(NCSCc2ccccc2)sc3CCCCCc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F09 compound treatment 0.636 0.774 1.03 0.111 0.199 0.19 0.111 0.119601825842697 0.0487609582174805 0.7364 0.6993 1212031 TimTec1_005399 CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(c1)C(=O)Nc2ccc(Oc3ccccc3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F10 compound treatment -0.429 -0.291 -0.39 -0.125 -0.0372 -0.04 -0.286 -0.277398174157303 -0.11309359773052 -0.3109 -0.7637 1476455 TimTec1_005400 CC(CS(=O)(=O)c1ccccc1)N2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F11 compound treatment -0.07 0.0677 0.09 0.25 0.338 0.33 0.286 0.294601825842697 0.120107424945189 0.3104 0.8623 1295263 TimTec1_005401 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)c3nc4ccccc4o3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F12 compound treatment 1.333 1.47 1.7 0.429 0.517 0.5 1.875 1.8836018258427 0.543007992127937 1.5819 0.855 1158028 TimTec1_005402 C(Sc1nnc2c3ccccc3n(Cc4ccccc4)c2n1)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F13 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.273 -0.264398174157303 -0.10779357448789 -0.0033 -0.0241 3086060 TimTec1_005403 CCC(NC(=O)OC1CCCCC1C)(C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F14 compound treatment -0.143 -0.00531 -0.01 1.8 1.89 1.33 -0.167 -0.158398174157303 -0.0645780003556786 0.7239 0.5455 3212738 TimTec1_005404 CN1C(=O)S/C(=C/c2cc(C)n(c2C)c3ccccc3)/C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F15 compound treatment 0.143 0.281 0.38 -0.25 -0.162 -0.16 1.333 1.3416018258427 0.471975266675781 0.3985 0.6395 1322720 TimTec1_005405 CCOC(=O)c1c(CSc2ccccc2)oc3ccc(O)c(CN(C)C)c13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F16 compound treatment -0.125 0.0127 0.02 0.35 0.438 0.42 -0.182 -0.173398174157303 -0.0706934117894821 0.2137 0.4969 1183235 TimTec1_005406 Cc1ccc2nc(NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4)sc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F17 compound treatment 0.167 0.305 0.41 -0.111 -0.0232 -0.02 -0.308 -0.299398174157303 -0.122062867833432 0.1517 0.3563 1662436 TimTec1_005407 Nc1nonc1n2nnc(C(=O)N3CCCC3)c2c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F18 compound treatment 0.429 0.567 0.76 0.125 0.213 0.21 0.286 0.294601825842697 0.120107424945189 0.6257 0.7878 1606341 TimTec1_005408 COC(=O)C1=C(c2ccccc2)S(=O)(=O)CCN1C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F19 compound treatment 0.625 0.763 1.02 0.0 0.0878 0.09 2.167 2.1756018258427 0.572061974167477 0.968 0.8258 1282067 TimTec1_005409 COC(=O)c1ccc(NC(=O)CSc2nnc(N)s2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F20 compound treatment 1.25 1.39 1.66 1.875 1.96 1.34 0.875 0.883601825842697 0.360239247245874 1.9406 0.8969 3086064 TimTec1_005410 CSC1=NC(C)(C)Cc2c(C)cccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F21 compound treatment 1.3 1.44 1.68 -0.111 -0.0232 -0.02 0.25 0.258601825842697 0.10543043750406 1.0185 0.6046 1037267 TimTec1_005411 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F22 compound treatment 1.222 1.36 1.64 0.125 0.213 0.21 0.875 0.883601825842697 0.360239247245874 1.2757 0.7527 1160915 TimTec1_005412 Cc1cccc(c1C)n2c(CSc3nc4ccccc4[nH]3)nc5ccccc5c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F23 mock treatment -0.455 -0.317 -0.42 0.0 0.0878 0.09 -0.231 -0.222398174157303 -0.0906704224732404 -0.2481 -0.5614 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 F24 mock treatment 0.778 0.916 1.22 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.8976 0.7084 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G01 compound treatment 0.125 0.263 0.35 1.143 1.23 1.12 0.333 0.341601825842697 0.139269047437773 0.9271 0.7873 3086066 TimTec1_005413 CCC(C)C(NCc1c(O)ccc2c(C)cc(=O)oc12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G02 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.1313 0.6341 3212809 TimTec1_005414 COC(=O)n1c(SC)nc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G03 compound treatment 0.143 0.281 0.38 0.125 0.213 0.21 -0.286 -0.277398174157303 -0.11309359773052 0.2703 0.6105 1428822 TimTec1_005415 CC(C)c1ccccc1NC(=O)CN2C(=O)c3ccccc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G04 compound treatment 0.857 0.995 1.33 2.111 2.2 1.4 1.083 1.0916018258427 0.42801502538907 1.8211 0.922 1673731 TimTec1_005416 C=CCN(CC=C)C(=S)Oc1ccc(cc1)C(=O)Nc2cccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G05 compound treatment 0.5 0.638 0.85 4.2 4.29 1.67 4.875 4.8836018258427 0.714178598621385 1.8699 0.9311 3212810 TimTec1_005417 NNC(=O)c1cc(nn1c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G06 compound treatment 0.286 0.424 0.57 1.667 1.75 1.29 0.0 0.00860182584269665 0.00350691360733426 1.0741 0.7621 3086070 TimTec1_005418 COC(=O)Nc1ccc(Br)cn1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G07 compound treatment 0.5 0.638 0.85 0.3 0.388 0.38 1.875 1.8836018258427 0.543007992127937 1.0225 0.9483 3212811 TimTec1_005419 CN/1N(C(=NC(=O)\C1=C/c2ccc(O)cc2)C)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G08 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 -0.167 -0.158398174157303 -0.0645780003556786 0.2037 0.5835 1496851 TimTec1_005420 CCSc1nc2-c3ccccc3CC4(CCCCC4)c2c(=O)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G09 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 3212812 TimTec1_005421 CC1SC2=NNC(=CN2C1=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G10 compound treatment 1.625 1.76 1.82 -0.071 0.0168 0.02 0.0 0.00860182584269665 0.00350691360733426 1.0604 0.5836 1578108 TimTec1_005422 CC(=O)Oc1ccc(cc1)c2nc3ccccc3c(=O)o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G11 compound treatment 0.9 1.04 1.39 -0.091 -0.00317 0.0 0.375 0.383601825842697 0.156392199452423 0.8894 0.6371 1637150 TimTec1_005423 Cc1ccc(cc1)S(=O)(=O)NCCC(=O)Oc2cc3oc(=O)c4CCCCc4c3cc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G12 compound treatment 0.0 0.138 0.18 -0.357 -0.269 -0.26 -0.064 -0.0553981741573034 -0.0225855085102275 -0.0572 -0.179 1014256 TimTec1_005424 c1c([nH]c2ccccc12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G13 compound treatment -0.125 0.0127 0.02 0.778 0.866 0.84 0.333 0.341601825842697 0.139269047437773 0.5742 0.6755 1442327 TimTec1_005425 CCc1cc(C(=O)Cc2nc(C)cs2)c(O)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G14 compound treatment 0.375 0.513 0.69 0.125 0.213 0.21 -0.111 -0.102398174157303 -0.041747131002812 0.4906 0.6843 3212813 TimTec1_005426 CCOc1cc(/C=N/CCN2Cc3ccccc3C2=O)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G15 compound treatment -0.125 0.0127 0.02 -0.286 -0.198 -0.19 -0.125 -0.116398174157303 -0.0474548483410286 -0.1284 -0.6472 3086140 TimTec1_005427 COc1ccc(/C=N/S(=O)(=O)c2ccccc2)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G16 compound treatment 1.143 1.28 1.6 -0.143 -0.0552 -0.05 0.222 0.230601825842697 0.0940150028276267 0.9485 0.5906 3212814 TimTec1_005428 Clc1ccc(NC(=O)CSC(=O)c2ccccc2)nc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G17 compound treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 0.222 0.230601825842697 0.0940150028276267 0.0511 0.5209 3086142 TimTec1_005429 Oc1n[n+](no1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G18 compound treatment 1.143 1.28 1.6 0.2 0.288 0.28 0.5 0.508601825842697 0.207353961400786 1.2057 0.7354 3212815 TimTec1_005430 COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G19 compound treatment 1.667 1.8 1.83 5.455 5.54 1.76 0.663 0.671601825842697 0.273808098981451 2.2324 0.8735 1400147 TimTec1_005431 Cc1ccccc1OCC(=O)Nc2cc(Sc3ccccn3)cc(c2)S(=O)(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G20 compound treatment -0.125 0.0127 0.02 -0.3 -0.212 -0.21 0.0 0.00860182584269665 0.00350691360733426 -0.1068 -0.518 3086144 TimTec1_005432 C(=N/c1nnc2[nH]cnn12)\c3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G21 compound treatment 0.75 0.888 1.19 -0.154 -0.0662 -0.06 0.222 0.230601825842697 0.0940150028276267 0.7024 0.5892 1704603 TimTec1_005433 CCN(CC)C(=O)N1CCc2ccccc2C1CN3C(=O)c4ccccc4C3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G22 compound treatment 2.3 2.44 2.02 2.444 2.53 1.46 0.75 0.758601825842697 0.309277485297512 2.1884 0.871 3212816 TimTec1_005434 CCc1c(C)[nH]c(=S)c(C#N)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G23 mock treatment -0.364 -0.226 -0.3 0.2 0.288 0.28 0.333 0.341601825842697 0.139269047437773 0.0667 0.1535 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 G24 mock treatment -0.692 -0.554 -0.74 0.231 0.319 0.31 -0.111 -0.102398174157303 -0.041747131002812 -0.2737 -0.3405 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H01 compound treatment 0.857 0.995 1.33 0.0 0.0878 0.09 -0.333 -0.324398174157303 -0.132255220223104 0.7404 0.553 1451425 TimTec1_005435 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Nc2nncs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H02 compound treatment 0.0 0.138 0.18 -0.087 8.33E-4 0.0 0.75 0.758601825842697 0.309277485297512 0.2853 0.7927 3086147 TimTec1_005436 COc1cc(/C=C\2/S\C(=N/c3ccccc3)\N(N(C)C)C2=O)cc(Br)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H03 compound treatment 1.571 1.71 1.8 -0.25 -0.162 -0.16 1.143 1.1516018258427 0.439421637483915 1.2002 0.6466 3212817 TimTec1_005437 Cc1cc-2c(cn1)/C(=N\c3ccccc3C)/c4ccccc42 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H04 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 1.857 1.8656018258427 0.541042896575878 0.3821 0.6961 3086149 TimTec1_005438 Clc1ss/c(=N\c2ccccn2)/c1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H05 compound treatment 3.778 3.92 2.28 6.1 6.19 1.8 4.333 4.3416018258427 0.696021998198506 2.7574 0.9229 1471924 TimTec1_005439 COC(=O)c1ccc2c(c1)sc3nc(cn32)c4ccc(OC)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H06 compound treatment -0.111 0.0267 0.04 -0.4 -0.312 -0.3 -0.222 -0.213398174157303 -0.0870011756129582 -0.2041 -0.6449 3212818 TimTec1_005440 Cc1ccc(/N=C/c2ccc3OCOc3c2)c(Br)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H07 compound treatment 2.9 3.04 2.15 4.3 4.39 1.68 0.2 0.208601825842697 0.0850457327247149 2.2601 0.8281 1713930 TimTec1_005441 CC(C)C(O)(C#CCN1CCCCC1)C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H08 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.2273 0.5968 3212819 TimTec1_005442 CC(=O)NC1=NC(=O)/C(=C\c2ccc(Cl)cc2)/S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H09 compound treatment -0.364 -0.226 -0.3 -0.161 -0.0732 -0.07 -0.3 -0.291398174157303 -0.118801315068737 -0.2842 -0.8542 1216409 TimTec1_005443 Nc1nnc(SCC(=O)NCc2ccco2)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H10 compound treatment 0.1 0.238 0.32 -0.167 -0.0792 -0.08 0.3 0.308601825842697 0.125815142283405 0.2118 0.6048 3212820 TimTec1_005444 Cc1nc(Sc2ccccc2)c3oc4ccccc4c3n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H11 compound treatment -0.333 -0.195 -0.26 0.357 0.445 0.43 1.867 1.8756018258427 0.542137361006027 0.4109 0.5553 1240888 TimTec1_005445 O=C1CSC2(CCCCC2)N1Nc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H12 compound treatment 4.125 4.26 2.33 2.182 2.27 1.41 0.846 0.854601825842697 0.348416118473854 2.3593 0.8599 3212821 TimTec1_005446 Clc1ccc(NC(=O)CSC2=NCCS2)nc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H13 compound treatment 1.25 1.39 1.66 0.7 0.788 0.76 0.25 0.258601825842697 0.10543043750406 1.458 0.7979 3212822 TimTec1_005447 COC(=O)C1=C(N)N(C2=C(C1c3ccccc3)C(=O)CCC2)c4cccc(c4)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H14 compound treatment -0.125 0.0127 0.02 -0.063 0.0248 0.02 1.556 1.5646018258427 0.504506474569214 0.315 0.6232 1666111 TimTec1_005448 Oc1ccccc1N=c2c(=O)c3ccccc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H15 compound treatment 0.778 0.916 1.22 -0.125 -0.0372 -0.04 1.5 1.5086018258427 0.496834224667043 0.9728 0.7361 3086218 TimTec1_005449 O=C(NC1CC1)/C=C/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H16 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 0.1 0.108601825842697 0.0442763231660246 0.305 0.8599 1687122 TimTec1_005450 COc1ccc(cc1)C2CC3(OCCO3)C4(CCCCC4)O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H17 compound treatment 2.75 2.89 2.12 5.0 5.09 1.73 1.467 1.4756018258427 0.4921651337451 2.5084 0.9017 3212823 TimTec1_005451 Clc1cccc(/C=C\2/SC(=NC2=O)N3CCCC3)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H18 compound treatment 0.875 1.01 1.35 0.667 0.755 0.73 0.25 0.258601825842697 0.10543043750406 1.2644 0.82 1549014 TimTec1_005452 O=C(CSc1nnc2c3ccccc3[nH]c2n1)NCc4ccco4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H19 compound treatment 2.182 2.32 1.99 1.0 1.09 1.05 0.6 0.608601825842697 0.248123370959476 1.9009 0.8388 1530955 TimTec1_005453 COC(=O)C1=C(N)N(C2=C(C1c3ccccc3)C(=O)CC(C)(C)C2)c4ccc(F)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H20 compound treatment 0.125 0.263 0.35 3.111 3.2 1.56 0.75 0.758601825842697 0.309277485297512 1.2815 0.7872 1138726 TimTec1_005454 CCOC(=O)c1ccccc1NCn2c(=S)oc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H21 compound treatment 0.154 0.292 0.39 8.467 8.55 1.89 3.5 3.5086018258427 0.660872122012263 1.6969 0.8325 1258567 TimTec1_005455 OC(=O)c1ccc2C(=O)N(C(=O)c2c1)c3cccc(c3)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H22 compound treatment 9.8 9.94 2.67 6.0 6.09 1.79 2.182 2.1906018258427 0.573424805742052 2.9071 0.8899 1345011 TimTec1_005456 OC(=O)c1ccccc1NC(=O)c2cc(ccc2Cl)S(=O)(=O)N3CCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H23 mock treatment -0.812 -0.674 -0.9 -0.556 -0.468 -0.45 -0.118 -0.109398174157303 -0.0446009896719203 -0.8079 -0.7999 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 H24 mock treatment -0.636 -0.498 -0.67 -1.125 -1.04 -1.0 -0.64 -0.631398174157303 -0.257417307568284 -1.113 -0.9032 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I01 compound treatment -0.211 -0.0733 -0.1 0.143 0.231 0.22 -0.449 -0.440398174157303 -0.179547735311185 -0.0312 -0.103 1452955 TimTec1_005457 CCOC(=O)c1c(oc2ccc(OCC)cc12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I02 compound treatment 0.0 0.138 0.18 0.625 0.713 0.69 -0.154 -0.145398174157303 -0.0592779771130488 0.4705 0.6564 1419694 TimTec1_005458 CCCc1ccc2c(N)c(sc2n1)C(=O)c3ccc(Br)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I03 compound treatment 0.1 0.238 0.32 0.8 0.888 0.86 0.222 0.230601825842697 0.0940150028276267 0.7341 0.7967 1348330 TimTec1_005459 CCc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I04 compound treatment -0.125 0.0127 0.02 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.1308 0.6325 1011570 TimTec1_005460 COc1ccc2oc(=O)cc(C)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I05 compound treatment 0.556 0.694 0.93 0.444 0.532 0.51 0.222 0.230601825842697 0.0940150028276267 0.887 0.833 1591902 TimTec1_005461 NNC(=O)Cc1nc2ccccc2[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I06 compound treatment 0.429 0.567 0.76 1.714 1.8 1.3 1.75 1.7586018258427 0.528884010387134 1.4951 0.9359 3086226 TimTec1_005462 CCCC(=O)n1c(=S)oc2cc(Cl)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I07 compound treatment 0.143 0.281 0.38 -0.1 -0.0122 -0.01 0.444 0.452601825842697 0.184523092047919 0.3164 0.7563 3212824 TimTec1_005463 Cc1ccc(cc1)C(=O)/N=c\2/n(C)n(c(C)nc2=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I08 compound treatment 0.0 0.138 0.18 1.375 1.46 1.2 0.0 0.00860182584269665 0.00350691360733426 0.802 0.6598 1332287 TimTec1_005464 NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I09 compound treatment 0.714 0.852 1.14 2.778 2.87 1.51 -0.077 -0.0683981741573033 -0.0278855317528573 1.5151 0.7999 1228160 TimTec1_005465 O=C(SCc1nc2ccccc2[nH]1)c3ccc(cc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I10 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 -0.286 -0.277398174157303 -0.11309359773052 -0.0902 -0.7584 3212825 TimTec1_005466 Cc1ccc2cc3/C(=N\C4CCCCC4)/c5ccccc5-c3nc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I11 compound treatment -0.286 -0.148 -0.2 -0.375 -0.287 -0.28 -0.143 -0.134398174157303 -0.0547933420615929 -0.3066 -0.8866 3086229 TimTec1_005467 Cc1ccc2nc(NCc3ccccc3)c(/C=N/c4ccc(Cl)cc4)c(=O)n2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I12 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0356 -0.206 3212826 TimTec1_005468 COc1ccc(/N=C\2/c3ccccc3-c4nc5ccccc5nc24)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I13 compound treatment 0.316 0.454 0.61 0.333 0.421 0.41 1.015 1.0236018258427 0.41433410541222 0.8246 0.9817 1582817 TimTec1_005469 CN(C)Cc1c(C)cc2oc(=O)c3CCCCc3c2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I14 compound treatment 0.1 0.238 0.32 0.1 0.188 0.18 0.636 0.644601825842697 0.262800358400605 0.4402 0.9767 3086232 TimTec1_005470 CCc1ccc(cc1)c2nn(c3ccccc3)c(=S)c4ccccc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I15 compound treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 0.0 0.00860182584269665 0.00350691360733426 -0.0103 -0.0374 3212903 TimTec1_005471 CN(C)c1ccc(/C=N/S(=O)(=O)c2ccccc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I16 compound treatment 0.143 0.281 0.38 0.375 0.463 0.45 0.857 0.865601825842697 0.35290075352531 0.6791 0.9947 1444311 TimTec1_005472 COC(=O)c1ccc(OC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I17 compound treatment 0.429 0.567 0.76 1.0 1.09 1.05 0.333 0.341601825842697 0.139269047437773 1.1259 0.8628 3212904 TimTec1_005473 CSc1c(CC(=O)Nc2ccccc2)n(Cc3ccccc3)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I18 compound treatment 0.125 0.263 0.35 0.3 0.388 0.38 0.286 0.294601825842697 0.120107424945189 0.4889 0.926 3086235 TimTec1_005474 Fc1ccc(/C=N/c2nnc3[nH]cnn23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I19 compound treatment -0.222 -0.0843 -0.11 -0.3 -0.212 -0.21 0.0 0.00860182584269665 0.00350691360733426 -0.1817 -0.7751 3212905 TimTec1_005475 CC(C)(C)c1ccc(cc1)c2nc3ccccc3s2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I20 compound treatment 0.111 0.249 0.33 -0.222 -0.134 -0.13 -0.083 -0.0743981741573033 -0.0303316963263787 0.0994 0.2775 3086300 TimTec1_005476 CCC1(C)OC(=O)N(C1=C)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I21 compound treatment 0.0 0.138 0.18 0.3 0.388 0.38 -0.015 -0.00639817415730335 -0.00260849782646928 0.3216 0.7689 3086302 TimTec1_005477 COCc1cc(C)nc2snc(Br)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I22 compound treatment -0.143 -0.00531 -0.01 -0.333 -0.245 -0.24 -0.143 -0.134398174157303 -0.0547933420615929 -0.1728 -0.7089 3212906 TimTec1_005478 Cc1cc(C)c2c(N)c(sc2n1)C(=O)OC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I23 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.0946 0.8881 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 I24 mock treatment -0.375 -0.237 -0.32 0.111 0.199 0.19 0.375 0.383601825842697 0.156392199452423 0.0183 0.0454 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J01 compound treatment 0.571 0.709 0.95 0.056 0.144 0.14 0.273 0.281601825842697 0.114807401702559 0.6936 0.7193 1654696 TimTec1_005479 CC(C)C1N(CCN1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J02 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.25 -0.241398174157303 -0.0984166102893915 0.0287 0.1353 3086304 TimTec1_005480 FC(F)(F)COc1nc(nc(n1)N2CCN(CC2)c3ccccc3)N4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J03 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 0.3 0.308601825842697 0.125815142283405 0.4487 0.7653 1724083 TimTec1_005481 NC1=C(C#N)C(C2=C(CCCC2=O)N1c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J04 compound treatment -0.375 -0.237 -0.32 2.087 2.17 1.39 0.091 0.0996018258426967 0.0406070763057424 0.6437 0.4508 3086306 TimTec1_005482 CCCCc1c(C)c2ccc(OCC=C)cc2oc1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J05 compound treatment -0.111 0.0267 0.04 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.0975 -0.5805 3212907 TimTec1_005483 COC(=O)CSC1=NC(=O)/C(=C/c2ccc(OC)cc2)/S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J06 compound treatment 0.125 0.263 0.35 0.222 0.31 0.3 0.286 0.294601825842697 0.120107424945189 0.4453 0.9331 3086308 TimTec1_005484 Brc1cc2OCOc2cc1/C=N/c3c(nc4ccccn34)c5ccco5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J07 compound treatment -0.286 -0.148 -0.2 0.0 0.0878 0.09 -0.375 -0.366398174157303 -0.149378372237754 -0.1516 -0.5778 3212908 TimTec1_005485 Clc1ccc(Oc2ccc(/N=C/c3ccc(I)o3)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J08 compound treatment 0.375 0.513 0.69 0.8 0.888 0.86 0.111 0.119601825842697 0.0487609582174805 0.9202 0.8361 3212909 TimTec1_005486 CC(=O)NC1=NC(=O)/C(=C\c2ccc(C)cc2)/S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J09 compound treatment -0.1 0.0377 0.05 0.625 0.713 0.69 -0.25 -0.241398174157303 -0.0984166102893915 0.3708 0.5304 3086311 TimTec1_005487 CCn1c2ccccc2c3cc(/C=N/c4ccc(Cl)cc4)ccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J10 compound treatment 0.125 0.263 0.35 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.198 0.5634 1618704 TimTec1_005488 Cc1cc(=O)oc2c(C)c(O)c(CC=C)cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J11 compound treatment 0.111 0.249 0.33 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 0.1033 0.281 1654232 TimTec1_005489 CN(CP(=O)(O)CN1CCOCC1)S(=O)(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J12 compound treatment 0.889 1.03 1.37 0.833 0.921 0.89 1.0 1.0086018258427 0.411201009194237 1.5446 0.9153 3212910 TimTec1_005490 Clc1ccc(cc1)N2C(=C)C3(CCCCC3)OC2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J13 compound treatment 0.5 0.638 0.85 0.333 0.421 0.41 0.5 0.508601825842697 0.207353961400786 0.8471 0.8758 3212911 TimTec1_005491 OCCn/1c(cs\c1=N/c2ccccc2)c3cccc(c3)N4C(=O)c5ccccc5C4=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J14 compound treatment 0.429 0.567 0.76 0.2 0.288 0.28 0.182 0.190601825842697 0.0777072390041506 0.6431 0.7931 3086315 TimTec1_005492 OCCn/1c(cs\c1=N/c2cccc(c2)C(F)(F)F)c3ccc(cc3)S(=O)(=O)N4CCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J15 compound treatment 0.286 0.424 0.57 0.714 0.802 0.78 0.625 0.633601825842697 0.258315723349149 0.9244 0.9289 1655602 TimTec1_005493 CCOC(=O)C(Cc1ccc(NC(=O)c2ccccc2)cc1)N3C(=O)c4ccccc4C3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J16 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.2 -0.191398174157303 -0.0780319055100464 0.0483 0.2399 1386199 TimTec1_005494 CC1(C)OC(=O)N(CCCC(=O)O)C1(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J17 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.111 -0.102398174157303 -0.041747131002812 0.2011 0.7198 1068676 TimTec1_005495 Cc1ccc(cc1)S(=O)(=O)C=C(c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J18 compound treatment 0.429 0.567 0.76 -0.111 -0.0232 -0.02 0.143 0.151601825842697 0.0618071692762614 0.4601 0.6051 3086318 TimTec1_005496 CCOC(=O)C1=C(NC(=S)NC1c2cccc(OC)c2O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J19 compound treatment 1.0 1.14 1.52 0.375 0.463 0.45 2.0 2.0086018258427 0.556067194301071 1.4578 0.8677 1433302 TimTec1_005497 COc1cccc(c1)c2nn(CN3CCCC3)c(=S)n2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J20 compound treatment 0.875 1.01 1.35 0.125 0.213 0.21 0.857 0.865601825842697 0.35290075352531 1.1043 0.7809 3212912 TimTec1_005498 COc1ccc(CN(C2CC(=O)N(C2=O)c3ccccc3)C(=O)/C=C/C(=O)O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J21 compound treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.0325 0.248 3086320 TimTec1_005499 CCOC(=O)c1c(/N=C/c2c(O)ccc3ccccc23)sc4CCCc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J22 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.009 -0.2243 3212913 TimTec1_005500 CCOc1cc(/C=c/2\sc3nc4c(C)c(C)ccc4n3c2=O)cc(Cl)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J23 mock treatment -0.3 -0.162 -0.22 -0.429 -0.341 -0.33 -0.333 -0.324398174157303 -0.132255220223104 -0.3923 -0.9414 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 J24 mock treatment 0.125 0.263 0.35 0.889 0.977 0.95 0.273 0.281601825842697 0.114807401702559 0.8151 0.8027 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K01 compound treatment 0.125 0.263 0.35 1.667 1.75 1.29 -0.143 -0.134398174157303 -0.0547933420615929 0.9162 0.6845 1526103 TimTec1_005501 CC(=O)Oc1ccc2oc(c(C(=O)O)c2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K02 compound treatment 0.857 0.995 1.33 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.9586 0.7 1186869 TimTec1_005502 COc1ccccc1C(=O)Nc2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K03 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 0.778 0.786601825842697 0.320692919973945 0.7264 0.7941 3212914 TimTec1_005503 O=C(NC(=S)NC1CCCC1)/C=C/c2ccc3OCOc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K04 compound treatment 0.286 0.424 0.57 0.5 0.588 0.57 0.0 0.00860182584269665 0.00350691360733426 0.6576 0.819 3086394 TimTec1_005504 Cc1ccc(cc1)S(=O)(=O)N=C2NCN(CN2)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K05 compound treatment 0.857 0.995 1.33 2.111 2.2 1.4 0.4 0.408601825842697 0.166584551842096 1.6702 0.8629 1131736 TimTec1_005505 COc1ccc(cc1OC)c2c(C)nn(c2NC(=O)C)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K06 compound treatment 0.375 0.513 0.69 0.222 0.31 0.3 -0.111 -0.102398174157303 -0.041747131002812 0.5448 0.7271 1007406 TimTec1_005506 COc1ccc(OC(=O)c2ccc(Cl)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K07 compound treatment 0.0 0.138 0.18 -0.364 -0.276 -0.27 0.111 0.119601825842697 0.0487609582174805 -0.02 -0.0608 3212915 TimTec1_005507 Clc1ccccc1C(=O)N=C2NCCCCCN2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K08 compound treatment 0.083 0.221 0.3 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2214 0.7212 1323784 TimTec1_005508 Cc1cccc(c1)S(=O)(=O)N2CCSC2c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K09 compound treatment -0.125 0.0127 0.02 -0.273 -0.185 -0.18 -0.125 -0.116398174157303 -0.0474548483410286 -0.1211 -0.6503 1116167 TimTec1_005509 Cn1c(=O)n(C)c2nc(Br)n(CC(=O)c3ccccc3)c2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K10 compound treatment 0.3 0.438 0.59 -0.111 -0.0232 -0.02 0.182 0.190601825842697 0.0777072390041506 0.3697 0.6259 1464973 TimTec1_005510 OC(=O)c1cc(c2ccccc2)c(cn1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K11 compound treatment 4.5 4.64 2.37 0.429 0.517 0.5 0.333 0.341601825842697 0.139269047437773 1.7362 0.7163 3212916 TimTec1_005511 Cc1ccc2nc(Nc3ccc(Cl)cc3)c(/C=N/O)c(=O)n2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K12 compound treatment -0.273 -0.135 -0.18 -0.4 -0.312 -0.3 -0.2 -0.191398174157303 -0.0780319055100464 -0.324 -0.898 3086399 TimTec1_005512 Cc1cccc2nc3/C(=N\c4ccccc4)/c5ccccc5-c3nc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K13 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.25 0.258601825842697 0.10543043750406 0.2861 0.9675 1486848 TimTec1_005513 CCCc1cc2c(=O)c(coc2cc1O)c3nc4ccccc4n3C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K14 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.009 -0.2243 3086401 TimTec1_005514 CSc1cccc2c(SC)cccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K15 compound treatment 0.625 0.763 1.02 0.1 0.188 0.18 57.444 57.4526018258427 0.939720810204873 1.2362 0.884 3212917 TimTec1_005515 C(N1CCN(CC1)/N=C/c2ccncc2)c3cccc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K16 compound treatment 0.25 0.388 0.52 0.222 0.31 0.3 0.333 0.341601825842697 0.139269047437773 0.5528 0.8992 3086404 TimTec1_005516 O=c1/c(=C/C=C/c2ccccc2)/sc3nc4ccccc4n13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K17 compound treatment 1.429 1.57 1.74 1.571 1.66 1.26 2.714 2.7226018258427 0.615336218430088 2.0886 0.9342 1919931 TimTec1_005517 Sc1nnc(o1)C2(CCCC2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K18 compound treatment 0.143 0.281 0.38 0.444 0.532 0.51 0.0 0.00860182584269665 0.00350691360733426 0.516 0.8098 3212918 TimTec1_005518 Cc1ccc(cc1)C2=C/C(=C/c3c(O)ccc4ccccc34)/C(=O)O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K19 compound treatment 1.222 1.36 1.64 0.0 0.0878 0.09 2.125 2.1336018258427 0.568183769700126 1.3258 0.7617 3086406 TimTec1_005519 COc1ccc(cc1)N2C(=O)CC(S/C(=N/c3ccccc3)/N)C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K20 compound treatment 1.375 1.51 1.72 0.364 0.452 0.44 0.1 0.108601825842697 0.0442763231660246 1.2685 0.7163 3212919 TimTec1_005520 COc1ccc(OCCNS(=O)(=O)c2ccc3c(c2)oc4ccccc43)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K21 compound treatment 1.111 1.25 1.58 0.0 0.0878 0.09 1.667 1.6756018258427 0.518847505010571 1.2637 0.7568 3086408 TimTec1_005521 Cc1ccccc1C2C(=C(N)SC(=C2C#N)N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K22 compound treatment 1.7 1.84 1.84 0.8 0.888 0.86 4.0 4.0086018258427 0.683195872886673 1.9554 0.9111 3212920 TimTec1_005522 COc1ccc(cc1)C(=O)[C@@H]2[C@@H](c3ccccc3F)C(C#N)(C#N)[C@H]4C=Cc5ccccc5N24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K23 mock treatment -0.333 -0.195 -0.26 -0.125 -0.0372 -0.04 -0.437 -0.428398174157303 -0.174655406164142 -0.2724 -0.8614 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 K24 mock treatment -0.615 -0.477 -0.64 -0.2 -0.112 -0.11 -0.412 -0.403398174157303 -0.16446305377447 -0.526 -0.7877 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L01 compound treatment 1.25 1.39 1.66 -0.2 -0.112 -0.11 -0.111 -0.102398174157303 -0.041747131002812 0.8699 0.5237 3212921 TimTec1_005523 Oc1ccc(Br)cc1/C=N/c2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L02 compound treatment 0.375 0.513 0.69 0.143 0.231 0.22 2.167 2.1756018258427 0.572061974167477 0.855 0.9291 3086411 TimTec1_005524 Fc1cccc(c1)N2C(=O)/C(=C/C=C/c3ccccc3)/SC2=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L03 compound treatment 0.5 0.638 0.85 0.125 0.213 0.21 0.556 0.564601825842697 0.230184830753652 0.744 0.8206 3086413 TimTec1_005525 NC1=C(C#N)C(c2ccsc2)c3ccc4ccccc4c3O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L04 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.524 0.532601825842697 0.217138619694871 0.3772 0.8948 1682053 TimTec1_005526 Cc1ccc2nc(cn2c1)c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L05 compound treatment 1.625 1.76 1.82 1.7 1.79 1.3 0.2 0.208601825842697 0.0850457327247149 1.8483 0.8269 1536268 TimTec1_005527 Cc1ccc(cc1)N2C(=C(C#N)C(C3=C2CC(C)(C)CC3=O)c4ccccc4)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L06 compound treatment 1.571 1.71 1.8 1.2 1.29 1.14 0.25 0.258601825842697 0.10543043750406 1.7552 0.8243 3211217 TimTec1_005528 CC1(C)NN1CCCN2NC2(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L07 compound treatment 1.889 2.03 1.91 2.727 2.81 1.51 1.333 1.3416018258427 0.471975266675781 2.2429 0.9061 1273515 TimTec1_005529 OC(=O)c1cc(Cl)c(Cl)cc1C(=O)Nc2ccc(Oc3ccccc3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L08 compound treatment 0.429 0.567 0.76 3.375 3.46 1.59 1.125 1.1336018258427 0.43606180569142 1.6077 0.8856 1548568 TimTec1_005530 C=CCNC(=O)C1CC1(c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L09 compound treatment 1.0 1.14 1.52 -0.071 0.0168 0.02 0.583 0.591601825842697 0.241192571334499 1.0267 0.6667 3211218 TimTec1_005531 Cc1ccc2nc(sc2c1)c3ccc(/N=C\c4ccc[nH]4)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L10 compound treatment 6.778 6.92 2.54 5.636 5.72 1.77 0.818 0.826601825842697 0.337000683797421 2.6836 0.8615 1209920 TimTec1_005532 OCN1C(C(=C(O)C1=O)C(=O)c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L11 compound treatment 0.1 0.238 0.32 -0.071 0.0168 0.02 0.0 0.00860182584269665 0.00350691360733426 0.1949 0.6125 1148781 TimTec1_005533 CCN(CC)C(=O)c1ccc(o1)C(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L12 compound treatment 0.333 0.471 0.63 0.429 0.517 0.5 0.286 0.294601825842697 0.120107424945189 0.7215 0.8876 3211219 TimTec1_005534 CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L13 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.009 -0.2243 1175161 TimTec1_005535 O=P(CCN1CCOCC1)(c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L14 compound treatment -0.25 -0.112 -0.15 -0.286 -0.198 -0.19 -0.2 -0.191398174157303 -0.0780319055100464 -0.2425 -0.948 3086492 TimTec1_005536 OC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L15 compound treatment 1.0 1.14 1.52 -0.286 -0.198 -0.19 0.857 0.865601825842697 0.35290075352531 0.971 0.6173 3211220 TimTec1_005537 CCOC(=O)CC1=C(C#N)C(C(=C(N)O1)C(=O)OCC)c2cccnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L16 compound treatment -0.25 -0.112 -0.15 -0.412 -0.324 -0.31 -0.222 -0.213398174157303 -0.0870011756129582 -0.3181 -0.887 1174009 TimTec1_005538 CCCSc1nnc2c3ccccc3n(Cc4ccccc4)c2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L17 compound treatment 0.875 1.01 1.35 1.6 1.69 1.27 0.917 0.925601825842697 0.377362399260524 1.7337 0.9147 3211221 TimTec1_005539 COc1cc(/C=C/2\S/C(=N\c3ccccc3)/N(C2=O)c4ccccc4)cc(OC)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L18 compound treatment 0.111 0.249 0.33 1.444 1.53 1.22 0.714 0.722601825842697 0.294600497856383 1.0689 0.8207 3211222 TimTec1_005540 CC(=O)N1c2ccccc2C3=NNC(=S)NC13O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L19 compound treatment 1.444 1.58 1.75 0.0 0.0878 0.09 -0.273 -0.264398174157303 -0.10779357448789 0.9945 0.5681 3086496 TimTec1_005541 COc1cc(/C=N/c2ccc(\N=C\c3ccc(OC(=O)C)c(OC)c3)cc2)ccc1OC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L20 compound treatment 0.0 0.138 0.18 0.5 0.588 0.57 0.556 0.564601825842697 0.230184830753652 0.5678 0.8858 3211223 TimTec1_005542 O=C/1N(C2CCCC2)/C(=N\c3ccccc3)/S\C1=C\c4c[nH]c5ccccc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L21 compound treatment 2.2 2.34 2.0 1.6 1.69 1.27 1.25 1.2586018258427 0.458373540044795 2.1511 0.8924 1270230 TimTec1_005543 COC(=O)C1=C(N)N(C2=C(C1c3ccc(OC)cc3)C(=O)CCC2)c4ccc(C)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L22 compound treatment -0.333 -0.195 -0.26 3.917 4.0 1.65 -0.091 -0.0823981741573033 -0.0335932490910739 0.7808 0.4681 3086498 TimTec1_005544 CC(C)/C=N/N1C(C(C)C)C(C#N)(C#N)C(=C1N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L23 mock treatment 0.294 0.432 0.58 0.444 0.532 0.51 -0.294 -0.285398174157303 -0.116355150495215 0.5633 0.7202 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 L24 mock treatment -0.944 -0.806 -1.08 -1.28 -1.19 -1.15 -0.421 -0.412398174157303 -0.168132300634752 -1.3858 -0.8726 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M01 compound treatment -0.375 -0.237 -0.32 1.917 2.0 1.35 -0.319 -0.310398174157303 -0.126547502884888 0.5254 0.3763 1414805 TimTec1_005545 CC(NC(=O)OCc1ccccc1)C(=O)Oc2cc3oc(=O)c(Cl)c(C)c3cc2Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M02 compound treatment 0.375 0.513 0.69 2.0 2.09 1.37 1.636 1.6446018258427 0.514952537413653 1.4856 0.9179 3086501 TimTec1_005546 CCOC(=O)C1=C(CSc2nc(CC)c(C)cc2C#N)OC(=C(C#N)C1c3ccc(F)cc3)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M03 compound treatment -0.143 -0.00531 -0.01 -0.2 -0.112 -0.11 -0.125 -0.116398174157303 -0.0474548483410286 -0.0942 -0.7934 1514197 TimTec1_005547 Cc1cccc(NCN2C(=O)CSC2=O)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M04 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.556 0.564601825842697 0.230184830753652 0.2883 0.9397 1084346 TimTec1_005548 CCOC(=O)Cc1nc2ccccc2[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M05 compound treatment 0.125 0.263 0.35 0.556 0.644 0.62 0.25 0.258601825842697 0.10543043750406 0.6235 0.8621 1367503 TimTec1_005549 CC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc2ccc3c4CCCCc4c(=O)oc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M06 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.128 0.6145 1003422 TimTec1_005550 CC(=O)Oc1ccc(cc1)C(=O)c2ccc(OC(=O)C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M07 compound treatment 2.444 2.58 2.06 1.889 1.98 1.35 -0.3 -0.291398174157303 -0.118801315068737 1.8959 0.7706 3085493 TimTec1_005551 CC1=C(N(N/C(=N\CC=C)/S1)c2ccc3OCCOc3c2)C(=O)Nc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M08 compound treatment 0.0 0.138 0.18 0.875 0.963 0.93 0.625 0.633601825842697 0.258315723349149 0.7937 0.8059 1442839 TimTec1_005552 OCCN1CCN(CC1)C(=O)Nc2cccc(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M09 compound treatment 0.0 0.138 0.18 2.5 2.59 1.47 0.091 0.0996018258426967 0.0406070763057424 0.9782 0.6602 1468923 TimTec1_005553 CCOC(=O)c1c(N)cc2[nH]c(=S)[nH]c(=O)c2c1c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M10 compound treatment -0.115 0.0227 0.03 -0.222 -0.134 -0.13 -0.143 -0.134398174157303 -0.0547933420615929 -0.0891 -0.618 3085496 TimTec1_005554 Cc1ccccc1c2nccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M11 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 1298715 TimTec1_005555 CCOC(=O)NS(=O)(=O)c1ccc(C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M12 compound treatment -0.375 -0.237 -0.32 -0.25 -0.162 -0.16 -0.286 -0.277398174157303 -0.11309359773052 -0.3391 -0.9126 3211224 TimTec1_005556 Cc1ccc-2c(c1)/C(=C/c3ccncc3)/c4cc5ccccc5nc42 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M13 compound treatment -0.08 0.0577 0.08 0.182 0.27 0.26 -0.519 -0.510398174157303 -0.208086322002268 0.0752 0.2195 1313295 TimTec1_005557 Cc1c(OCC(=O)OCc2ccccc2)ccc3c4ccccc4c(=O)oc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M14 compound treatment 0.143 0.281 0.38 0.3 0.388 0.38 0.333 0.341601825842697 0.139269047437773 0.5138 0.9363 1489666 TimTec1_005558 COC(=O)C(C)N(C(=O)c1c(F)cccc1F)c2c(C)cccc2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M15 compound treatment -0.143 -0.00531 -0.01 0.2 0.288 0.28 0.286 0.294601825842697 0.120107424945189 0.2262 0.745 1632514 TimTec1_005559 Clc1ccccc1N2C(=O)CC(Nc3ccccc3)C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M16 compound treatment -0.286 -0.148 -0.2 0.125 0.213 0.21 -0.125 -0.116398174157303 -0.0474548483410286 -0.0229 -0.0789 3085499 TimTec1_005560 CCOC(=O)CSC1=NC(=O)/C(=C\c2ccc(Cl)cc2)/S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M17 compound treatment -0.25 -0.112 -0.15 0.556 0.644 0.62 0.5 0.508601825842697 0.207353961400786 0.393 0.5831 3211225 TimTec1_005561 CC1(C)OC(=O)N(Cc2ccccc2)C1=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M18 compound treatment -0.25 -0.112 -0.15 0.111 0.199 0.19 0.286 0.294601825842697 0.120107424945189 0.0938 0.3448 1242728 TimTec1_005562 Cc1ccc(NS(=O)(=O)c2ccc(cc2)N3C(=O)c4ccccc4C3=O)cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M19 compound treatment 0.625 0.763 1.02 -0.222 -0.134 -0.13 0.25 0.258601825842697 0.10543043750406 0.5745 0.556 1175444 TimTec1_005563 CCOc1ccc2nc(SCc3c[nH]c4ccccc34)sc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M20 compound treatment 0.429 0.567 0.76 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.4591 0.6011 1133231 TimTec1_005564 Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M21 compound treatment 0.333 0.471 0.63 1.556 1.64 1.26 -0.222 -0.213398174157303 -0.0870011756129582 1.0399 0.7375 3085503 TimTec1_005565 COc1cc(/C=N/c2c(nc3ccccn23)c4ccc(O)c(OC)c4)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M22 compound treatment 0.286 0.424 0.57 0.25 0.338 0.33 0.143 0.151601825842697 0.0618071692762614 0.5515 0.8395 3211226 TimTec1_005566 CC(=O)N1CC=C2[C@H](C1)[C@@H](c3ccc(F)cc3F)C(C#N)(C#N)C(=C2C#N)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M23 mock treatment -0.125 0.0127 0.02 -0.143 -0.0552 -0.05 -0.143 -0.134398174157303 -0.0547933420615929 -0.0527 -0.6721 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 M24 mock treatment -0.111 0.0267 0.04 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 -0.0082 -0.1277 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N01 compound treatment 0.429 0.567 0.76 0.125 0.213 0.21 -0.1 -0.0913981741573034 -0.037262495951356 0.5348 0.6805 2116249 TimTec1_005567 O=C/1NC(=S)N(C(=O)\C1=C\c2c[nH]c3ccccc23)c4cccc5ccccc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N02 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.0523 -0.8715 1630568 TimTec1_005568 CC(=Cc1c(O)nc2ccccn2c1=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N03 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 0.5 0.508601825842697 0.207353961400786 0.3992 0.9772 1455275 TimTec1_005569 CCOC(=O)CCC1(CCC(=O)OCC)c2ccccc2-c3nc4ccccc4cc31 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N04 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.286 0.294601825842697 0.120107424945189 0.2247 0.9535 1423540 TimTec1_005570 CCNC(=O)C1CN(C(=O)C1)c2ccc(C)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N05 compound treatment 0.0 0.138 0.18 1.6 1.69 1.27 1.375 1.3836018258427 0.478526655735825 1.1168 0.8145 3211227 TimTec1_005571 S/C(=C(/C(=O)c1ccccc1)\[n+]2ccccc2)/Nc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N06 compound treatment 0.5 0.638 0.85 0.417 0.505 0.49 0.778 0.786601825842697 0.320692919973945 0.9595 0.9283 3085508 TimTec1_005572 CCOC(=O)Cn/1c(cs\c1=N/c2ccc(F)cc2)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N07 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 -0.125 -0.116398174157303 -0.0474548483410286 0.3908 0.6982 3211228 TimTec1_005573 S=c1[nH]nc([nH]1)C2CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N08 compound treatment 0.714 0.852 1.14 2.25 2.34 1.42 0.75 0.758601825842697 0.309277485297512 1.6583 0.8966 1670836 TimTec1_005574 COc1ccc2C(=O)C(CCc2c1C)C3(O)C(=O)N(C)c4ccccc43 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N09 compound treatment -0.182 -0.0443 -0.06 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.0451 -0.7114 2116264 TimTec1_005575 Cc1[nH]c2ccccc2c1/C=N/c3ccc(\N=C\c4c(C)[nH]c5ccccc45)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N10 compound treatment 1.375 1.51 1.72 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 1.1813 0.6764 1703166 TimTec1_005576 Cn1c(SCC(=O)N2CCCCC2)nc3n(C)c(=O)n(C)c(=O)c13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N11 compound treatment 2.333 2.47 2.03 0.125 0.213 0.21 1.0 1.0086018258427 0.411201009194237 1.5279 0.7344 3211229 TimTec1_005577 COc1ccc(cc1)n2nc(C#N)c(N)c(C#N)c2=N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N12 compound treatment 3.571 3.71 2.26 0.714 0.802 0.78 1.857 1.8656018258427 0.541042896575878 2.0635 0.8433 3085531 TimTec1_005578 O=C(Cn1nnc2ccccc12)C3CC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N13 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.4 0.408601825842697 0.166584551842096 0.348 0.8747 1157884 TimTec1_005579 Cc1ccc(cc1C)c2csc(Nc3ccc4OCOc4c3)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N14 compound treatment 0.667 0.805 1.08 -0.222 -0.134 -0.13 -0.125 -0.116398174157303 -0.0474548483410286 0.5186 0.4782 1380401 TimTec1_005580 CCOc1ccc(cc1)N2C(=O)CC(N(Cc3ccc(Cl)cc3)C(=O)c4ccc(Cl)cc4)C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N15 compound treatment 0.429 0.567 0.76 1.0 1.09 1.05 0.375 0.383601825842697 0.156392199452423 1.1358 0.8691 3085535 TimTec1_005581 OC(=O)CN1C(=O)/C(=C\c2ccsc2)/SC1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N16 compound treatment 0.429 0.567 0.76 -0.133 -0.0452 -0.04 1.182 1.1906018258427 0.44652655657817 0.6699 0.7609 3211425 TimTec1_005582 Oc1ccccc1/C=N/c2ccc3nc(SCC(=O)NCCOc4ccccc4)sc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N17 compound treatment 1.429 1.57 1.74 -0.267 -0.179 -0.17 0.0 0.00860182584269665 0.00350691360733426 0.9058 0.5183 1583377 TimTec1_005583 CC1CN(CN2C(=O)c3ccccc3C2=O)CC(C)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N18 compound treatment -0.167 -0.0293 -0.04 -0.125 -0.0372 -0.04 1.571 1.5796018258427 0.506509978853291 0.249 0.489 1137144 TimTec1_005584 Nc1nnc(CCN2CCCCC2)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N19 compound treatment 0.286 0.424 0.57 0.625 0.713 0.69 -0.333 -0.324398174157303 -0.132255220223104 0.6491 0.7192 3211426 TimTec1_005585 CC1=C(C(NC(=O)N1)c2ccc3OCOc3c2)C(=O)OCC(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N20 compound treatment 0.125 0.263 0.35 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.198 0.5634 3211427 TimTec1_005586 COc1cc(/C=C\2/S/C(=N/Cc3ccccc3)/N(Cc4ccccc4)C2=O)cc(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N21 compound treatment 3.083 3.22 2.18 0.641 0.729 0.71 3.545 3.5536018258427 0.663056355708494 2.0497 0.8588 3085538 TimTec1_005587 Cc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N22 compound treatment 1.25 1.39 1.66 0.125 0.213 0.21 0.286 0.294601825842697 0.120107424945189 1.145 0.684 1176605 TimTec1_005588 Fc1ccc(cc1)c2nc3c([nH]2)c4ccccc4c5ccccc35 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N23 mock treatment -0.8 -0.662 -0.89 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 -0.3901 -0.4292 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 N24 mock treatment 0.143 0.281 0.38 0.125 0.213 0.21 -0.25 -0.241398174157303 -0.0984166102893915 0.2788 0.6347 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O01 compound treatment -0.143 -0.00531 -0.01 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 -0.0444 -0.8392 1527225 TimTec1_005589 CCc1cc2c(=O)c(c3nc4ccccc4[nH]3)c(C)oc2cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O02 compound treatment 0.125 0.263 0.35 -0.111 -0.0232 -0.02 0.222 0.230601825842697 0.0940150028276267 0.2441 0.6701 3085541 TimTec1_005590 NC1=C(C#N)C2=CCSC[C@H]2[C@H](c3cccc(Cl)c3)C1(C#N)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O03 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.1685 0.4434 1190084 TimTec1_005591 CCOc1ccccc1C(=O)NCCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O04 compound treatment -0.125 0.0127 0.02 0.25 0.338 0.33 0.222 0.230601825842697 0.0940150028276267 0.2529 0.7422 1047189 TimTec1_005592 Clc1ccc(cc1)S(=O)(=O)N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O05 compound treatment 0.444 0.582 0.78 0.125 0.213 0.21 0.444 0.452601825842697 0.184523092047919 0.6744 0.8172 3211428 TimTec1_005593 CC(C)(C)OC(=O)C1CCC(CN1)C(=O)Oc2ccc3c4CCCCc4c(=O)oc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O06 compound treatment 1.875 2.01 1.9 1.889 1.98 1.35 0.111 0.119601825842697 0.0487609582174805 1.9044 0.8167 1652072 TimTec1_005594 COC(=O)C1C(C(C(=O)OC)C(C)(O)CC1=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O07 compound treatment 0.0 0.138 0.18 -0.167 -0.0792 -0.08 0.2 0.208601825842697 0.0850457327247149 0.1111 0.5126 3211429 TimTec1_005595 Clc1cccc(NC(=O)N=C2NCCCCCN2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O08 compound treatment 0.333 0.471 0.63 0.833 0.921 0.89 0.3 0.308601825842697 0.125815142283405 0.9507 0.8654 1649723 TimTec1_005596 CC(C)CN1C(=O)N(C(n2oc(=O)n(c3ccccc3)c2=O)C1(C)C)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O09 compound treatment -0.118 0.0197 0.03 0.364 0.452 0.44 -0.364 -0.355398174157303 -0.144893737186298 0.1841 0.3989 1511407 TimTec1_005597 CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O10 compound treatment -0.364 -0.226 -0.3 13.857 13.9 2.0 0.0 0.00860182584269665 0.00350691360733426 0.9845 0.4857 3085546 TimTec1_005598 Cc1ccccc1c2ccc3cccc(C)c3n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O11 compound treatment 0.417 0.555 0.74 0.0 0.0878 0.09 1.5 1.5086018258427 0.496834224667043 0.764 0.8522 3211430 TimTec1_005599 S(c1nnc[nH]1)c2nc3ccccc3nc2Sc4nnc[nH]4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O12 compound treatment -0.333 -0.195 -0.26 -0.364 -0.276 -0.27 -0.102 -0.0933981741573033 -0.0380778841425298 -0.3271 -0.8708 1067246 TimTec1_005600 COc1ccc(C)c2C(=O)CCCc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O13 compound treatment 0.571 0.709 0.95 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.6601 0.6829 1520144 TimTec1_005601 CC(NC(=O)OCc1ccccc1)C(=O)Oc2ccc3c(=O)c(coc3c2)c4ccc(F)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O14 compound treatment -0.125 0.0127 0.02 -0.143 -0.0552 -0.05 -0.083 -0.0743981741573033 -0.0303316963263787 -0.0386 -0.6051 1641803 TimTec1_005602 Clc1cc(OC(=O)C2CCCCC2)ccc1OC(=O)C3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O15 compound treatment 0.4 0.538 0.72 0.111 0.199 0.19 0.556 0.564601825842697 0.230184830753652 0.659 0.8461 3211431 TimTec1_005603 OC1=C(C#N)[C@@H]([C@H](C(=O)N1CCc2ccccc2)[n+]3ccccc3)c4ccc(Cl)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O16 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.222 0.230601825842697 0.0940150028276267 0.1398 0.6662 1578376 TimTec1_005604 Cc1cc(=O)oc2cc(OC(=O)c3cc4ccccc4o3)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O17 compound treatment 0.125 0.263 0.35 0.429 0.517 0.5 -0.111 -0.102398174157303 -0.041747131002812 0.4676 0.763 3211432 TimTec1_005605 CCc1nc(SC/C=C/c2ccccc2)c(C#N)cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O18 compound treatment 1.889 2.03 1.91 1.364 1.45 1.2 0.625 0.633601825842697 0.258315723349149 1.9416 0.8566 1218415 TimTec1_005606 CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(OCC(=O)N3CCCCC3)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O19 compound treatment 1.143 1.28 1.6 3.125 3.21 1.56 0.1 0.108601825842697 0.0442763231660246 1.8519 0.8277 1784221 TimTec1_005607 CCc1oc2ccccc2c1C(=O)CCN3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O20 compound treatment 0.182 0.32 0.43 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2979 0.6836 3085555 TimTec1_005608 Cc1c(Cl)cccc1NC2=NS(=O)(=O)c3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O21 compound treatment 4.273 4.41 2.34 0.273 0.361 0.35 0.625 0.633601825842697 0.258315723349149 1.7039 0.7149 1638741 TimTec1_005609 CC(C)NC(=O)C1CN(CCN1S(=O)(=O)c2ccccc2)S(=O)(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O22 compound treatment 0.273 0.411 0.55 -0.333 -0.245 -0.24 0.083 0.0916018258426967 0.0373455235410472 0.2015 0.3362 3211433 TimTec1_005610 COc1ccc(cc1)C(=O)CSc2nsc(SCC(=O)c3ccc(OC)cc3)c2C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O23 mock treatment -0.923 -0.785 -1.05 -0.417 -0.329 -0.32 0.0 0.00860182584269665 0.00350691360733426 -0.7881 -0.7183 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 O24 mock treatment -0.275 -0.137 -0.18 0.222 0.31 0.3 -0.069 -0.0603981741573034 -0.0246239789881621 0.053 0.1504 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P01 compound treatment 2.25 2.39 2.01 1.286 1.37 1.17 1.75 1.7586018258427 0.528884010387134 2.1407 0.8979 3085557 TimTec1_005611 Oc1ccc(Br)cc1/C=N/CC2CCCO2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P02 compound treatment 2.75 2.89 2.12 0.375 0.463 0.45 4.0 4.0086018258427 0.683195872886673 1.8774 0.8262 1175377 TimTec1_005612 Sc1nnc2c3ccccc3n(Cc4ccccc4)c2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P03 compound treatment -0.125 0.0127 0.02 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 -0.019 -0.3387 3211434 TimTec1_005613 Cc1ccccc1c2nnc3-c4ccccc4CC(C)(C)n23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P04 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.1103 0.5078 1673398 TimTec1_005614 CCCC1C(C2c3ccccc3C1c4ccccc24)C(=O)Nc5ccccc5OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P05 compound treatment 0.125 0.263 0.35 -0.4 -0.312 -0.3 -0.111 -0.102398174157303 -0.041747131002812 0.0041 0.0089 1642050 TimTec1_005615 N#Cc1ccc(cc1C#N)n2nnc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P06 compound treatment 3.875 4.01 2.3 3.727 3.81 1.63 0.25 0.258601825842697 0.10543043750406 2.3273 0.826 1492547 TimTec1_005616 CC1(C)CC(=O)c2cc(c3ccc(Br)cc3)n(CC(=O)O)c2C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P07 compound treatment 0.0 0.138 0.18 2.833 2.92 1.52 0.375 0.383601825842697 0.156392199452423 1.075 0.6978 3085561 TimTec1_005617 Oc1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P08 compound treatment 1.429 1.57 1.74 3.273 3.36 1.58 1.1 1.1086018258427 0.431307688867198 2.1647 0.9064 3211435 TimTec1_005618 CCOc1ccc2ccccc2c1/C=C/3\C(=O)NC(=S)N(C3=O)c4cccc(Cl)c4Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P09 compound treatment 2.3 2.44 2.02 2.7 2.79 1.5 1.909 1.9176018258427 0.546660017767646 2.3496 0.9119 3085562 TimTec1_005619 COc1cccc(c1)c2nnc(SCC(=O)NCCOc3ccccc3)n2c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P10 compound treatment -0.25 -0.112 -0.15 -0.154 -0.0662 -0.06 -0.091 -0.0823981741573033 -0.0335932490910739 -0.1431 -0.8585 3211436 TimTec1_005620 Cn1cnnc1SCN2C(=O)c3ccccc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P11 compound treatment 0.429 0.567 0.76 3.0 3.09 1.54 4.833 4.8416018258427 0.71287592607773 1.7408 0.9347 1443624 TimTec1_005621 CCOP(=O)(C)C1(CC1)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P12 compound treatment -0.056 0.0817 0.11 8.533 8.62 1.89 -0.091 -0.0823981741573033 -0.0335932490910739 1.135 0.5993 1354424 TimTec1_005622 CCN(CC)C(=O)C1(CC1)P(=O)(c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P13 compound treatment 0.556 0.694 0.93 0.222 0.31 0.3 0.125 0.133601825842697 0.0544686755556971 0.74 0.7581 1466364 TimTec1_005623 COCc1cc(C)c2c(n1)sc3c4nc5ccccc5n4c(C)nc32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P14 compound treatment -0.059 0.0787 0.11 4.778 4.87 1.72 0.1 0.108601825842697 0.0442763231660246 1.0776 0.6262 3211437 TimTec1_005624 C=CCN/1C(=O)/C(=C\c2cccs2)/S\C1=N\c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P15 compound treatment 1.0 1.14 1.52 0.25 0.338 0.33 1.0 1.0086018258427 0.411201009194237 1.3043 0.8106 1444037 TimTec1_005625 Nc1nc(CCc2ccccc2)c(C#N)c(N)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P16 compound treatment 2.857 2.99 2.14 0.571 0.659 0.64 2.0 2.0086018258427 0.556067194301071 1.9255 0.8364 3085567 TimTec1_005626 COc1ccc2NC(=O)/C(=C/3\SC(=S)NC3=O)/c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P17 compound treatment 2.111 2.25 1.97 2.0 2.09 1.37 0.667 0.675601825842697 0.275438875363799 2.09 0.8642 1603829 TimTec1_005627 Nc1nc(CSc2nc3ccccc3s2)nc(Nc4ccccc4)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P18 compound treatment 1.0 1.14 1.52 2.364 2.45 1.45 0.375 0.383601825842697 0.156392199452423 1.8031 0.8569 1171831 TimTec1_005628 Cc1ccc(Nc2nc(C)nc3c4ccccc4oc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P19 compound treatment 3.25 3.39 2.21 2.182 2.27 1.41 2.556 2.5646018258427 0.604057630094051 2.4388 0.9067 1524350 TimTec1_005629 COC(=O)c1ccc(NC(=O)Cn2nc(SC)n(N)c2=S)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P20 compound treatment 0.143 0.281 0.38 0.091 0.179 0.17 0.375 0.383601825842697 0.156392199452423 0.4069 0.9209 3211438 TimTec1_005630 CCOC(=O)/C=C/c1ccco1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P21 compound treatment 4.25 4.39 2.34 3.091 3.18 1.56 2.636 2.6446018258427 0.609877107934869 2.6024 0.9047 3211439 TimTec1_005631 CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P22 compound treatment 0.75 0.888 1.19 4.5 4.59 1.7 3.3 3.3086018258427 0.65068155771227 2.0402 0.9401 3085589 TimTec1_005632 COc1cc(/C=C\2/C(=NN(C2=O)c3ccc(Cl)c(c3)C(=O)O)C)ccc1OCC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P23 mock treatment -0.687 -0.549 -0.73 -0.611 -0.523 -0.51 -0.328 -0.319398174157303 -0.13021674974517 -0.7916 -0.8781 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2078 P24 mock treatment -0.676 -0.538 -0.72 -1.5 -1.41 -1.37 -0.4 -0.391398174157303 -0.159570724627427 -1.297 -0.835 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A01 compound treatment 0.167 0.305 0.41 0.1 0.188 0.18 3.712 3.7206018258427 0.670842148886383 0.7275 0.903 3211440 TimTec1_005633 CC(=O)n1cc(/C=c\2/sc3nc4c(C)c(C)ccc4n3c2=O)c(n1)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A02 compound treatment 0.143 0.281 0.38 1.2 1.29 1.14 0.7 0.708601825842697 0.288892780518166 1.0405 0.8441 3085592 TimTec1_005634 Cc1nc(N)sc1c2csc(Nc3cccc(Cl)c3)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A03 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 3211529 TimTec1_005635 CCC(=O)N1N=C(CC1(O)c2ccc(F)cc2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A04 compound treatment 0.571 0.709 0.95 0.7 0.788 0.76 0.125 0.133601825842697 0.0544686755556971 1.0188 0.8368 1419705 TimTec1_005636 CC1CCC(=C(C#N)C(=O)NCc2ccccc2)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A05 compound treatment 0.143 0.281 0.38 -0.111 -0.0232 -0.02 1.5 1.5086018258427 0.496834224667043 0.4905 0.7874 1732858 TimTec1_005637 Fc1ccc2C(=O)N(C3CCCCCCC3)C(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A06 compound treatment 0.429 0.567 0.76 0.364 0.452 0.44 0.25 0.258601825842697 0.10543043750406 0.7508 0.8521 3211530 TimTec1_005638 Fc1ccc(cc1)C2Nc3ccc(OC(F)(F)F)cc3C4C=CCC42 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A07 compound treatment 0.889 1.03 1.37 0.833 0.921 0.89 0.375 0.383601825842697 0.156392199452423 1.3974 0.85 1737054 TimTec1_005639 Nn1c(CO)nc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A08 compound treatment 0.571 0.709 0.95 -0.111 -0.0232 -0.02 0.111 0.119601825842697 0.0487609582174805 0.5621 0.5924 1175030 TimTec1_005640 CC(C)(O)c1cn2ccccc2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A09 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 0.25 0.258601825842697 0.10543043750406 0.1654 0.7795 1364286 TimTec1_005641 COc1ccc(cc1)C(CC#N)C2CCOC(C)(C)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A10 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.286 -0.277398174157303 -0.11309359773052 0.1865 0.4927 1357576 TimTec1_005642 O=C(NCCc1ccc(cc1)S(=O)(=O)N2CCCC2)c3cccs3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A11 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 -0.143 -0.134398174157303 -0.0547933420615929 0.0438 0.2197 3211531 TimTec1_005643 CNC(=S)N(C)/N=C\1/C(=O)N(Cc2c(Cl)cccc2Cl)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A12 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.0195 0.1536 3085598 TimTec1_005644 CCc1nn2c(C)cc(O)nc2c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A13 compound treatment -0.308 -0.17 -0.23 -0.333 -0.245 -0.24 -0.723 -0.714398174157303 -0.291255917501997 -0.4367 -0.9939 1530862 TimTec1_005645 C1Cc2c(C1)c3c(ccc4ccccc43)nc2c5cccs5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A14 compound treatment 0.5 0.638 0.85 3.8 3.89 1.64 1.556 1.5646018258427 0.504506474569214 1.7279 0.9035 1575017 TimTec1_005646 CC1CN(OC(O1)c2ccc3OCOc3c2)C(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A15 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 0.571 0.579601825842697 0.236300242187456 0.4159 0.9811 3085600 TimTec1_005647 OC(=O)C1CC(=O)N(Cc2ccccc2)/C(=N/c3ccc(F)cc3)/S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A16 compound treatment 0.375 0.513 0.69 0.25 0.338 0.33 0.375 0.383601825842697 0.156392199452423 0.6748 0.8704 1628881 TimTec1_005648 CCC(N)C1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A17 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.021 -0.0123981741573034 -0.0050546623999907 0.0826 0.4401 3085602 TimTec1_005649 FC(F)(F)c1cccc(NCn2c(=S)oc3ccc(Cl)cc23)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A18 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 -0.143 -0.134398174157303 -0.0547933420615929 0.0729 0.3793 1127153 TimTec1_005650 CC(C)c1ccccc1NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A19 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1348096 TimTec1_005651 CN(C)c1nc2n(C)c(=O)n(C)c(=O)c2n1CC(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A20 compound treatment -0.25 -0.112 -0.15 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.1597 -0.8041 1611764 TimTec1_005652 COC(=O)CCn1cc(F)c(N)nc1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A21 compound treatment 0.75 0.888 1.19 2.0 2.09 1.37 0.375 0.383601825842697 0.156392199452423 1.568 0.8609 1564099 TimTec1_005653 CN(C)N=Nc1ccc(cc1)S(=O)(=O)NC(=O)Cc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A22 compound treatment -0.429 -0.291 -0.39 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.273 -0.693 1394944 TimTec1_005654 C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1c4ccco4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A23 mock treatment -0.125 0.0127 0.02 1.5 1.59 1.24 -0.125 -0.116398174157303 -0.0474548483410286 0.6994 0.5627 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 A24 mock treatment -0.111 0.0267 0.04 0.25 0.338 0.33 1.0 1.0086018258427 0.411201009194237 0.4469 0.8485 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B01 compound treatment -0.286 -0.148 -0.2 0.0 0.0878 0.09 -0.333 -0.324398174157303 -0.132255220223104 -0.1417 -0.5601 3211532 TimTec1_005655 SC1=NC(=O)/C(=C\c2cccnc2)/S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B02 compound treatment 0.143 0.281 0.38 0.125 0.213 0.21 -0.222 -0.213398174157303 -0.0870011756129582 0.2854 0.6533 1491875 TimTec1_005656 COc1ccc(cc1)S(=O)(=O)NCCC2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B03 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.065 -0.0563981741573034 -0.0229932026058144 0.1421 0.6963 3085609 TimTec1_005657 Cc1nn(c(O)c1CCC#N)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B04 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.1339 0.6493 3211533 TimTec1_005658 FC(F)(F)C(NCC1(CC2CC3CC(C2)C1)C3)(NC(=O)c4ccccc4)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B05 compound treatment 0.286 0.424 0.57 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.2788 0.4896 3085612 TimTec1_005659 COc1cc(NC=C2C(=O)NC(=O)NC2=O)cc(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B06 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.047 0.5506 3085613 TimTec1_005660 Cc1cc(cc(C)c1O)C(O)(C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B07 compound treatment 0.0 0.138 0.18 1.375 1.46 1.2 0.25 0.258601825842697 0.10543043750406 0.8609 0.7055 3211534 TimTec1_005661 FC(F)(F)c1ccccc1C2C3=C(CCCC3=O)Nc4ccc5ncccc5c24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B08 compound treatment -0.455 -0.317 -0.42 -0.273 -0.185 -0.18 0.0 0.00860182584269665 0.00350691360733426 -0.3464 -0.7522 1339353 TimTec1_005662 CCc1ccc(cc1)C(=O)c2c(c(c3cc(ccn23)C(C)(C)C)S(=O)(=O)CC)S(=O)(=O)CC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B09 compound treatment -0.044 0.0937 0.13 -0.083 0.00483 0.0 -0.222 -0.213398174157303 -0.0870011756129582 0.0248 0.1624 1735427 TimTec1_005663 CC1(C)CC(=O)CC(C)(C)N1OC(=O)c2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B10 compound treatment 0.778 0.916 1.22 0.0 0.0878 0.09 0.286 0.294601825842697 0.120107424945189 0.8252 0.6693 1503527 TimTec1_005664 CCC(NC(=O)c1ccc(cc1)S(=O)(=O)N2CCOCC2)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B11 compound treatment 0.125 0.263 0.35 -0.052 0.0358 0.03 0.286 0.294601825842697 0.120107424945189 0.2921 0.7837 1555325 TimTec1_005665 CCOc1ccccc1NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B12 compound treatment 2.571 2.71 2.08 1.143 1.23 1.12 2.143 2.1516018258427 0.569857227649054 2.1759 0.8951 3085617 TimTec1_005666 COc1ccc(/C=N/n2c(=O)c(nn3cnnc23)C(C)(C)C)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B13 compound treatment 0.0 0.138 0.18 -0.375 -0.287 -0.28 -0.333 -0.324398174157303 -0.132255220223104 -0.1306 -0.3641 1402991 TimTec1_005667 Cc1ccc(Oc2cc(C#N)c(C#N)cc2n3nnc4ccccc34)cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B14 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.118 -0.109398174157303 -0.0446009896719203 0.0597 0.3099 3085619 TimTec1_005668 CC/N=C\1/S/C(=C/c2sccc2C)/C(=O)N1CC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B15 compound treatment -0.05 0.0877 0.12 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.2586 0.7441 1257857 TimTec1_005669 OC1=C(C(C#Cc2ccccc2)C3=C(O)CCCC3=O)C(=O)CCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B16 compound treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.1083 -0.6565 1631021 TimTec1_005670 COc1ccccc1N2CCN(CC2)S(=O)(=O)c3c(C)ccc4nsnc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B17 compound treatment 0.429 0.567 0.76 0.556 0.644 0.62 -0.25 -0.241398174157303 -0.0984166102893915 0.7405 0.751 1219783 TimTec1_005671 COc1ccc(cc1)N2C(=O)NC(=O)C(Cc3ccc(O)c(OC)c3)C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B18 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 -0.143 -0.134398174157303 -0.0547933420615929 0.2635 0.6946 3211535 TimTec1_005672 Cc1cc(NC(=O)NC(=O)c2ccc(F)cc2)n[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B19 compound treatment 0.125 0.263 0.35 0.077 0.165 0.16 0.222 0.230601825842697 0.0940150028276267 0.3492 0.8795 1033315 TimTec1_005673 Cc1cc(C)n(n1)C(=S)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B20 compound treatment 1.286 1.42 1.67 0.111 0.199 0.19 0.714 0.722601825842697 0.294600497856383 1.248 0.7294 3085624 TimTec1_005674 CSc1snc(O)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B21 compound treatment 2.0 2.14 1.94 0.0 0.0878 0.09 0.625 0.633601825842697 0.258315723349149 1.3185 0.6729 3211536 TimTec1_005675 CCc1ccc(cc1)C2=Nn3c(C)nnc3SC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B22 compound treatment 0.75 0.888 1.19 0.571 0.659 0.64 0.0 0.00860182584269665 0.00350691360733426 1.0554 0.7834 3085626 TimTec1_005676 O=C(Nc1cccc(c1)c2nnc(o2)c3ccco3)C(c4ccccc4)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B23 mock treatment -0.273 -0.135 -0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 -0.0239 -0.1153 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 B24 mock treatment 0.778 0.916 1.22 0.444 0.532 0.51 0.286 0.294601825842697 0.120107424945189 1.0734 0.805 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C01 compound treatment 0.25 0.388 0.52 1.222 1.31 1.15 -0.018 -0.00939817415730335 -0.00383158011322999 0.959 0.7621 1675170 TimTec1_005677 C(Oc1cccc(c1)c2nnc3ccc4ccccc4n23)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C02 compound treatment 0.75 0.888 1.19 0.0 0.0878 0.09 1.2 1.2086018258427 0.449727774190082 0.9938 0.7814 1346658 TimTec1_005678 Fc1ccccc1C2Nc3ccc4ccccc4c3C5C=CCC52 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C03 compound treatment 0.75 0.888 1.19 -0.111 -0.0232 -0.02 1.286 1.2946018258427 0.464383901072746 0.9403 0.7378 3085628 TimTec1_005679 COC(C)n1cc(Br)c(=O)[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C04 compound treatment 0.125 0.263 0.35 0.111 0.199 0.19 0.3 0.308601825842697 0.125815142283405 0.3865 0.9208 1681244 TimTec1_005680 Cc1cc(Oc2cc(C#N)c3ccccc3n2)ccc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C05 compound treatment 0.625 0.763 1.02 -0.167 -0.0792 -0.08 -0.067 -0.0583981741573034 -0.0238085907969882 0.5306 0.5189 3085667 TimTec1_005681 Fc1ccc2C(=O)N(N3CCOCC3)C(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C06 compound treatment 1.5 1.64 1.77 0.6 0.688 0.67 0.444 0.452601825842697 0.184523092047919 1.5121 0.7964 1270347 TimTec1_005682 Cn1c(=N)n(CC(=O)C2(CC3CC4CC(C3)C2)C4)c5ccccc15 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C07 compound treatment 0.25 0.388 0.52 0.1 0.188 0.18 0.3 0.308601825842697 0.125815142283405 0.4769 0.8463 1454435 TimTec1_005683 CSc1nc2-c3ccccc3CC(C)(C)c2c(=O)n1Cc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C08 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.2096 0.938 1371600 TimTec1_005684 Cc1ccc(cc1)C(=O)Cn2c(=N)n(C)c3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C09 compound treatment -0.538 -0.4 -0.54 -0.143 -0.0552 -0.05 -0.111 -0.102398174157303 -0.041747131002812 -0.3639 -0.6746 1605543 TimTec1_005685 CSC1=NC2(Cc3ccccc13)CCCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C10 compound treatment 2.6 2.74 2.09 0.778 0.866 0.84 0.4 0.408601825842697 0.166584551842096 1.7867 0.7914 1564745 TimTec1_005686 CC(C)(O)C#Cc1ccc(cc1)C(=O)NCC(c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C11 compound treatment 2.636 2.77 2.1 0.214 0.302 0.29 2.4 2.4086018258427 0.592011766230742 1.7214 0.7829 3085653 TimTec1_005687 O=C(Nc1ccccc1)OCC23COC(N3C(OC2)c4ccccc4)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C12 compound treatment -0.172 -0.0343 -0.05 4.875 4.96 1.72 -0.111 -0.102398174157303 -0.041747131002812 0.9446 0.5477 1696532 TimTec1_005688 O=C1N(C(Nc2ccccc12)c3cccs3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C13 compound treatment 0.222 0.36 0.48 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.3908 0.7545 3211537 TimTec1_005689 Cc1ccc(/N=C/2\NC(=O)C(Cc3cccc(c3)C(F)(F)F)S2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C14 compound treatment 0.25 0.388 0.52 -0.125 -0.0372 -0.04 0.556 0.564601825842697 0.230184830753652 0.4113 0.7239 1190215 TimTec1_005690 CC(C1Nc2ccccc2C(=O)N1c3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C15 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.0066 0.1001 1378935 TimTec1_005691 CCOC(=O)c1c(NC(=O)CSc2ncccn2)sc3CCCc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C16 compound treatment 0.375 0.513 0.69 0.111 0.199 0.19 0.222 0.230601825842697 0.0940150028276267 0.5611 0.7814 1327450 TimTec1_005692 CCC(=O)Nc1nonc1c2nc3ccccc3n2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C17 compound treatment 0.125 0.263 0.35 4.0 4.09 1.65 5.7 5.7086018258427 0.736895406157481 1.5835 0.8582 3211622 TimTec1_005693 CCC(=O)NC(Nc1sc2CCCCc2c1C#N)(C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C18 compound treatment 1.125 1.26 1.59 1.091 1.18 1.09 -0.125 -0.116398174157303 -0.0474548483410286 1.5236 0.7884 1168333 TimTec1_005694 CC(C)CCN1NC2(CCCCC2)NC1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C19 compound treatment 0.2 0.338 0.45 0.0 0.0878 0.09 -0.333 -0.324398174157303 -0.132255220223104 0.2334 0.4882 3211623 TimTec1_005695 CN1C2=C(C(NC1=O)c3ccccc3)C(=O)N(C2)c4ccc(C)c(C)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C20 compound treatment 2.25 2.39 2.01 4.3 4.39 1.68 0.889 0.897601825842697 0.365946964584091 2.3412 0.8854 1532646 TimTec1_005696 Cn1nccc1C(=O)NCCN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C21 compound treatment -1.0 -0.862 -1.15 -0.733 -0.645 -0.62 -0.385 -0.376398174157303 -0.153455313193623 -1.1148 -0.8445 1534811 TimTec1_005697 COc1c(O)ccc2c(OC)c3ccoc3nc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C22 compound treatment 0.778 0.916 1.22 -0.455 -0.367 -0.36 -0.364 -0.355398174157303 -0.144893737186298 0.4178 0.3257 3085660 TimTec1_005698 Cn1c2ccccc2c3nnc(SCc4ccc(F)cc4Cl)nc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C23 mock treatment -0.214 -0.0763 -0.1 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0078 -0.0585 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 C24 mock treatment -0.062 0.0757 0.1 0.643 0.731 0.71 0.0 0.00860182584269665 0.00350691360733426 0.469 0.6561 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D01 compound treatment 0.5 0.638 0.85 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.6053 0.6927 3211624 TimTec1_005699 CC1CN=C(S1)N(C(=O)Nc2ccccc2)c3ccc(OC(F)(F)F)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D02 compound treatment 1.182 1.32 1.62 -0.143 -0.0552 -0.05 0.545 0.553601825842697 0.225700195702196 1.0364 0.6322 3085662 TimTec1_005700 C(Sc1ncn[nH]1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D03 compound treatment 1.375 1.51 1.72 0.75 0.838 0.81 -0.125 -0.116398174157303 -0.0474548483410286 1.4314 0.7541 3211625 TimTec1_005701 Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)/C(=N/c4ccccc4)/S2)c(C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D04 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.9553 0.6268 3085663 TimTec1_005702 FC(F)(F)C(NCCc1c[nH]c2ccccc12)(NC(=O)c3ccccc3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D05 compound treatment 0.778 0.916 1.22 0.556 0.644 0.62 0.0 0.00860182584269665 0.00350691360733426 1.0687 0.778 3211626 TimTec1_005703 CCC1(C)OC(=Nc2ccccc21)c3ccc(Br)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D06 compound treatment 0.9 1.04 1.39 4.889 4.98 1.72 0.714 0.722601825842697 0.294600497856383 1.9667 0.8808 1384761 TimTec1_005704 Oc1ccc(NC2=C(C(=O)c3ccccc3C2=O)n4nnc5ccccc45)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D07 compound treatment 2.5 2.64 2.07 6.6 6.69 1.82 2.75 2.7586018258427 0.617787756398035 2.6008 0.9214 1725838 TimTec1_005705 CSc1ccc(cc1)C2C3=C(CCCC3=O)Nc4ccc5ccccc5c24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D08 compound treatment 0.714 0.852 1.14 3.545 3.63 1.61 0.125 0.133601825842697 0.0544686755556971 1.6182 0.8204 1630880 TimTec1_005706 Cn1c(nn(C2CC(=O)C3OCC2O3)c1=S)c4ccco4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D09 compound treatment 0.714 0.852 1.14 0.385 0.473 0.46 0.182 0.190601825842697 0.0777072390041506 0.9665 0.7861 1339859 TimTec1_005707 COc1cc2ccccc2cc1C(=O)NCCC3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D10 compound treatment -0.083 0.0547 0.07 -0.25 -0.162 -0.16 -0.333 -0.324398174157303 -0.132255220223104 -0.1248 -0.5727 1488964 TimTec1_005708 CC(C)(C)c1ccc(cc1)C23OC(=O)C(C)(C)C3OC(=O)C2(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D11 compound treatment 3.316 3.45 2.22 4.765 4.85 1.72 3.667 3.6756018258427 0.668792154393281 2.6581 0.9217 1458934 TimTec1_005709 C1CN(CCN1)C2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D12 compound treatment 0.048 0.186 0.25 2.367 2.45 1.45 0.938 0.946601825842697 0.385923975267849 1.2012 0.7916 3211627 TimTec1_005710 O=C/1NC(=S)N\C1=C\c2cc3ccccc3nc2N4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D13 compound treatment 0.455 0.593 0.79 0.222 0.31 0.3 0.556 0.564601825842697 0.230184830753652 0.7635 0.8697 1617853 TimTec1_005711 Cc1cccc(C)c1NC(=O)C2(CCCC2)N(Cc3ccccc3)C(=O)c4ccc(cc4)n5cnnn5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D14 compound treatment 1.875 2.01 1.9 0.875 0.963 0.93 -0.2 -0.191398174157303 -0.0780319055100464 1.5916 0.7507 1422235 TimTec1_005712 Brc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D15 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.4304 0.7415 3211628 TimTec1_005713 CCN(CC)c1ccc(cc1)C2(NN(C(=C2C#N)N)c3ccccc3)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D16 compound treatment -0.222 -0.0843 -0.11 0.25 0.338 0.33 -0.034 -0.0253981741573034 -0.0103546856426204 0.1178 0.3404 3085673 TimTec1_005714 C/C(=N\c1ccccc1)/C2=C(O)C=C(CC2c3ccco3)c4ccco4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D17 compound treatment 3.875 4.01 2.3 -0.4 -0.312 -0.3 0.0 0.00860182584269665 0.00350691360733426 1.1536 0.498 3211629 TimTec1_005715 Fc1ccc(CCN2C(=O)NC(=O)/C(=C\c3cccc4ccccc34)/C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D18 compound treatment 3.111 3.25 2.19 2.0 2.09 1.37 0.0 0.00860182584269665 0.00350691360733426 2.0568 0.7968 1524909 TimTec1_005716 COc1ccccc1c2nnc(o2)c3ccccc3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D19 compound treatment 1.455 1.59 1.75 1.615 1.7 1.28 1.1 1.1086018258427 0.431307688867198 1.996 0.9039 3211630 TimTec1_005717 COc1cccc(c1)c2cc(nc(SC3CC(=O)C4OCC3O4)n2)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D20 compound treatment 0.714 0.852 1.14 0.091 0.179 0.17 0.875 0.883601825842697 0.360239247245874 0.9653 0.8 3085676 TimTec1_005718 FC(F)(F)c1cccc(c1)N2C(=O)CC(Cc3ccccc3)C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D21 compound treatment -0.417 -0.279 -0.37 0.222 0.31 0.3 0.636 0.644601825842697 0.262800358400605 0.1094 0.2002 3211631 TimTec1_005719 CC1(C)OC(=O)C(=Cc2cccn2c3ccc(cc3)S(=O)(=O)N)C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D22 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 0.462 0.470601825842697 0.191861585768484 0.0732 0.2837 3085679 TimTec1_005720 Cc1cccc2nc(=S)n(C(=O)c3ccc(F)cc3)n12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D23 mock treatment 0.15 0.288 0.38 0.167 0.255 0.25 -0.409 -0.400398174157303 -0.163239971487709 0.2702 0.557 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 D24 mock treatment -0.35 -0.212 -0.28 -0.451 -0.363 -0.35 2.0 2.0086018258427 0.556067194301071 -0.0458 -0.064 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E01 compound treatment -0.111 0.0267 0.04 -0.2 -0.112 -0.11 0.013 0.0216018258426967 0.008806936849964 -0.037 -0.3229 3211632 TimTec1_005721 Cc1cc(F)c(F)c(C(=O)n2ccnc2)c1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E02 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.083 0.0916018258426967 0.0373455235410472 0.1149 0.6073 1584802 TimTec1_005722 O=C(CSc1ccccc1)Nc2c(oc3ccccc23)C(=O)C4CC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E03 compound treatment -0.143 -0.00531 -0.01 -0.111 -0.0232 -0.02 0.429 0.437601825842697 0.178407680614116 0.086 0.4776 3211633 TimTec1_005723 COCc1cc(C)nc2sc(C(=O)OC)c(N)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E04 compound treatment -0.029 0.109 0.15 1.2 1.29 1.14 -0.101 -0.0923981741573034 -0.0376701900469429 0.7192 0.6265 3211634 TimTec1_005724 CC(C)COC(=O)C1=C(C)Nc2cc(ccc2S1)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E05 compound treatment 0.0 0.138 0.18 0.273 0.361 0.35 23.1 23.1086018258427 0.88157785303873 0.817 0.8457 3085682 TimTec1_005725 Fc1ccc(COc2ccccc2/C=C\3/C(=O)NC(=O)N(CC=C)C3=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E06 compound treatment 0.0 0.138 0.18 -0.154 -0.0662 -0.06 0.375 0.383601825842697 0.156392199452423 0.1596 0.6386 3211635 TimTec1_005726 CN(C)c1ccc(/C=C\2/Oc3c(ccc(O)c3O)C2=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E07 compound treatment 0.375 0.513 0.69 0.231 0.319 0.31 0.125 0.133601825842697 0.0544686755556971 0.6054 0.8033 3211636 TimTec1_005727 CCn/1c(cs\c1=N\c2cc(OC)c(Cl)cc2OC)c3ccc(F)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E08 compound treatment 1.0 1.14 1.52 0.286 0.374 0.36 0.0 0.00860182584269665 0.00350691360733426 1.0891 0.6966 1668810 TimTec1_005728 N=C1OC23CCCCC3C(C#N)(C#N)C1(C#N)C(Cc4ccccc4)O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E09 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.0953 0.5141 1468867 TimTec1_005729 NS(=O)(=O)c1ccc(N=NN2CCCCCC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E10 compound treatment 0.111 0.249 0.33 -0.125 -0.0372 -0.04 -0.049 -0.0403981741573034 -0.016470097076424 0.1616 0.4828 1221615 TimTec1_005730 CCc1ccc2cc(cn2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E11 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.0774 0.404 3211637 TimTec1_005731 CC1SC(N(C1=O)c2ccccc2)c3ccc(Br)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E12 compound treatment -0.333 -0.195 -0.26 -0.222 -0.134 -0.13 -0.4 -0.391398174157303 -0.159570724627427 -0.3179 -0.9562 1203111 TimTec1_005732 Cc1cc(C(=O)O)c(C#N)c(N)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E13 compound treatment -0.222 -0.0843 -0.11 0.273 0.361 0.35 -0.256 -0.247398174157303 -0.100862774862913 0.0784 0.206 3211638 TimTec1_005733 NC(=NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E14 compound treatment -0.143 -0.00531 -0.01 0.875 0.963 0.93 0.8 0.808601825842697 0.329662190076857 0.7245 0.7326 3085709 TimTec1_005734 Cc1nc2ccccc2c(=O)n1c3ccc4OC(F)(F)Oc4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E15 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.3487 0.6068 3085711 TimTec1_005735 C/C(=C/C(=O)C1CC1)/C2CC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E16 compound treatment 0.429 0.567 0.76 4.1 4.19 1.66 0.273 0.281601825842697 0.114807401702559 1.4641 0.7994 1198283 TimTec1_005736 CC(C(=O)Nc1ccc2OCCOc2c1)n3nnc(n3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E17 compound treatment 0.5 0.638 0.85 1.636 1.72 1.28 0.455 0.463601825842697 0.189007727099375 1.3414 0.8648 1200453 TimTec1_005737 CC1=C(C(C2=C(CC(C)(C)CC2=O)N1)c3ccc4OCOc4c3)C(=O)Nc5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E18 compound treatment 0.0 0.138 0.18 0.667 0.755 0.73 -0.125 -0.116398174157303 -0.0474548483410286 0.5008 0.6632 1488913 TimTec1_005738 CCCc1cc(O)nc(SCC(=O)N2c3ccccc3Sc4ccccc24)n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E19 compound treatment 0.286 0.424 0.57 0.444 0.532 0.51 0.0 0.00860182584269665 0.00350691360733426 0.6263 0.8182 1378082 TimTec1_005739 CCOC(=O)C1(CCN(CC1)C(=O)c2ccccc2O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E20 compound treatment -0.125 0.0127 0.02 -0.053 0.0348 0.03 0.0 0.00860182584269665 0.00350691360733426 0.0313 0.8253 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E21 compound treatment 0.889 1.03 1.37 0.222 0.31 0.3 0.286 0.294601825842697 0.120107424945189 1.0349 0.734 1315806 TimTec1_005741 CC(=O)Oc1ccc(C)cc1n2nc3ccccc3n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E22 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.1685 0.4434 3085715 TimTec1_005742 COc1ccccc1N/C=C/2\C(=O)NC(=O)N(C2=O)c3ccccc3OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E23 mock treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 0.222 0.230601825842697 0.0940150028276267 -0.0266 -0.1446 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 E24 mock treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 0.154 0.162601825842697 0.0662918043277173 0.0393 0.2883 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F01 compound treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0139 -0.0987 1415787 TimTec1_005743 O=C(Cn1nnc(n1)c2ccc3OCOc3c2)N4CCOCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F02 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.25 -0.241398174157303 -0.0984166102893915 0.1684 0.5742 1291024 TimTec1_005744 Cc1[nH]c2ccccc2c1CCNC(=O)c3cc4cc(Br)ccc4oc3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F03 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 -0.222 -0.213398174157303 -0.0870011756129582 0.1672 0.5967 3085718 TimTec1_005745 FC(F)(F)c1nnc(S)n1/N=C/c2ccc(Cl)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F04 compound treatment 0.857 0.995 1.33 1.111 1.2 1.1 -0.222 -0.213398174157303 -0.0870011756129582 1.3538 0.7829 1647381 TimTec1_005746 CC1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(=O)NCc3ccco3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F05 compound treatment 0.571 0.709 0.95 1.75 1.84 1.31 -0.222 -0.213398174157303 -0.0870011756129582 1.2546 0.7739 1416263 TimTec1_005747 Cc1c(NC(=O)C2CCCC2)c(=O)n(c3ccccc3)n1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F06 compound treatment 1.143 1.28 1.6 0.909 0.997 0.97 1.625 1.6336018258427 0.513550442571641 1.7788 0.917 3211747 TimTec1_005748 Cc1cc(S)c2n(Cc3ccc(Cl)cc3Cl)nc[n+]2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F07 compound treatment -0.25 -0.112 -0.15 -0.3 -0.212 -0.21 -0.125 -0.116398174157303 -0.0474548483410286 -0.2327 -0.899 1581088 TimTec1_005749 Fc1cccc(Cl)c1C2N3CCCCN23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F08 compound treatment -0.286 -0.148 -0.2 0.1 0.188 0.18 -0.083 -0.0743981741573033 -0.0303316963263787 -0.027 -0.0996 1406168 TimTec1_005750 COC(=O)c1ccc(CSc2nnc3c4ccccc4n(C)c3n2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F09 compound treatment -0.444 -0.306 -0.41 -0.25 -0.162 -0.16 -0.25 -0.241398174157303 -0.0984166102893915 -0.3839 -0.8541 3211748 TimTec1_005751 Cc1cc(C)c(c(C)c1)n2nnnc2SCC(=O)Nc3nn(nc3C(=O)N)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F10 compound treatment -0.125 0.0127 0.02 0.857 0.945 0.91 0.0 0.00860182584269665 0.00350691360733426 0.54 0.5902 3087784 TimTec1_005752 CC1(NC(C2C1C(=O)N(C2=O)c3ccccc3)c4cc(Br)ccc4O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F11 compound treatment -0.176 -0.0383 -0.05 -0.25 -0.162 -0.16 0.25 0.258601825842697 0.10543043750406 -0.0594 -0.3029 3211749 TimTec1_005753 N#CCC1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F12 compound treatment 1.25 1.39 1.66 0.429 0.517 0.5 0.875 0.883601825842697 0.360239247245874 1.4536 0.8221 1605647 TimTec1_005754 COc1ccc(cc1OC)C2C(Oc3ccc(Cl)cc3C)C(=O)N2c4ccc(C)c(C)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F13 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 -0.125 -0.116398174157303 -0.0474548483410286 0.048 0.2432 3087785 TimTec1_005755 C[S+](C)c1c(O)n(c2ccccc2F)c(=O)[nH]c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F14 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 0.0176 0.0729 1201797 TimTec1_005756 Fc1cc(Cl)c(cc1F)C(=O)NC2C3CC4CC(C3)CC2C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F15 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 -0.0118 -0.0907 1326307 TimTec1_005757 CC(Sc1nc(N)cc(N)n1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F16 compound treatment -0.25 -0.112 -0.15 -0.222 -0.134 -0.13 -0.125 -0.116398174157303 -0.0474548483410286 -0.1891 -0.9263 1664927 TimTec1_005758 C=CCn1c2ccccc2c3nnc(SCc4ccc5nonc5c4)nc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F17 compound treatment 0.143 0.281 0.38 0.25 0.338 0.33 0.625 0.633601825842697 0.258315723349149 0.5546 0.989 3087786 TimTec1_005759 CC(Nc1nc(F)cc(=O)[nH]1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F18 compound treatment 0.857 0.995 1.33 0.125 0.213 0.21 -0.146 -0.137398174157303 -0.0560164243483536 0.8543 0.6344 3211750 TimTec1_005760 CCOC(=O)/C=C/1\NC(C)(C)Cc2cc(OC)c(O)cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F19 compound treatment 0.0 0.138 0.18 0.2 0.288 0.28 -0.333 -0.324398174157303 -0.132255220223104 0.1908 0.5312 3211751 TimTec1_005761 O=C(CSc1nnnn1c2ccccc2)NCCC3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F20 compound treatment -0.25 -0.112 -0.15 0.1 0.188 0.18 0.111 0.119601825842697 0.0487609582174805 0.0465 0.193 3087787 TimTec1_005762 CC1SC2(CCCCC2)N(C1=O)c3cc(C)cc(C)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F21 compound treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0996 -0.3627 3211752 TimTec1_005763 CC(=O)NC(NCCC1(CC2CC3CC(C2)C1)C3)(C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F22 compound treatment 0.444 0.582 0.78 0.125 0.213 0.21 -0.429 -0.420398174157303 -0.171393853399447 0.469 0.5702 1523330 TimTec1_005764 O=C(Oc1ccc(cc1)N(C(=O)c2ccccc2)S(=O)(=O)c3cccs3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F23 mock treatment 0.053 0.191 0.25 -0.125 -0.0372 -0.04 -0.25 -0.241398174157303 -0.0984166102893915 0.0696 0.2524 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 F24 mock treatment 0.5 0.638 0.85 -0.067 0.0208 0.02 -0.135 -0.126398174157303 -0.0515317892968977 0.474 0.5549 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G01 compound treatment 1.25 1.39 1.66 -0.1 -0.0122 -0.01 2.667 2.6756018258427 0.612071430886632 1.3033 0.7378 3087788 TimTec1_005765 Fc1ccccc1c2nnc3ccc(cn23)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G02 compound treatment 1.0 1.14 1.52 0.286 0.374 0.36 0.333 0.341601825842697 0.139269047437773 1.1674 0.7438 3211753 TimTec1_005766 CN1C(=O)N(C)C2(N=C3SCC(=O)N3NC12c4ccccc4)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G03 compound treatment 1.0 1.14 1.52 -0.125 -0.0372 -0.04 -0.143 -0.134398174157303 -0.0547933420615929 0.8256 0.5424 1444799 TimTec1_005767 OC1=C(C(N(C1=O)c2cccnc2)c3ccccc3)C(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G04 compound treatment 0.375 0.513 0.69 -0.222 -0.134 -0.13 0.222 0.230601825842697 0.0940150028276267 0.375 0.5327 1457617 TimTec1_005768 O=C(N1N=CCC1c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G05 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.1 -0.0913981741573034 -0.037262495951356 0.064 0.3346 1406350 TimTec1_005769 Clc1ccccc1C(=O)Nc2ccc3nc(SCC(=O)N4CCc5ccccc45)sc3c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G06 compound treatment 1.714 1.85 1.85 2.778 2.87 1.51 -0.25 -0.241398174157303 -0.0984166102893915 1.8845 0.788 1302719 TimTec1_005770 COC(=O)c1ccccc1NCNc2ccccc2C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G07 compound treatment 1.375 1.51 1.72 -0.1 -0.0122 -0.01 0.7 0.708601825842697 0.288892780518166 1.1504 0.6613 1261268 TimTec1_005771 CCCC(=C1C(=O)NC(=O)NC1=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G08 compound treatment 2.4 2.54 2.05 3.625 3.71 1.62 2.25 2.2586018258427 0.579461528097461 2.4496 0.9169 1028239 TimTec1_005772 S=c1sscc1c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G09 compound treatment -1.187 -1.05 -1.4 -0.708 -0.62 -0.6 -0.5 -0.491398174157303 -0.200340134186117 -1.2722 -0.8267 3211754 TimTec1_005773 CCOC(=O)Cc1nc(C)cs1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G10 compound treatment -0.3 -0.162 -0.22 -0.6 -0.512 -0.5 -0.462 -0.453398174157303 -0.184847758553815 -0.5183 -0.9061 1366551 TimTec1_005774 CCC1C(OC(=O)C(C)(C)C1=O)c2cccc(Br)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G11 compound treatment -0.4 -0.262 -0.35 -0.333 -0.245 -0.24 -0.222 -0.213398174157303 -0.0870011756129582 -0.3897 -0.9016 3087789 TimTec1_005775 CC(=O)OC(C)(C)C#CCN1CCCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G12 compound treatment -0.3 -0.162 -0.22 -0.429 -0.341 -0.33 -0.2 -0.191398174157303 -0.0780319055100464 -0.361 -0.8962 3211755 TimTec1_005776 O=C/1Nc2ccccc2\C1=C/3\NC(=S)N(C3=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G13 compound treatment -0.143 -0.00531 -0.01 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.1091 0.5661 3087790 TimTec1_005777 CCOC1=NOC2C3CCC(C3)C21 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G14 compound treatment 0.778 0.916 1.22 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.7284 0.5932 3211756 TimTec1_005778 COc1ccc(cc1)C2OCC(C)(CO2)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G15 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 -0.3 -0.291398174157303 -0.118801315068737 0.2109 0.5677 3087791 TimTec1_005779 Nc1ccc(OC(F)(F)F)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G16 compound treatment 0.556 0.694 0.93 0.1 0.188 0.18 0.111 0.119601825842697 0.0487609582174805 0.6685 0.7065 1233416 TimTec1_005780 C(Sc1nnnn1c2ccc3OCOc3c2)C4CC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G17 compound treatment 0.0 0.138 0.18 0.556 0.644 0.62 0.111 0.119601825842697 0.0487609582174805 0.4943 0.7584 1922264 TimTec1_005781 CC1(C)COC(O)(CC1=O)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G18 compound treatment 1.714 1.85 1.85 -0.222 -0.134 -0.13 0.778 0.786601825842697 0.320692919973945 1.1776 0.6261 1589793 TimTec1_005782 CCc1ccc(cc1)C2Nc3ccccc3C(=O)N2c4ccc(cc4)N(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G19 compound treatment 0.222 0.36 0.48 0.1 0.188 0.18 1.667 1.6756018258427 0.518847505010571 0.6822 0.934 3087792 TimTec1_005783 CSC1=NC2C(N1)N(C)C(=O)N2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G20 compound treatment 6.714 6.85 2.54 3.0 3.09 1.54 0.0 0.00860182584269665 0.00350691360733426 2.3584 0.7941 1362774 TimTec1_005784 N=C1OC23CCCCC3C(C#N)(C#N)C1(C#N)C(O2)c4cccnc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G21 compound treatment -0.967 -0.829 -1.11 -0.556 -0.468 -0.45 -0.462 -0.453398174157303 -0.184847758553815 -1.0085 -0.8322 3087793 TimTec1_005785 O=C(Oc1ccc(cc1)c2cnc3ccccc3n2)/C=C/c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G22 compound treatment 2.889 3.03 2.15 -0.175 -0.0872 -0.08 0.5 0.508601825842697 0.207353961400786 1.3105 0.6071 1511555 TimTec1_005786 Clc1ccc2oc(=O)n(C(=O)NC3CCCCC3)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G23 mock treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.25 -0.241398174157303 -0.0984166102893915 -0.0133 -0.0564 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 G24 mock treatment -0.929 -0.791 -1.06 0.083 0.171 0.17 -0.1 -0.0913981741573034 -0.037262495951356 -0.5367 -0.501 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H01 compound treatment -0.25 -0.112 -0.15 1.125 1.21 1.11 0.125 0.133601825842697 0.0544686755556971 0.5845 0.5221 1788039 TimTec1_005787 Fc1ccccc1c2nnn(CC(=O)N3CCCCC3)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H02 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 -0.098 -0.0893981741573033 -0.0364471077601822 0.9061 0.5947 1578958 TimTec1_005788 COc1ccc(Cl)cc1S(=O)(=O)N2CCN(CC2)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H03 compound treatment 1.889 2.03 1.91 -0.286 -0.198 -0.19 0.857 0.865601825842697 0.35290075352531 1.1939 0.6127 3087794 TimTec1_005789 COc1cc2CC(C)(C)N=C(NC(C)C(=O)O)c2cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H04 compound treatment 0.125 0.263 0.35 0.167 0.255 0.25 -0.111 -0.102398174157303 -0.041747131002812 0.3211 0.7447 3087795 TimTec1_005790 NCCN1C(=O)S/C(=C/c2cccs2)/C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H05 compound treatment 4.778 4.92 2.39 1.889 1.98 1.35 -0.143 -0.134398174157303 -0.0547933420615929 2.1287 0.7746 1701075 TimTec1_005791 CCn1c(=N)n(CC(=O)c2cccs2)c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H06 compound treatment 3.444 3.58 2.24 5.727 5.81 1.78 1.0 1.0086018258427 0.411201009194237 2.5551 0.8851 1332043 TimTec1_005792 COC(=O)NC1CSCC1OC(=O)CCCN2C(=O)c3ccccc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H07 compound treatment 0.286 0.424 0.57 -0.5 -0.412 -0.4 -0.222 -0.213398174157303 -0.0870011756129582 0.0463 0.0664 3087798 TimTec1_005793 COc1nsc(SC)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H08 compound treatment 1.143 1.28 1.6 3.909 4.0 1.65 0.0 0.00860182584269665 0.00350691360733426 1.8776 0.8173 1015156 TimTec1_005794 COc1ccc(Cl)cc1NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H09 compound treatment 0.065 0.203 0.27 1.2 1.29 1.14 1.0 1.0086018258427 0.411201009194237 1.0509 0.8475 1397048 TimTec1_005795 COc1cc2ccccc2cc1C(=O)NC(C)Cc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H10 compound treatment 6.4 6.54 2.52 3.571 3.66 1.61 4.25 4.2586018258427 0.69295731195508 2.7848 0.9073 3087801 TimTec1_005796 CC1(C)CC(=O)C2=C(C1)N(C(=C(C#N)C2c3ccsc3)N)c4c(F)cccc4F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H11 compound treatment -0.583 -0.445 -0.6 7.813 7.9 1.87 -0.04 -0.0313981741573034 -0.0128008502161419 0.7267 0.3709 1338227 TimTec1_005797 COc1ccc(NC(=O)c2cnn(c2NC(=O)c3ccccc3F)c4ccccc4)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H12 compound treatment 1.043 1.18 1.55 1.447 1.53 1.23 0.446 0.454601825842697 0.185338480239093 1.7072 0.8615 1493728 TimTec1_005798 C1Oc2ccc(cc2O1)c3cc4ccccn4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H13 compound treatment 0.125 0.263 0.35 1.4 1.49 1.21 1.625 1.6336018258427 0.513550442571641 1.1978 0.8804 1440128 TimTec1_005799 COc1cc(NC(=O)NC2(CC2)c3ccccc3)c(OC)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H14 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 -0.111 -0.102398174157303 -0.041747131002812 0.0513 0.2617 1272978 TimTec1_005800 Cc1cc(NS(=O)(=O)c2ccccc2)cc(c1O)S(=O)(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H15 compound treatment 1.5 1.64 1.77 0.0 0.0878 0.09 0.375 0.383601825842697 0.156392199452423 1.1604 0.6529 3211757 TimTec1_005801 Cc1cc(Cl)nc(NN)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H16 compound treatment -0.222 -0.0843 -0.11 -0.286 -0.198 -0.19 -0.286 -0.277398174157303 -0.11309359773052 -0.2411 -0.9661 1520603 TimTec1_005802 Cn1c2ccc(Br)cc2c3nnc(SCc4ccc5nonc5c4)nc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H17 compound treatment -0.176 -0.0383 -0.05 -0.4 -0.312 -0.3 -0.143 -0.134398174157303 -0.0547933420615929 -0.2357 -0.7569 1486800 TimTec1_005803 CN(C)CP(=O)(O)CCn1c2ccccc2c3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H18 compound treatment 4.5 4.64 2.37 5.917 6.0 1.79 1.75 1.7586018258427 0.528884010387134 2.7034 0.8974 1194716 TimTec1_005804 OC(=O)C1Sc2c(sc(=O)n2Cc3ccccc3)C4C1C(=O)Oc5ccccc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H19 compound treatment 0.8 0.938 1.25 0.6 0.688 0.67 0.222 0.230601825842697 0.0940150028276267 1.1625 0.8172 1203354 TimTec1_005805 Nc1nnc(CCCn2c(=O)oc3ccccc23)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H20 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.2416 0.6244 3087859 TimTec1_005806 CC/N=C\1/S/C(=C/c2ccc(o2)c3ccc(F)cc3)/C(=O)N1CC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H21 compound treatment 3.4 3.54 2.23 -0.364 -0.276 -0.27 -0.308 -0.299398174157303 -0.122062867833432 1.0638 0.4725 1544104 TimTec1_005807 CN(C)c1ccc(cc1)C2OC(=O)C(C)(C)C(=O)C2(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H22 compound treatment 2.667 2.8 2.1 2.929 3.02 1.54 2.563 2.5716018258427 0.604576101145322 2.4499 0.9164 3211853 TimTec1_005808 CCCn1c2ccccc2c3nnc(SCC(=O)NCc4ccc5OCOc5c4)nc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H23 mock treatment -0.154 -0.0163 -0.02 0.131 0.219 0.21 -0.16 -0.151398174157303 -0.0617241416865702 0.0741 0.3342 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 H24 mock treatment -0.5 -0.362 -0.48 -1.194 -1.11 -1.07 -0.219 -0.210398174157303 -0.0857780933261975 -0.9475 -0.8039 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I01 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 -0.367 -0.358398174157303 -0.146116819473059 -0.1219 -0.5393 1315061 TimTec1_005809 CCOC1(C)N(Nc2ccccc2C(=O)CC)c3ccccc3C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I02 compound treatment -0.143 -0.00531 -0.01 0.125 0.213 0.21 -0.222 -0.213398174157303 -0.0870011756129582 0.0647 0.2889 1011005 TimTec1_005810 OC(=O)CSc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I03 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 -0.125 -0.116398174157303 -0.0474548483410286 0.2677 0.7077 3211854 TimTec1_005811 CC1(C)OC(=O)N(Nc2ccccc2)C1(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I04 compound treatment 0.625 0.763 1.02 1.667 1.75 1.29 1.4 1.4086018258427 0.482326928496085 1.6122 0.9406 3087863 TimTec1_005812 Cc1c(Cl)cccc1NN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I05 compound treatment 0.5 0.638 0.85 0.25 0.338 0.33 1.1 1.1086018258427 0.431307688867198 0.93 0.921 1462704 TimTec1_005813 CC(C)(C)NC(=O)CSc1nc2ccc(cc2s1)N3C(=O)c4ccccc4C3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I06 compound treatment 0.875 1.01 1.35 -0.089 -0.00117 0.0 2.125 2.1336018258427 0.568183769700126 1.109 0.7554 1663326 TimTec1_005814 Cc1cc(C)n2nc(nc2n1)S(=O)(=O)Nc3ccccc3C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I07 compound treatment 0.0 0.138 0.18 0.375 0.463 0.45 -0.125 -0.116398174157303 -0.0474548483410286 0.3376 0.6935 3211855 TimTec1_005815 C1C/C(=C\c2nc3ccccc3[nH]2)/C(=C1)N4CCOCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I08 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 1375813 TimTec1_005816 CN(C)c1ccc(cc1)C2N(Cc3ccccc3)C(=O)C(=C2C(=O)c4ccc(Cl)cc4)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I09 compound treatment 3.778 3.92 2.28 0.875 0.963 0.93 0.0 0.00860182584269665 0.00350691360733426 1.8593 0.7535 3087867 TimTec1_005817 COC(=O)c1c(CSC(=N)N)nc2n(Cc3ccccc3)c4ccccc4n12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I10 compound treatment -0.5 -0.362 -0.48 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.3977 -0.7777 3211856 TimTec1_005818 CC1=C(OC(=O)c2ccccc2)C(C)(C)C(OC1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I11 compound treatment 0.5 0.638 0.85 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.6232 0.7072 3087868 TimTec1_005819 COC(=O)c1ccc(/N=C/2\SC(CC(=O)N2C)C(=O)O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I12 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.5694 0.6636 3211857 TimTec1_005820 COc1ccc(/C=N/c2nnc(c3ccccc3)c(n2)c4ccccc4)c(C(=O)O)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I13 compound treatment 0.5 0.638 0.85 0.154 0.242 0.23 1.333 1.3416018258427 0.471975266675781 0.8998 0.8979 3087871 TimTec1_005821 CC1CN(CN2C(=O)/C(=N\c3ccc4ccccc4c3)/c5ccccc25)CC(C)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I14 compound treatment 0.286 0.424 0.57 0.1 0.188 0.18 -0.2 -0.191398174157303 -0.0780319055100464 0.3869 0.645 1190190 TimTec1_005822 CC(=O)OC1c2ccccc2NC(c3ccccc3)C1(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I15 compound treatment 0.286 0.424 0.57 0.556 0.644 0.62 0.429 0.437601825842697 0.178407680614116 0.7899 0.9175 1442650 TimTec1_005823 COC(=O)C1=C(C)NC(=C(C#N)C1c2cccs2)SCC(=O)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I16 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 1.0 1.0086018258427 0.411201009194237 0.5857 0.8781 3087873 TimTec1_005824 SC1=C(C#N)C2(CCCCC2)C(C(=N)N1)c3nc(cs3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I17 compound treatment -0.286 -0.148 -0.2 -0.143 -0.0552 -0.05 -0.5 -0.491398174157303 -0.200340134186117 -0.261 -0.9097 1201213 TimTec1_005825 OC(=O)c1ccc(N=NN2CCCC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I18 compound treatment 0.111 0.249 0.33 1.222 1.31 1.15 0.25 0.258601825842697 0.10543043750406 0.9148 0.7633 3211858 TimTec1_005826 CSc1ccc(cc1)S(=O)(=O)Nc2ccc(N3CCOCC3)c(Cl)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I19 compound treatment 0.0 0.138 0.18 0.364 0.452 0.44 0.222 0.230601825842697 0.0940150028276267 0.4131 0.8538 1656330 TimTec1_005827 CC(C)(CN1CCN(CC1)C(c2ccccc2)c3ccccc3)NS(=O)(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I20 compound treatment 0.25 0.388 0.52 1.333 1.42 1.19 0.2 0.208601825842697 0.0850457327247149 1.0337 0.7963 1594685 TimTec1_005828 CC1C(C#N)(C#N)C2(C#N)C(OC1(C)OC2=N)c3ccncc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I21 compound treatment 0.25 0.388 0.52 0.375 0.463 0.45 0.375 0.383601825842697 0.156392199452423 0.6482 0.9224 3211859 TimTec1_005829 O=C/1N(CN2CCN(CC2)c3ccccc3)c4ccccc4\C1=N\c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I22 compound treatment -0.5 -0.362 -0.48 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 -0.269 -0.5503 1426903 TimTec1_005830 Nc1c(C#N)c(c(C#N)c2nc3ccccc3n12)c4cccc(O)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I23 mock treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 0.375 0.383601825842697 0.156392199452423 0.1685 0.9107 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 I24 mock treatment 0.111 0.249 0.33 0.3 0.388 0.38 0.182 0.190601825842697 0.0777072390041506 0.4536 0.8938 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J01 compound treatment 0.375 0.513 0.69 10.429 10.5 1.94 -0.25 -0.241398174157303 -0.0984166102893915 1.4592 0.7082 1380440 TimTec1_005831 CC(C)(CO)NC1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J02 compound treatment 0.286 0.424 0.57 0.286 0.374 0.36 0.25 0.258601825842697 0.10543043750406 0.5968 0.8772 1328534 TimTec1_005832 Clc1ccc(Cl)c(c1)S(=O)(=O)NCCC2(CC3CC4CC(C3)C2)C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J03 compound treatment -0.143 -0.00531 -0.01 1.667 1.75 1.29 0.0 0.00860182584269665 0.00350691360733426 0.743 0.5757 3211860 TimTec1_005833 FC(F)(F)C1=CC(=NCCN1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J04 compound treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 -0.375 -0.366398174157303 -0.149378372237754 -0.0986 -0.3143 1159735 TimTec1_005834 CN(C)P1(=O)Nc2ccccc2S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J05 compound treatment 1.143 1.28 1.6 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 1.116 0.6824 1421447 TimTec1_005835 CC(C)(O)C1(C)NCCc2ccccc21 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J06 compound treatment -0.077 0.0607 0.08 0.182 0.27 0.26 0.667 0.675601825842697 0.275438875363799 0.3567 0.9188 1178221 TimTec1_005836 CC1CC2(CC(C)(C)C1)NN(C(=S)N2)c3ccc(C)c(C)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J07 compound treatment -0.286 -0.148 -0.2 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.1156 -0.4969 1709992 TimTec1_005837 CC1(C)CC(CC(C)(C)N1)NCc2ccco2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J08 compound treatment 0.0 0.138 0.18 0.778 0.866 0.84 0.25 0.258601825842697 0.10543043750406 0.6512 0.753 1603180 TimTec1_005838 O=C(NC1CCCCC1)C2CC(=O)OC32CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J09 compound treatment -0.111 0.0267 0.04 -0.222 -0.134 -0.13 -0.25 -0.241398174157303 -0.0984166102893915 -0.1112 -0.6667 1526847 TimTec1_005839 Cc1ccc2c3C(C4=C(CCCC4=O)Nc3ccc2n1)c5ccccc5C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J10 compound treatment -0.167 -0.0293 -0.04 0.333 0.421 0.41 3.125 3.1336018258427 0.64105640210064 0.5828 0.7662 3211861 TimTec1_005840 CCc1nc2sc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(N)c2cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J11 compound treatment 1.125 1.26 1.59 -0.286 -0.198 -0.19 0.714 0.722601825842697 0.294600497856383 0.9788 0.6001 1564041 TimTec1_005841 CCN(C(=O)Cn1nnc(n1)c2ccc3OCOc3c2)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J12 compound treatment 1.625 1.76 1.82 0.889 0.977 0.95 0.5 0.508601825842697 0.207353961400786 1.7148 0.8329 3087925 TimTec1_005842 FC(F)(F)c1nnc2SCC(=Nn12)c3ccc(Cl)cc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J13 compound treatment 0.714 0.852 1.14 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.679 0.5942 3211862 TimTec1_005843 CCN1C(=O)C2NN=C(C2C1=O)C(=O)c3nc(Cl)ccc3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J14 compound treatment 0.143 0.281 0.38 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.4075 0.8186 1209557 TimTec1_005844 COc1ccc(cc1)C(=O)Nc2cc(C)c(O)c(c2C)S(=O)(=O)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J15 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.556 0.564601825842697 0.230184830753652 0.2883 0.9397 3211863 TimTec1_005845 Sc1nc(SCCOc2ccccc2)nc3ccccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J16 compound treatment -0.125 0.0127 0.02 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 -0.0509 -0.4627 3087928 TimTec1_005846 CC(C)(C)C(=O)/C=C/1\NCCN\C1=C/C(=O)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J17 compound treatment -0.429 -0.291 -0.39 -0.111 -0.0232 -0.02 0.286 0.294601825842697 0.120107424945189 -0.1684 -0.4127 1272266 TimTec1_005847 OC(=O)C(Cc1ccco1)P(=O)(O)CN2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J18 compound treatment 0.429 0.567 0.76 0.5 0.588 0.57 0.5 0.508601825842697 0.207353961400786 0.8857 0.9131 1688384 TimTec1_005848 O=C(Nc1ccccc1)c2cccc(c2)S(=O)(=O)NCC3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J19 compound treatment -0.111 0.0267 0.04 -0.3 -0.212 -0.21 -0.2 -0.191398174157303 -0.0780319055100464 -0.1431 -0.6426 1696945 TimTec1_005849 COc1cccc(c1)C(=O)Nc2cccc(C)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J20 compound treatment -0.222 -0.0843 -0.11 -0.3 -0.212 -0.21 0.111 0.119601825842697 0.0487609582174805 -0.1555 -0.6498 3087931 TimTec1_005850 Cc1cccn2cc(cc12)c3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J21 compound treatment 9.556 9.69 2.66 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 1.5483 0.5812 1142933 TimTec1_005851 Cc1ccc(cc1)C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J22 compound treatment 0.9 1.04 1.39 0.636 0.724 0.7 0.429 0.437601825842697 0.178407680614116 1.3085 0.8365 3211864 TimTec1_005852 COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c(=O)oc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J23 mock treatment 0.182 0.32 0.43 -0.4 -0.312 -0.3 -0.2 -0.191398174157303 -0.0780319055100464 0.0272 0.0513 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 J24 mock treatment 0.444 0.582 0.78 0.375 0.463 0.45 0.222 0.230601825842697 0.0940150028276267 0.762 0.8444 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K01 compound treatment 0.0 0.138 0.18 0.182 0.27 0.26 0.0 0.00860182584269665 0.00350691360733426 0.2591 0.8108 1683560 TimTec1_005853 CCn1c(nc2ccccc12)C(O)c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K02 compound treatment 1.25 1.39 1.66 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.938 0.5659 3088026 TimTec1_005854 O=C1CSC2=NCN(CN12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K03 compound treatment 0.556 0.694 0.93 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.6486 0.6848 3087964 TimTec1_005855 CCOC(=O)C1=C(C)NC(=NC1c2ccc(OC(=O)C)c(OC)c2)SC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K04 compound treatment 0.2 0.338 0.45 0.0 0.0878 0.09 3.0 3.0086018258427 0.633728996168941 0.6756 0.8632 3087966 TimTec1_005856 CC(=O)NCCOc1cccc2cccnc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K05 compound treatment -0.125 0.0127 0.02 -0.3 -0.212 -0.21 -0.222 -0.213398174157303 -0.0870011756129582 -0.159 -0.7108 1264565 TimTec1_005857 Cn1c(SCc2ccc(F)c3ccccc23)nc4ccccc4c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K06 compound treatment -0.125 0.0127 0.02 -0.143 -0.0552 -0.05 0.1 0.108601825842697 0.0442763231660246 0.0045 0.0632 3211865 TimTec1_005858 Clc1ccc(/N=C/2\C(=O)N(CN3CCc4ccccc4C3)c5ccccc25)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K07 compound treatment 2.125 2.26 1.98 4.9 4.99 1.73 3.778 3.7866018258427 0.673787724433046 2.5258 0.9327 1638757 TimTec1_005859 CCN(CC)P1(=O)COc2ccccc2OC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K08 compound treatment 0.375 0.513 0.69 1.2 1.29 1.14 -0.143 -0.134398174157303 -0.0547933420615929 1.0211 0.768 3211945 TimTec1_005860 CCC1CCC2(CC1)SCC(=O)N2c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K09 compound treatment -0.333 -0.195 -0.26 -0.333 -0.245 -0.24 -0.3 -0.291398174157303 -0.118801315068737 -0.3564 -0.9572 1385466 TimTec1_005861 COc1ccc(cc1)N(C)C(=O)C2COc3ccccc3O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K10 compound treatment 2.818 2.96 2.13 1.5 1.59 1.24 0.0 0.00860182584269665 0.00350691360733426 1.9509 0.7902 1301245 TimTec1_005862 Cc1ccc(NS(=O)(=O)c2c(C)ccc3nsnc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K11 compound treatment -0.524 -0.386 -0.52 -0.333 -0.245 -0.24 -0.4 -0.391398174157303 -0.159570724627427 -0.5273 -0.8933 3087971 TimTec1_005863 CN(C)/C=N\c1ccc2nonc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K12 compound treatment 3.364 3.5 2.23 22.533 22.6 2.1 1.455 1.4636018258427 0.490439007653642 2.7792 0.8972 1432844 TimTec1_005864 CCOC(=O)c1c(CN2CCCC2)n(C)c3cc(Br)c(OC)cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K13 compound treatment -0.125 0.0127 0.02 -0.222 -0.134 -0.13 0.2 0.208601825842697 0.0850457327247149 -0.0161 -0.1031 3211946 TimTec1_005865 CSC1=NC2(CC(Oc3cc(O)ccc32)c4ccccc4)CC(C)(C)N1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K14 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 3087973 TimTec1_005866 CC(=O)N1C(=O)/C(=C\c2cccnc2)/NC1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K15 compound treatment 0.625 0.763 1.02 0.125 0.213 0.21 2.0 2.0086018258427 0.556067194301071 1.0287 0.8721 1685221 TimTec1_005867 CCOC(=O)c1c(NC(=O)CSc2nccn2C)sc3CC(C)CCc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K16 compound treatment 1.0 1.14 1.52 2.0 2.09 1.37 1.0 1.0086018258427 0.411201009194237 1.908 0.9131 3087975 TimTec1_005868 Oc1ccccc1c2cc(nn2Cc3ccc(Cl)cc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K17 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 -0.044 -0.0353981741573033 -0.0144316265984895 0.0911 0.4926 1551420 TimTec1_005869 COC(=O)c1ccc(N=NN2CCCCCC2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K18 compound treatment 0.222 0.36 0.48 -0.167 -0.0792 -0.08 0.182 0.190601825842697 0.0777072390041506 0.2782 0.5643 1545682 TimTec1_005870 COc1ccc(cc1)C2CC(=O)Oc3ccc(cc23)C(C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K19 compound treatment 0.9 1.04 1.39 0.467 0.555 0.54 0.7 0.708601825842697 0.288892780518166 1.2778 0.8433 1253632 TimTec1_005871 O=C(N(Cc1ccccc1)c2ccccn2)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K20 compound treatment 0.429 0.567 0.76 0.529 0.617 0.6 1.0 1.0086018258427 0.411201009194237 1.0196 0.9723 3211947 TimTec1_005872 COc1nc(OC)nc(n1)n2cnc(NC(=O)Nc3cccc(Cl)c3)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K21 compound treatment 2.769 2.91 2.12 1.45 1.54 1.23 1.7 1.7086018258427 0.522904722455046 2.2362 0.8917 1118061 TimTec1_005873 Sc1nc2-c3ccccc3CC(C4CCCCC4)c2c(=O)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K22 compound treatment 0.091 0.229 0.31 -0.154 -0.0662 -0.06 -0.455 -0.446398174157303 -0.181993899884707 0.0344 0.0952 3211948 TimTec1_005874 CCC(C#N)C1(CC2CC3CC(C2)C1)C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K23 mock treatment -0.412 -0.274 -0.37 -0.294 -0.206 -0.2 -0.2 -0.191398174157303 -0.0780319055100464 -0.372 -0.8759 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 K24 mock treatment -0.667 -0.529 -0.71 1.611 1.7 1.27 -0.4 -0.391398174157303 -0.159570724627427 0.2354 0.1605 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L01 compound treatment -0.125 0.0127 0.02 0.1 0.188 0.18 0.222 0.230601825842697 0.0940150028276267 0.1691 0.823 3087980 TimTec1_005875 COC(=O)c1ccc(cc1)C2OCC(C)(C)CO2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L02 compound treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.1325 0.971 1135137 TimTec1_005876 CCOc1ccc(CCNS(=O)(=O)c2c(C)cc(C)cc2C)cc1OCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L03 compound treatment 1.4 1.54 1.73 -0.222 -0.134 -0.13 0.125 0.133601825842697 0.0544686755556971 0.9532 0.5503 3211949 TimTec1_005877 COc1ccc(CN/2C(=O)CC(S\C2=N/c3ccccc3)C(=O)N)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L04 compound treatment 0.375 0.513 0.69 -0.143 -0.0552 -0.05 -0.125 -0.116398174157303 -0.0474548483410286 0.3374 0.4897 1515423 TimTec1_005878 CCOc1nc(Cl)nc(n1)N2CCCCC2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L05 compound treatment 0.333 0.471 0.63 -0.154 -0.0662 -0.06 -0.143 -0.134398174157303 -0.0547933420615929 0.2946 0.4641 3088028 TimTec1_005879 COc1ccc(cc1)C(=O)NC(N2CCCCC2c3cccnc3)(C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L06 compound treatment 3.375 3.51 2.23 3.545 3.63 1.61 0.333 0.341601825842697 0.139269047437773 2.2963 0.8343 1732675 TimTec1_005880 CCOc1ccc(CC(=O)Nc2ccccc2)cc1OCC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L07 compound treatment 5.875 6.01 2.48 0.308 0.396 0.38 0.0 0.00860182584269665 0.00350691360733426 1.657 0.6595 1230635 TimTec1_005881 Cc1ccc2c3C(C4=C(CCCC4=O)Nc3ccc2n1)c5ccc(O)cc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L08 compound treatment 0.0 0.138 0.18 0.545 0.633 0.61 0.222 0.230601825842697 0.0940150028276267 0.5143 0.7953 1233176 TimTec1_005882 CCNC(=O)C1CC(=O)OC21CCCCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L09 compound treatment -0.048 0.0897 0.12 0.4 0.488 0.47 -0.083 -0.0743981741573033 -0.0303316963263787 0.3244 0.6644 1157682 TimTec1_005883 COCc1cc(C)nc(SCC(=O)N2CCCCC2)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L10 compound treatment -0.09 0.0477 0.06 0.143 0.231 0.22 -0.263 -0.254398174157303 -0.103716633532021 0.106 0.4164 3088032 TimTec1_005884 CC(=O)ON1C(C)(C)C=C(C(=O)N)C1(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L11 compound treatment -0.6 -0.462 -0.62 13.692 13.8 2.0 1.625 1.6336018258427 0.513550442571641 1.0954 0.5078 3211950 TimTec1_005885 COc1ccccc1n2c(S)nnc2Cc3ccc(Cl)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L12 compound treatment 6.25 6.39 2.51 -1.182 -1.09 -1.06 0.261 0.269601825842697 0.109915072555516 0.9 0.3303 1274328 TimTec1_005886 COc1ccccc1C2C3=C(CCCC3=O)Nc4ccc5ncccc5c24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L13 compound treatment 0.125 0.263 0.35 0.091 0.179 0.17 -0.444 -0.435398174157303 -0.177509264833251 0.2002 0.4658 3211951 TimTec1_005887 COC(=O)C1=CN(CC2(CC3CC4CC(C3)C2)C4)C=C(C1c5ccc(F)cc5)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L14 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.3 0.308601825842697 0.125815142283405 0.228 0.9555 1513069 TimTec1_005888 CC(C)c1c(NC(=O)c2ccc(Cl)cc2)cc(C)c(O)c1S(=O)(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L15 compound treatment -0.111 0.0267 0.04 -0.25 -0.162 -0.16 -0.25 -0.241398174157303 -0.0984166102893915 -0.1269 -0.6723 1273520 TimTec1_005889 CCn1c(SCCn2c(=S)n(C)c3ccccc23)nc4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L16 compound treatment -0.125 0.0127 0.02 0.571 0.659 0.64 0.125 0.133601825842697 0.0544686755556971 0.4096 0.6394 1715744 TimTec1_005890 C(N1CCCC1)c2cc3ccccc3c4COCc42 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L17 compound treatment -0.091 0.0467 0.06 0.214 0.302 0.29 0.0 0.00860182584269665 0.00350691360733426 0.2068 0.6919 1402014 TimTec1_005891 Cc1nc2cccc(C(=O)Oc3ccc(cc3)C(C)(C)C)c2o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L18 compound treatment 1.833 1.97 1.89 1.867 1.95 1.34 0.615 0.623601825842697 0.25423878239328 2.0122 0.8632 1594146 TimTec1_005892 O=C(Nc1ccccc1)c2cccc(c2)S(=O)(=O)NCCC3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L19 compound treatment 2.667 2.8 2.1 5.364 5.45 1.76 3.0 3.0086018258427 0.633728996168941 2.5938 0.9224 3088038 TimTec1_005893 CCc1nnc(NC(=O)CSc2nnc(c3cccs3)n2CC=C)s1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L20 compound treatment -0.385 -0.247 -0.33 -0.529 -0.441 -0.43 -0.2 -0.191398174157303 -0.0780319055100464 -0.4825 -0.8842 3211952 TimTec1_005894 CCN(CC)c1ccc(C=C2C(=O)OC(OC2=O)c3ccccc3)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L21 compound treatment 7.867 8.0 2.6 0.364 0.452 0.44 -0.375 -0.366398174157303 -0.149378372237754 1.6651 0.6315 3088039 TimTec1_005895 OC(=O)/C(=C/C(=O)c1ccccc1)/Nc2ccc(OC(F)(F)F)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L22 compound treatment -0.285 -0.147 -0.2 3.4 3.49 1.59 6.0 6.0086018258427 0.74401269841044 1.2361 0.6984 1788194 TimTec1_005896 CCOC(=O)c1c(C)c(NC(=O)C)c(C)n1C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L23 mock treatment -0.189 -0.0513 -0.07 0.286 0.374 0.36 0.042 0.0506018258426967 0.0206300656219842 0.1813 0.4913 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 L24 mock treatment -1.0 -0.862 -1.15 -1.25 -1.16 -1.13 0.115 0.123601825842697 0.0503917345998281 -1.2861 -0.798 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M01 compound treatment 0.125 0.263 0.35 2.769 2.86 1.51 1.611 1.6196018258427 0.511750488247321 1.3713 0.8389 1430182 TimTec1_005897 Cc1cc(NC(=O)c2cccc(c2)S(=O)(=O)Nc3ccc(C)cc3)no1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M02 compound treatment 0.25 0.388 0.52 -0.087 8.33E-4 0.0 0.091 0.0996018258426967 0.0406070763057424 0.3231 0.6216 1516860 TimTec1_005898 CCN1C2OC3OC4C(OC3OC2N(CC)S1(=O)=O)N(CC)S(=O)(=O)N4CC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M03 compound treatment 0.0 0.138 0.18 0.455 0.543 0.53 0.1 0.108601825842697 0.0442763231660246 0.4353 0.7792 1315988 TimTec1_005899 Clc1ccccc1NCn2nc(c3ccccc3)n(CC=C)c2=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M04 compound treatment -0.125 0.0127 0.02 -0.1 -0.0122 -0.01 0.071 0.0796018258426967 0.0324531943940044 0.0217 0.5648 3088042 TimTec1_005900 CCC(=O)NC(Nc1sc(C)c(CC)c1C#N)(C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M05 compound treatment 0.25 0.388 0.52 1.889 1.98 1.35 -0.143 -0.134398174157303 -0.0547933420615929 1.0454 0.7237 3211953 TimTec1_005901 CC(C)C1C(=C(N)Oc2n[nH]c(C)c12)C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M06 compound treatment 0.25 0.388 0.52 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 0.1642 0.288 1171314 TimTec1_005902 COc1ccc(OC)c(CNc2ccc3n(C)c(C)nc3c2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M07 compound treatment 0.3 0.438 0.59 -0.2 -0.112 -0.11 0.5 0.508601825842697 0.207353961400786 0.3948 0.6265 3088045 TimTec1_005903 CCOC(=O)C1=C(C)NC(=NC1c2ccccc2)SCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M08 compound treatment 0.0 0.138 0.18 0.3 0.388 0.38 0.3 0.308601825842697 0.125815142283405 0.3957 0.9061 1705094 TimTec1_005904 OC(=O)Cc1c(Sc2ccccc2)c3ccccc3n1Cc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M09 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.0118 -0.0478 3211954 TimTec1_005905 CN(C)c1ccc(/C=C/2\C(=O)N(N=C2C(=O)Nc3ccccc3)c4ccccc4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M10 compound treatment 0.077 0.215 0.29 -0.143 -0.0552 -0.05 -0.125 -0.116398174157303 -0.0474548483410286 0.1075 0.3633 1621165 TimTec1_005906 O1c2ccccc2N=C(c3ccccc3)c4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M11 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 -0.049 -0.8813 1640716 TimTec1_005907 CCN(CC)C(=O)c1cn(nc1C2(CC3CC4CC(C3)C2)C4)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M12 compound treatment -0.111 0.0267 0.04 -0.111 -0.0232 -0.02 -0.143 -0.134398174157303 -0.0547933420615929 -0.024 -0.347 3211955 TimTec1_005908 OC(=O)C1CC(=O)N(CCc2ccccc2)/C(=N/CCc3ccccc3)/S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M13 compound treatment 0.353 0.491 0.66 1.267 1.35 1.16 0.204 0.212601825842697 0.0866765091070625 1.1005 0.8222 3088114 TimTec1_005909 CCCN1C(=O)/C(=C/C=C\2/Sc3ccccc3N2CCO)/SC1=S 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M14 compound treatment -0.143 -0.00531 -0.01 -0.074 0.0138 0.01 0.235 0.243601825842697 0.0993150260702565 0.061 0.6069 1416853 TimTec1_005910 CCCCC(=O)Nc1ccc(cc1)c2csc(n2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M15 compound treatment 0.0 0.138 0.18 -0.077 0.0108 0.01 2.5 2.5086018258427 0.599843532031696 0.4586 0.7309 3088116 TimTec1_005911 FC(F)(F)c1cccc(/N=C/2\C(=O)N(CN3CCc4ccccc4C3)c5ccccc25)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M16 compound treatment 0.429 0.567 0.76 1.571 1.66 1.26 0.286 0.294601825842697 0.120107424945189 1.2361 0.8364 1117685 TimTec1_005912 CN(C)c1ccc(cc1)C2OC(COc3ccccc3)CN(O2)C(=O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M17 compound treatment 0.125 0.263 0.35 -0.1 -0.0122 -0.01 0.375 0.383601825842697 0.156392199452423 0.2862 0.7443 1411622 TimTec1_005913 O=C(N(c1ccccc1)c2ccccc2)c3ccccc3C(=O)N4CCCCC4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M18 compound treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 -0.222 -0.213398174157303 -0.0870011756129582 -0.0626 -0.2164 1119974 TimTec1_005914 COc1ccc(cc1)c2nc(SCc3ccccc3C#N)[nH]c(=O)c2C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M19 compound treatment 0.3 0.438 0.59 -0.3 -0.212 -0.21 0.0 0.00860182584269665 0.00350691360733426 0.2212 0.3567 1518985 TimTec1_005915 CC(C1C(=C(N)Oc2c1c(=O)oc3ccccc23)C#N)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M20 compound treatment 0.5 0.638 0.85 -0.1 -0.0122 -0.01 0.5 0.508601825842697 0.207353961400786 0.6051 0.6896 3088119 TimTec1_005916 FC(F)(F)c1ccc(cc1)C(=O)Nc2cccc3ccccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M21 compound treatment 0.0 0.138 0.18 3.429 3.52 1.6 0.25 0.258601825842697 0.10543043750406 1.0893 0.6761 1232476 TimTec1_005917 CC1CN(C(=O)C)c2ccccc2NC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M22 compound treatment -0.222 -0.0843 -0.11 0.25 0.338 0.33 -0.143 -0.134398174157303 -0.0547933420615929 0.0922 0.2631 1452888 TimTec1_005918 O=C1N(C(=O)c2cccc3cccc1c23)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M23 mock treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 0.143 0.151601825842697 0.0618071692762614 0.0247 0.336 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 M24 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.077 0.0856018258426967 0.0348993589675258 0.1755 0.8531 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N01 compound treatment 0.222 0.36 0.48 -0.2 -0.112 -0.11 -0.35 -0.341398174157303 -0.139186019848082 0.1345 0.2627 1241281 TimTec1_005919 COc1cc(NC(=O)c2cc3ccccc3cc2OCC(=O)NC(C)(C)C)c(OC)cc1Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N02 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.222 -0.213398174157303 -0.0870011756129582 -0.0346 -0.1347 3088122 TimTec1_005920 CCn/1cccc\c1=N/P2(=S)OCCO2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N03 compound treatment 0.0 0.138 0.18 1.143 1.23 1.12 0.0 0.00860182584269665 0.00350691360733426 0.7523 0.6654 1595949 TimTec1_005921 OC1=C(C(N(CCc2ccccc2)C1=O)c3ccccc3)C(=O)c4cccs4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N04 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.444 0.452601825842697 0.184523092047919 0.1515 0.7454 1572095 TimTec1_005922 COCc1cc(C)nc2[nH]nc(N)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N05 compound treatment 0.143 0.281 0.38 0.125 0.213 0.21 0.1 0.108601825842697 0.0442763231660246 0.3612 0.8392 3212011 TimTec1_005923 O=C(NCCOc1ccccc1)/C=C/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N06 compound treatment 0.857 0.995 1.33 0.0 0.0878 0.09 0.714 0.722601825842697 0.294600497856383 0.9869 0.7232 3212012 TimTec1_005924 CCOC(=O)c1cn(nc1N)C2CC(=O)C3OCC2O3.CCOC(=O)c1cn(nc1N)C2CC(O)(O)C3OCC2O3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N07 compound treatment -0.111 0.0267 0.04 -0.417 -0.329 -0.32 0.0 0.00860182584269665 0.00350691360733426 -0.1614 -0.5032 3088126 TimTec1_005925 NC[C@@H]1CCCN2CCCC[C@H]12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N08 compound treatment 0.714 0.852 1.14 0.375 0.463 0.45 0.5 0.508601825842697 0.207353961400786 1.0358 0.8346 1354761 TimTec1_005926 CCC(C)NCc1ccc(o1)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N09 compound treatment 0.556 0.694 0.93 0.444 0.532 0.51 0.375 0.383601825842697 0.156392199452423 0.923 0.8609 1518220 TimTec1_005927 CSC1=NC(=C(C(=O)Nc2ccccc2)C3(CCCCC3)C1C(=O)N)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N10 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 1.286 1.2946018258427 0.464383901072746 0.52 0.8837 3212013 TimTec1_005928 OC1(O)CC(C2COC1O2)n3nc(c4ccco4)n(CC=C)c3=S.C=CCn1c(nn(C2CC(=O)C3OCC2O3)c1=S)c4ccco4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N11 compound treatment 0.75 0.888 1.19 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.7656 0.6429 3088130 TimTec1_005929 Cc1cc2CC(C)(C)N/C(=C/C(=O)N)/c2cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N12 compound treatment 3.875 4.01 2.3 1.143 1.23 1.12 7.429 7.4376018258427 0.771927255073492 2.4158 0.9056 1138138 TimTec1_005930 CCOC(=O)c1[nH]c(C)c(CNc2ccccc2)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N13 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 -0.214 -0.205398174157303 -0.083739622848263 0.0271 0.1295 1675612 TimTec1_005931 COc1nonc1n2nnc(C(=O)c3ccccc3)c2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N14 compound treatment 0.143 0.281 0.38 -0.333 -0.245 -0.24 0.111 0.119601825842697 0.0487609582174805 0.1077 0.2412 1140939 TimTec1_005932 CCCc1c(C)[nH]c2nc3ccccc3n2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N15 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.0985 0.4372 3088132 TimTec1_005933 Clc1ccccc1c2nnc3cccc(Cl)n23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N16 compound treatment -0.125 0.0127 0.02 0.125 0.213 0.21 0.25 0.258601825842697 0.10543043750406 0.1896 0.8171 1219341 TimTec1_005934 CCN(C(=O)c1c(C)c(Cl)c(C)nc1Oc2ccc(F)cc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N17 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 -0.125 -0.116398174157303 -0.0474548483410286 0.048 0.2432 1518508 TimTec1_005935 CC(=O)N(CC1(CC2CC3CC(C2)C1)C3)C4CC(=O)N(C4=O)c5cccc(Cl)c5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N18 compound treatment 0.143 0.281 0.38 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 0.0986 0.2407 3088204 TimTec1_005936 Cn1nc(cc1Cl)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N19 compound treatment 0.25 0.388 0.52 -0.167 -0.0792 -0.08 -0.222 -0.213398174157303 -0.0870011756129582 0.2047 0.3855 3088206 TimTec1_005937 Cc1ccc(N/C(=C/C(=O)c2ccccc2)/C(=O)O)cc1Br 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N20 compound treatment 0.0 0.138 0.18 0.1 0.188 0.18 0.125 0.133601825842697 0.0544686755556971 0.2427 0.9179 3088207 TimTec1_005938 CC(C)(C)C1(C)OC(=O)C(=Cc2ccc(Br)o2)C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N21 compound treatment -0.163 -0.0253 -0.03 0.556 0.644 0.62 0.125 0.133601825842697 0.0544686755556971 0.3718 0.5933 3212014 TimTec1_005939 COCCN1C=C(C(C(=C1)C(=O)OC)c2cccs2)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N22 compound treatment 0.429 0.567 0.76 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.4885 0.6408 3212015 TimTec1_005940 CN/1CCC\C1=C\C=C\2/SC(=S)NC2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N23 mock treatment 0.111 0.249 0.33 0.091 0.179 0.17 0.111 0.119601825842697 0.0487609582174805 0.3201 0.8467 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 N24 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.7 0.708601825842697 0.288892780518166 0.3222 0.9128 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O01 compound treatment -0.143 -0.00531 -0.01 3.286 3.37 1.58 0.0 0.00860182584269665 0.00350691360733426 0.9106 0.576 1199249 TimTec1_005941 CCCn1c2ccccc2c3nnc(SCC(=O)NC(C)c4ccccc4)nc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O02 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 -0.125 -0.116398174157303 -0.0474548483410286 0.2677 0.7077 1786664 TimTec1_005942 CC(C)c1cc(=O)n2nc(N)[nH]c2n1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O03 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.1237 0.5891 3212016 TimTec1_005943 Fc1ccccc1COc2ccccc2/C=C\3/SC(=N)NC3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O04 compound treatment 1.25 1.39 1.66 1.727 1.81 1.31 2.375 2.3836018258427 0.589989291242299 2.0518 0.9364 1724360 TimTec1_005944 c1c(nc2nc(c3ccccc3)c(nn12)c4ccccc4)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O05 compound treatment 1.571 1.71 1.8 1.875 1.96 1.34 0.111 0.119601825842697 0.0487609582174805 1.8412 0.8205 3088212 TimTec1_005945 O=C(CSC1=NC(CC(=O)N1)c2ccccc2)Nc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O06 compound treatment 0.143 0.281 0.38 0.111 0.199 0.19 -0.125 -0.116398174157303 -0.0474548483410286 0.3004 0.7078 1025381 TimTec1_005946 COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O07 compound treatment 0.25 0.388 0.52 0.222 0.31 0.3 0.222 0.230601825842697 0.0940150028276267 0.5267 0.8689 1512733 TimTec1_005947 COc1ccc(cc1)C2=C(C)C(c3cccs3)c4ccccc4O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O08 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.059 0.0676018258426967 0.0275608652469615 0.2678 0.7389 3088214 TimTec1_005948 COC(=O)c1ccc(cc1)C2OCCCO2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O09 compound treatment 0.333 0.471 0.63 0.556 0.644 0.62 0.25 0.258601825842697 0.10543043750406 0.7841 0.879 3212017 TimTec1_005949 CCN(CC)N=Nc1n[nH]c2nc(C)cc(C)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O10 compound treatment -0.3 -0.162 -0.22 2.222 2.31 1.42 -0.125 -0.116398174157303 -0.0474548483410286 0.6666 0.4641 1112286 TimTec1_005950 CC(=O)Nc1ccc(Cl)cc1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O11 compound treatment 2.7 2.84 2.11 -0.125 -0.0372 -0.04 0.375 0.383601825842697 0.156392199452423 1.288 0.6085 3212018 TimTec1_005951 C1C(=CC(=NN=C1c2ccccc2)c3ccccc3)c4c[nH]c5ccccc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O12 compound treatment 1.3 1.44 1.68 -0.467 -0.379 -0.37 0.571 0.579601825842697 0.236300242187456 0.895 0.5153 3212019 TimTec1_005952 COc1cc(OC)c(/C=C/2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O13 compound treatment 0.857 0.995 1.33 -0.125 -0.0372 -0.04 -0.25 -0.241398174157303 -0.0984166102893915 0.6901 0.5174 1583863 TimTec1_005953 CCOC(=O)C1(CCN(Cc2cccc(c2)C(=O)O)CC1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O14 compound treatment 0.286 0.424 0.57 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 0.2089 0.3543 3212020 TimTec1_005954 COC(=O)c1c(NC(NC(=O)C)(C(F)(F)F)C(F)(F)F)sc2CN(C)CCc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O15 compound treatment 0.286 0.424 0.57 -0.333 -0.245 -0.24 -0.286 -0.277398174157303 -0.11309359773052 0.1246 0.1996 1330742 TimTec1_005955 COc1ccc(cc1)C(=O)c2sc3nc(cc(c4cccs4)c3c2N)c5cccs5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O16 compound treatment 0.125 0.263 0.35 1.889 1.98 1.35 0.333 0.341601825842697 0.139269047437773 1.061 0.7583 1008206 TimTec1_005956 NNc1ccc(Br)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O17 compound treatment -0.429 -0.291 -0.39 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.2978 -0.7254 3212021 TimTec1_005957 C/N=C\1/S/C(=C\c2sccc2C)/C(=O)N1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O18 compound treatment 1.143 1.28 1.6 0.333 0.421 0.41 -0.125 -0.116398174157303 -0.0474548483410286 1.1329 0.685 1627835 TimTec1_005958 OC(C(=O)NN1CCCCC1)(c2ccsc2)c3ccsc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O19 compound treatment 0.125 0.263 0.35 0.222 0.31 0.3 0.0 0.00860182584269665 0.00350691360733426 0.378 0.8183 3088220 TimTec1_005959 C/C(=N/O)/C1CCCCCCCCCCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O20 compound treatment -0.375 -0.237 -0.32 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 -0.1879 -0.592 3212022 TimTec1_005960 Fc1cccc(C(=O)N2CCCCC2)c1F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O21 compound treatment -0.222 -0.0843 -0.11 -0.125 -0.0372 -0.04 -0.222 -0.213398174157303 -0.0870011756129582 -0.1361 -0.9266 1373583 TimTec1_005961 Clc1ccc(cc1)C2(CC(=O)N3CCCCC3)C(=O)c4ccccc4C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O22 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.1911 0.9013 1018702 TimTec1_005962 Oc1ccccc1C(=O)N2CCOCC2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O23 mock treatment -0.385 -0.247 -0.33 0.333 0.421 0.41 -0.091 -0.0823981741573033 -0.0335932490910739 0.025 0.0475 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 O24 mock treatment -0.167 -0.0293 -0.04 0.667 0.755 0.73 0.0 0.00860182584269665 0.00350691360733426 0.4014 0.5484 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P01 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.2303 0.6341 1707498 TimTec1_005963 COc1ccc(C(=O)c2ccccc2)c(OCC(=O)NC3(CC4CC5CC(C4)C3)C5)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P02 compound treatment 0.333 0.471 0.63 0.286 0.374 0.36 2.0 2.0086018258427 0.556067194301071 0.8933 0.9769 3088297 TimTec1_005964 CC1(C)COP(=S)(OC1)N(C2=NCCC2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P03 compound treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.0976 -0.6428 3212023 TimTec1_005965 CCC1CC(O)C(C)C(C)S1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P04 compound treatment -0.222 -0.0843 -0.11 -0.25 -0.162 -0.16 -0.4 -0.391398174157303 -0.159570724627427 -0.2479 -0.9889 3088299 TimTec1_005966 Oc1c(Cl)cc(Cl)cc1C(O)(C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P05 compound treatment 0.556 0.694 0.93 0.6 0.688 0.67 -0.125 -0.116398174157303 -0.0474548483410286 0.8925 0.7811 1497087 TimTec1_005967 COc1ccccc1n2c(CSc3ccccn3)nc4ccccc4c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P06 compound treatment 0.1 0.238 0.32 1.1 1.19 1.1 1.0 1.0086018258427 0.411201009194237 1.0545 0.8684 3088301 TimTec1_005968 FC(F)(F)c1ccc(cc1)C(=O)NCCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P07 compound treatment 1.889 2.03 1.91 2.111 2.2 1.4 1.778 1.7866018258427 0.532147374247189 2.2145 0.914 3212024 TimTec1_005969 Brc1cccc(CSCC(=O)Nc2ccc3ccccc3c2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P08 compound treatment 0.143 0.281 0.38 0.143 0.231 0.22 0.545 0.553601825842697 0.225700195702196 0.476 0.9682 3212086 TimTec1_005970 Cc1cc(Cl)ccc1OC2C(N(C2=O)c3cccc(c3)C(F)(F)F)c4ccc5OCOc5c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P09 compound treatment 0.1 0.238 0.32 -0.167 -0.0792 -0.08 -0.333 -0.324398174157303 -0.132255220223104 0.0628 0.1782 1275002 TimTec1_005971 CC(NC(=O)NC1(CC1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P10 compound treatment 5.714 5.85 2.47 7.778 7.87 1.87 -0.044 -0.0353981741573033 -0.0144316265984895 2.4958 0.8059 1579554 TimTec1_005972 COc1ccc(cc1OC)C2SCC(=O)N2CCN3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P11 compound treatment -0.143 -0.00531 -0.01 -0.292 -0.204 -0.2 -0.571 -0.562398174157303 -0.229286414972787 -0.2506 -0.8276 3088305 TimTec1_005973 CNc1nc(cc(n1)C(F)(F)F)c2cccs2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P12 compound treatment 3.375 3.51 2.23 2.75 2.84 1.51 1.2 1.2086018258427 0.449727774190082 2.4175 0.886 1420064 TimTec1_005974 Fc1ccccc1c2nnn(CC(=O)NCc3ccc4OCOc4c3)n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P13 compound treatment 0.222 0.36 0.48 0.375 0.463 0.45 -0.045 -0.0363981741573033 -0.0148393206940764 0.5278 0.8028 1669226 TimTec1_005975 CCOC(=O)C1=C(N)CC(NC1c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P14 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.1015 0.5502 3088307 TimTec1_005976 COc1cc(ccc1n2cnnn2)n3cnnn3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P15 compound treatment 0.125 0.263 0.35 0.111 0.199 0.19 -0.375 -0.366398174157303 -0.149378372237754 0.2276 0.5326 1638981 TimTec1_005977 COc1ccc(NC(=O)C2(CCCCC2)N(C(=O)Cn3nnnc3N)c4ccc(OC)cc4)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P16 compound treatment 0.25 0.388 0.52 -0.364 -0.276 -0.27 1.833 1.8416018258427 0.538387790325749 0.4557 0.5741 1387660 TimTec1_005978 CN(C)c1ccc(cc1)C(N2C(CC2=O)c3ccco3)C(=O)Nc4c(C)cccc4C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P17 compound treatment -0.125 0.0127 0.02 -0.1 -0.0122 -0.01 -0.111 -0.102398174157303 -0.041747131002812 -0.0211 -0.4533 1166206 TimTec1_005979 Cc1cc(C)n2nc(nc2n1)S(=O)(=O)N(CC=C)CC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P18 compound treatment -0.111 0.0267 0.04 0.1 0.188 0.18 -0.1 -0.0913981741573034 -0.037262495951356 0.1041 0.5506 3088310 TimTec1_005980 Cc1ccccc1CSc2nnc3c4ccccc4n(CC=C)c3n2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P19 compound treatment -0.2 -0.0623 -0.08 -0.1 -0.0122 -0.01 -0.125 -0.116398174157303 -0.0474548483410286 -0.0823 -0.852 3212087 TimTec1_005981 CC(=O)NC(NCC1(CC2CC3CC(C2)C1)C3)(C(F)(F)F)C(F)(F)F 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P20 compound treatment -0.143 -0.00531 -0.01 -0.286 -0.198 -0.19 -0.125 -0.116398174157303 -0.0474548483410286 -0.1423 -0.7193 3212088 TimTec1_005982 Brc1ccc2nc(oc(=O)c2c1)c3ccc4C(=O)N(C5CCCCC5)C(=O)c4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P21 compound treatment 4.091 4.23 2.32 2.182 2.27 1.41 1.818 1.8266018258427 0.536707656976477 2.4658 0.89 1700737 TimTec1_005983 Cc1ccc(cc1S(=O)(=O)NCc2ccccn2)c3nnc(Nc4ccccc4)c5ccccc35 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P22 compound treatment 3.5 3.64 2.25 -0.429 -0.341 -0.33 -0.7 -0.691398174157303 -0.281878953303498 0.9436 0.4124 3212089 TimTec1_005984 CN1CCC(CC1)OC(=O)c2cc3cc(Br)ccc3oc2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P23 mock treatment -0.173 -0.0353 -0.05 -0.667 -0.579 -0.56 0.25 0.258601825842697 0.10543043750406 -0.2902 -0.5068 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2079 P24 mock treatment -0.333 -0.195 -0.26 0.25 0.338 0.33 -0.089 -0.0803981741573033 -0.0327778608999001 0.0192 0.0457 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A01 compound treatment 0.056 0.194 0.26 -0.384 -0.296 -0.29 3.75 3.7586018258427 0.672546812277297 0.3722 0.4799 1001670 ACon1_000001 COc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A02 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.2833 0.7753 1023904 ACon1_000002 Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A03 compound treatment 0.25 0.388 0.52 1.5 1.59 1.24 0.0 0.00860182584269665 0.00350691360733426 1.0183 0.7567 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A04 compound treatment 0.182 0.32 0.43 0.778 0.866 0.84 0.0 0.00860182584269665 0.00350691360733426 0.7328 0.7787 1039 ACon1_000004 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A05 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 -0.0061 -0.0339 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A06 compound treatment -0.143 -0.00531 -0.01 -0.1 -0.0122 -0.01 0.556 0.564601825842697 0.230184830753652 0.122 0.5291 3551992 ACon1_000006 C/C/1=C\CCC2=CC(C\C(=C\C3OC(=O)C(=C)C3CC1)\C)OC2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A07 compound treatment -0.111 0.0267 0.04 -0.444 -0.356 -0.34 0.222 0.230601825842697 0.0940150028276267 -0.1242 -0.3458 3189572 ACon1_000007 CN1Cc2c3OCOc3ccc2[C@H]4[C@@H](O)Cc5cc6OCOc6cc5[C@H]41 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A08 compound treatment 0.222 0.36 0.48 -0.222 -0.134 -0.13 -0.375 -0.366398174157303 -0.149378372237754 0.1164 0.2238 1116885 ACon1_000008 CCC(C)C1NC(=O)C(=C1O)C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A09 compound treatment 0.143 0.281 0.38 0.2 0.288 0.28 1.857 1.8656018258427 0.541042896575878 0.6899 0.9649 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A10 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.0273 0.2657 3559847 ACon1_000010 OC[C@H]1O[C@@H](OCCC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A11 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.0774 0.404 3559600 ACon1_000011 COc1ccc2oc(c(O)c(=O)c2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A12 compound treatment 0.125 0.263 0.35 -0.143 -0.0552 -0.05 -0.143 -0.134398174157303 -0.0547933420615929 0.1403 0.3903 3557478 ACon1_000012 CC(=CCc1c(O)ccc2C(=O)CC(Oc12)c3ccc(O)c(O)c3)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A13 mock treatment -0.1 0.0377 0.05 -0.236 -0.148 -0.14 -0.182 -0.173398174157303 -0.0706934117894821 -0.0946 -0.5639 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A14 mock treatment -0.053 0.0847 0.11 -0.1 -0.0122 -0.01 -0.13 -0.121398174157303 -0.0494933188189631 0.03 0.2416 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A15 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.125 -0.116398174157303 -0.0474548483410286 0.0162 0.0738 1138815 ACon1_000013 COc1cccc2OC(CC(=O)c12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A16 compound treatment 0.143 0.281 0.38 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.1559 0.3992 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A17 compound treatment -0.143 -0.00531 -0.01 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.1091 0.5661 1527185 ACon1_000015 COc1ccccc1c2cc(=O)c3ccccc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A18 compound treatment 0.0 0.138 0.18 0.429 0.517 0.5 -0.111 -0.102398174157303 -0.041747131002812 0.3711 0.6938 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A19 compound treatment -0.222 -0.0843 -0.11 0.111 0.199 0.19 0.667 0.675601825842697 0.275438875363799 0.2051 0.5787 3559667 ACon1_000017 CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@@](C2)([C@H]31)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A20 compound treatment -0.222 -0.0843 -0.11 -0.222 -0.134 -0.13 -0.1 -0.0913981741573034 -0.037262495951356 -0.1616 -0.9182 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A21 compound treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 -0.05 -0.0413981741573034 -0.0168777911720109 -0.0221 -0.0799 1530 ACon1_000019 COc1ccc2c3CCN=C(C)c3[nH]c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A22 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 3559224 ACon1_000020 CC(=O)c1ccc2OC(Cc2c1)C(=C)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A23 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 0.286 0.294601825842697 0.120107424945189 0.1448 0.6401 3554786 ACon1_000021 COc1cc(/C=C/2\Oc3cc(O)ccc3C2=O)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 A24 compound treatment -0.329 -0.191 -0.26 -0.167 -0.0792 -0.08 -0.143 -0.134398174157303 -0.0547933420615929 -0.2235 -0.8202 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B01 compound treatment 0.375 0.513 0.69 -0.267 -0.179 -0.17 -0.176 -0.167398174157303 -0.0682472472159607 0.2561 0.3606 3557968 ACon1_000023 CC(=CCc1c(O)c(CC=C(C)C)c2occ(c3ccc(O)cc3)c(=O)c2c1O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B02 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 -0.111 -0.102398174157303 -0.041747131002812 0.1933 0.717 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B03 compound treatment -0.067 0.0707 0.09 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.0534 0.3468 3552206 ACon1_000025 C[C@@]1(CO)C(O)CC[C@@]2(C)[C@H](CCC3=CCOC3=O)C(=C)CC[C@H]12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B04 compound treatment 0.375 0.513 0.69 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.5167 0.722 3554785 ACon1_000026 COc1c2occ(COC(=O)C)c2c(C=O)c3c(C)cccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B05 compound treatment 0.143 0.281 0.38 0.111 0.199 0.19 0.111 0.119601825842697 0.0487609582174805 0.3559 0.8384 3557493 ACon1_000027 CC1(C)CCCC2(C3CCC4CC3(CC4(O)CO)CCC12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B06 compound treatment 0.571 0.709 0.95 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.6275 0.6586 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B07 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.1051 0.4765 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B08 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 3557557 ACon1_000030 C/C(=C/CC\C(=C\CC\C(=C\CC/C(=C\CO)/CO)\C)\C)/CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B09 compound treatment 1.333 1.47 1.7 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 1.06 0.6237 3554854 ACon1_000031 COc1cc(C)cc(C(=O)O)c1C2=C(O)C(=O)c3c(O)cccc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B10 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 3553850 ACon1_000032 CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C3COC(=O)[C@@]32O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B11 compound treatment 0.75 0.888 1.19 -0.125 -0.0372 -0.04 0.375 0.383601825842697 0.156392199452423 0.7546 0.6302 2060482 ACon1_000033 CC(C)c1cc2CCC3C(C)(C)CCC[C@]3(C(=O)O)c2c(O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B12 compound treatment 1.143 1.28 1.6 0.857 0.945 0.91 1.7 1.7086018258427 0.522904722455046 1.7552 0.9152 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B13 mock treatment -0.25 -0.112 -0.15 -0.412 -0.324 -0.31 -0.333 -0.324398174157303 -0.132255220223104 -0.3443 -0.9249 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B14 mock treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 -0.2 -0.191398174157303 -0.0780319055100464 0.1508 0.3918 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B15 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.1313 0.6341 3559345 ACon1_000035 CC(=CCc1cc(cc(O)c1O)c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B16 compound treatment -0.143 -0.00531 -0.01 -0.4 -0.312 -0.3 -0.1 -0.0913981741573034 -0.037262495951356 -0.2001 -0.6569 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B17 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.2089 0.5261 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B18 compound treatment 0.375 0.513 0.69 0.3 0.388 0.38 0.714 0.722601825842697 0.294600497856383 0.7826 0.937 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B19 compound treatment -0.25 -0.112 -0.15 -0.385 -0.297 -0.29 -0.444 -0.435398174157303 -0.177509264833251 -0.3553 -0.9604 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B20 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.625 0.633601825842697 0.258315723349149 0.3744 0.9898 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B21 compound treatment -0.143 -0.00531 -0.01 -0.071 0.0168 0.02 -0.125 -0.116398174157303 -0.0474548483410286 -0.0221 -0.4358 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B22 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2431 0.7083 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B23 compound treatment 0.75 0.888 1.19 -0.125 -0.0372 -0.04 -0.143 -0.134398174157303 -0.0547933420615929 0.6327 0.5324 3559546 ACon1_000043 CC12CCC=C(CO)C2CC3C(C1)OC(=O)C3=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 B24 compound treatment 1.429 1.57 1.74 0.429 0.517 0.5 3.7 3.7086018258427 0.670298836888578 1.6799 0.8706 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C01 compound treatment 0.875 1.01 1.35 0.444 0.532 0.51 0.5 0.508601825842697 0.207353961400786 1.1986 0.8192 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C02 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 -0.125 -0.116398174157303 -0.0474548483410286 0.048 0.2432 3559748 ACon1_000046 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C03 compound treatment 0.143 0.281 0.38 -0.333 -0.245 -0.24 -0.25 -0.241398174157303 -0.0984166102893915 0.0228 0.05 831758 ACon1_000047 Oc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C04 compound treatment 0.75 0.888 1.19 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.6803 0.5733 1054577 ACon1_000048 COc1cc(cc(OC)c1OC)c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C05 compound treatment 0.25 0.388 0.52 0.2 0.288 0.28 0.071 0.0796018258426967 0.0324531943940044 0.4789 0.8125 3558524 ACon1_000049 COc1c(O)c2c(=O)c(O)c(oc2c(OC)c1OC)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C06 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.1051 0.4765 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C07 compound treatment -0.125 0.0127 0.02 0.111 0.199 0.19 -0.111 -0.102398174157303 -0.041747131002812 0.0968 0.4898 3559455 ACon1_000051 COc1cc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C08 compound treatment 0.111 0.249 0.33 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 0.1922 0.5781 3559354 ACon1_000052 CC(CCC1(C)C(C)CCC2(C)C1CC(=O)C=C2C)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C09 compound treatment 1.5 1.64 1.77 -0.222 -0.134 -0.13 0.375 0.383601825842697 0.156392199452423 1.0363 0.5822 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C10 compound treatment 0.75 0.888 1.19 0.206 0.294 0.28 -0.125 -0.116398174157303 -0.0474548483410286 0.822 0.6731 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C11 mock treatment -0.3 -0.162 -0.22 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.1734 -0.7709 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C12 mock treatment -0.333 -0.195 -0.26 -0.385 -0.297 -0.29 0.125 0.133601825842697 0.0544686755556971 -0.2854 -0.7275 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C13 compound treatment -0.125 0.0127 0.02 0.25 0.338 0.33 0.125 0.133601825842697 0.0544686755556971 0.2301 0.693 1016235 ACon1_000055 O=c1cc(oc2ccccc12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C14 compound treatment 0.429 0.567 0.76 -0.125 -0.0372 -0.04 0.286 0.294601825842697 0.120107424945189 0.4859 0.6329 3553953 ACon1_000056 CC12CC3(CC2C1CC34)CC(O)C5C(CO)(CO)CC(=O)CC45C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C15 mock treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 -0.0118 -0.0907 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C16 mock treatment -0.033 0.105 0.14 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.0078 -0.0373 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C17 compound treatment 0.286 0.424 0.57 0.444 0.532 0.51 0.111 0.119601825842697 0.0487609582174805 0.6525 0.8506 1134 ACon1_000057 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C18 compound treatment -0.286 -0.148 -0.2 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 -0.1548 -0.7549 3557809 ACon1_000058 COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C19 compound treatment -0.25 -0.112 -0.15 0.222 0.31 0.3 -0.1 -0.0913981741573034 -0.037262495951356 0.065 0.1926 3559685 ACon1_000059 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc2ccc(O)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C20 compound treatment 0.2 0.338 0.45 0.545 0.633 0.61 1.4 1.4086018258427 0.482326928496085 0.8929 0.9909 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C21 compound treatment -0.333 -0.195 -0.26 -0.455 -0.367 -0.36 0.0 0.00860182584269665 0.00350691360733426 -0.354 -0.8025 297849 ACon1_000061 COc1ccc2c(c1)[nH]c3c(C)nccc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C22 compound treatment 0.5 0.638 0.85 0.571 0.659 0.64 0.111 0.119601825842697 0.0487609582174805 0.8886 0.8337 3559835 ACon1_000062 COc1cc2ccc(=O)oc2c(CC=C(C)C)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C23 compound treatment 2.0 2.14 1.94 0.375 0.463 0.45 0.571 0.579601825842697 0.236300242187456 1.5155 0.7557 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 C24 compound treatment -0.25 -0.112 -0.15 -0.333 -0.245 -0.24 0.056 0.0646018258426967 0.0263377829602008 -0.2085 -0.7392 3557563 ACon1_000064 CC(=CC(O)C/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D01 compound treatment 0.0 0.138 0.18 -0.103 -0.0152 -0.01 -0.273 -0.264398174157303 -0.10779357448789 0.0356 0.1663 4614 ACon1_000065 CCCCCCC/C=C\[C@H](O)C#CC#C[C@@H](O)C=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D02 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 -0.1 -0.0913981741573034 -0.037262495951356 0.2736 0.7254 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D03 compound treatment 0.125 0.263 0.35 0.125 0.213 0.21 0.444 0.452601825842697 0.184523092047919 0.4283 0.958 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D04 compound treatment -0.222 -0.0843 -0.11 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 -0.1257 -0.8032 3559638 ACon1_000068 CC(=CCc1c(O)cc2OC(CC(=O)c2c1O)c3ccc(O)cc3)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D05 compound treatment 0.125 0.263 0.35 0.2 0.288 0.28 -0.111 -0.102398174157303 -0.041747131002812 0.3395 0.7541 3555862 ACon1_000069 OC(=O)CCCCCCC/C=C/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D06 compound treatment 0.333 0.471 0.63 0.556 0.644 0.62 1.0 1.0086018258427 0.411201009194237 0.9606 0.9837 3559157 ACon1_000070 COc1c(CO)c(O)cc2C(=O)c3ccccc3C(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D07 compound treatment 1.2 1.34 1.63 1.0 1.09 1.05 0.556 0.564601825842697 0.230184830753652 1.6833 0.8606 3557565 ACon1_000071 CC(=CCC/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D08 compound treatment -0.143 -0.00531 -0.01 -0.385 -0.297 -0.29 -0.25 -0.241398174157303 -0.0984166102893915 -0.227 -0.7464 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D09 compound treatment 0.133 0.271 0.36 -0.1 -0.0122 -0.01 0.091 0.0996018258426967 0.0406070763057424 0.2256 0.6191 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D10 compound treatment 3.7 3.84 2.27 5.364 5.45 1.76 2.889 2.8976018258427 0.62687491563407 2.6883 0.9143 3614338 ACon1_000074 CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N2CCCC2C(=O)Nc3c(O)cccc3C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D11 mock treatment -0.417 -0.279 -0.37 -0.667 -0.579 -0.56 -0.692 -0.683398174157303 -0.278617400538803 -0.7002 -0.9604 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D12 mock treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 -0.0434 -0.2911 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D13 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.1313 0.6341 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D14 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.4202 0.7534 3554269 ACon1_000076 CCCCCC(O)CC(O)CC(=O)OC(CC(O)CCCCC)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D15 mock treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.2244 0.6159 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D16 mock treatment -0.375 -0.237 -0.32 -0.273 -0.185 -0.18 -0.222 -0.213398174157303 -0.0870011756129582 -0.3369 -0.8993 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D17 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.0456 0.2133 3559890 ACon1_000077 COc1c(O)cc2occ(c3ccccc3O)c(=O)c2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D18 compound treatment 2.111 2.25 1.97 2.0 2.09 1.37 0.25 0.258601825842697 0.10543043750406 1.9919 0.8282 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D19 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.1835 0.88 3557614 ACon1_000079 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D20 compound treatment 0.286 0.424 0.57 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.2663 0.4618 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D21 compound treatment 0.154 0.292 0.39 1.692 1.78 1.3 1.583 1.5916018258427 0.508097579265813 1.2675 0.8761 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D22 compound treatment 2.917 3.05 2.15 1.615 1.7 1.28 1.091 1.0996018258427 0.429570645988701 2.2272 0.8774 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D23 compound treatment 0.0 0.138 0.18 0.071 0.159 0.15 -0.308 -0.299398174157303 -0.122062867833432 0.1246 0.4629 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 D24 compound treatment 4.667 4.8 2.38 5.583 5.67 1.77 0.706 0.714601825842697 0.291338945091688 2.5653 0.8602 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E01 mock treatment 0.0 0.138 0.18 -0.75 -0.662 -0.64 -0.557 -0.548398174157303 -0.223578697634571 -0.393 -0.5586 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E02 mock treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.278 -0.269398174157303 -0.109832044965825 -0.0199 -0.0826 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E03 compound treatment -0.25 -0.112 -0.15 -0.4 -0.312 -0.3 -0.375 -0.366398174157303 -0.149378372237754 -0.3474 -0.9414 451 ACon1_000085 Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E04 compound treatment 0.0 0.138 0.18 0.9 0.988 0.96 0.25 0.258601825842697 0.10543043750406 0.7194 0.7342 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E05 compound treatment 0.143 0.281 0.38 -0.2 -0.112 -0.11 -0.375 -0.366398174157303 -0.149378372237754 0.0677 0.1618 1225 ACon1_000087 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E06 compound treatment 0.25 0.388 0.52 0.5 0.588 0.57 0.5 0.508601825842697 0.207353961400786 0.7475 0.9377 3557593 ACon1_000088 C/C(=C/CO)/CC[C@@H]1[C@@](C)(O)CCC2C(C)(C)CCC[C@@]12C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E07 compound treatment 0.375 0.513 0.69 -0.25 -0.162 -0.16 -0.222 -0.213398174157303 -0.0870011756129582 0.2548 0.3596 3559517 ACon1_000089 C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@]1(CCc3ccoc3)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E08 compound treatment -0.222 -0.0843 -0.11 -0.222 -0.134 -0.13 -0.111 -0.102398174157303 -0.041747131002812 -0.1642 -0.9277 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E09 mock treatment 0.286 0.424 0.57 -0.25 -0.162 -0.16 -0.143 -0.134398174157303 -0.0547933420615929 0.2047 0.3468 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E10 mock treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.0134 0.1318 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E11 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E12 compound treatment -0.237 -0.0993 -0.13 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 -0.1055 -0.7368 3557829 ACon1_000092 CC(C)(O)[C@@H]1CC[C@@]2(C)C[C@@H](O)CC(=C)C2C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E13 compound treatment -0.048 0.0897 0.12 5.111 5.2 1.74 -0.596 -0.587398174157303 -0.23947876736246 0.9352 0.5314 1052342 ACon1_000093 Oc1ccc2c(=O)cc(oc2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E14 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 -0.133 -0.124398174157303 -0.0507164011057238 0.0702 0.3669 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E15 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E16 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E17 mock treatment -0.111 0.0267 0.04 -0.222 -0.134 -0.13 -0.125 -0.116398174157303 -0.0474548483410286 -0.0818 -0.5727 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E18 mock treatment -0.125 0.0127 0.02 -0.222 -0.134 -0.13 -0.25 -0.241398174157303 -0.0984166102893915 -0.122 -0.7447 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E19 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 -0.3 -0.291398174157303 -0.118801315068737 -0.0994 -0.3077 976 ACon1_000097 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E20 compound treatment -0.25 -0.112 -0.15 -0.444 -0.356 -0.34 -0.065 -0.0563981741573034 -0.0229932026058144 -0.2991 -0.7936 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E21 compound treatment 0.0 0.138 0.18 0.065 0.153 0.15 0.0 0.00860182584269665 0.00350691360733426 0.1937 0.8202 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E22 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.184 0.5212 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E23 compound treatment 0.0 0.138 0.18 0.286 0.374 0.36 0.0 0.00860182584269665 0.00350691360733426 0.3173 0.7813 1013994 ACon1_000101 Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 E24 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 3554732 ACon1_000102 COC(=O)c1cccc2nc3c(cccc3nc12)C(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F01 mock treatment -0.286 -0.148 -0.2 -0.4 -0.312 -0.3 -0.5 -0.491398174157303 -0.200340134186117 -0.4046 -0.9791 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F02 mock treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 0.0692 0.3642 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F03 compound treatment 0.143 0.281 0.38 -0.143 -0.0552 -0.05 -0.111 -0.102398174157303 -0.041747131002812 0.1617 0.4241 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F04 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.2 0.208601825842697 0.0850457327247149 0.2045 0.93 3559590 ACon1_000104 CC1=CC(=O)C2=C(C)CCC3[C@H](OC(=O)C3=C)[C@@H]12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F05 compound treatment 0.143 0.281 0.38 0.333 0.421 0.41 -0.125 -0.116398174157303 -0.0474548483410286 0.4245 0.7635 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F06 compound treatment 0.714 0.852 1.14 0.111 0.199 0.19 0.4 0.408601825842697 0.166584551842096 0.8646 0.7412 3554203 ACon1_000106 CCc1c(O)cc(OC)c2C(=O)C[C@@H](C)Oc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F07 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.1313 0.6341 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F08 compound treatment 0.125 0.263 0.35 0.111 0.199 0.19 0.25 0.258601825842697 0.10543043750406 0.3748 0.905 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F09 mock treatment -0.222 -0.0843 -0.11 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.1537 -0.7951 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F10 mock treatment -0.25 -0.112 -0.15 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.2047 -0.9207 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F11 compound treatment 1.375 1.51 1.72 0.25 0.338 0.33 0.143 0.151601825842697 0.0618071692762614 1.2149 0.6953 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F12 compound treatment 2.714 2.85 2.11 1.429 1.52 1.22 1.625 1.6336018258427 0.513550442571641 2.2206 0.8906 1216977 ACon1_000110 CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F13 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.083 -0.0743981741573033 -0.0303316963263787 0.2343 0.6463 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F14 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.3 0.308601825842697 0.125815142283405 0.166 0.7406 3552034 ACon1_000112 C/C=C(\C)/C(=O)OC(\C=C\C(O)C(C)O)C1OC(=O)C=C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F15 compound treatment -0.143 -0.00531 -0.01 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.1169 0.5669 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F16 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 -0.111 -0.102398174157303 -0.041747131002812 -0.0549 -0.181 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F17 mock treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 -0.25 -0.241398174157303 -0.0984166102893915 -0.0817 -0.7778 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F18 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F19 compound treatment 0.125 0.263 0.35 0.286 0.374 0.36 0.0 0.00860182584269665 0.00350691360733426 0.4137 0.8204 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F20 compound treatment 0.5 0.638 0.85 0.5 0.588 0.57 1.125 1.1336018258427 0.43606180569142 1.0725 0.9629 3554774 ACon1_000116 COc1c(OC/C=C(\C)/CC2OC(=O)C(=C2)C)ccc3ccc(=O)oc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F21 compound treatment 1.444 1.58 1.75 -0.111 -0.0232 -0.02 0.143 0.151601825842697 0.0618071692762614 1.0304 0.59 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F22 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.1198 0.8773 3557936 ACon1_000118 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)c(c4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)cc6)c3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F23 compound treatment -0.222 -0.0843 -0.11 -0.167 -0.0792 -0.08 -0.143 -0.134398174157303 -0.0547933420615929 -0.141 -0.9596 3553532 ACon1_000119 CC(C)C(=O)OC1c2c(C)coc2C(=O)C3[C@@H](O)CC[C@H](C)[C@@]13C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 F24 compound treatment 1.143 1.28 1.6 1.571 1.66 1.26 2.429 2.4376018258427 0.594324863440263 1.9976 0.94 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G01 compound treatment 0.286 0.424 0.57 0.25 0.338 0.33 0.5 0.508601825842697 0.207353961400786 0.6356 0.9263 3559490 ACon1_000121 CC1(C)CCC[C@@]2(C)[C@H](CC/C(=C/CO)/CO)C(=CCC12)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G02 compound treatment 0.429 0.567 0.76 -0.143 -0.0552 -0.05 0.125 0.133601825842697 0.0544686755556971 0.438 0.5752 3060043 ACon1_000122 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CCC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G03 mock treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.184 0.5212 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G04 mock treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 -0.222 -0.213398174157303 -0.0870011756129582 0.0252 0.1197 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G05 compound treatment 0.125 0.263 0.35 -0.333 -0.245 -0.24 1.111 1.1196018258427 0.433412246022565 0.3159 0.5211 3559421 ACon1_000123 C[C@H](C[C@@H]1CC=CC(=O)O1)OC(=O)CCc2ccc(O)c(O)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G06 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.0953 0.5141 3559357 ACon1_000124 COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G07 compound treatment 0.5 0.638 0.85 0.25 0.338 0.33 -0.041 -0.0323981741573034 -0.0132085443117288 0.6734 0.7374 3559500 ACon1_000125 C[C@@]1(CCC2C(=C1)CCC3[C@@](C)(CCCC23C)C(=O)O)C=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G08 compound treatment 0.444 0.582 0.78 0.9 0.988 0.96 0.2 0.208601825842697 0.0850457327247149 1.0503 0.85 3553967 ACon1_000126 CC1CC(=O)c2c(O)c3c(O)cc(O)c(c4c(O)cc(O)c5c(O)c6C(=O)CC(C)Oc6cc45)c3cc2O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G09 compound treatment -0.111 0.0267 0.04 -0.219 -0.131 -0.13 0.111 0.119601825842697 0.0487609582174805 -0.0246 -0.1747 3559571 ACon1_000127 COC(=O)/C=C(/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)\COC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G10 compound treatment 0.2 0.338 0.45 -0.1 -0.0122 -0.01 -0.273 -0.264398174157303 -0.10779357448789 0.1916 0.4127 3557671 ACon1_000128 OCCC(=O)c1ccc(O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G11 compound treatment 0.25 0.388 0.52 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.2805 0.5399 3559625 ACon1_000129 COC(=O)C1(C)CCCC(=C)C1CC/C(=C/CCc2ccoc2)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G12 compound treatment -0.455 -0.317 -0.42 -0.333 -0.245 -0.24 -0.062 -0.0533981741573034 -0.0217701203190537 -0.3945 -0.8108 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G13 compound treatment 0.0 0.138 0.18 2.25 2.34 1.42 0.25 0.258601825842697 0.10543043750406 0.9896 0.6871 3552088 ACon1_000131 C/C=C/C=C/C(=O)NCCc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G14 compound treatment 0.286 0.424 0.57 -0.118 -0.0302 -0.03 -0.111 -0.102398174157303 -0.041747131002812 0.286 0.503 3554659 ACon1_000132 COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G15 compound treatment 0.143 0.281 0.38 0.111 0.199 0.19 2.111 2.1196018258427 0.566870198119788 0.6551 0.9272 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G16 compound treatment 1.222 1.36 1.64 1.556 1.64 1.26 0.667 0.675601825842697 0.275438875363799 1.8345 0.8785 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G17 compound treatment -0.375 -0.237 -0.32 0.75 0.838 0.81 1.111 1.1196018258427 0.433412246022565 0.5355 0.5504 926 ACon1_000135 Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G18 compound treatment 0.111 0.249 0.33 0.4 0.488 0.47 0.625 0.633601825842697 0.258315723349149 0.6138 0.97 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G19 mock treatment 0.0 0.138 0.18 -0.094 -0.00617 -0.01 -0.4 -0.391398174157303 -0.159570724627427 0.0107 0.0439 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G20 mock treatment -0.222 -0.0843 -0.11 -0.083 0.00483 0.0 0.222 0.230601825842697 0.0940150028276267 -0.0081 -0.0551 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G21 compound treatment -0.111 0.0267 0.04 -0.364 -0.276 -0.27 -0.364 -0.355398174157303 -0.144893737186298 -0.2174 -0.7101 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G22 compound treatment 0.444 0.582 0.78 -0.312 -0.224 -0.22 1.526 1.5346018258427 0.500434750141379 0.6125 0.6449 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G23 compound treatment 1.444 1.58 1.75 0.0 0.0878 0.09 -0.071 -0.0623981741573033 -0.0254393671793359 1.042 0.5963 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 G24 compound treatment 0.0 0.138 0.18 -0.5 -0.412 -0.4 6.444 6.4526018258427 0.753647667839777 0.311 0.3564 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H01 compound treatment -0.333 -0.195 -0.26 0.2 0.288 0.28 1.0 1.0086018258427 0.411201009194237 0.2476 0.4412 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H02 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 -0.2 -0.191398174157303 -0.0780319055100464 -0.056 -0.6398 3559607 ACon1_000142 COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H03 mock treatment -0.25 -0.112 -0.15 -0.15 -0.0622 -0.06 0.429 0.437601825842697 0.178407680614116 -0.0184 -0.0765 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H04 mock treatment -0.125 0.0127 0.02 -0.2 -0.112 -0.11 -0.077 -0.0683981741573033 -0.0278855317528573 -0.069 -0.6085 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H05 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 0.1 0.108601825842697 0.0442763231660246 0.125 0.6592 1322 ACon1_000143 COc1cc2ccc(=O)oc2cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H06 compound treatment 0.0 0.138 0.18 0.091 0.179 0.17 -0.111 -0.102398174157303 -0.041747131002812 0.1821 0.7111 3559370 ACon1_000144 COc1cc2oc(=O)ccc2cc1CC(O)C(C)(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H07 compound treatment -0.1 0.0377 0.05 -0.273 -0.185 -0.18 0.0 0.00860182584269665 0.00350691360733426 -0.0724 -0.3887 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H08 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.0985 0.4372 3557705 ACon1_000146 O=C(/C=C/CCc1ccc2OCOc2c1)N3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H09 compound treatment 0.286 0.424 0.57 1.0 1.09 1.05 0.182 0.190601825842697 0.0777072390041506 0.98 0.8177 3553890 ACon1_000147 CC1(O)CC(=O)c2c(C1)ccc3C(=O)c4c(O)cccc4C(=O)c32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H10 compound treatment 2.818 2.96 2.13 2.077 2.16 1.39 0.615 0.623601825842697 0.25423878239328 2.1809 0.8523 3554182 ACon1_000148 CCC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H11 compound treatment 0.308 0.446 0.6 -0.2 -0.112 -0.11 1.333 1.3416018258427 0.471975266675781 0.5538 0.7212 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H12 compound treatment 5.111 5.25 2.42 7.2 7.29 1.84 0.071 0.0796018258426967 0.0324531943940044 2.4831 0.8152 3555354 ACon1_000150 COc1oc2cccc(C)c2c(=O)c1C(C)(C)C=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H13 compound treatment 1.429 1.57 1.74 0.889 0.977 0.95 1.889 1.8976018258427 0.544521141274429 1.8644 0.9081 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H14 compound treatment 1.143 1.28 1.6 0.889 0.977 0.95 0.1 0.108601825842697 0.0442763231660246 1.4967 0.8042 3557583 ACon1_000152 CC1CCC2=C(CCCC2(C)C(=O)O)C1(C)CCc3ccoc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H15 compound treatment 1.571 1.71 1.8 0.111 0.199 0.19 1.143 1.1516018258427 0.439421637483915 1.402 0.754 3558739 ACon1_000153 COc1cc(OC)c2ccc(=O)oc2c1CC(O)C(C)(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H16 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 2.889 2.8976018258427 0.62687491563407 0.3775 0.5619 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H17 compound treatment 1.571 1.71 1.8 0.1 0.188 0.18 1.778 1.7866018258427 0.532147374247189 1.4494 0.77 3557703 ACon1_000155 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H18 compound treatment 1.0 1.14 1.52 0.882 0.97 0.94 0.0 0.00860182584269665 0.00350691360733426 1.4222 0.7957 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H19 mock treatment -0.273 -0.135 -0.18 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.1931 -0.8059 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H20 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H21 compound treatment 0.385 0.523 0.7 0.3 0.388 0.38 0.0 0.00860182584269665 0.00350691360733426 0.6222 0.7844 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H22 compound treatment 0.813 0.951 1.27 0.154 0.242 0.23 -0.3 -0.291398174157303 -0.118801315068737 0.8003 0.6167 3557933 ACon1_000158 C/C=C(/C)\C(=O)OC1C(OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H23 compound treatment -0.083 0.0547 0.07 8.167 8.25 1.88 -0.143 -0.134398174157303 -0.0547933420615929 1.0953 0.5823 3555130 ACon1_000159 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 H24 compound treatment 7.0 7.14 2.55 3.091 3.18 1.56 0.0 0.00860182584269665 0.00350691360733426 2.3745 0.7942 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I01 compound treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 -0.311 -0.302398174157303 -0.123285950120193 -0.1728 -0.5741 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I02 compound treatment -0.222 -0.0843 -0.11 2.556 2.64 1.48 0.417 0.425601825842697 0.173515351467073 0.889 0.5953 2120761 ACon1_000162 COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I03 compound treatment -0.429 -0.291 -0.39 -0.083 0.00483 0.0 -0.222 -0.213398174157303 -0.0870011756129582 -0.2724 -0.6825 3559509 ACon1_000163 COC(=O)CCC(=O)OC[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)CC3(CCC12)C=C4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I04 compound treatment -0.143 -0.00531 -0.01 0.222 0.31 0.3 0.625 0.633601825842697 0.258315723349149 0.3182 0.8037 3557562 ACon1_000164 C/C(=C\COc1ccc2ccc(=O)oc2c1)/CC3OC(=O)C(=C3)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I05 mock treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.2244 0.6159 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I06 mock treatment -0.25 -0.112 -0.15 -0.222 -0.134 -0.13 -0.143 -0.134398174157303 -0.0547933420615929 -0.1933 -0.9386 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I07 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.2068 0.5594 3552640 ACon1_000165 C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]3(C)[C@H]1CCC3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I08 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.125 0.133601825842697 0.0544686755556971 0.1248 0.6456 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I09 compound treatment -0.053 0.0847 0.11 0.3 0.388 0.38 0.0 0.00860182584269665 0.00350691360733426 0.2842 0.7246 1036721 ACon1_000167 Oc1c(oc2ccccc2c1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I10 compound treatment 0.333 0.471 0.63 -0.125 -0.0372 -0.04 1.0 1.0086018258427 0.411201009194237 0.5799 0.7706 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I11 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.286 0.294601825842697 0.120107424945189 0.1548 0.6952 3553943 ACon1_000169 CC1=CCC[C@@H]2[C@@](C)(CCc3ccoc3)[C@@H](CC[C@]21C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I12 compound treatment 0.5 0.638 0.85 0.125 0.213 0.21 -0.571 -0.562398174157303 -0.229286414972787 0.4788 0.5282 3554710 ACon1_000170 COC(=O)c1cc(O)cc(OC)c1Oc2cc(C)cc(O)c2C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I13 compound treatment 0.0 0.138 0.18 -0.083 0.00483 0.0 -0.193 -0.184398174157303 -0.075178046840938 0.0656 0.3297 3559593 ACon1_000171 COc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I14 compound treatment 0.125 0.263 0.35 3.556 3.64 1.61 2.0 2.0086018258427 0.556067194301071 1.4539 0.8355 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I15 compound treatment 0.125 0.263 0.35 -0.333 -0.245 -0.24 0.286 0.294601825842697 0.120107424945189 0.135 0.3065 1032910 ACon1_000173 COc1ccc2OC(CC(=O)c2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I16 compound treatment 0.0 0.138 0.18 0.1 0.188 0.18 0.0 0.00860182584269665 0.00350691360733426 0.2133 0.8242 1362 ACon1_000174 COc1c2occc2cc3ccc(=O)oc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I17 compound treatment 0.143 0.281 0.38 0.2 0.288 0.28 0.0 0.00860182584269665 0.00350691360733426 0.3796 0.8121 1568908 ACon1_000175 COc1cccc2oc(cc(=O)c12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I18 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2273 0.8225 1498810 ACon1_000176 CC(=CCOc1c2ccoc2cc3oc(=O)ccc13)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I19 compound treatment -0.111 0.0267 0.04 -0.1 -0.0122 -0.01 -0.111 -0.102398174157303 -0.041747131002812 -0.0103 -0.1835 1913676 ACon1_000177 COc1ccc(cc1)C(=O)/C=C/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I20 compound treatment -0.125 0.0127 0.02 -0.222 -0.134 -0.13 0.6 0.608601825842697 0.248123370959476 0.078 0.2781 3559840 ACon1_000178 COc1cc2oc(=O)ccc2c(OC)c1CC(O)C(=C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I21 mock treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 0.125 0.133601825842697 0.0544686755556971 -0.0682 -0.4228 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I22 mock treatment -0.143 -0.00531 -0.01 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.0771 -0.5922 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I23 compound treatment 0.875 1.01 1.35 859.778 860.0 2.53 0.429 0.437601825842697 0.178407680614116 2.3475 0.8156 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 I24 compound treatment 1.571 1.71 1.8 0.5 0.588 0.57 0.667 0.675601825842697 0.275438875363799 1.5248 0.8006 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J01 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.0273 0.2657 3557805 ACon1_000181 CC1=CC(CC2(C)OC2COc3c4occc4cc5ccc(=O)oc35)OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J02 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.125 -0.116398174157303 -0.0474548483410286 0.1978 0.7057 3559624 ACon1_000182 COc1ccc(cc1)C2CC(=O)Oc3cc(O)cc(O)c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J03 compound treatment 0.143 0.281 0.38 0.125 0.213 0.21 0.143 0.151601825842697 0.0618071692762614 0.3713 0.8584 3559225 ACon1_000183 CC(=O)OCC(=C)[C@@H]1Cc2cc(ccc2O1)C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J04 compound treatment 0.143 0.281 0.38 -0.25 -0.162 -0.16 2.667 2.6756018258427 0.612071430886632 0.4794 0.6523 2060480 ACon1_000184 Oc1ccc(cc1)C2CC(=O)c3ccccc3O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J05 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.333 -0.324398174157303 -0.132255220223104 0.0091 0.0398 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J06 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.0315 0.3186 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J07 compound treatment 0.0 0.138 0.18 1.688 1.78 1.3 0.222 0.230601825842697 0.0940150028276267 0.9089 0.6925 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J08 compound treatment 0.125 0.263 0.35 -0.111 -0.0232 -0.02 0.333 0.341601825842697 0.139269047437773 0.2702 0.714 3614341 ACon1_000186 COc1c2C(=O)OCc2c(C)c3OC4(C)CC5(O)OCC6(C)OC7(CCC(C)(C4Cc13)C65O7)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J09 compound treatment 0.273 0.411 0.55 0.6 0.688 0.67 0.0 0.00860182584269665 0.00350691360733426 0.7035 0.8151 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J10 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.1237 0.5891 3557772 ACon1_000188 COc1cc(OC)c2ccc(=O)oc2c1CC(O)C(C)(C)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J11 compound treatment 1.857 1.99 1.9 -0.125 -0.0372 -0.04 -0.187 -0.178398174157303 -0.0727318822674166 1.0323 0.5438 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J12 compound treatment 3.167 3.3 2.2 1.889 1.98 1.35 3.625 3.6336018258427 0.66684741463902 2.4304 0.9134 3557412 ACon1_000190 Oc1ccc(/C=C\NC=O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J13 compound treatment 0.714 0.852 1.14 -0.125 -0.0372 -0.04 -0.273 -0.264398174157303 -0.10779357448789 0.5743 0.5019 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J14 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.1103 0.5078 3614342 ACon1_000192 O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c3cc(O)c(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J15 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 0.125 0.133601825842697 0.0544686755556971 0.1069 0.5364 3557791 ACon1_000193 CC(=CCc1c2OC(CC(=O)c2c(O)c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J16 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 1.4 1.4086018258427 0.482326928496085 0.4338 0.8292 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J17 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 -0.222 -0.213398174157303 -0.0870011756129582 0.1456 0.3764 3558159 ACon1_000195 COc1cc(ccc1O)C2CC(=O)c3c(O)cc(O)cc3O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J18 compound treatment -0.222 -0.0843 -0.11 0.326 0.414 0.4 0.5 0.508601825842697 0.207353961400786 0.286 0.615 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J19 compound treatment 0.143 0.281 0.38 -0.1 -0.0122 -0.01 -0.111 -0.102398174157303 -0.041747131002812 0.1857 0.4917 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J20 compound treatment 0.75 0.888 1.19 0.125 0.213 0.21 0.875 0.883601825842697 0.360239247245874 1.0121 0.8051 3557547 ACon1_000198 CC(OC1OC(CO)C(O)C(O)C1O)/C=C/C2(O)C(C)CC(=O)CC2(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J21 mock treatment 0.03 0.168 0.22 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.0812 0.3503 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J22 mock treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.0229 -0.6201 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J23 compound treatment -0.333 -0.195 -0.26 -0.125 -0.0372 -0.04 -0.308 -0.299398174157303 -0.122062867833432 -0.242 -0.8332 3559530 ACon1_000199 C[C@H]1C[C@@H]2O[C@@]31CCC(=C3[C@H]4OC(=O)C(=C)[C@@H]24)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 J24 compound treatment 3.857 3.99 2.29 0.714 0.802 0.78 4.0 4.0086018258427 0.683195872886673 2.1675 0.8612 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K01 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K02 compound treatment 0.25 0.388 0.52 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 0.2543 0.488 1449 ACon1_000202 CN1[C@@H](CCC1=O)c2cccnc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K03 compound treatment 0.571 0.709 0.95 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.5576 0.5872 3553119 ACon1_000203 C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC3=C(C)C(=O)C[C@@H]13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K04 compound treatment 0.75 0.888 1.19 0.111 0.199 0.19 -0.111 -0.102398174157303 -0.041747131002812 0.7721 0.6419 3557742 ACon1_000204 CC(=CCc1cc(O)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K05 compound treatment 1.75 1.89 1.86 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 1.2057 0.6431 3559441 ACon1_000205 COc1cc(ccc1O)c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K06 compound treatment 1.0 1.14 1.52 0.3 0.388 0.38 0.125 0.133601825842697 0.0544686755556971 1.1263 0.7186 3557579 ACon1_000206 OCC1OC(C(O)C(O)C1O)c2c(O)cc3oc(cc(=O)c3c2O)c4ccc(O)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K07 mock treatment -0.222 -0.0843 -0.11 -0.3 -0.212 -0.21 0.111 0.119601825842697 0.0487609582174805 -0.1555 -0.6498 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K08 mock treatment -0.111 0.0267 0.04 -0.545 -0.457 -0.44 -0.333 -0.324398174157303 -0.132255220223104 -0.3113 -0.6719 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K09 compound treatment -0.222 -0.0843 -0.11 -0.273 -0.185 -0.18 -0.5 -0.491398174157303 -0.200340134186117 -0.2843 -0.9751 1442461 ACon1_000207 COc1ccc2c(=O)cc(oc2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K10 compound treatment 3.222 3.36 2.2 3.778 3.87 1.63 -0.2 -0.191398174157303 -0.0780319055100464 2.1709 0.7909 3554705 ACon1_000208 COC(=O)c1cc(O)cc(OC)c1C(=O)c2c(O)cc(C)cc2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K11 compound treatment 1.571 1.71 1.8 0.333 0.421 0.41 2.933 2.9416018258427 0.629632735853636 1.636 0.8404 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K12 compound treatment -0.615 -0.477 -0.64 -0.281 -0.193 -0.19 0.867 0.875601825842697 0.356977694481179 -0.2703 -0.3581 3559363 ACon1_000210 C/C/1=C\CC\C(=C\CC\C(=C\C2OC(=O)C(=C)C2CC1)\C)\C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K13 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.047 0.5506 1250866 ACon1_000211 COc1ccc(cc1)C2CC(=O)c3ccccc3O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K14 compound treatment 1.429 1.57 1.74 -0.125 -0.0372 -0.04 0.444 0.452601825842697 0.184523092047919 1.0897 0.623 3557490 ACon1_000212 CC12CCCC(CO)(CO)C2C(=O)CC3(CC4CCC31)CC4=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K15 mock treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 0.286 0.294601825842697 0.120107424945189 0.0584 0.4612 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K16 mock treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 -0.1 -0.0913981741573034 -0.037262495951356 0.1604 0.452 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K17 compound treatment 0.125 0.263 0.35 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.3338 0.8019 3559604 ACon1_000213 Oc1ccc2C(=O)/C(=C/c3ccc(O)c(O)c3)/Oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K18 compound treatment 0.125 0.263 0.35 0.273 0.361 0.35 0.0 0.00860182584269665 0.00350691360733426 0.4065 0.8206 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K19 compound treatment 0.0 0.138 0.18 0.167 0.255 0.25 0.091 0.0996018258426967 0.0406070763057424 0.2722 0.8766 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K20 compound treatment 0.7 0.838 1.12 0.583 0.671 0.65 0.0 0.00860182584269665 0.00350691360733426 1.0236 0.7907 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K21 compound treatment -0.1 0.0377 0.05 -0.182 -0.0942 -0.09 -0.182 -0.173398174157303 -0.0706934117894821 -0.0644 -0.5113 1026747 ACon1_000217 OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K22 compound treatment 0.0 0.138 0.18 0.444 0.532 0.51 0.25 0.258601825842697 0.10543043750406 0.4644 0.8339 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K23 mock treatment -0.2 -0.0623 -0.08 -0.125 -0.0372 -0.04 -0.2 -0.191398174157303 -0.0780319055100464 -0.1139 -0.9519 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 K24 mock treatment -0.714 -0.576 -0.77 -0.348 -0.26 -0.25 -0.083 -0.0743981741573033 -0.0303316963263787 -0.6077 -0.7493 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L01 compound treatment -0.222 -0.0843 -0.11 -0.222 -0.134 -0.13 -0.1 -0.0913981741573034 -0.037262495951356 -0.1616 -0.9182 3526 ACon1_000219 Oc1ccc2ccc(=O)oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L02 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.1132 0.8848 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L03 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 3558112 ACon1_000221 COc1cc(O)cc(O)c1C(=O)/C=C/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L04 compound treatment 0.333 0.471 0.63 0.0 0.0878 0.09 -0.04 -0.0313981741573034 -0.0128008502161419 0.405 0.6377 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L05 compound treatment 0.0 0.138 0.18 0.2 0.288 0.28 2.0 2.0086018258427 0.556067194301071 0.5882 0.9068 2137 ACon1_000223 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L06 compound treatment 0.6 0.738 0.99 1.857 1.94 1.34 0.333 0.341601825842697 0.139269047437773 1.4231 0.8526 3559437 ACon1_000224 CC(=CC(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L07 mock treatment -0.3 -0.162 -0.22 -0.364 -0.276 -0.27 -0.111 -0.102398174157303 -0.041747131002812 -0.3038 -0.8757 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L08 mock treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.158 -0.149398174157303 -0.0609087534953964 0.0084 0.0378 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L09 compound treatment 2.467 2.6 2.06 1.667 1.75 1.29 1.077 1.0856018258427 0.426841079194752 2.1812 0.8836 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L10 compound treatment 0.0 0.138 0.18 -0.385 -0.297 -0.29 -0.3 -0.291398174157303 -0.118801315068737 -0.1285 -0.3552 3558043 ACon1_000226 COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L11 compound treatment 0.231 0.369 0.49 8.6 8.69 1.89 -0.214 -0.205398174157303 -0.083739622848263 1.3288 0.6789 3554965 ACon1_000227 COc1cc(O)c(C(=O)O)c(c1)c2cc(O)c(O)cc2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L12 compound treatment -0.222 -0.0843 -0.11 -0.562 -0.474 -0.46 -0.125 -0.116398174157303 -0.0474548483410286 -0.3575 -0.7525 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L13 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.3033 0.5712 3551952 ACon1_000229 C/C(=C\1/CCC2(COC3C2)C1CCC3(O)C(=O)O)/CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L14 compound treatment 0.333 0.471 0.63 0.286 0.374 0.36 0.3 0.308601825842697 0.125815142283405 0.6449 0.8754 3557691 ACon1_000230 CC(C)C1C(OC(=O)/C=C/c2ccccc2)C3OC1CC(C)(O)C(CCC3(C)O)OC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L15 mock treatment -0.25 -0.112 -0.15 -0.143 -0.0552 -0.05 0.125 0.133601825842697 0.0544686755556971 -0.0861 -0.5111 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L16 mock treatment -0.25 -0.112 -0.15 -0.143 -0.0552 -0.05 -0.111 -0.102398174157303 -0.041747131002812 -0.1416 -0.8597 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L17 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 0.111 0.119601825842697 0.0487609582174805 0.2101 0.5896 1029504 ACon1_000231 Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L18 compound treatment 0.111 0.249 0.33 0.273 0.361 0.35 -0.154 -0.145398174157303 -0.0592779771130488 0.3594 0.7397 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L19 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 0.556 0.564601825842697 0.230184830753652 0.4596 0.8514 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L20 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 -0.125 -0.116398174157303 -0.0474548483410286 -0.0582 -0.1913 3557549 ACon1_000234 C[C@](OC(=O)/C=C/c1ccc(O)c(O)c1)([C@@H](O)CO)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L21 compound treatment -0.182 -0.0443 -0.06 -0.538 -0.45 -0.44 -0.25 -0.241398174157303 -0.0984166102893915 -0.3427 -0.7602 3559569 ACon1_000235 COC(=O)/C=C(\C)/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L22 compound treatment 0.75 0.888 1.19 0.5 0.588 0.57 0.385 0.393601825842697 0.160469140408292 1.1064 0.8345 3557634 ACon1_000236 C/C=C(/C)\C(=O)OC1C(OC(=O)/C(=C\C)/C)C(C)(C)Oc2ccc3ccc(=O)oc3c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L23 mock treatment -0.417 -0.279 -0.37 -0.714 -0.626 -0.61 -0.6 -0.591398174157303 -0.241109543744808 -0.7048 -0.9376 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 L24 mock treatment 0.1 0.238 0.32 -0.562 -0.474 -0.46 0.125 0.133601825842697 0.0544686755556971 -0.0502 -0.0895 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M01 compound treatment -0.478 -0.34 -0.45 -0.182 -0.0942 -0.09 -0.515 -0.506398174157303 -0.206455545619921 -0.4345 -0.8556 3559074 ACon1_000237 COc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M02 compound treatment -0.222 -0.0843 -0.11 4.889 4.98 1.72 1.5 1.5086018258427 0.496834224667043 1.2175 0.677 959 ACon1_000238 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M03 compound treatment -0.125 0.0127 0.02 -0.417 -0.329 -0.32 -0.375 -0.366398174157303 -0.149378372237754 -0.2605 -0.7391 1002015 ACon1_000239 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M04 compound treatment 0.143 0.281 0.38 0.7 0.788 0.76 0.125 0.133601825842697 0.0544686755556971 0.6885 0.8082 3557491 ACon1_000240 CC12CC3(CC2C1CC34)CCC5C(CO)(CO)CC(=O)CC45C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M05 compound treatment 0.143 0.281 0.38 0.167 0.255 0.25 0.364 0.372601825842697 0.151907564400967 0.4468 0.9425 3559514 ACon1_000241 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CC(=O)C=C2C)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M06 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M07 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.1015 0.5502 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M08 compound treatment 0.25 0.388 0.52 -0.222 -0.134 -0.13 0.875 0.883601825842697 0.360239247245874 0.4322 0.6707 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M09 mock treatment 1.0 1.14 1.52 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.9292 0.61 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M10 mock treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 -0.143 -0.134398174157303 -0.0547933420615929 -0.0565 -0.857 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M11 compound treatment -0.143 -0.00531 -0.01 0.5 0.588 0.57 0.143 0.151601825842697 0.0618071692762614 0.3602 0.6291 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M12 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.1237 0.5891 3554653 ACon1_000246 COC(=O)C(=C)CCCCCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M13 mock treatment 0.0 0.138 0.18 -0.231 -0.143 -0.14 -0.51 -0.501398174157303 -0.204417075141986 -0.0918 -0.298 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M14 mock treatment 0.143 0.281 0.38 -0.2 -0.112 -0.11 -0.1 -0.0913981741573034 -0.037262495951356 0.1324 0.3374 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M15 compound treatment 0.125 0.263 0.35 0.9 0.988 0.96 0.429 0.437601825842697 0.178407680614116 0.858 0.8294 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M16 compound treatment 0.0 0.138 0.18 0.333 0.421 0.41 0.125 0.133601825842697 0.0544686755556971 0.373 0.828 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M17 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.3209 0.6086 1502018 ACon1_000249 COc1ccc2oc(cc(=O)c2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M18 compound treatment -0.25 -0.112 -0.15 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.1597 -0.8041 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M19 compound treatment -0.143 -0.00531 -0.01 -0.2 -0.112 -0.11 -0.125 -0.116398174157303 -0.0474548483410286 -0.0942 -0.7934 1012 ACon1_000251 Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M20 compound treatment -0.125 0.0127 0.02 0.571 0.659 0.64 0.0 0.00860182584269665 0.00350691360733426 0.3801 0.5957 3559846 ACon1_000252 OC[C@H]1O[C@@H](Oc2ccccc2/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M21 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.0176 0.1803 3559747 ACon1_000253 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M22 compound treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 -0.286 -0.277398174157303 -0.11309359773052 -0.1462 -0.7524 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M23 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.0946 0.8881 3559655 ACon1_000255 COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(OC)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 M24 compound treatment 0.0 0.138 0.18 -0.286 -0.198 -0.19 -0.105 -0.0963981741573033 -0.0393009664292906 -0.0272 -0.1012 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N01 compound treatment 0.429 0.567 0.76 -0.125 -0.0372 -0.04 -0.222 -0.213398174157303 -0.0870011756129582 0.3663 0.4799 3558015 ACon1_000257 COc1c(O)cc2OC(CC(=O)c2c1O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N02 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.2162 0.9462 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N03 compound treatment -0.143 -0.00531 -0.01 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.1169 0.5669 3557706 ACon1_000259 O=C(CCCCCC/C=C/c1ccc2OCOc2c1)N3CCCCC3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N04 compound treatment 0.125 0.263 0.35 -0.176 -0.0882 -0.09 -0.091 -0.0823981741573033 -0.0335932490910739 0.1341 0.3694 1538 ACon1_000260 Oc1ccc(c(O)c1)c2oc3cc(O)cc(O)c3c(=O)c2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N05 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 -0.25 -0.241398174157303 -0.0984166102893915 0.0426 0.204 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N06 compound treatment 0.143 0.281 0.38 0.905 0.993 0.96 0.286 0.294601825842697 0.120107424945189 0.841 0.8095 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N07 compound treatment -0.143 -0.00531 -0.01 -0.4 -0.312 -0.3 -0.111 -0.102398174157303 -0.041747131002812 -0.2027 -0.6642 3553729 ACon1_000263 CC(CO)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N08 compound treatment 0.0 0.138 0.18 0.4 0.488 0.47 0.0 0.00860182584269665 0.00350691360733426 0.381 0.7515 3614345 ACon1_000264 CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC3C(=CCC4C(C)(CCCC34C)C(=O)O)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N09 mock treatment -0.176 -0.0383 -0.05 -0.286 -0.198 -0.19 0.0 0.00860182584269665 0.00350691360733426 -0.1383 -0.6964 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N10 mock treatment 0.0 0.138 0.18 -0.5 -0.412 -0.4 0.0 0.00860182584269665 0.00350691360733426 -0.1221 -0.2779 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N11 compound treatment 0.4 0.538 0.72 0.375 0.463 0.45 0.125 0.133601825842697 0.0544686755556971 0.7052 0.8308 3559351 ACon1_000265 CCCCC(CCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N12 compound treatment 1.5 1.64 1.77 0.75 0.838 0.81 1.429 1.4376018258427 0.486645883289514 1.7703 0.8827 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N13 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.182 -0.173398174157303 -0.0706934117894821 0.0447 0.2229 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N14 mock treatment -0.286 -0.148 -0.2 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.1626 -0.7857 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N15 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 -0.25 -0.241398174157303 -0.0984166102893915 -0.0817 -0.7778 2181 ACon1_000267 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3cc(O)c(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N16 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0717 0.7771 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N17 compound treatment 0.167 0.305 0.41 1.0 1.09 1.05 -0.375 -0.366398174157303 -0.149378372237754 0.757 0.6646 3557477 ACon1_000269 Oc1ccc2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N18 compound treatment 0.167 0.305 0.41 0.6 0.688 0.67 0.0 0.00860182584269665 0.00350691360733426 0.6217 0.7963 270 ACon1_000270 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N19 compound treatment -0.286 -0.148 -0.2 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0633 -0.2936 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N20 compound treatment 0.429 0.567 0.76 0.889 0.977 0.95 0.625 0.633601825842697 0.258315723349149 1.1326 0.9141 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N21 compound treatment 0.667 0.805 1.08 -0.455 -0.367 -0.36 -0.111 -0.102398174157303 -0.041747131002812 0.3917 0.3455 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N22 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.556 0.564601825842697 0.230184830753652 0.3986 0.8891 3552601 ACon1_000274 C[C@@H](CC[C@H]1C(=CC(=O)C2C(C)(C)CCC[C@]12C)C)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N23 compound treatment -0.1 0.0377 0.05 -0.25 -0.162 -0.16 4.571 4.5796018258427 0.70436991732114 0.3451 0.477 1307633 ACon1_000275 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 N24 compound treatment 1.571 1.71 1.8 2.143 2.23 1.4 2.0 2.0086018258427 0.556067194301071 2.1684 0.9241 3557790 ACon1_000276 CC1CCC(=O)C2(O)CC(=O)C3C(C3(C)C)C12C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O01 compound treatment 0.25 0.388 0.52 -0.1 -0.0122 -0.01 -0.2 -0.191398174157303 -0.0780319055100464 0.2474 0.4719 3559471 ACon1_000277 C[C@@]12CCCC(=C)[C@@H]2C[C@@](O)(CC1)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O02 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.2096 0.938 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O03 compound treatment 0.286 0.424 0.57 0.143 0.231 0.22 0.125 0.133601825842697 0.0544686755556971 0.4875 0.7974 2069231 ACon1_000279 CC(=CCc1cc(ccc1O)C(=O)C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O04 compound treatment 1.222 1.36 1.64 0.556 0.644 0.62 1.0 1.0086018258427 0.411201009194237 1.546 0.8566 2091975 ACon1_000280 C/C=C/C=C/[C@H]1Cc2cc(O)cc(O)c2O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O05 compound treatment 0.556 0.694 0.93 0.0 0.0878 0.09 1.444 1.4526018258427 0.488843186618598 0.8667 0.8241 3559534 ACon1_000281 CC1C[C@@H]2OC(=O)C(=C)C2C[C@]34O[C@]4(C)CCC13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O06 compound treatment 0.625 0.763 1.02 1.333 1.42 1.19 0.375 0.383601825842697 0.156392199452423 1.3643 0.8675 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O07 compound treatment 2.6 2.74 2.09 0.182 0.27 0.26 1.625 1.6336018258427 0.513550442571641 1.6538 0.7629 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O08 compound treatment 0.0 0.138 0.18 -0.167 -0.0792 -0.08 -0.333 -0.324398174157303 -0.132255220223104 -0.0144 -0.06 1000088 ACon1_000284 OC1C(Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O09 compound treatment 0.8 0.938 1.25 -0.4 -0.312 -0.3 0.375 0.383601825842697 0.156392199452423 0.6395 0.4923 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O10 compound treatment -0.2 -0.0623 -0.08 0.778 0.866 0.84 0.091 0.0996018258426967 0.0406070763057424 0.4594 0.5446 3554190 ACon1_000286 CCC/C=C/C=C/C1C[C@@H](O)[C@@H](O)C(=O)[C@H]1CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O11 mock treatment -0.2 -0.0623 -0.08 -0.333 -0.245 -0.24 -0.333 -0.324398174157303 -0.132255220223104 -0.2615 -0.9201 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O12 mock treatment -0.667 -0.529 -0.71 -0.364 -0.276 -0.27 -0.357 -0.348398174157303 -0.14203987851719 -0.6449 -0.8379 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O13 compound treatment 0.3 0.438 0.59 0.273 0.361 0.35 0.25 0.258601825842697 0.10543043750406 0.6004 0.8707 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O14 compound treatment -0.125 0.0127 0.02 -0.143 -0.0552 -0.05 0.111 0.119601825842697 0.0487609582174805 0.0071 0.0956 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O15 compound treatment 0.0 0.138 0.18 0.333 0.421 0.41 0.125 0.133601825842697 0.0544686755556971 0.373 0.828 3559563 ACon1_000289 CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@](C)(O)C=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O16 compound treatment 0.111 0.249 0.33 0.375 0.463 0.45 -0.222 -0.213398174157303 -0.0870011756129582 0.4004 0.7091 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O17 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.2373 0.8196 3559643 ACon1_000291 OC(CCc1ccccc1)CC(=O)/C=C/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O18 compound treatment 0.889 1.03 1.37 0.6 0.688 0.67 0.778 0.786601825842697 0.320692919973945 1.362 0.8738 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O19 compound treatment 1.25 1.39 1.66 1.778 1.87 1.32 2.0 2.0086018258427 0.556067194301071 2.0398 0.9313 1071301 ACon1_000293 COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O20 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3503 0.6671 3557261 ACon1_000294 OC(=O)CCC(=O)Cc1ccccc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O21 compound treatment 0.0 0.138 0.18 -0.545 -0.457 -0.44 0.111 0.119601825842697 0.0487609582174805 -0.1212 -0.2514 1010377 ACon1_000295 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O22 compound treatment 3.818 3.96 2.29 0.222 0.31 0.3 -0.091 -0.0823981741573033 -0.0335932490910739 1.4758 0.639 3557778 ACon1_000296 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@@](C)(CO)CCC[C@]12C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O23 compound treatment 4.75 4.89 2.39 2.545 2.63 1.48 -0.222 -0.213398174157303 -0.0870011756129582 2.1836 0.7763 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 O24 compound treatment -0.231 -0.0933 -0.12 -0.3 -0.212 -0.21 -0.111 -0.102398174157303 -0.041747131002812 -0.2147 -0.8803 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P01 compound treatment 1.727 1.86 1.85 0.545 0.633 0.61 0.1 0.108601825842697 0.0442763231660246 1.4494 0.7423 3554303 ACon1_000299 CCCCCCCCCC[C@H](C(=O)O)[C@@]1(CCC(=O)O1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P02 compound treatment -0.111 0.0267 0.04 0.125 0.213 0.21 -0.2 -0.191398174157303 -0.0780319055100464 0.0945 0.4235 3553173 ACon1_000300 CC(=C)[C@@H]1CC[C@](C)(O)[C@H](C1)OC(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P03 compound treatment 0.556 0.694 0.93 1.25 1.34 1.16 0.625 0.633601825842697 0.258315723349149 1.3526 0.8986 3557492 ACon1_000301 CC12CC3(CC2C1CC34)CCC5C(CO)(CO)CC(O)CC45C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P04 compound treatment 0.6 0.738 0.99 1.0 1.09 1.05 0.545 0.553601825842697 0.225700195702196 1.3078 0.8955 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P05 compound treatment 1.875 2.01 1.9 0.7 0.788 0.76 0.6 0.608601825842697 0.248123370959476 1.6821 0.8147 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P06 compound treatment 0.125 0.263 0.35 0.273 0.361 0.35 -0.125 -0.116398174157303 -0.0474548483410286 0.3771 0.7577 3614348 ACon1_000304 COc1cc(O)c2C(=O)OC(O)(CO)C(C)c2c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P07 compound treatment 1.25 1.39 1.66 2.0 2.09 1.37 0.75 0.758601825842697 0.309277485297512 1.9278 0.8868 3557880 ACon1_000305 COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P08 compound treatment -0.04 0.0977 0.13 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.0147 0.0866 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P09 compound treatment -0.182 -0.0443 -0.06 2.9 2.99 1.53 -0.105 -0.0963981741573033 -0.0393009664292906 0.8271 0.5396 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P10 compound treatment 0.75 0.888 1.19 4.083 4.17 1.66 3.125 3.1336018258427 0.64105640210064 2.0148 0.9413 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P11 mock treatment -0.769 -0.631 -0.84 -0.75 -0.662 -0.64 -0.647 -0.638398174157303 -0.260271166237392 -1.0077 -0.9233 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P12 mock treatment -0.182 -0.0443 -0.06 -0.474 -0.386 -0.37 -0.051 -0.0423981741573033 -0.0172854852675978 -0.2601 -0.6862 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P13 compound treatment -0.065 0.0727 0.1 1.125 1.21 1.11 1.25 1.2586018258427 0.458373540044795 0.9605 0.7984 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P14 compound treatment 4.0 4.14 2.31 0.571 0.659 0.64 -0.182 -0.173398174157303 -0.0706934117894821 1.6624 0.6928 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P15 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.2833 0.7753 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P16 compound treatment 0.273 0.411 0.55 0.0 0.0878 0.09 6.5 6.5086018258427 0.754794271077932 0.8018 0.8556 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P17 compound treatment 0.222 0.36 0.48 1.75 1.84 1.31 -0.111 -0.102398174157303 -0.041747131002812 1.0114 0.7231 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P18 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P19 compound treatment 0.0 0.138 0.18 0.364 0.452 0.44 -0.111 -0.102398174157303 -0.041747131002812 0.3348 0.7026 3557267 ACon1_000315 NC(=O)Cc1ccc(O)c(Cl)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P20 compound treatment -0.143 -0.00531 -0.01 0.333 0.421 0.41 0.0 0.00860182584269665 0.00350691360733426 0.2332 0.5722 3557599 ACon1_000316 C[C@H]1CCC(CC=C1CCC(=O)C)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P21 compound treatment 1.462 1.6 1.75 2.067 2.15 1.39 0.533 0.541601825842697 0.220807866555154 1.9405 0.8638 3614352 ACon1_000317 COc1ccc(cc1)C(=O)O[C@H]2CC(=CCC3(C)CC[C@@](O)(C(C)C)[C@H]23)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P22 compound treatment 1.308 1.45 1.68 1.0 1.09 1.05 0.667 0.675601825842697 0.275438875363799 1.7399 0.8673 3557663 ACon1_000318 C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P23 compound treatment 6.222 6.36 2.51 6.5 6.59 1.81 -0.333 -0.324398174157303 -0.132255220223104 2.4184 0.7808 1113986 ACon1_000319 O=c1cccc2C3CNCC(C3)Cn21 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2290 P24 compound treatment 6.444 6.58 2.52 9.0 9.09 1.9 1.444 1.4526018258427 0.488843186618598 2.8368 0.8875 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A01 compound treatment -0.4 -0.262 -0.35 0.0 0.0878 0.09 -0.115 -0.106398174157303 -0.0433779073851596 -0.1784 -0.4909 3557665 ACon1_000321 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A02 compound treatment -0.143 -0.00531 -0.01 0.222 0.31 0.3 1.0 1.0086018258427 0.411201009194237 0.4065 0.7986 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A03 compound treatment 0.143 0.281 0.38 0.333 0.421 0.41 -0.111 -0.102398174157303 -0.041747131002812 0.4278 0.7701 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A04 compound treatment 0.125 0.263 0.35 0.083 0.171 0.17 0.0 0.00860182584269665 0.00350691360733426 0.3003 0.7735 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A05 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 -0.143 -0.134398174157303 -0.0547933420615929 0.1503 0.4208 3558051 ACon1_000325 COc1cc2ccc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A06 compound treatment -0.25 -0.112 -0.15 -0.158 -0.0702 -0.07 0.556 0.564601825842697 0.230184830753652 0.007 0.0247 3558231 ACon1_000326 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3cc(O)c(OC)c(OC)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A07 compound treatment 0.5 0.638 0.85 1.111 1.2 1.1 0.125 0.133601825842697 0.0544686755556971 1.16 0.8318 3558131 ACon1_000327 OCC1OC(Oc2cc(O)cc(/C=C/c3ccccc3)c2)C(O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A08 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.1198 0.8773 3553198 ACon1_000328 CC(=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A09 compound treatment -0.125 0.0127 0.02 1.7 1.79 1.3 0.222 0.230601825842697 0.0940150028276267 0.8143 0.625 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A10 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.286 0.294601825842697 0.120107424945189 0.1548 0.6952 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A11 compound treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 0.286 0.294601825842697 0.120107424945189 0.0534 0.288 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A12 compound treatment 0.125 0.263 0.35 0.143 0.231 0.22 0.111 0.119601825842697 0.0487609582174805 0.3599 0.8588 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A13 mock treatment -0.1 0.0377 0.05 -0.417 -0.329 -0.32 -0.07 -0.0613981741573034 -0.025031673083749 -0.1694 -0.5233 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A14 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.1339 0.6493 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A15 compound treatment 0.0 0.138 0.18 0.556 0.644 0.62 -0.111 -0.102398174157303 -0.041747131002812 0.4421 0.6787 3553760 ACon1_000333 CC(O)CCCCC(C(=O)O)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A16 compound treatment 0.0 0.138 0.18 0.778 0.866 0.84 0.222 0.230601825842697 0.0940150028276267 0.6446 0.7465 3559671 ACon1_000334 CC(CCOC(=O)C)CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A17 compound treatment 0.143 0.281 0.38 1.667 1.75 1.29 -0.111 -0.102398174157303 -0.041747131002812 0.9376 0.6973 3559515 ACon1_000335 COC(=O)/C=C(\C)/CCC1(C)C(C)CCC2(C)C1CC(=O)C=C2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A18 compound treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.0976 -0.6428 2082296 ACon1_000336 O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A19 compound treatment 0.25 0.388 0.52 0.538 0.626 0.61 0.25 0.258601825842697 0.10543043750406 0.7099 0.8827 3553961 ACon1_000337 CC1CC(=O)C2=C(C1)C(Cl)C(O)C3(O)C(O)c4c(O)cccc4C(=O)C23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A20 compound treatment -0.143 -0.00531 -0.01 0.286 0.374 0.36 -0.111 -0.102398174157303 -0.041747131002812 0.1808 0.4961 3557551 ACon1_000338 COc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c3C(=O)CC(Oc13)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A21 compound treatment -0.2 -0.0623 -0.08 0.462 0.55 0.53 0.556 0.564601825842697 0.230184830753652 0.3922 0.6693 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A22 compound treatment 0.125 0.263 0.35 0.2 0.288 0.28 0.0 0.00860182584269665 0.00350691360733426 0.3657 0.8156 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A23 compound treatment 0.0 0.138 0.18 0.286 0.374 0.36 -0.167 -0.158398174157303 -0.0645780003556786 0.278 0.676 3557890 ACon1_000341 COc1cc(cc(OC)c1OC)C(=O)OC2OC(CO)C(O)C(O)C2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 A24 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 218.846 218.854601825843 1.00584761737493 0.7627 0.7155 3558223 ACon1_000342 COc1cc(O)cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B01 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B02 compound treatment 0.0 0.138 0.18 1.143 1.23 1.12 -0.25 -0.241398174157303 -0.0984166102893915 0.6934 0.6111 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B03 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.25 -0.241398174157303 -0.0984166102893915 0.1684 0.5742 3557417 ACon1_000345 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C[C@]12C)C(C)(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B04 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.4468 0.647 3559419 ACon1_000346 COC(=O)/C=C/c1ccc(OC)c(/C=C/C(C)(C)O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B05 compound treatment 0.333 0.471 0.63 0.25 0.338 0.33 0.111 0.119601825842697 0.0487609582174805 0.5803 0.8163 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B06 compound treatment 0.25 0.388 0.52 0.429 0.517 0.5 0.143 0.151601825842697 0.0618071692762614 0.6238 0.8627 3555950 ACon1_000348 Oc1cccc(C(=O)NCC[C@@H](CNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B07 compound treatment -0.069 0.0687 0.09 0.125 0.213 0.21 0.625 0.633601825842697 0.258315723349149 0.3211 0.9363 3555286 ACon1_000349 COc1ccc2[C@H](C)[C@H]3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B08 compound treatment 0.0 0.138 0.18 1.333 1.42 1.19 0.25 0.258601825842697 0.10543043750406 0.8525 0.7069 715 ACon1_000350 COc1c2ccoc2c(OC)c3oc(C)cc(=O)c13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B09 compound treatment -0.2 -0.0623 -0.08 0.222 0.31 0.3 0.0 0.00860182584269665 0.00350691360733426 0.1271 0.4083 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B10 compound treatment -0.111 0.0267 0.04 0.857 0.945 0.91 0.286 0.294601825842697 0.120107424945189 0.6181 0.6694 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B11 compound treatment 0.556 0.694 0.93 -0.222 -0.134 -0.13 0.429 0.437601825842697 0.178407680614116 0.5634 0.591 1352 ACon1_000353 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B12 compound treatment 1.571 1.71 1.8 1.333 1.42 1.19 1.25 1.2586018258427 0.458373540044795 1.9872 0.9027 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B13 mock treatment -0.3 -0.162 -0.22 -0.143 -0.0552 -0.05 -0.25 -0.241398174157303 -0.0984166102893915 -0.2129 -0.8721 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B14 mock treatment 0.0 0.138 0.18 1.333 1.42 1.19 -0.25 -0.241398174157303 -0.0984166102893915 0.7348 0.6096 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B15 compound treatment 0.286 0.424 0.57 0.5 0.588 0.57 0.0 0.00860182584269665 0.00350691360733426 0.6576 0.819 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B16 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 0.1717 0.4529 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B17 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 3559769 ACon1_000357 COc1cc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B18 compound treatment -0.049 0.0887 0.12 0.375 0.463 0.45 0.75 0.758601825842697 0.309277485297512 0.5057 0.9076 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B19 compound treatment -0.375 -0.237 -0.32 -0.333 -0.245 -0.24 -0.333 -0.324398174157303 -0.132255220223104 -0.3966 -0.9494 3559817 ACon1_000359 COc1c(CC=C(C)C)cc(cc1CC=C(C)C)C2CC(=O)c3c(O)cc(O)cc3O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B20 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.2096 0.938 3554713 ACon1_000360 COC(=O)c1cc(OC)cc(OC)c1C(=O)c2coc(/C=C/C)c(OC)c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B21 compound treatment 0.7 0.838 1.12 -0.079 0.00883 0.01 0.0 0.00860182584269665 0.00350691360733426 0.6535 0.5835 3553590 ACon1_000361 CC(C)C1CCC2(C)CCC(O)C(C)(O)C2C1OC(=O)/C=C/c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B22 compound treatment 0.0 0.138 0.18 -0.077 0.0108 0.01 0.0 0.00860182584269665 0.00350691360733426 0.1143 0.6201 3558127 ACon1_000362 OCC1OC(OC2OC=CC3(O)C(OC(=O)c4ccc(O)cc4)C=C(CO)C23)C(O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B23 compound treatment 1.778 1.92 1.87 -0.1 -0.0122 -0.01 3.714 3.7226018258427 0.670932466010164 1.4607 0.7349 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 B24 compound treatment 2.0 2.14 1.94 2.714 2.8 1.5 3.0 3.0086018258427 0.633728996168941 2.3545 0.9286 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C01 compound treatment 0.0 0.138 0.18 0.375 0.463 0.45 0.0 0.00860182584269665 0.00350691360733426 0.367 0.7576 3557813 ACon1_000365 OC1COC(Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c4ccc(O)c(O)c4)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C02 compound treatment 0.125 0.263 0.35 -0.054 0.0338 0.03 0.0 0.00860182584269665 0.00350691360733426 0.2237 0.6342 3558044 ACon1_000366 OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C03 compound treatment 1.444 1.58 1.75 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 1.1208 0.6383 3557757 ACon1_000367 COc1cc(O)cc2occ(c3ccc(O)cc3)c(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C04 compound treatment 0.625 0.763 1.02 0.8 0.888 0.86 0.556 0.564601825842697 0.230184830753652 1.2179 0.8999 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C05 compound treatment 0.25 0.388 0.52 -0.286 -0.198 -0.19 0.0 0.00860182584269665 0.00350691360733426 0.1905 0.3446 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C06 compound treatment 0.875 1.01 1.35 1.333 1.42 1.19 0.125 0.133601825842697 0.0544686755556971 1.4984 0.8318 3554832 ACon1_000370 COc1cc(c(OC)cc1O)c2coc3cc(O)cc(O)c3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C07 compound treatment 1.5 1.64 1.77 1.444 1.53 1.22 0.875 0.883601825842697 0.360239247245874 1.9359 0.8877 3558135 ACon1_000371 COc1cc2OC(CC(=O)c2c(OC)c1C)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C08 compound treatment 1.0 1.14 1.52 0.1 0.188 0.18 0.2 0.208601825842697 0.0850457327247149 1.0321 0.6728 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C09 compound treatment 0.077 0.215 0.29 -0.273 -0.185 -0.18 -0.1 -0.0913981741573034 -0.037262495951356 0.0407 0.1194 703 ACon1_000373 OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C10 compound treatment 2.222 2.36 2.0 0.25 0.338 0.33 1.333 1.3416018258427 0.471975266675781 1.6168 0.7765 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C11 mock treatment 0.375 0.513 0.69 0.5 0.588 0.57 0.111 0.119601825842697 0.0487609582174805 0.7525 0.8434 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C12 mock treatment -0.462 -0.324 -0.43 -0.2 -0.112 -0.11 -0.113 -0.104398174157303 -0.0425625191939858 -0.3376 -0.7519 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C13 compound treatment 0.5 0.638 0.85 1.0 1.09 1.05 0.75 0.758601825842697 0.309277485297512 1.2789 0.9201 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C14 compound treatment 0.375 0.513 0.69 0.375 0.463 0.45 0.111 0.119601825842697 0.0487609582174805 0.6826 0.8321 3557399 ACon1_000376 OC1C=CC(O)C23OC13C(O)C=CC42Oc5cccc6cccc(O4)c56 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C15 mock treatment 0.286 0.424 0.57 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.3082 0.5431 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C16 mock treatment 0.5 0.638 0.85 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.5694 0.6636 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C17 compound treatment 0.875 1.01 1.35 -0.143 -0.0552 -0.05 0.222 0.230601825842697 0.0940150028276267 0.805 0.5928 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C18 compound treatment 7.0 7.14 2.55 1.9 1.99 1.35 0.0 0.00860182584269665 0.00350691360733426 2.2551 0.781 3557463 ACon1_000378 COc1cc(oc(=O)c1)C2C3(O)CC4OC(=O)C3(O)C(C(=O)c5ccccc5)C2(O)C4O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C19 compound treatment -0.111 0.0267 0.04 -0.1 -0.0122 -0.01 0.222 0.230601825842697 0.0940150028276267 0.0681 0.6724 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C20 compound treatment 1.0 1.14 1.52 0.273 0.361 0.35 0.222 0.230601825842697 0.0940150028276267 1.134 0.7254 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C21 compound treatment -0.312 -0.174 -0.23 -0.273 -0.185 -0.18 0.0 0.00860182584269665 0.00350691360733426 -0.236 -0.8027 3557766 ACon1_000381 CC1=C2C/C=C(\C)/C(C/C=C(\C)/CC2OC1=O)OC3OC(CO)C(O)C(O)C3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C22 compound treatment 0.0 0.138 0.18 2.167 2.25 1.41 -0.182 -0.173398174157303 -0.0706934117894821 0.8784 0.6178 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C23 compound treatment 2.556 2.69 2.08 0.125 0.213 0.21 0.8 0.808601825842697 0.329662190076857 1.5104 0.7137 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 C24 compound treatment 0.0 0.138 0.18 3.667 3.75 1.62 0.0 0.00860182584269665 0.00350691360733426 1.0451 0.64 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D01 compound treatment -0.182 -0.0443 -0.06 0.0 0.0878 0.09 -0.133 -0.124398174157303 -0.0507164011057238 -0.0144 -0.1246 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D02 compound treatment 1.625 1.76 1.82 0.286 0.374 0.36 1.0 1.0086018258427 0.411201009194237 1.4954 0.788 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D03 compound treatment 0.875 1.01 1.35 0.222 0.31 0.3 0.2 0.208601825842697 0.0850457327247149 1.0039 0.7226 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D04 compound treatment 0.0 0.138 0.18 0.429 0.517 0.5 0.333 0.341601825842697 0.139269047437773 0.4756 0.863 3559732 ACon1_000388 CC1=C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]3[C@H]1CC[C@@]3(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D05 compound treatment 1.75 1.89 1.86 0.111 0.199 0.19 0.143 0.151601825842697 0.0618071692762614 1.2215 0.6524 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D06 compound treatment 2.556 2.69 2.08 2.333 2.42 1.44 0.5 0.508601825842697 0.207353961400786 2.1522 0.8478 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D07 compound treatment 2.875 3.01 2.14 3.833 3.92 1.64 1.222 1.2306018258427 0.453575794930475 2.4462 0.8938 3557737 ACon1_000391 CCCCCC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D08 compound treatment 0.0 0.138 0.18 3.2 3.29 1.57 0.125 0.133601825842697 0.0544686755556971 1.0444 0.6601 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D09 compound treatment 2.0 2.14 1.94 3.091 3.18 1.56 2.25 2.2586018258427 0.579461528097461 2.3536 0.9214 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D10 compound treatment 1.889 2.03 1.91 6.5 6.59 1.81 4.25 4.2586018258427 0.69295731195508 2.5486 0.9363 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D11 mock treatment -0.833 -0.695 -0.93 0.333 0.421 0.41 0.0 0.00860182584269665 0.00350691360733426 -0.2993 -0.295 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D12 mock treatment -0.444 -0.306 -0.41 0.154 0.242 0.23 0.333 0.341601825842697 0.139269047437773 -0.0208 -0.0423 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D13 compound treatment 0.556 0.694 0.93 0.182 0.27 0.26 0.667 0.675601825842697 0.275438875363799 0.8452 0.8436 3557863 ACon1_000395 CCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D14 compound treatment 1.125 1.26 1.59 0.75 0.838 0.81 0.3 0.308601825842697 0.125815142283405 1.4605 0.8151 3558515 ACon1_000396 C[C@H]1Oc2c(C(CC(=O)O)c3ccccc3)c4OC(C)(C)C=Cc4c(O)c2C(=O)[C@H]1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D15 mock treatment 0.714 0.852 1.14 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.7084 0.6205 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D16 mock treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.5 0.508601825842697 0.207353961400786 0.1894 0.8347 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D17 compound treatment 1.111 1.25 1.58 -0.1 -0.0122 -0.01 -0.143 -0.134398174157303 -0.0547933420615929 0.8766 0.5528 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D18 compound treatment 3.125 3.26 2.19 1.5 1.59 1.24 0.857 0.865601825842697 0.35290075352531 2.1843 0.8596 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D19 compound treatment 3.0 3.14 2.17 3.6 3.69 1.62 0.222 0.230601825842697 0.0940150028276267 2.2382 0.8275 3559700 ACon1_000399 CO[C@@H]1C[C@@]2(CC=C)[C@H](C)[C@H](OC2=C(OC)C1=O)c3ccc4OCOc4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D20 compound treatment 0.125 0.263 0.35 0.385 0.473 0.46 0.222 0.230601825842697 0.0940150028276267 0.5213 0.8918 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D21 compound treatment 0.938 1.08 1.44 1.25 1.34 1.16 0.308 0.316601825842697 0.1290766950481 1.5728 0.8501 3559727 ACon1_000401 COC(=O)CC(C)CC[C@H]1C(=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D22 compound treatment 0.086 0.224 0.3 1.071 1.16 1.09 2.25 2.2586018258427 0.579461528097461 1.1337 0.8955 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D23 compound treatment 0.25 0.388 0.52 5.556 5.64 1.77 5.077 5.0856018258427 0.720227092338044 1.7348 0.8776 3553349 ACon1_000403 CC(=O)O[C@H]1CC(=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@@]2(C)C1)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 D24 compound treatment 13.875 14.0 2.78 10.154 10.2 1.93 -0.182 -0.173398174157303 -0.0706934117894821 2.6793 0.7915 3554883 ACon1_000404 COc1cc(ccc1O)c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E01 mock treatment -0.2 -0.0623 -0.08 -0.125 -0.0372 -0.04 -0.571 -0.562398174157303 -0.229286414972787 -0.2012 -0.8161 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E02 mock treatment 0.143 0.281 0.38 -0.222 -0.134 -0.13 -0.222 -0.213398174157303 -0.0870011756129582 0.0914 0.2248 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E03 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E04 compound treatment 0.286 0.424 0.57 1.111 1.2 1.1 1.125 1.1336018258427 0.43606180569142 1.2151 0.925 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E05 compound treatment -0.143 -0.00531 -0.01 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.015 -0.6316 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E06 compound treatment -0.125 0.0127 0.02 3.143 3.23 1.56 0.125 0.133601825842697 0.0544686755556971 0.9438 0.6033 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E07 compound treatment -0.143 -0.00531 -0.01 -0.222 -0.134 -0.13 -0.25 -0.241398174157303 -0.0984166102893915 -0.1359 -0.8332 1524104 ACon1_000409 Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E08 compound treatment -0.111 0.0267 0.04 -0.105 -0.0172 -0.02 0.286 0.294601825842697 0.120107424945189 0.0803 0.6357 2060441 ACon1_000410 OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E09 mock treatment -0.1 0.0377 0.05 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.089 -0.5185 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E10 mock treatment 0.0 0.138 0.18 -0.286 -0.198 -0.19 -0.125 -0.116398174157303 -0.0474548483410286 -0.0319 -0.1182 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E11 compound treatment 1.714 1.85 1.85 -0.286 -0.198 -0.19 0.0 0.00860182584269665 0.00350691360733426 0.9587 0.5158 3614358 ACon1_000411 C[C@H]1CCC[C@@H](O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E12 compound treatment -0.091 0.0467 0.06 -0.286 -0.198 -0.19 0.083 0.0916018258426967 0.0373455235410472 -0.0532 -0.2592 3553963 ACon1_000412 CC1CC(=O)C2=C(C1)C3OC3C4(O)C(O)c5c(O)cccc5C(=O)C24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E13 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.061 -0.0523981741573034 -0.0213624262234668 0.143 0.7016 2565 ACon1_000413 COC1=CC(=O)OC1(O)C(=C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E14 compound treatment 0.125 0.263 0.35 3.0 3.09 1.54 -0.154 -0.145398174157303 -0.0592779771130488 1.0604 0.6689 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E15 compound treatment 0.375 0.513 0.69 3.538 3.63 1.61 0.125 0.133601825842697 0.0544686755556971 1.3562 0.775 3614360 ACon1_000415 COC1CC(=O)C2(C3C(CC(C)C)NC2=O)C(C=C(C)C3C)/C=C(\C)/CCC(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E16 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 3559688 ACon1_000416 COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E17 mock treatment -0.25 -0.112 -0.15 -0.143 -0.0552 -0.05 -0.125 -0.116398174157303 -0.0474548483410286 -0.1449 -0.8716 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E18 mock treatment -0.125 0.0127 0.02 -0.222 -0.134 -0.13 -0.125 -0.116398174157303 -0.0474548483410286 -0.0926 -0.6646 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E19 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.2383 0.6148 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E20 compound treatment 0.0 0.138 0.18 -0.071 0.0168 0.02 0.429 0.437601825842697 0.178407680614116 0.2187 0.8514 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E21 compound treatment 0.381 0.519 0.69 0.667 0.755 0.73 0.5 0.508601825842697 0.207353961400786 0.942 0.9158 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E22 compound treatment 0.857 0.995 1.33 -0.125 -0.0372 -0.04 -0.143 -0.134398174157303 -0.0547933420615929 0.7153 0.5373 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E23 compound treatment 0.429 0.567 0.76 0.25 0.338 0.33 0.571 0.579601825842697 0.236300242187456 0.7626 0.8885 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 E24 compound treatment 0.5 0.638 0.85 0.125 0.213 0.21 0.125 0.133601825842697 0.0544686755556971 0.6426 0.7313 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F01 mock treatment -0.333 -0.195 -0.26 -0.125 -0.0372 -0.04 -0.375 -0.366398174157303 -0.149378372237754 -0.2578 -0.8509 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F02 mock treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 -0.059 -0.0503981741573033 -0.020547038032293 0.0636 0.3298 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F03 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.3014 0.7735 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F04 compound treatment 0.0 0.138 0.18 0.167 0.255 0.25 -0.111 -0.102398174157303 -0.041747131002812 0.2246 0.7231 3559407 ACon1_000424 CC1=C2CC([C@@H](O)CC2(C)CCC1)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F05 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.0581 0.3003 3559280 ACon1_000425 COc1cc(cc(OC)c1O)c2cc(=O)c3c(O)c(OC)c(OC)cc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F06 compound treatment -0.143 -0.00531 -0.01 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.1868 0.5708 3555180 ACon1_000426 COc1ccc(CCc2cc(OC)cc(=O)o2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F07 compound treatment 0.143 0.281 0.38 0.091 0.179 0.17 -0.111 -0.102398174157303 -0.041747131002812 0.2925 0.7042 3559863 ACon1_000427 CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC4=NCCc5cc(OC)c(OC)cc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F08 compound treatment 0.375 0.513 0.69 0.2 0.288 0.28 0.0 0.00860182584269665 0.00350691360733426 0.5586 0.755 3553794 ACon1_000428 CC[C@H](C)/C=C(\C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F09 mock treatment 0.63 0.768 1.03 -0.187 -0.0992 -0.1 3.222 3.2306018258427 0.646478219342852 0.9103 0.7482 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F10 mock treatment -0.125 0.0127 0.02 -0.1 -0.0122 -0.01 0.286 0.294601825842697 0.120107424945189 0.0723 0.5935 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F11 compound treatment 2.0 2.14 1.94 -0.333 -0.245 -0.24 0.143 0.151601825842697 0.0618071692762614 1.0189 0.521 3554484 ACon1_000429 CN1C(=O)c2ccccc2NC(=O)[C@@]31O[C@@H]3c4cccc(O)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F12 compound treatment 1.375 1.51 1.72 0.875 0.963 0.93 1.667 1.6756018258427 0.518847505010571 1.8282 0.905 3557861 ACon1_000430 CC(=CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F13 compound treatment 0.143 0.281 0.38 -0.111 -0.0232 -0.02 0.125 0.133601825842697 0.0544686755556971 0.2351 0.6191 2060491 ACon1_000431 CC(C)CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F14 compound treatment -0.143 -0.00531 -0.01 0.143 0.231 0.22 -0.143 -0.134398174157303 -0.0547933420615929 0.0933 0.4053 3552813 ACon1_000432 C[C@@H]1Oc2c(C(CC(=O)O)c3ccccc3)c4OC(C)(C)C=Cc4c(O)c2C(=O)[C@H]1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F15 compound treatment -0.333 -0.195 -0.26 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 -0.0197 -0.0572 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F16 compound treatment 0.5 0.638 0.85 0.4 0.488 0.47 0.3 0.308601825842697 0.125815142283405 0.8375 0.8523 3557942 ACon1_000434 CC1CCC2(C)C(CC(=O)C=C2C)C1(C)CC/C(=C\C(=O)O)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F17 mock treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.25 -0.241398174157303 -0.0984166102893915 -0.0256 -0.104 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F18 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.1237 0.5891 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F19 compound treatment 0.125 0.263 0.35 0.6 0.688 0.67 0.222 0.230601825842697 0.0940150028276267 0.6415 0.8455 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F20 compound treatment 0.0 0.138 0.18 1.0 1.09 1.05 0.25 0.258601825842697 0.10543043750406 0.7753 0.7215 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F21 compound treatment 0.444 0.582 0.78 6.444 6.53 1.81 0.0 0.00860182584269665 0.00350691360733426 1.4971 0.7593 3559533 ACon1_000437 C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC3=C(C)C(=O)C[C@@H]13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F22 compound treatment 94.125 94.3 3.17 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 1.8481 0.5826 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F23 compound treatment -0.111 0.0267 0.04 -0.143 -0.0552 -0.05 0.143 0.151601825842697 0.0618071692762614 0.0254 0.2854 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 F24 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 0.429 0.437601825842697 0.178407680614116 0.2989 0.7166 1003829 ACon1_000440 CCCCCCC(O)CC=CCCCCCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G01 compound treatment 0.875 1.01 1.35 0.5 0.588 0.57 0.0 0.00860182584269665 0.00350691360733426 1.1122 0.7574 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G02 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.0774 0.404 1119359 ACon1_000442 COc1cc2ccc(=O)oc2c(O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G03 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G04 mock treatment 0.75 0.888 1.19 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.6244 0.524 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G05 compound treatment 0.375 0.513 0.69 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 0.307 0.4367 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G06 compound treatment -0.25 -0.112 -0.15 -0.417 -0.329 -0.32 0.0 0.00860182584269665 0.00350691360733426 -0.2687 -0.7625 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G07 compound treatment 1.375 1.51 1.72 0.091 0.179 0.17 1.667 1.6756018258427 0.518847505010571 1.3899 0.772 3558163 ACon1_000445 CC1(C)O[C@@]2(C)CC[C@@H]1CC2OC3OC(CO)C(O)C(O)C3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G08 compound treatment 3.889 4.03 2.3 0.2 0.288 0.28 0.0 0.00860182584269665 0.00350691360733426 1.4901 0.6435 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G09 compound treatment 0.143 0.281 0.38 -0.091 -0.00317 0.0 -0.091 -0.0823981741573033 -0.0335932490910739 0.1955 0.5188 1658516 ACon1_000447 CC(C)(O)C(O)COc1c2ccoc2cc3oc(=O)ccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G10 compound treatment 1.083 1.22 1.57 0.333 0.421 0.41 0.067 0.0756018258426967 0.0308224180116568 1.1591 0.7148 3614362 ACon1_000448 CC(=CCC/C(=C/CCC1(C)Oc2c3CN(C(CCC(=O)O)C(=O)O)C(=O)c3cc(O)c2CC1O)/C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G11 compound treatment 2.417 2.55 2.05 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 1.2342 0.6018 3553707 ACon1_000449 CC(CCC1C(C)(O)C(=O)C=C2C(C)(C)CCCC12C)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G12 compound treatment 0.857 0.995 1.33 3.3 3.39 1.58 1.556 1.5646018258427 0.504506474569214 1.9725 0.9271 3554773 ACon1_000450 COc1c(O)ccc2oc3c(OC)c4OC5(C)CCCC(O5)c4c(O)c3c(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G13 compound treatment 0.143 0.281 0.38 0.25 0.338 0.33 0.125 0.133601825842697 0.0544686755556971 0.4369 0.8726 3553974 ACon1_000451 CC1CC(=O)OC(C)C(O)/C=C/C(=O)OC(C)C(O)/C=C/C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G14 compound treatment 0.125 0.263 0.35 0.571 0.659 0.64 1.778 1.7866018258427 0.532147374247189 0.8783 0.9738 3555129 ACon1_000452 COc1ccc(cc1)C2(O)C(O)C(=O)Nc3ccccc32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G15 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.1169 0.5988 3557302 ACon1_000453 CC(=O)NCCc1ccc(O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G16 compound treatment 0.125 0.263 0.35 0.8 0.888 0.86 0.556 0.564601825842697 0.230184830753652 0.832 0.8696 3559689 ACon1_000454 CO[C@H]1C[C@@H]2N3CC(O)[C@@]2(C=C1)c4cc5OCOc5cc4C3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G17 compound treatment 0.625 0.763 1.02 1.6 1.69 1.27 0.111 0.119601825842697 0.0487609582174805 1.351 0.8285 3557386 ACon1_000455 CC1CCCC2OC2C(=O)c3c(O)cc(O)cc3CC(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G18 compound treatment 0.0 0.138 0.18 0.273 0.361 0.35 0.2 0.208601825842697 0.0850457327247149 0.3571 0.884 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G19 mock treatment 0.0 0.138 0.18 -0.167 -0.0792 -0.08 -0.2 -0.191398174157303 -0.0780319055100464 0.017 0.0792 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G20 mock treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0717 0.7771 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G21 compound treatment 1.615 1.75 1.81 0.2 0.288 0.28 0.3 0.308601825842697 0.125815142283405 1.2804 0.6963 3554304 ACon1_000457 CCCCCCCCCCC1C(=O)OC(C(=O)O)C1(O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G22 compound treatment 1.417 1.55 1.73 0.6 0.688 0.67 1.308 1.3166018258427 0.467972455042919 1.6557 0.8644 1059159 ACon1_000458 COC(=O)C1=COC(C)C2CN3CCC4(C3CC21)C(=O)Nc5ccccc54 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G23 compound treatment 3.8 3.94 2.29 -0.222 -0.134 -0.13 2.0 2.0086018258427 0.556067194301071 1.5667 0.6645 3557966 ACon1_000459 CC(=CCc1c(O)ccc2c(=O)c(coc12)c3ccc(O)cc3)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 G24 compound treatment 0.091 0.229 0.31 -0.071 0.0168 0.02 -0.154 -0.145398174157303 -0.0592779771130488 0.1517 0.4864 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H01 compound treatment 0.889 1.03 1.37 0.769 0.857 0.83 0.889 0.897601825842697 0.365946964584091 1.4827 0.9013 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H02 compound treatment 1.286 1.42 1.67 -0.143 -0.0552 -0.05 -0.111 -0.102398174157303 -0.041747131002812 0.9118 0.5441 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H03 mock treatment 0.75 0.888 1.19 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 0.6447 0.5428 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H04 mock treatment 0.625 0.763 1.02 0.0 0.0878 0.09 0.375 0.383601825842697 0.156392199452423 0.728 0.7034 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H05 compound treatment 0.778 0.916 1.22 2.5 2.59 1.47 0.125 0.133601825842697 0.0544686755556971 1.5866 0.8292 3557937 ACon1_000463 COc1ccc(cc1)c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H06 compound treatment 0.643 0.781 1.04 1.429 1.52 1.22 1.667 1.6756018258427 0.518847505010571 1.6061 0.9522 3559369 ACon1_000464 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H07 compound treatment 2.5 2.64 2.07 3.5 3.59 1.61 -0.125 -0.116398174157303 -0.0474548483410286 2.0932 0.7995 3059949 ACon1_000465 CC(=O)NCCc1c[nH]c2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H08 compound treatment 0.2 0.338 0.45 0.071 0.159 0.15 0.222 0.230601825842697 0.0940150028276267 0.4037 0.8305 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H09 compound treatment 5.714 5.85 2.47 0.5 0.588 0.57 -0.231 -0.222398174157303 -0.0906704224732404 1.7034 0.6711 3553991 ACon1_000467 Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H10 compound treatment 1.0 1.14 1.52 0.091 0.179 0.17 3.765 3.7736018258427 0.67321316916599 1.3667 0.8173 3557512 ACon1_000468 COc1cc(cc(OC)c1O)C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H11 compound treatment -0.381 -0.243 -0.33 5.917 6.0 1.79 -0.059 -0.0503981741573033 -0.020547038032293 0.8315 0.458 3557927 ACon1_000469 CCC/C=C/1\OC(=O)C2=C1CCC(O)C2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H12 compound treatment 4.889 5.03 2.4 5.267 5.35 1.75 0.455 0.463601825842697 0.189007727099375 2.5075 0.8415 3558562 ACon1_000470 COc1cc2ccc(=O)oc2cc1OCC=C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H13 compound treatment 0.778 0.916 1.22 0.846 0.934 0.9 0.9 0.908601825842697 0.370431599635547 1.4426 0.9211 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H14 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.2169 0.6276 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H15 compound treatment -0.125 0.0127 0.02 -0.333 -0.245 -0.24 -0.25 -0.241398174157303 -0.0984166102893915 -0.1841 -0.7148 3555928 ACon1_000473 Oc1cc2O/C(=C\c3cc(O)c(O)c(O)c3)/C(=O)c2c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H16 compound treatment 1.25 1.39 1.66 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 1.0373 0.6248 3554273 ACon1_000474 CCCCCC[C@H](O)[C@@H]1C[C@@H](O)C2=C(O1)[C@@H](O)CCC2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H17 compound treatment 0.0 0.138 0.18 0.308 0.396 0.38 0.0 0.00860182584269665 0.00350691360733426 0.3296 0.7751 3554214 ACon1_000475 CCCC#CC#CCCCCCCCCCCC(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H18 compound treatment 1.5 1.64 1.77 2.538 2.63 1.48 0.111 0.119601825842697 0.0487609582174805 1.9013 0.8252 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H19 mock treatment -0.556 -0.418 -0.56 -0.308 -0.22 -0.21 -0.046 -0.0373981741573034 -0.0152470147896633 -0.4547 -0.7596 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H20 mock treatment -0.222 -0.0843 -0.11 -0.643 -0.555 -0.54 -0.444 -0.435398174157303 -0.177509264833251 -0.4779 -0.828 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H21 compound treatment -0.167 -0.0293 -0.04 -0.273 -0.185 -0.18 -0.667 -0.658398174157303 -0.26842504814913 -0.2811 -0.8645 3559440 ACon1_000477 COc1c(OC)c2c(C)cccc2oc1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H22 compound treatment 0.167 0.305 0.41 -0.364 -0.276 -0.27 3.0 3.0086018258427 0.633728996168941 0.4466 0.5587 3553645 ACon1_000478 CC(C)CC1NC(=O)C23C1C(C)C(=CC3/C=C(\C)/CCC(O)C(O)/C=C/C2=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H23 compound treatment -0.444 -0.306 -0.41 7.182 7.27 1.84 0.941 0.949601825842697 0.38714705755461 1.0514 0.5454 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 H24 compound treatment 2.4 2.54 2.05 5.5 5.59 1.76 -0.054 -0.0453981741573034 -0.0185085675543585 2.188 0.8103 3558419 ACon1_000480 CC(=O)O[C@H]1C(=C)C2C[C@]31CCC4[C@@](C)(CCC[C@@]4(C)C3CC2)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I01 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 -0.042 -0.0333981741573034 -0.0136162384073157 0.0966 0.5235 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I02 compound treatment 0.286 0.424 0.57 -0.185 -0.0972 -0.09 0.0 0.00860182584269665 0.00350691360733426 0.2747 0.4784 3558086 ACon1_000482 CC1(C)OC2(C)CCC1CC2OC3OC(COC(=O)c4cc(O)c(O)c(O)c4)C(O)C(O)C3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I03 compound treatment 0.143 0.281 0.38 -0.3 -0.212 -0.21 -0.125 -0.116398174157303 -0.0474548483410286 0.0706 0.1641 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I04 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I05 mock treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.0176 0.1803 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I06 mock treatment 0.25 0.388 0.52 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.2915 0.5455 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I07 compound treatment 0.125 0.263 0.35 -0.029 0.0588 0.06 -0.111 -0.102398174157303 -0.041747131002812 0.2115 0.5905 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I08 compound treatment -0.25 -0.112 -0.15 1.286 1.37 1.17 -0.125 -0.116398174157303 -0.0474548483410286 0.5617 0.4756 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I09 compound treatment 0.286 0.424 0.57 0.8 0.888 0.86 0.375 0.383601825842697 0.156392199452423 0.9136 0.8774 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I10 compound treatment 0.125 0.263 0.35 0.143 0.231 0.22 0.375 0.383601825842697 0.156392199452423 0.4221 0.9492 3552799 ACon1_000488 C[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I11 compound treatment 0.125 0.263 0.35 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.3237 0.7951 3553147 ACon1_000489 C[C@H]1CCC[C@H]2C[C@@]3(O)OC(=O)C(=C3C[C@]12C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I12 compound treatment 0.875 1.01 1.35 0.25 0.338 0.33 2.375 2.3836018258427 0.589989291242299 1.3111 0.8668 3554781 ACon1_000490 COc1c2C(=O)OCc2c(C)c3OC4(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C4Cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I13 compound treatment -0.077 0.0607 0.08 -0.056 0.0318 0.03 0.385 0.393601825842697 0.160469140408292 0.1573 0.8621 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I14 compound treatment 0.143 0.281 0.38 -0.333 -0.245 -0.24 -0.25 -0.241398174157303 -0.0984166102893915 0.0228 0.05 3614364 ACon1_000492 CC1OC(=O)C23C(=C)C4(C)OC(=O)C31OC4C5=C(CO)C6(CCC52C)C(O)CC(=O)OC6(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I15 compound treatment 0.556 0.694 0.93 0.182 0.27 0.26 -0.167 -0.158398174157303 -0.0645780003556786 0.6489 0.6721 3553199 ACon1_000493 CC(=CCc1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)O)c1O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I16 compound treatment 0.286 0.424 0.57 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.2663 0.4618 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I17 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 5.0 5.0086018258427 0.717962705295013 0.694 0.8679 3559677 ACon1_000495 C/C(=C\C(=O)O)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I18 compound treatment 0.125 0.263 0.35 -0.095 -0.00717 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.2008 0.5716 804 ACon1_000496 COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I19 compound treatment -0.083 0.0547 0.07 -0.3 -0.212 -0.21 -0.4 -0.391398174157303 -0.159570724627427 -0.1685 -0.6237 3557626 ACon1_000497 COc1ccc(CCC(=O)O)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I20 compound treatment -0.364 -0.226 -0.3 -0.364 -0.276 -0.27 0.0 0.00860182584269665 0.00350691360733426 -0.327 -0.8099 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I21 mock treatment -0.143 -0.00531 -0.01 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.0771 -0.5922 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I22 mock treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.0423 0.4078 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I23 compound treatment 1.875 2.01 1.9 -0.091 -0.00317 0.0 0.143 0.151601825842697 0.0618071692762614 1.1323 0.5949 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 I24 compound treatment 0.667 0.805 1.08 -0.104 -0.0162 -0.02 -0.143 -0.134398174157303 -0.0547933420615929 0.5804 0.5388 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J01 compound treatment -0.25 -0.112 -0.15 15.75 15.8 2.03 0.75 0.758601825842697 0.309277485297512 1.2642 0.6139 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J02 compound treatment 1.0 1.14 1.52 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.8299 0.5453 831700 ACon1_000502 CC(O)(CC(=O)O)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J03 compound treatment 0.333 0.471 0.63 0.125 0.213 0.21 0.125 0.133601825842697 0.0544686755556971 0.5137 0.7733 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J04 compound treatment 1.0 1.14 1.52 -0.1 -0.0122 -0.01 -0.111 -0.102398174157303 -0.041747131002812 0.8471 0.5568 3559332 ACon1_000504 CC1C2CCC3(C)C(O)CC=C(C)C3C2OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J05 mock treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.25 -0.241398174157303 -0.0984166102893915 -0.0412 -0.1578 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J06 mock treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 -0.143 -0.134398174157303 -0.0547933420615929 0.0678 0.3525 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J07 compound treatment 0.556 0.694 0.93 0.636 0.724 0.7 0.455 0.463601825842697 0.189007727099375 1.0491 0.8909 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J08 compound treatment 0.0 0.138 0.18 0.5 0.588 0.57 0.375 0.383601825842697 0.156392199452423 0.5252 0.8494 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J09 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.286 -0.277398174157303 -0.11309359773052 0.028 0.129 2060122 ACon1_000507 CC1(C)Oc2cc3oc(=O)ccc3cc2C=C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J10 compound treatment -0.111 0.0267 0.04 0.071 0.159 0.15 -0.143 -0.134398174157303 -0.0547933420615929 0.0778 0.4653 3558561 ACon1_000508 COc1cc2ccc(=O)oc2cc1OCC3OC3(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J11 compound treatment 2.7 2.84 2.11 0.125 0.213 0.21 0.286 0.294601825842697 0.120107424945189 1.4068 0.6624 3552721 ACon1_000509 C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@]31Cc4c(O3)c5CNC(=O)c5cc4O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J12 compound treatment 1.1 1.24 1.58 -0.2 -0.112 -0.11 0.5 0.508601825842697 0.207353961400786 0.9686 0.6068 3555910 ACon1_000510 OC[C@H]1O[C@@H](Oc2cccc3cc4COC(=O)c4c(O)c23)[C@H](O)[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J13 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 -0.1 -0.0913981741573034 -0.037262495951356 -0.0523 -0.1728 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J14 compound treatment 0.167 0.305 0.41 -0.222 -0.134 -0.13 -0.222 -0.213398174157303 -0.0870011756129582 0.1099 0.2519 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J15 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 0.375 0.383601825842697 0.156392199452423 0.1948 0.8064 1038770 ACon1_000513 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3ccc(OC)c(OC)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J16 compound treatment 0.286 0.424 0.57 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.2982 0.5241 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J17 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.1313 0.6341 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J18 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 1062454 ACon1_000516 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J19 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.0052 -0.0429 3559776 ACon1_000517 CCOC(=O)C1C(=O)C(=O)Nc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J20 compound treatment 0.125 0.263 0.35 -0.083 0.00483 0.0 0.25 0.258601825842697 0.10543043750406 0.2663 0.7263 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J21 mock treatment 0.11 0.248 0.33 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.3011 0.8418 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J22 mock treatment -0.3 -0.162 -0.22 -0.071 0.0168 0.02 -0.1 -0.0913981741573034 -0.037262495951356 -0.1374 -0.6223 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J23 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 0.143 0.151601825842697 0.0618071692762614 0.2315 0.6062 3554751 ACon1_000519 COC1=CC(=O)O[C@@H](CCc2ccccc2)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 J24 compound treatment 1.5 1.64 1.77 1.429 1.52 1.22 4.714 4.7226018258427 0.70909579004746 2.1345 0.9436 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K01 compound treatment 0.143 0.281 0.38 0.25 0.338 0.33 -0.125 -0.116398174157303 -0.0474548483410286 0.3781 0.7561 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K02 compound treatment 0.25 0.388 0.52 0.625 0.713 0.69 -0.1 -0.0913981741573034 -0.037262495951356 0.6762 0.7827 3558087 ACon1_000522 OCC1OC(Oc2cc(O)c(C(=O)O)c(/C=C/c3ccccc3)c2)C(O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K03 compound treatment 0.125 0.263 0.35 -0.102 -0.0142 -0.01 -0.25 -0.241398174157303 -0.0984166102893915 0.138 0.3781 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K04 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 0.091 0.0996018258426967 0.0406070763057424 0.2645 0.7654 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K05 compound treatment 0.5 0.638 0.85 0.2 0.288 0.28 -0.056 -0.0473981741573034 -0.0193239557455323 0.6419 0.7156 3558061 ACon1_000525 CC1CC(O)C2C(OC(=O)C2=C)C3=C(C)C(=O)CC13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K06 compound treatment 0.125 0.263 0.35 0.1 0.188 0.18 0.1 0.108601825842697 0.0442763231660246 0.3333 0.8376 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K07 mock treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 -0.222 -0.213398174157303 -0.0870011756129582 -0.0626 -0.2164 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K08 mock treatment -0.143 -0.00531 -0.01 -0.1 -0.0122 -0.01 -0.375 -0.366398174157303 -0.149378372237754 -0.0971 -0.6476 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K09 compound treatment 1.7 1.84 1.84 0.167 0.255 0.25 -0.111 -0.102398174157303 -0.041747131002812 1.183 0.6357 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K10 compound treatment 2.0 2.14 1.94 -0.273 -0.185 -0.18 0.091 0.0996018258426967 0.0406070763057424 1.0402 0.5337 3554769 ACon1_000528 COc1c(O)cc2C(O)C(C)OC(=O)c2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K11 compound treatment -0.182 -0.0443 -0.06 -0.364 -0.276 -0.27 -0.091 -0.0823981741573033 -0.0335932490910739 -0.208 -0.7537 3557888 ACon1_000529 OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K12 compound treatment 0.1 0.238 0.32 3.0 3.09 1.54 0.0 0.00860182584269665 0.00350691360733426 1.0773 0.6831 3614365 ACon1_000530 CC1(CO)CCCC2(C)C1C(=O)CC3=C2COC3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K13 compound treatment -0.286 -0.148 -0.2 0.125 0.213 0.21 0.125 0.133601825842697 0.0544686755556971 0.036 0.1236 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K14 compound treatment 0.429 0.567 0.76 -0.286 -0.198 -0.19 0.143 0.151601825842697 0.0618071692762614 0.3623 0.4621 3557305 ACon1_000532 COc1cc(O)cc(C(=O)O)c1Oc2cc(C)cc(O)c2C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K15 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.068 -0.0593981741573034 -0.0242162848925752 0.0715 0.3781 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K16 mock treatment 0.857 0.995 1.33 -0.2 -0.112 -0.11 -0.222 -0.213398174157303 -0.0870011756129582 0.6547 0.4897 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K17 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.4075 0.7084 3614366 ACon1_000533 CC(C)CC1NC(=O)C(C)NC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K18 compound treatment 0.857 0.995 1.33 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.7567 0.569 3559135 ACon1_000534 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K19 compound treatment -0.125 0.0127 0.02 0.333 0.421 0.41 0.125 0.133601825842697 0.0544686755556971 0.2765 0.672 3557598 ACon1_000535 COc1c(O)cc2oc(c(OC)c(=O)c2c1O)c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K20 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 1.5 1.5086018258427 0.496834224667043 0.4422 0.8241 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K21 compound treatment 0.0 0.138 0.18 3.0 3.09 1.54 0.0 0.00860182584269665 0.00350691360733426 1.0002 0.6429 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K22 compound treatment -0.222 -0.0843 -0.11 1.0 1.09 1.05 -0.125 -0.116398174157303 -0.0474548483410286 0.5157 0.4863 1092498 ACon1_000538 OCC(O)c1nc(CO)cc2c3ccccc3[nH]c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K23 mock treatment -0.111 0.0267 0.04 -0.286 -0.198 -0.19 0.0 0.00860182584269665 0.00350691360733426 -0.0882 -0.4516 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 K24 mock treatment 1.429 1.57 1.74 -0.286 -0.198 -0.19 0.25 0.258601825842697 0.10543043750406 0.954 0.5443 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L01 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.2136 0.6167 3554760 ACon1_000539 COc1c(CO)c(O)cc2C(O)CCC(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L02 compound treatment 0.0 0.138 0.18 -0.043 0.0448 0.04 0.556 0.564601825842697 0.230184830753652 0.2642 0.887 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L03 compound treatment 0.5 0.638 0.85 0.583 0.671 0.65 0.25 0.258601825842697 0.10543043750406 0.928 0.8618 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L04 compound treatment 1.333 1.47 1.7 0.444 0.532 0.51 2.545 2.5536018258427 0.603239212032126 1.625 0.8678 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L05 compound treatment 0.333 0.471 0.63 0.273 0.361 0.35 -0.111 -0.102398174157303 -0.041747131002812 0.5409 0.7503 592 ACon1_000543 Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L06 compound treatment 0.182 0.32 0.43 0.5 0.588 0.57 0.875 0.883601825842697 0.360239247245874 0.7833 0.982 3614367 ACon1_000544 C[C@H]1[C@H](O)CCC2=CC(=O)[C@H](C[C@]12C)C(=C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L07 mock treatment 0.0 0.138 0.18 2.2 2.29 1.41 0.375 0.383601825842697 0.156392199452423 1.0134 0.7061 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L08 mock treatment -0.222 -0.0843 -0.11 -0.385 -0.297 -0.29 -0.333 -0.324398174157303 -0.132255220223104 -0.3076 -0.915 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L09 compound treatment 7.9 8.04 2.6 2.231 2.32 1.42 0.333 0.341601825842697 0.139269047437773 2.4003 0.8099 1024930 ACon1_000545 COc1c2C=CC(C)(C)Oc2cc3oc(=O)ccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L10 compound treatment 0.788 0.926 1.24 -0.182 -0.0942 -0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.605 0.486 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L11 compound treatment -0.511 -0.373 -0.5 0.846 0.934 0.9 0.857 0.865601825842697 0.35290075352531 0.4377 0.401 3557749 ACon1_000547 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L12 compound treatment 19.5 19.6 2.87 12.5 12.6 1.98 0.111 0.119601825842697 0.0487609582174805 2.8275 0.8112 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L13 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.0315 0.3186 1010501 ACon1_000549 Cn1c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L14 compound treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 -0.0273 -0.5416 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L15 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L16 mock treatment 0.444 0.582 0.78 0.889 0.977 0.95 1.111 1.1196018258427 0.433412246022565 1.2452 0.9587 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L17 compound treatment 3.143 3.28 2.19 1.333 1.42 1.19 -0.4 -0.391398174157303 -0.159570724627427 1.8585 0.7442 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L18 compound treatment 0.667 0.805 1.08 0.091 0.179 0.17 0.0 0.00860182584269665 0.00350691360733426 0.723 0.6636 3558019 ACon1_000552 CC1C2CC3C(CCC(=O)C)C3(C)CC2OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L19 compound treatment 1.75 1.89 1.86 2.889 2.98 1.53 0.182 0.190601825842697 0.0777072390041506 2.0026 0.8308 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L20 compound treatment 0.5 0.638 0.85 0.4 0.488 0.47 0.455 0.463601825842697 0.189007727099375 0.874 0.8804 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L21 compound treatment 1.0 1.14 1.52 2.182 2.27 1.41 -0.273 -0.264398174157303 -0.10779357448789 1.6305 0.7849 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L22 compound treatment 3.444 3.58 2.24 3.364 3.45 1.59 2.125 2.1336018258427 0.568183769700126 2.5383 0.9053 3558119 ACon1_000556 COc1ccc(/C=C/C(=O)OC2CC(C)(O)C3C(OC4OC(CO)C(O)C(O)C4O)OC=CC23O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L23 mock treatment 2.5 2.64 2.07 -0.5 -0.412 -0.4 0.7 0.708601825842697 0.288892780518166 1.1303 0.5317 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 L24 mock treatment 2.125 2.26 1.98 -0.25 -0.162 -0.16 0.25 0.258601825842697 0.10543043750406 1.1109 0.5597 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M01 compound treatment 0.0 0.138 0.18 -0.353 -0.265 -0.26 -0.16 -0.151398174157303 -0.0617241416865702 -0.0776 -0.2411 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M02 compound treatment -0.143 -0.00531 -0.01 0.069 0.157 0.15 -0.2 -0.191398174157303 -0.0780319055100464 0.0385 0.2254 3558144 ACon1_000558 Cc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M03 compound treatment 0.286 0.424 0.57 -0.182 -0.0942 -0.09 0.125 0.133601825842697 0.0544686755556971 0.3058 0.5307 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M04 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.1237 0.5891 353 ACon1_000560 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M05 compound treatment 0.286 0.424 0.57 -0.049 0.0388 0.04 0.0 0.00860182584269665 0.00350691360733426 0.3507 0.6179 3555963 ACon1_000561 OCC1OC(OC(=O)c2c(O)cc(O)cc2/C=C/c3ccccc3)C(O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M06 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.3 0.308601825842697 0.125815142283405 0.3384 0.8359 3557538 ACon1_000562 CC1CC2OC(=O)C(=C)C2CC3OC31/C=C/C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M07 compound treatment -0.4 -0.262 -0.35 -0.071 0.0168 0.02 0.0 0.00860182584269665 0.00350691360733426 -0.191 -0.5441 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M08 compound treatment -0.111 0.0267 0.04 -0.222 -0.134 -0.13 -0.111 -0.102398174157303 -0.041747131002812 -0.0785 -0.5566 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M09 mock treatment -0.286 -0.148 -0.2 -0.3 -0.212 -0.21 0.0 0.00860182584269665 0.00350691360733426 -0.231 -0.8092 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M10 mock treatment -0.3 -0.162 -0.22 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 -0.1078 -0.4503 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M11 compound treatment -0.125 0.0127 0.02 -0.143 -0.0552 -0.05 -0.045 -0.0363981741573033 -0.0148393206940764 -0.0296 -0.5108 3558160 ACon1_000565 COc1cc(O)c2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M12 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.9628 0.6316 3614369 ACon1_000566 COc1ccc(C(=O)Oc2ccc(C)c3CC(C)OC(=O)c23)c4CC(C)OC(=O)c14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M13 mock treatment 0.188 0.326 0.44 -0.582 -0.494 -0.48 -0.093 -0.0843981741573033 -0.0344086372822477 -0.0448 -0.0691 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M14 mock treatment 0.0 0.138 0.18 -0.471 -0.383 -0.37 -0.082 -0.0733981741573033 -0.0299240022307918 -0.1252 -0.3016 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M15 compound treatment 0.333 0.471 0.63 0.714 0.802 0.78 0.0 0.00860182584269665 0.00350691360733426 0.8135 0.8141 3554270 ACon1_000567 CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M16 compound treatment 0.071 0.209 0.28 0.3 0.388 0.38 0.125 0.133601825842697 0.0544686755556971 0.4093 0.8691 3559697 ACon1_000568 CC1(C)[C@H](O)CC[C@@]2(C)[C@H](COc3ccc4ccc(=O)oc4c3)C(=C)CC[C@H]12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M17 compound treatment 1.0 1.14 1.52 0.643 0.731 0.71 0.444 0.452601825842697 0.184523092047919 1.3931 0.8256 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M18 compound treatment 0.125 0.263 0.35 -0.286 -0.198 -0.19 -0.222 -0.213398174157303 -0.0870011756129582 0.0417 0.1019 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M19 compound treatment -0.111 0.0267 0.04 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.0097 0.2287 3553705 ACon1_000571 CC(CCC1(O)OC(=O)C=C1C)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M20 compound treatment -0.182 -0.0443 -0.06 -0.4 -0.312 -0.3 -0.076 -0.0673981741573033 -0.0274778376572704 -0.2246 -0.7262 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M21 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M22 compound treatment 0.143 0.281 0.38 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.1878 0.4955 1023017 ACon1_000574 COc1cc2oc(=O)ccc2cc1CC=C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M23 compound treatment 0.625 0.763 1.02 -0.286 -0.198 -0.19 0.0 0.00860182584269665 0.00350691360733426 0.4799 0.4626 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 M24 compound treatment 0.667 0.805 1.08 0.5 0.588 0.57 0.0 0.00860182584269665 0.00350691360733426 0.9517 0.782 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N01 compound treatment 0.0 0.138 0.18 0.091 0.179 0.17 -0.267 -0.258398174157303 -0.105347409914369 0.1454 0.5311 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N02 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 0.0333 0.1477 2118288 ACon1_000578 CCCC#C/C=C/1\OC(=O)C=C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N03 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 -0.0118 -0.0907 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N04 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.667 0.675601825842697 0.275438875363799 0.3144 0.9192 3553187 ACon1_000580 CC(=CCC/C(=C/COc1cc(=O)oc2cccc(C)c12)/COC(=O)C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N05 compound treatment 0.143 0.281 0.38 0.125 0.213 0.21 -0.222 -0.213398174157303 -0.0870011756129582 0.2854 0.6533 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N06 compound treatment 0.286 0.424 0.57 -0.143 -0.0552 -0.05 0.333 0.341601825842697 0.139269047437773 0.3766 0.6429 1733214 ACon1_000582 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N07 compound treatment 0.125 0.263 0.35 0.111 0.199 0.19 0.625 0.633601825842697 0.258315723349149 0.463 0.9716 1043213 ACon1_000583 COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N08 compound treatment 0.125 0.263 0.35 0.333 0.421 0.41 0.25 0.258601825842697 0.10543043750406 0.4989 0.9101 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N09 mock treatment 0.1 0.238 0.32 -0.143 -0.0552 -0.05 -0.167 -0.158398174157303 -0.0645780003556786 0.1153 0.3509 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N10 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.143 -0.134398174157303 -0.0547933420615929 0.0539 0.2756 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N11 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.286 -0.277398174157303 -0.11309359773052 0.1865 0.4927 3553255 ACon1_000585 CC(=O)CCCC1Cc2cccc(O)c2C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N12 compound treatment 2.571 2.71 2.08 0.571 0.659 0.64 3.857 3.8656018258427 0.677221489217192 1.9622 0.8599 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N13 mock treatment -0.125 0.0127 0.02 -0.077 0.0108 0.01 -0.25 -0.241398174157303 -0.0984166102893915 -0.041 -0.408 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N14 mock treatment -0.286 -0.148 -0.2 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.1254 -0.6284 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N15 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 -0.375 -0.366398174157303 -0.149378372237754 -0.1111 -0.7224 1303116 ACon1_000587 Oc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N16 compound treatment 0.286 0.424 0.57 0.444 0.532 0.51 0.1 0.108601825842697 0.0442763231660246 0.6499 0.8476 3557944 ACon1_000588 C/C(=C\C(=O)O)/CCC1=C(C)CCC2C(C)(C)CCC[C@@]21C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N17 compound treatment 0.429 0.567 0.76 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.4296 0.559 3559690 ACon1_000589 COC(=O)C1[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1/C(=C\C)/CN2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N18 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2273 0.8225 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N19 compound treatment 0.286 0.424 0.57 0.125 0.213 0.21 0.222 0.230601825842697 0.0940150028276267 0.5003 0.8201 3559729 ACon1_000591 CC1=CC2(CC1CC=C23)CCC4[C@](C)(CO)[C@H](O)CC[C@]43C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N20 compound treatment 0.25 0.388 0.52 0.091 0.179 0.17 0.375 0.383601825842697 0.156392199452423 0.4895 0.8612 3558252 ACon1_000592 COc1cc2occc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1CCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N21 compound treatment 0.026 0.164 0.22 0.125 0.213 0.21 0.067 0.0756018258426967 0.0308224180116568 0.2631 0.8708 3553911 ACon1_000593 CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC(=O)[C@@]2(C)CCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N22 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N23 compound treatment 0.286 0.424 0.57 0.286 0.374 0.36 0.0 0.00860182584269665 0.00350691360733426 0.538 0.8004 3554077 ACon1_000595 Cc1cccc2oc(=O)c3c(O[C@@]4(C[C@]3(C)C=C)OC[C@@]5(C)O[C@H]54)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 N24 compound treatment -0.143 -0.00531 -0.01 -0.167 -0.0792 -0.08 0.0 0.00860182584269665 0.00350691360733426 -0.0463 -0.6012 3558467 ACon1_000596 Oc1cc(O)cc(CCCCCCC/C=C\C/C=C\CC=C)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O01 compound treatment -0.125 0.0127 0.02 -0.091 -0.00317 0.0 -0.125 -0.116398174157303 -0.0474548483410286 -0.0194 -0.3838 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O02 compound treatment 0.091 0.229 0.31 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2975 0.8069 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O03 compound treatment 0.286 0.424 0.57 -0.1 -0.0122 -0.01 0.182 0.190601825842697 0.0777072390041506 0.3651 0.6384 3554994 ACon1_000599 COc1cc(O)cc(c2cc(O)c(O)cc2C)c1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O04 compound treatment -0.286 -0.148 -0.2 -0.058 0.0298 0.03 -0.222 -0.213398174157303 -0.0870011756129582 -0.148 -0.6777 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O05 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 0.111 0.119601825842697 0.0487609582174805 0.2456 0.9069 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O06 compound treatment 0.125 0.263 0.35 -0.25 -0.162 -0.16 -0.25 -0.241398174157303 -0.0984166102893915 0.0553 0.1392 3557819 ACon1_000602 COC(=O)/C=C(\C)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O07 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 -0.034 -0.0253981741573034 -0.0103546856426204 0.2735 0.7767 3558175 ACon1_000603 CC1CC2OC(=O)C(=C)C2CC=C1CCC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O08 compound treatment -0.375 -0.237 -0.32 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 -0.1879 -0.592 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O09 compound treatment 0.222 0.36 0.48 -0.2 -0.112 -0.11 -0.222 -0.213398174157303 -0.0870011756129582 0.1647 0.329 3614377 ACon1_000605 C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)C(=C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O10 compound treatment 1.0 1.14 1.52 -0.027 0.0608 0.06 0.0 0.00860182584269665 0.00350691360733426 0.9141 0.6006 3558377 ACon1_000606 CC(=CCc1c(O)cc2occ(c3ccc(O)cc3O)c(=O)c2c1O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O11 mock treatment -0.5 -0.362 -0.48 -0.182 -0.0942 -0.09 0.143 0.151601825842697 0.0618071692762614 -0.2966 -0.5971 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O12 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O13 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 3558336 ACon1_000607 COc1cc(cc(OC)c1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O14 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.4468 0.647 3559606 ACon1_000608 COc1cc(CCc2ccc3OCOc3c2)oc(=O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O15 compound treatment 0.571 0.709 0.95 0.222 0.31 0.3 0.143 0.151601825842697 0.0618071692762614 0.7558 0.7592 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O16 compound treatment 0.556 0.694 0.93 0.444 0.532 0.51 0.3 0.308601825842697 0.125815142283405 0.9053 0.8476 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O17 compound treatment 0.143 0.281 0.38 1.0 1.09 1.05 0.333 0.341601825842697 0.139269047437773 0.9052 0.8033 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O18 compound treatment 0.125 0.263 0.35 -0.222 -0.134 -0.13 0.125 0.133601825842697 0.0544686755556971 0.1592 0.4207 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O19 compound treatment 1.25 1.39 1.66 0.3 0.388 0.38 1.25 1.2586018258427 0.458373540044795 1.4382 0.8172 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O20 compound treatment 0.125 0.263 0.35 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 0.1657 0.4676 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O21 compound treatment 0.8 0.938 1.25 -0.01 0.0778 0.08 -0.3 -0.291398174157303 -0.118801315068737 0.6986 0.5539 3557827 ACon1_000615 OC(CCCCc1ccc(O)cc1)CCc2ccc(O)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O22 compound treatment 1.667 1.8 1.83 1.909 2.0 1.35 -0.125 -0.116398174157303 -0.0474548483410286 1.811 0.7952 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O23 compound treatment 2.875 3.01 2.14 0.0 0.0878 0.09 0.5 0.508601825842697 0.207353961400786 1.4069 0.6525 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 O24 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.0456 0.2133 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P01 compound treatment 0.111 0.249 0.33 0.091 0.179 0.17 0.0 0.00860182584269665 0.00350691360733426 0.2939 0.7841 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P02 compound treatment 0.111 0.249 0.33 0.778 0.866 0.84 0.1 0.108601825842697 0.0442763231660246 0.7015 0.7769 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P03 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.375 0.383601825842697 0.156392199452423 0.1836 0.7569 3557780 ACon1_000621 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P04 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.136 -0.127398174157303 -0.0519394833924846 0.1953 0.6945 1506 ACon1_000622 OCc1cc(=O)c(O)co1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P05 compound treatment 0.125 0.263 0.35 0.1 0.188 0.18 -0.065 -0.0563981741573034 -0.0229932026058144 0.2945 0.7434 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P06 compound treatment 0.778 0.916 1.22 0.1 0.188 0.18 0.222 0.230601825842697 0.0940150028276267 0.866 0.6978 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P07 compound treatment 1.875 2.01 1.9 0.364 0.452 0.44 0.889 0.897601825842697 0.365946964584091 1.5622 0.7866 1043213 ACon1_000625 COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P08 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.3487 0.6068 3557255 ACon1_000626 OC(=O)C(=C)Oc1cccc(c1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P09 compound treatment 2.667 2.8 2.1 0.417 0.505 0.49 2.545 2.5536018258427 0.603239212032126 1.8451 0.8228 3559264 ACon1_000627 COc1cc2oc(cc(=O)c2c(O)c1OC)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P10 compound treatment 0.5 0.638 0.85 -0.167 -0.0792 -0.08 -0.364 -0.355398174157303 -0.144893737186298 0.3642 0.4196 3553970 ACon1_000628 Cc1cc(=O)c2c(O)c3CC(Oc3cc2o1)C(C)(C)OC4OC(CO)C(O)C(O)C4O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P11 mock treatment -0.364 -0.226 -0.3 -0.529 -0.441 -0.43 -0.429 -0.420398174157303 -0.171393853399447 -0.5202 -0.9445 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P12 mock treatment 0.125 0.263 0.35 -0.2 -0.112 -0.11 -0.125 -0.116398174157303 -0.0474548483410286 0.1126 0.3039 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P13 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.0138 0.1187 3553930 ACon1_000629 CC1=CC(=O)C[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3CC12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P14 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 -0.1 -0.0913981741573034 -0.037262495951356 -0.0325 -0.5962 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P15 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 -0.25 -0.241398174157303 -0.0984166102893915 0.0186 0.0863 3559851 ACon1_000631 COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P16 compound treatment 0.222 0.36 0.48 0.2 0.288 0.28 0.182 0.190601825842697 0.0777072390041506 0.4834 0.8614 3554298 ACon1_000632 CCCCCCCCCC(O)CC(O)CC(O)CC1CC=CC(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P17 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.2 -0.191398174157303 -0.0780319055100464 -0.0015 -0.0066 3559696 ACon1_000633 COc1cc2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc5OCOc5c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P18 compound treatment 0.222 0.36 0.48 -0.182 -0.0942 -0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.1976 0.4018 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P19 compound treatment 2.25 2.39 2.01 0.765 0.853 0.83 0.4 0.408601825842697 0.166584551842096 1.7326 0.7955 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P20 compound treatment 0.0 0.138 0.18 -0.308 -0.22 -0.21 0.0 0.00860182584269665 0.00350691360733426 -0.0148 -0.0525 3558052 ACon1_000636 COc1cc2ccc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P21 compound treatment 3.067 3.2 2.18 0.438 0.526 0.51 0.75 0.758601825842697 0.309277485297512 1.7304 0.7661 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P22 compound treatment -0.077 0.0607 0.08 -0.588 -0.5 -0.48 -0.25 -0.241398174157303 -0.0984166102893915 -0.2896 -0.5782 3559888 ACon1_000638 Oc1ccc(c(O)c1)c2coc3cc(O)cc(O)c3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P23 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.167 -0.158398174157303 -0.0645780003556786 0.0063 0.0281 3559630 ACon1_000639 CC(C)C(=O)OCC(=C)C1Oc2cc(ccc2C1OC(=O)C(C)C)C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2291 P24 compound treatment 4.0 4.14 2.31 1.5 1.59 1.24 0.111 0.119601825842697 0.0487609582174805 2.0802 0.7924 3558347 ACon1_000640 C[C@]1(CCC[C@]2(C)C1CC[C@]3(CC4CC[C@]32O)CC4=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A01 compound treatment 0.167 0.305 0.41 0.301 0.389 0.38 -0.42 -0.411398174157303 -0.167724606539165 0.3557 0.6138 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A02 compound treatment 0.143 0.281 0.38 0.167 0.255 0.25 0.172 0.180601825842697 0.0736302980482816 0.4016 0.8825 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A03 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.04 -0.0313981741573034 -0.0128008502161419 0.148 0.7284 3558431 ACon1_000643 CC(=CCC(O)/C(=C/CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C)/C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A04 compound treatment -0.286 -0.148 -0.2 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 -0.1192 -0.6003 3559889 ACon1_000644 CCC(=O)OCC1=CCCC2C(C)(CCC(C)CC(=O)O)C(C)CCC21C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A05 compound treatment 0.143 0.281 0.38 -0.222 -0.134 -0.13 0.125 0.133601825842697 0.0544686755556971 0.1731 0.4318 3558559 ACon1_000645 COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A06 compound treatment 0.0 0.138 0.18 -0.158 -0.0702 -0.07 0.5 0.508601825842697 0.207353961400786 0.1868 0.6542 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A07 compound treatment -0.125 0.0127 0.02 0.4 0.488 0.47 -0.111 -0.102398174157303 -0.041747131002812 0.2584 0.5446 3614399 ACon1_000647 COc1cc(O)cc2cc3C[C@](C)(O)CC(=O)c3c(O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A08 compound treatment 0.5 0.638 0.85 -0.222 -0.134 -0.13 -0.067 -0.0583981741573034 -0.0238085907969882 0.4034 0.4677 3559065 ACon1_000648 COc1cc2OC(C)(C)C=Cc2c3oc(cc(=O)c13)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A09 compound treatment 0.5 0.638 0.85 0.308 0.396 0.38 0.3 0.308601825842697 0.125815142283405 0.7861 0.8335 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A10 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.0134 0.1318 3559150 ACon1_000650 COc1ccc(cc1O)c2coc3cc(O)ccc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A11 compound treatment 0.833 0.971 1.3 0.833 0.921 0.89 0.167 0.175601825842697 0.0715918275703471 1.3053 0.8282 3553959 ACon1_000651 CC1C2C(CC(C)(O)C3CC4OC4(C)C3(O)C2=O)OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A12 compound treatment 1.667 1.8 1.83 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 1.109 0.6046 3614402 ACon1_000652 COc1ccc(cc1)C2Oc3cc(OC)ccc3CC2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A13 mock treatment 0.55 0.688 0.92 -0.614 -0.526 -0.51 -0.045 -0.0363981741573033 -0.0148393206940764 0.228 0.2169 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A14 mock treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 -0.136 -0.127398174157303 -0.0519394833924846 -0.0423 -0.1508 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A15 compound treatment -0.125 0.0127 0.02 -0.2 -0.112 -0.11 -0.125 -0.116398174157303 -0.0474548483410286 -0.0803 -0.6708 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A16 compound treatment 0.0 0.138 0.18 0.625 0.713 0.69 0.143 0.151601825842697 0.0618071692762614 0.5404 0.7538 3554158 ACon1_000654 CCC(C)C1NC(=O)c2c1n(C)c3ccccc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A17 compound treatment -0.111 0.0267 0.04 0.3 0.388 0.38 -0.1 -0.0913981741573034 -0.037262495951356 0.2159 0.5696 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A18 compound treatment 0.125 0.263 0.35 -0.111 -0.0232 -0.02 0.125 0.133601825842697 0.0544686755556971 0.2212 0.6213 3554284 ACon1_000656 CCCCCCC1OC(=O)CCCC(O)/C=C\C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A19 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 0.2774 0.7621 3551961 ACon1_000657 C/C(=C\C(=O)OC1C(=CC=C(C=O)C1(C)C)C)/CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A20 compound treatment 0.333 0.471 0.63 -0.211 -0.123 -0.12 -0.111 -0.102398174157303 -0.041747131002812 0.2703 0.4212 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A21 compound treatment 0.0 0.138 0.18 0.1 0.188 0.18 -0.12 -0.111398174157303 -0.0454163778630941 0.185 0.7044 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A22 compound treatment 0.571 0.709 0.95 -0.125 -0.0372 -0.04 -0.143 -0.134398174157303 -0.0547933420615929 0.4945 0.5208 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A23 compound treatment 0.25 0.388 0.52 0.429 0.517 0.5 0.125 0.133601825842697 0.0544686755556971 0.6196 0.8576 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 A24 compound treatment 0.0 0.138 0.18 0.286 0.374 0.36 0.0 0.00860182584269665 0.00350691360733426 0.3173 0.7813 3559855 ACon1_000662 CC/C=C\C=C\C(O)C/C=C\CCCCCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B01 compound treatment 0.143 0.281 0.38 -0.417 -0.329 -0.32 -0.231 -0.222398174157303 -0.0906704224732404 -0.0197 -0.0394 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B02 compound treatment 0.125 0.263 0.35 1.0 1.09 1.05 0.2 0.208601825842697 0.0850457327247149 0.86 0.7723 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B03 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2273 0.8225 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B04 compound treatment -0.143 -0.00531 -0.01 0.125 0.213 0.21 -0.111 -0.102398174157303 -0.041747131002812 0.0908 0.4315 3557543 ACon1_000666 CC(OC1OC(CO)C(O)C(O)C1O)/C=C/C2(O)C(C)CC(O)CC2(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B05 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.0456 0.2133 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B06 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.182 0.190601825842697 0.0777072390041506 0.3106 0.7913 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B07 compound treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 -0.25 -0.241398174157303 -0.0984166102893915 -0.06 -0.586 3558735 ACon1_000669 CC1CCC2(C)C(CCC=C2C(=O)O)C1(C)CCC3=CC(=O)OC3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B08 compound treatment 0.429 0.567 0.76 2.667 2.75 1.5 0.125 0.133601825842697 0.0544686755556971 1.3329 0.7942 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B09 compound treatment 0.773 0.911 1.22 -0.182 -0.0942 -0.09 0.143 0.151601825842697 0.0618071692762614 0.6859 0.5611 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B10 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 1417265 ACon1_000672 OC1CCn2c1nc3ccccc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B11 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 3557345 ACon1_000673 CC(=O)c1c(O)cc(O)c(C(=O)C)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B12 compound treatment 0.25 0.388 0.52 0.25 0.338 0.33 0.5 0.508601825842697 0.207353961400786 0.6078 0.9394 3558110 ACon1_000674 COc1cc(/C=C/c2ccccc2)cc(O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B13 mock treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.364 -0.355398174157303 -0.144893737186298 -0.0401 -0.1553 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B14 mock treatment -0.143 -0.00531 -0.01 -0.5 -0.412 -0.4 0.0 0.00860182584269665 0.00350691360733426 -0.2325 -0.5824 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B15 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.3 0.308601825842697 0.125815142283405 0.228 0.9555 3559744 ACon1_000675 CC(CCO)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CCC[C@@]12C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B16 compound treatment -0.25 -0.112 -0.15 0.5 0.588 0.57 0.7 0.708601825842697 0.288892780518166 0.4087 0.6233 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B17 compound treatment 0.125 0.263 0.35 1.615 1.7 1.28 0.333 0.341601825842697 0.139269047437773 1.0199 0.7664 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B18 compound treatment 0.375 0.513 0.69 -0.125 -0.0372 -0.04 0.375 0.383601825842697 0.156392199452423 0.4652 0.6609 3557359 ACon1_000678 CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n4c1nc5ccccc5c4=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B19 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 3558569 ACon1_000679 CC1=C(CCC2=CC(O)OC2=O)[C@@]3(C)CCC[C@@]4(C)[C@@H]3C(OC4=O)C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B20 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3781 0.6602 3557575 ACon1_000680 OCCc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B21 compound treatment 0.303 0.441 0.59 0.091 0.179 0.17 0.286 0.294601825842697 0.120107424945189 0.5094 0.8142 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B22 compound treatment 1.222 1.36 1.64 0.25 0.338 0.33 0.429 0.437601825842697 0.178407680614116 1.2406 0.7363 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B23 compound treatment 0.125 0.263 0.35 -0.143 -0.0552 -0.05 0.125 0.133601825842697 0.0544686755556971 0.2033 0.5659 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 B24 compound treatment 1.571 1.71 1.8 0.875 0.963 0.93 0.412 0.420601825842697 0.171476880989138 1.6745 0.8244 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C01 compound treatment 0.0 0.138 0.18 0.333 0.421 0.41 -0.125 -0.116398174157303 -0.0474548483410286 0.3141 0.6986 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C02 compound treatment 0.286 0.424 0.57 1.0 1.09 1.05 0.111 0.119601825842697 0.0487609582174805 0.9633 0.8048 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C03 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.3209 0.6086 3558457 ACon1_000687 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CCC=C2CO)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C04 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 -0.067 -0.0583981741573034 -0.0238085907969882 0.2216 0.7626 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C05 compound treatment -0.286 -0.148 -0.2 0.222 0.31 0.3 0.333 0.341601825842697 0.139269047437773 0.1392 0.3609 3558579 ACon1_000689 COc1cc2OC(CC(=O)c2c(O)c1OC)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C06 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 0.625 0.633601825842697 0.258315723349149 0.3666 0.9879 3554662 ACon1_000690 COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C07 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.0456 0.4504 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C08 compound treatment 0.556 0.694 0.93 0.2 0.288 0.28 0.222 0.230601825842697 0.0940150028276267 0.7506 0.7715 3559200 ACon1_000692 COc1cc2occ(c3ccc4OCOc4c3)c(=O)c2c(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C09 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 3554819 ACon1_000693 COc1cc(=O)oc(/C(=C/C(=C/C(=C/C2(C)OC(C)C3(C)OC32)/C)/C)/C)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C10 compound treatment 0.625 0.763 1.02 0.444 0.532 0.51 0.0 0.00860182584269665 0.00350691360733426 0.888 0.7774 3558246 ACon1_000694 CC(C)C(=O)c1c(O)cc2OC(C)(C)C(CC=C(C)C)Cc2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C11 mock treatment -0.333 -0.195 -0.26 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.2688 -0.8717 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C12 mock treatment -0.6 -0.462 -0.62 -0.455 -0.367 -0.36 0.0 0.00860182584269665 0.00350691360733426 -0.56 -0.7855 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C13 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.0903 0.8822 3558047 ACon1_000695 COc1cc(CCO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C14 compound treatment 0.429 0.567 0.76 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.4885 0.6408 3614417 ACon1_000696 COC1CC(OC(O)C(O)C(O)C(O)C(O)CO)c2c(O)c3c(=O)oc(C)cc3cc2OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C15 mock treatment 0.5 0.638 0.85 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 0.4551 0.5331 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C16 mock treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.2016 0.5425 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C17 compound treatment 0.125 0.263 0.35 -0.1 -0.0122 -0.01 0.1 0.108601825842697 0.0442763231660246 0.2215 0.6255 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C18 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.128 0.6145 3557265 ACon1_000698 CC(=CCC/C(=C/CC/C(=C/Cc1c(C)cc(O)cc1O)/C)/C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C19 compound treatment 1.111 1.25 1.58 0.545 0.633 0.61 0.9 0.908601825842697 0.370431599635547 1.4827 0.8525 3558297 ACon1_000699 CC(C)c1cc2CCC3C(C)(C)CCC[C@]3(C(=O)O)c2cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C20 compound treatment 1.444 1.58 1.75 -0.2 -0.112 -0.11 0.333 0.341601825842697 0.139269047437773 1.0253 0.5845 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C21 compound treatment 0.0 0.138 0.18 -0.214 -0.126 -0.12 0.0 0.00860182584269665 0.00350691360733426 0.0378 0.1709 3558324 ACon1_000701 CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C22 compound treatment 1.1 1.24 1.58 1.364 1.45 1.2 23.3 23.3086018258427 0.882219270128523 2.1125 0.9738 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C23 compound treatment 1.0 1.14 1.52 -0.148 -0.0602 -0.06 0.4 0.408601825842697 0.166584551842096 0.9406 0.6144 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 C24 compound treatment 0.182 0.32 0.43 1.556 1.64 1.26 -0.1 -0.0913981741573034 -0.037262495951356 0.952 0.7158 3557293 ACon1_000704 COC(=O)c1cccc2oc3cc(CO)cc(O)c3c(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D01 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.0482 0.4844 3557722 ACon1_000705 COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D02 compound treatment 0.125 0.263 0.35 0.333 0.421 0.41 0.4 0.408601825842697 0.166584551842096 0.5342 0.9486 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D03 compound treatment 0.125 0.263 0.35 -0.111 -0.0232 -0.02 -0.25 -0.241398174157303 -0.0984166102893915 0.133 0.3639 3558643 ACon1_000707 COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c4c(cc(=O)oc4c1)c5ccc(O)c(O)c5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D04 compound treatment -0.125 0.0127 0.02 -0.182 -0.0942 -0.09 -0.1 -0.0913981741573034 -0.037262495951356 -0.0644 -0.644 1279467 ACon1_000708 COC(=O)C(Cc1ccccc1)NC(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D05 compound treatment 0.25 0.388 0.52 -0.2 -0.112 -0.11 0.111 0.119601825842697 0.0487609582174805 0.2647 0.4977 3614423 ACon1_000709 COC(=O)C1=CC=CC(CC(O)C(=O)O)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D06 compound treatment 0.444 0.582 0.78 0.583 0.671 0.65 0.111 0.119601825842697 0.0487609582174805 0.8521 0.84 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D07 compound treatment 1.889 2.03 1.91 1.273 1.36 1.17 0.875 0.883601825842697 0.360239247245874 1.9819 0.8755 3614426 ACon1_000711 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)C5OC5C(=O)C4(C)C3C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D08 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 3554252 ACon1_000712 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D09 compound treatment -0.083 0.0547 0.07 -0.059 0.0288 0.03 -0.545 -0.536398174157303 -0.218686368487528 -0.0679 -0.2925 3558720 ACon1_000713 COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D10 compound treatment 1.0 1.14 1.52 0.143 0.231 0.22 3.5 3.5086018258427 0.660872122012263 1.3886 0.8299 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D11 mock treatment -0.417 -0.279 -0.37 -0.571 -0.483 -0.47 -0.615 -0.606398174157303 -0.247224955178611 -0.6284 -0.9703 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D12 mock treatment 0.1 0.238 0.32 2.545 2.63 1.48 0.0 0.00860182584269665 0.00350691360733426 1.0383 0.6872 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D13 compound treatment 0.8 0.938 1.25 0.75 0.838 0.81 0.778 0.786601825842697 0.320692919973945 1.3772 0.9018 3614428 ACon1_000715 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC(C(C)(C)O)C3(C)CCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D14 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.222 -0.213398174157303 -0.0870011756129582 0.0353 0.1705 3553648 ACon1_000716 CC(C)CC1NC(=O)C2CCCN2C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D15 mock treatment -0.125 0.0127 0.02 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 -0.019 -0.3387 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D16 mock treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 -0.187 -0.178398174157303 -0.0727318822674166 -0.053 -0.639 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D17 compound treatment 1.5 1.64 1.77 1.1 1.19 1.1 0.091 0.0996018258426967 0.0406070763057424 1.6781 0.8061 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D18 compound treatment 0.0 0.138 0.18 0.083 0.171 0.17 -0.125 -0.116398174157303 -0.0474548483410286 0.1744 0.692 3558526 ACon1_000718 COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D19 compound treatment 0.3 0.438 0.59 2.0 2.09 1.37 0.133 0.141601825842697 0.0577302283203924 1.1637 0.7792 3614429 ACon1_000719 COc1cccc2oc3OC=C(CO)C=C(C(=O)O)c3c(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D20 compound treatment 0.083 0.221 0.3 -0.083 0.00483 0.0 -0.111 -0.102398174157303 -0.041747131002812 0.1489 0.4998 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D21 compound treatment -0.25 -0.112 -0.15 -0.182 -0.0942 -0.09 -0.455 -0.446398174157303 -0.181993899884707 -0.2444 -0.9662 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D22 compound treatment 0.917 1.05 1.41 2.6 2.69 1.49 0.273 0.281601825842697 0.114807401702559 1.7383 0.8472 3558751 ACon1_000722 COc1ccc(cc1OC)[C@@H]2O[C@H]([C@@H](C)[C@@H]2C)c3ccc(OC)c(OC)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D23 compound treatment 5.889 6.03 2.48 -0.154 -0.0662 -0.06 0.733 0.741601825842697 0.302346685672534 1.5719 0.6279 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 D24 compound treatment 8.25 8.39 2.61 6.583 6.67 1.82 -0.125 -0.116398174157303 -0.0474548483410286 2.5309 0.795 3554061 ACon1_000724 CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E01 mock treatment 0.118 0.256 0.34 -0.5 -0.412 -0.4 -0.61 -0.601398174157303 -0.245186484700677 -0.1746 -0.3012 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E02 mock treatment -0.125 0.0127 0.02 -0.3 -0.212 -0.21 -0.096 -0.0873981741573033 -0.0356317195690084 -0.1294 -0.6185 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E03 compound treatment 0.143 0.281 0.38 0.182 0.27 0.26 0.25 0.258601825842697 0.10543043750406 0.4283 0.9129 3558404 ACon1_000725 CC(C)c1ccc2c(CCC3[C@@](C)(CCC[C@@]32C)C(=O)O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E04 compound treatment -0.143 -0.00531 -0.01 0.125 0.213 0.21 -0.143 -0.134398174157303 -0.0547933420615929 0.0832 0.3902 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E05 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.0765 0.7551 3558134 ACon1_000727 Cc1c(O)cc2OC(CC(=O)c2c1O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E06 compound treatment 0.125 0.263 0.35 -0.1 -0.0122 -0.01 0.143 0.151601825842697 0.0618071692762614 0.2316 0.6493 2082654 ACon1_000728 COc1ccc(cc1OC)c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E07 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.167 -0.158398174157303 -0.0645780003556786 -0.006 -0.0257 3557964 ACon1_000729 CC(=O)OC1C(O)C(O)C(CO)OC1Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E08 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 3614436 ACon1_000730 COc1ccc(cc1)c2coc3c(CC=C(C)C)c(O)c(OC)cc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E09 mock treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 -0.0306 -0.5539 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E10 mock treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 -0.0019 -0.0103 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E11 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1102884 ACon1_000731 Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E12 compound treatment 2.167 2.3 1.99 0.167 0.255 0.25 -0.062 -0.0533981741573034 -0.0217701203190537 1.2771 0.6378 3614439 ACon1_000732 Cc1cc(O)c(C)c2OC(=O)c3c(C)cc(O)c(C)c3Oc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E13 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 -0.367 -0.358398174157303 -0.146116819473059 0.1509 0.4654 3558045 ACon1_000733 O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)/C=C/c2ccccc2)[C@H]1O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E14 compound treatment 0.0 0.138 0.18 0.091 0.179 0.17 -0.065 -0.0563981741573034 -0.0229932026058144 0.193 0.7604 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E15 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.5 0.508601825842697 0.207353961400786 0.2751 0.9485 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E16 compound treatment 0.071 0.209 0.28 0.5 0.588 0.57 0.125 0.133601825842697 0.0544686755556971 0.5211 0.8191 3557786 ACon1_000736 CC1(C)[C@@H](O)C(=O)C[C@@]2(C)C1CC[C@@]3(C)O[C@](C)(CCC32)C=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E17 mock treatment 0.125 0.263 0.35 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 0.1298 0.3465 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E18 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.128 0.6145 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E19 compound treatment 0.065 0.203 0.27 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.2598 0.8685 3558389 ACon1_000737 CC(C)C1CC=C(C)C(O)CCC(=C)CC1OC2OC(COC(=O)C)C(O)C(O)C2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E20 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E21 compound treatment 0.556 0.694 0.93 0.625 0.713 0.69 0.625 0.633601825842697 0.258315723349149 1.083 0.9143 3558369 ACon1_000739 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCc4ccoc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E22 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.143 -0.134398174157303 -0.0547933420615929 -0.016 -0.0646 3558332 ACon1_000740 Oc1ccc(cc1O)C2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E23 compound treatment 0.571 0.709 0.95 0.429 0.517 0.5 0.125 0.133601825842697 0.0544686755556971 0.8673 0.8085 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 E24 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 3557578 ACon1_000742 OCC1OC(C(O)C(O)C1O)c2c(O)cc3oc(cc(=O)c3c2O)c4ccc(O)c(O)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F01 mock treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 -0.091 -0.0823981741573033 -0.0335932490910739 0.0801 0.4271 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F02 mock treatment 0.143 0.281 0.38 -0.4 -0.312 -0.3 0.111 0.119601825842697 0.0487609582174805 0.0703 0.1451 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F03 compound treatment 0.167 0.305 0.41 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.2569 0.6133 3558651 ACon1_000743 C[C@@H]1C[C@@H](O)C2[C@@](C)(CO)CCC[C@]2(C)[C@@]1(O)CCc3ccoc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F04 compound treatment 0.429 0.567 0.76 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.4362 0.5686 3614448 ACon1_000744 COC(CC(OC)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F05 compound treatment 0.143 0.281 0.38 1.083 1.17 1.09 0.0 0.00860182584269665 0.00350691360733426 0.8482 0.7356 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F06 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.125 -0.116398174157303 -0.0474548483410286 0.1978 0.7057 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F07 compound treatment -0.125 0.0127 0.02 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.1308 0.6325 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F08 compound treatment 0.75 0.888 1.19 0.111 0.199 0.19 0.385 0.393601825842697 0.160469140408292 0.8889 0.7329 3558636 ACon1_000748 CC(O)CCC1=CC[C@H]2OC(=O)C(=C)[C@@H]2CC1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F09 mock treatment 0.213 0.351 0.47 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 0.182 0.3682 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F10 mock treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 -0.0692 -0.3823 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F11 compound treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 -0.083 -0.0743981741573033 -0.0303316963263787 -0.0165 -0.1343 3558527 ACon1_000749 COc1ccc2ccc(=O)oc2c1C(OC(=O)C)C(=O)C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F12 compound treatment 0.364 0.502 0.67 0.75 0.838 0.81 2.75 2.7586018258427 0.617787756398035 1.2122 0.9933 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F13 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.143 -0.134398174157303 -0.0547933420615929 -4.0E-4 -0.0016 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F14 compound treatment 0.333 0.471 0.63 -0.027 0.0608 0.06 0.0 0.00860182584269665 0.00350691360733426 0.3993 0.6318 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F15 compound treatment 0.143 0.281 0.38 0.286 0.374 0.36 0.375 0.383601825842697 0.156392199452423 0.5159 0.9478 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F16 compound treatment 0.0 0.138 0.18 1.438 1.53 1.22 -0.333 -0.324398174157303 -0.132255220223104 0.7357 0.5917 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F17 mock treatment 0.143 0.281 0.38 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 0.0986 0.2407 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F18 mock treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2273 0.8225 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F19 compound treatment 0.625 0.763 1.02 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.7795 0.728 3554275 ACon1_000755 CCCCCC1=C(O)/C(=C/C(=O)O)/OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F20 compound treatment -0.091 0.0467 0.06 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1166 0.982 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F21 compound treatment -0.162 -0.0243 -0.03 0.111 0.199 0.19 0.125 0.133601825842697 0.0544686755556971 0.1238 0.6109 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F22 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F23 compound treatment 1.0 1.14 1.52 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 0.7894 0.5163 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 F24 compound treatment 3.143 3.28 2.19 0.286 0.374 0.36 4.143 4.1516018258427 0.688880280769389 1.872 0.805 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G01 compound treatment 0.0 0.138 0.18 1.125 1.21 1.11 0.25 0.258601825842697 0.10543043750406 0.8069 0.7152 3558424 ACon1_000761 COc1ccc(cc1)c2coc3c(OC)c(OC)cc(OC4OC(CO)C(O)C(O)C4OC5OCC(O)C(O)C5O)c3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G02 compound treatment -0.143 -0.00531 -0.01 -0.133 -0.0452 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.0273 -0.6148 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G03 mock treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.2089 0.5261 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G04 mock treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.1015 0.5502 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G05 compound treatment 0.25 0.388 0.52 -0.125 -0.0372 -0.04 -0.06 -0.0513981741573033 -0.0209547321278799 0.2663 0.5123 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G06 compound treatment 0.0 0.138 0.18 0.444 0.532 0.51 0.25 0.258601825842697 0.10543043750406 0.4644 0.8339 3557361 ACon1_000764 COc1cc(OC)c2c(=O)oc(CC(O)CC(=O)C)cc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G07 compound treatment 0.444 0.582 0.78 1.0 1.09 1.05 0.0 0.00860182584269665 0.00350691360733426 1.0591 0.8089 1080935 ACon1_000765 Cc1c(O)cc2OC(CC(=O)c2c1O)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G08 compound treatment 0.625 0.763 1.02 0.5 0.588 0.57 0.222 0.230601825842697 0.0940150028276267 0.9715 0.8293 3614466 ACon1_000766 COc1cc(O)c-2c(CCc3cc(OC)c(OC)cc32)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G09 compound treatment -0.444 -0.306 -0.41 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 -0.2971 -0.7013 3557989 ACon1_000767 CC(C)(O)C1Oc2cc3occ(c4ccc(O)cc4)c(=O)c3c(O)c2C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G10 compound treatment 1.222 1.36 1.64 3.615 3.7 1.62 3.455 3.4636018258427 0.658649284037236 2.2627 0.9437 3559169 ACon1_000768 COc1ccc(cc1)C(O)CNC(=O)/C=C/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G11 compound treatment 1.667 1.8 1.83 -0.143 -0.0552 -0.05 1.8 1.8086018258427 0.534670078533928 1.3357 0.6995 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G12 compound treatment -0.273 -0.135 -0.18 -0.111 -0.0232 -0.02 4.375 4.3836018258427 0.697541538039329 0.2853 0.3958 3555309 ACon1_000770 COc1cccc2C(=O)OC(c21)c3ccc4C(O)C(C)CC(=O)c4c3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G13 compound treatment 0.429 0.567 0.76 0.2 0.288 0.28 0.125 0.133601825842697 0.0544686755556971 0.6297 0.7784 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G14 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.3127 0.8309 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G15 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.9553 0.6268 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G16 compound treatment 0.0 0.138 0.18 0.1 0.188 0.18 0.0 0.00860182584269665 0.00350691360733426 0.2133 0.8242 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G17 compound treatment 0.778 0.916 1.22 0.125 0.213 0.21 0.222 0.230601825842697 0.0940150028276267 0.88 0.7069 3614471 ACon1_000775 COc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G18 compound treatment -0.25 -0.112 -0.15 -0.2 -0.112 -0.11 0.222 0.230601825842697 0.0940150028276267 -0.0951 -0.4577 3558265 ACon1_000776 COc1ccc(cc1)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G19 mock treatment -0.111 0.0267 0.04 -0.1 -0.0122 -0.01 -0.222 -0.213398174157303 -0.0870011756129582 -0.0364 -0.3845 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G20 mock treatment -0.333 -0.195 -0.26 -0.182 -0.0942 -0.09 -0.111 -0.102398174157303 -0.041747131002812 -0.2275 -0.8134 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G21 compound treatment 0.667 0.805 1.08 -0.2 -0.112 -0.11 0.4 0.408601825842697 0.166584551842096 0.6545 0.5983 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G22 compound treatment 3.125 3.26 2.19 0.727 0.815 0.79 0.889 0.897601825842697 0.365946964584091 1.9303 0.8197 1047948 ACon1_000778 COc1cc(cc(OC)c1OC)C2OCC3C(OCC23)c4cc(OC)c(OC)c(OC)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G23 compound treatment 1.0 1.14 1.52 -0.25 -0.162 -0.16 2.615 2.6236018258427 0.608371657701647 1.1386 0.692 3558322 ACon1_000779 CC(C)c1cc2C(O)C[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 G24 compound treatment -0.25 -0.112 -0.15 0.091 0.179 0.17 -0.182 -0.173398174157303 -0.0706934117894821 -0.0275 -0.1147 3558519 ACon1_000780 OCC1C(O)CC2C1C(=O)OCC2=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H01 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 0.556 0.564601825842697 0.230184830753652 0.4596 0.8514 3614474 ACon1_000781 COc1c2C(=O)OCc2c(C)c3OC4(C)CC(O)C5(O)C(C)(CCC(=O)OC5(C)C)C4Cc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H02 compound treatment 0.4 0.538 0.72 0.5 0.588 0.57 0.667 0.675601825842697 0.275438875363799 0.9026 0.9429 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H03 mock treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 -0.133 -0.124398174157303 -0.0507164011057238 -0.0669 -0.3718 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H04 mock treatment -0.25 -0.112 -0.15 -0.2 -0.112 -0.11 -0.222 -0.213398174157303 -0.0870011756129582 -0.1996 -0.9751 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H05 compound treatment 1.75 1.89 1.86 -0.1 -0.0122 -0.01 0.364 0.372601825842697 0.151907564400967 1.1556 0.6187 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H06 compound treatment 0.231 0.369 0.49 -0.133 -0.0452 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.2319 0.4665 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H07 compound treatment 0.583 0.721 0.96 0.833 0.921 0.89 0.5 0.508601825842697 0.207353961400786 1.1907 0.896 3558479 ACon1_000785 C[C@@]1(CCC2=C(C1)C(=O)CC3[C@@](C)(CCC[C@@]32C)C(=O)O)C=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H08 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.4075 0.7084 3553528 ACon1_000786 CC(C)C(=O)OC/C(=C/CCC(=C)C1CC=C(CO)C(C1)OC(=O)C(C)C)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H09 compound treatment 0.013 0.151 0.2 -0.273 -0.185 -0.18 0.0 0.00860182584269665 0.00350691360733426 0.0148 0.0549 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H10 compound treatment 3.286 3.42 2.21 2.8 2.89 1.52 -0.786 -0.777398174157303 -0.316940645523972 1.9713 0.7293 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H11 compound treatment 3.273 3.41 2.21 0.071 0.159 0.15 0.6 0.608601825842697 0.248123370959476 1.5094 0.6764 3557942 ACon1_000789 CC1CCC2(C)C(CC(=O)C=C2C)C1(C)CC/C(=C\C(=O)O)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H12 compound treatment 0.138 0.276 0.37 -0.167 -0.0792 -0.08 0.727 0.735601825842697 0.299900521099013 0.3417 0.7099 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H13 compound treatment 1.25 1.39 1.66 0.091 0.179 0.17 0.111 0.119601825842697 0.0487609582174805 1.0848 0.6508 1712662 ACon1_000791 COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H14 compound treatment 0.375 0.513 0.69 0.25 0.338 0.33 1.222 1.2306018258427 0.453575794930475 0.8464 0.9569 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H15 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.0205 0.3034 3559760 ACon1_000793 COc1cc(OC)c2c(=O)c(OC)c(oc2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H16 compound treatment -0.545 -0.407 -0.54 -0.071 0.0168 0.02 -0.135 -0.126398174157303 -0.0515317892968977 -0.3347 -0.6117 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H17 compound treatment 0.444 0.582 0.78 0.3 0.388 0.38 -0.1 -0.0913981741573034 -0.037262495951356 0.6442 0.7454 3557608 ACon1_000795 COC(=O)C1=CCC[C@@H]2[C@@]3(CC(OC3=O)c4ccoc4)[C@H](C)CC[C@]21C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H18 compound treatment 0.111 0.249 0.33 0.364 0.452 0.44 0.167 0.175601825842697 0.0715918275703471 0.4859 0.8768 3558016 ACon1_000796 COc1c(oc2c(OC)c(O)cc(O)c2c1=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H19 mock treatment -0.222 -0.0843 -0.11 -0.455 -0.367 -0.36 -0.222 -0.213398174157303 -0.0870011756129582 -0.3206 -0.837 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H20 mock treatment 0.143 0.281 0.38 -0.333 -0.245 -0.24 -0.143 -0.134398174157303 -0.0547933420615929 0.0479 0.1072 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H21 compound treatment -0.3 -0.162 -0.22 2.2 2.29 1.41 -0.1 -0.0913981741573034 -0.037262495951356 0.67 0.468 3558356 ACon1_000797 CCC1C2O[C@H]3OC=C([C@H]4C=C[C@]2(OC1=O)[C@@H]34)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H22 compound treatment 5.889 6.03 2.48 3.083 3.17 1.56 0.667 0.675601825842697 0.275438875363799 2.4915 0.8463 3558238 ACon1_000798 CC(O)(C=C)C(O)CC1C(=C)CCC2C(C)(CCCC12C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H23 compound treatment 0.286 0.424 0.57 7.083 7.17 1.84 1.357 1.3656018258427 0.4757449945358 1.6637 0.8391 3553600 ACon1_000799 CC(C)C1NC(=O)/C(=C/c2nc[nH]c2C(C)(C)C=C)/NC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 H24 compound treatment 6.667 6.8 2.53 3.083 3.17 1.56 1.625 1.6336018258427 0.513550442571641 2.6576 0.8808 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I01 compound treatment -0.08 0.0577 0.08 2.0 2.09 1.37 -0.292 -0.283398174157303 -0.115539762304041 0.7704 0.5583 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I02 compound treatment -0.222 -0.0843 -0.11 1.818 1.91 1.33 0.167 0.175601825842697 0.0715918275703471 0.7441 0.5567 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I03 compound treatment 0.0 0.138 0.18 0.182 0.27 0.26 0.3 0.308601825842697 0.125815142283405 0.3298 0.9601 3558461 ACon1_000803 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CCC=C2COC(=O)C)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I04 compound treatment 0.0 0.138 0.18 0.375 0.463 0.45 0.667 0.675601825842697 0.275438875363799 0.524 0.9403 3558501 ACon1_000804 CC(OC1OC(CO)C(O)C(O)C1O)C2C(O)CC3C4CCC5=CC(=O)CCC5(C)C4CCC23C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I05 mock treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.0384 -0.6198 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I06 mock treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.143 -0.134398174157303 -0.0547933420615929 0.0617 0.319 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I07 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.2 -0.191398174157303 -0.0780319055100464 0.0483 0.2399 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I08 compound treatment -0.143 -0.00531 -0.01 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 -0.0648 -0.5949 3614493 ACon1_000806 COc1cc(O)c2c(=O)cc(oc2c1OC)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I09 compound treatment 0.556 0.694 0.93 0.889 0.977 0.95 0.222 0.230601825842697 0.0940150028276267 1.1357 0.8553 3557926 ACon1_000807 CC1(C)C2CC(OC3OC(CO)C(O)C(O)C3O)C1(C)CC2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I10 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 -0.286 -0.277398174157303 -0.11309359773052 0.1167 0.3147 3558796 ACon1_000808 COc1cc(O)c(OC)c2OC(CC(=O)c12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I11 compound treatment 0.0 0.138 0.18 0.714 0.802 0.78 0.571 0.579601825842697 0.236300242187456 0.6909 0.8303 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I12 compound treatment 0.25 0.388 0.52 0.429 0.517 0.5 0.286 0.294601825842697 0.120107424945189 0.6575 0.9002 2084711 ACon1_000810 CC(=CCc1c(O)ccc2ccc(=O)oc12)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I13 compound treatment -0.208 -0.0703 -0.09 2.182 2.27 1.41 -0.013 -0.00439817415730335 -0.00179310963529548 0.7594 0.537 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I14 compound treatment 2.25 2.39 2.01 1.6 1.69 1.27 -0.2 -0.191398174157303 -0.0780319055100464 1.8488 0.7773 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I15 compound treatment -0.286 -0.148 -0.2 -0.1 -0.0122 -0.01 -0.111 -0.102398174157303 -0.041747131002812 -0.1454 -0.7163 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I16 compound treatment 0.143 0.281 0.38 0.111 0.199 0.19 0.125 0.133601825842697 0.0544686755556971 0.3592 0.8448 3557723 ACon1_000814 CC1[C@@H]2CC/C(=C/CC/C(=C/[C@H]2OC1=O)/C)/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I17 compound treatment 0.125 0.263 0.35 0.111 0.199 0.19 0.3 0.308601825842697 0.125815142283405 0.3865 0.9208 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I18 compound treatment 0.778 0.916 1.22 0.2 0.288 0.28 0.125 0.133601825842697 0.0544686755556971 0.8991 0.7155 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I19 compound treatment 0.222 0.36 0.48 1.0 1.09 1.05 0.125 0.133601825842697 0.0544686755556971 0.9172 0.7913 3614503 ACon1_000817 CC1OC(=O)CC2C(=CC3(O)CC(C)(C)CC213)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I20 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.125 -0.116398174157303 -0.0474548483410286 0.0039 0.0168 1072848 ACon1_000818 COc1c(oc2cc(O)cc(O)c2c1=O)c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I21 mock treatment 0.625 0.763 1.02 -0.2 -0.112 -0.11 -0.1 -0.0913981741573034 -0.037262495951356 0.5044 0.4916 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I22 mock treatment -0.286 -0.148 -0.2 -0.143 -0.0552 -0.05 -0.143 -0.134398174157303 -0.0547933420615929 -0.1769 -0.8326 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I23 compound treatment 0.286 0.424 0.57 0.1 0.188 0.18 0.0 0.00860182584269665 0.00350691360733426 0.434 0.7296 3554830 ACon1_000819 COc1cc(c(OC)c2oc3cc(O)c(O)cc3c12)c4ccc(O)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 I24 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 -0.286 -0.277398174157303 -0.11309359773052 0.17 0.5469 3558502 ACon1_000820 COc1cc2OCOc2cc1c3coc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4c3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J01 compound treatment 0.125 0.263 0.35 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 0.1141 0.2966 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J02 compound treatment 0.25 0.388 0.52 0.375 0.463 0.45 0.667 0.675601825842697 0.275438875363799 0.717 0.9709 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J03 compound treatment -0.143 -0.00531 -0.01 0.25 0.338 0.33 -0.125 -0.116398174157303 -0.0474548483410286 0.1574 0.476 3558664 ACon1_000823 CC(C(=O)O)[C@@]12CC[C@H](C)[C@H](CCC(=O)O)C(C)C2O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J04 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 0.111 0.119601825842697 0.0487609582174805 0.0594 0.2578 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J05 mock treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.444 -0.435398174157303 -0.177509264833251 -0.0869 -0.2895 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J06 mock treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2273 0.8225 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J07 compound treatment -0.143 -0.00531 -0.01 0.125 0.213 0.21 0.889 0.897601825842697 0.365946964584091 0.3262 0.7765 3558736 ACon1_000825 CC1CCC2(C)C(CCC=C2C(=O)O)C1(C)CCC3=CC(O)OC3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J08 compound treatment 0.875 1.01 1.35 0.0 0.0878 0.09 -0.028 -0.0193981741573033 -0.00790852106909903 0.8261 0.609 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J09 compound treatment -0.062 0.0757 0.1 -0.125 -0.0372 -0.04 -0.25 -0.241398174157303 -0.0984166102893915 -0.0192 -0.1317 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J10 compound treatment 0.25 0.388 0.52 0.75 0.838 0.81 0.0 0.00860182584269665 0.00350691360733426 0.7696 0.7995 3553747 ACon1_000828 CC(O)C(C)CC/C=C(\C)/C(O)C/C=C(\C)/C=C/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J11 compound treatment 1.571 1.71 1.8 -0.083 0.00483 0.0 0.0 0.00860182584269665 0.00350691360733426 1.0419 0.58 3614508 ACon1_000829 COc1cc(oc(=O)c1C)/C(=C/C(C)CCCC(=O)O)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J12 compound treatment 5.0 5.14 2.41 0.429 0.517 0.5 4.857 4.8656018258427 0.713622276545625 2.0951 0.8161 3554483 ACon1_000830 CN1C(=O)C23CC4=CC=CC(OC(=O)C)C4N3C(=O)C1(CO)SS2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J13 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.2 -0.191398174157303 -0.0780319055100464 0.1802 0.6276 3559771 ACon1_000831 COc1ccc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J14 compound treatment 0.143 0.281 0.38 0.143 0.231 0.22 -0.25 -0.241398174157303 -0.0984166102893915 0.2889 0.6452 3557886 ACon1_000832 COc1cc(CCCO)cc2C(CO)C(Oc21)c3ccc(OC)c(OC4OC(CO)C(O)C(O)C4O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J15 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 0.0 0.00860182584269665 0.00350691360733426 0.2815 0.7997 3559738 ACon1_000833 COC1=CC(C)c2c(C)c3c(C)coc3c(OC)c2C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J16 compound treatment 0.0 0.138 0.18 0.043 0.131 0.13 -0.364 -0.355398174157303 -0.144893737186298 0.0958 0.3596 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J17 compound treatment 0.286 0.424 0.57 -0.125 -0.0372 -0.04 -0.214 -0.205398174157303 -0.083739622848263 0.2579 0.4495 3558487 ACon1_000835 CC1=C2[C@H](O)C(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J18 compound treatment 0.111 0.249 0.33 1.75 1.84 1.31 -0.125 -0.116398174157303 -0.0474548483410286 0.9224 0.6808 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J19 compound treatment -0.5 -0.362 -0.48 0.25 0.338 0.33 -0.375 -0.366398174157303 -0.149378372237754 -0.177 -0.2934 3614518 ACon1_000837 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2CO1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J20 compound treatment 0.875 1.01 1.35 -0.385 -0.297 -0.29 -0.1 -0.0913981741573034 -0.037262495951356 0.5939 0.429 3558583 ACon1_000838 C/C=C(/C)\C(=O)OC1C(=C)C2CC31CCC4[C@](C)(CCC[C@]4(C)C3CC2)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J21 mock treatment -0.261 -0.123 -0.16 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.0957 0.2613 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J22 mock treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 -0.0728 -0.4229 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J23 compound treatment 1.125 1.26 1.59 -0.125 -0.0372 -0.04 -0.018 -0.00939817415730335 -0.00383158011322999 0.8965 0.5628 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 J24 compound treatment 1.429 1.57 1.74 2.714 2.8 1.5 3.571 3.5796018258427 0.664301181367746 2.2558 0.9426 3614523 ACon1_000840 COC1C(=O)Nc2ccc3C=CC(C)(CCC=C(C)C)Oc3c2C1(O)c4ccc(OC)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K01 compound treatment 0.125 0.263 0.35 0.333 0.421 0.41 0.556 0.564601825842697 0.230184830753652 0.5709 0.9757 3558362 ACon1_000841 CC(=CCC/C(=C/C(O)C/C(=C/C(O)CC(C)(O)C=C)/C)/C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K02 compound treatment 0.286 0.424 0.57 -0.125 -0.0372 -0.04 0.111 0.119601825842697 0.0487609582174805 0.3344 0.587 3558452 ACon1_000842 COc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K03 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.1979 0.5249 3558557 ACon1_000843 C/C(=C/COc1c(OC2OC(CO)C(O)C(O)C2O)ccc3ccc(=O)oc13)/CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K04 compound treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 0.1 0.108601825842697 0.0442763231660246 -0.0553 -0.3372 3558485 ACon1_000844 CC1[C@H]2C[C@@H]3[C@@H](CC[C@@]3(C)O)C(=C)CC2OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K05 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.444 0.452601825842697 0.184523092047919 0.1654 0.8114 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K06 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.128 0.6145 3614529 ACon1_000846 COc1ccc2C(=O)[C@]3(O)[C@@H](COc4cc5OCOc5cc43)Oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K07 mock treatment -0.25 -0.112 -0.15 -0.2 -0.112 -0.11 -0.1 -0.0913981741573034 -0.037262495951356 -0.1709 -0.9042 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K08 mock treatment 0.0 0.138 0.18 -0.316 -0.228 -0.22 -0.222 -0.213398174157303 -0.0870011756129582 -0.0715 -0.2381 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K09 compound treatment -0.111 0.0267 0.04 -0.273 -0.185 -0.18 -0.4 -0.391398174157303 -0.159570724627427 -0.175 -0.7214 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K10 compound treatment 2.333 2.47 2.03 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 1.2815 0.6301 3554481 ACon1_000848 CN1C(=O)[C@@]2(Cc3ccccc3)SSS[C@]1(CO)C(=O)N2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K11 compound treatment -0.545 -0.407 -0.54 -0.333 -0.245 -0.24 1.143 1.1516018258427 0.439421637483915 -0.1977 -0.2676 3614533 ACon1_000849 CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K12 compound treatment -0.083 0.0547 0.07 -0.111 -0.0232 -0.02 -0.074 -0.0653981741573033 -0.0266624494660966 0.0139 0.1712 3558064 ACon1_000850 COc1cc2oc(cc(=O)c2c(O)c1OC)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K13 compound treatment 0.625 0.763 1.02 0.333 0.421 0.41 0.375 0.383601825842697 0.156392199452423 0.9142 0.8243 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K14 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K15 mock treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.222 -0.213398174157303 -0.0870011756129582 0.0431 0.2104 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K16 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 0.0614 0.3195 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K17 compound treatment 1.333 1.47 1.7 -0.286 -0.198 -0.19 0.111 0.119601825842697 0.0487609582174805 0.8968 0.5251 3558293 ACon1_000853 CC(C)c1cc2CCC3C(C)(CO)C[C@H](O)C[C@]3(C)c2cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K18 compound treatment 1.429 1.57 1.74 0.1 0.188 0.18 -0.111 -0.102398174157303 -0.041747131002812 1.0849 0.6203 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K19 compound treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 -0.2 -0.191398174157303 -0.0780319055100464 -0.0574 -0.2002 3553957 ACon1_000855 CC1C(OC(=O)C)C(OC(=O)C)C2=C(CCCC2(C)C)C1(C)CCC(C)(O)C=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K20 compound treatment 1.5 1.64 1.77 1.222 1.31 1.15 0.875 0.883601825842697 0.360239247245874 1.891 0.8844 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K21 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 0.3 0.308601825842697 0.125815142283405 0.6139 0.709 3558329 ACon1_000857 COc1c(O)cc(CCc2cc(O)cc(O)c2)cc1CC(O)C(=C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K22 compound treatment 1.667 1.8 1.83 0.727 0.815 0.79 0.3 0.308601825842697 0.125815142283405 1.586 0.7935 3553545 ACon1_000858 CC(C)C(OC(=O)C)c1nc2ccccc2c(=O)n1C3CC4(OC3=O)C5N(O)C(C)(C)C(=O)N5c6ccccc64 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K23 mock treatment -0.3 -0.162 -0.22 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.1982 -0.7839 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 K24 mock treatment -0.667 -0.529 -0.71 -0.4 -0.312 -0.3 -0.437 -0.428398174157303 -0.174655406164142 -0.6839 -0.8668 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L01 compound treatment 0.778 0.916 1.22 1.25 1.34 1.16 -0.222 -0.213398174157303 -0.0870011756129582 1.3246 0.7853 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L02 compound treatment 0.5 0.638 0.85 0.429 0.517 0.5 1.125 1.1336018258427 0.43606180569142 1.0328 0.956 3558654 ACon1_000860 COc1cc(/C=C/C(=O)CC(=O)\C=C\c2ccc(O)c(O)c2)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L03 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.375 0.383601825842697 0.156392199452423 0.1758 0.7198 3558666 ACon1_000861 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)C(=C)[C@H]1CCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L04 compound treatment 0.0 0.138 0.18 0.857 0.945 0.91 0.333 0.341601825842697 0.139269047437773 0.7149 0.7577 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L05 compound treatment 1.0 1.14 1.52 0.364 0.452 0.44 0.538 0.546601825842697 0.222846337033088 1.2593 0.788 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L06 compound treatment 0.538 0.676 0.9 -0.059 0.0288 0.03 -0.125 -0.116398174157303 -0.0474548483410286 0.5102 0.5638 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L07 mock treatment -0.111 0.0267 0.04 -0.636 -0.548 -0.53 -0.3 -0.291398174157303 -0.118801315068737 -0.3544 -0.6502 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L08 mock treatment 0.0 0.138 0.18 -0.417 -0.329 -0.32 -0.25 -0.241398174157303 -0.0984166102893915 -0.1346 -0.3532 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L09 compound treatment 2.769 2.91 2.12 -0.333 -0.245 -0.24 0.091 0.0996018258426967 0.0406070763057424 1.1128 0.5205 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L10 compound treatment 2.25 2.39 2.01 2.5 2.59 1.47 1.727 1.7356018258427 0.526158149729389 2.3119 0.9088 3558492 ACon1_000866 COc1cc(CC2COC(C2COC(=O)C)c3ccc(O)c(OC)c3)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L11 compound treatment 2.143 2.28 1.98 1.842 1.93 1.34 0.706 0.714601825842697 0.291338945091688 2.083 0.8655 3614544 ACon1_000867 CC1CCC/C=C/2\C3C(OC(=C3C(=O)O1)\C=C\C=C\C=C\C(=O)O)C=CC2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L12 compound treatment 5.364 5.5 2.45 7.846 7.93 1.87 0.625 0.633601825842697 0.258315723349149 2.6393 0.8547 3554712 ACon1_000868 COC(=O)c1cc(OC)cc(O)c1C(=O)c2c(O)cc(C)cc2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L13 compound treatment -0.25 -0.112 -0.15 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 -0.1474 -0.7951 3559773 ACon1_000869 COc1cc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)cc(OC)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L14 compound treatment 0.444 0.582 0.78 0.833 0.921 0.89 0.556 0.564601825842697 0.230184830753652 1.0966 0.9099 3558463 ACon1_000870 CC(C)c1cc2C3OC(=O)[C@@]4(CCCC(C)(C)C4[C@H]3O)c2c(O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L15 mock treatment -0.25 -0.112 -0.15 0.143 0.231 0.22 -0.125 -0.116398174157303 -0.0474548483410286 0.015 0.0547 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L16 mock treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 -0.214 -0.205398174157303 -0.083739622848263 -0.0859 -0.448 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L17 compound treatment 0.0 0.138 0.18 0.091 0.179 0.17 -0.1 -0.0913981741573034 -0.037262495951356 0.1847 0.7232 3555854 ACon1_000871 OC(=O)CCC1OC(=O)C(=C1c2ccccc2)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L18 compound treatment 1.5 1.64 1.77 2.0 2.09 1.37 0.125 0.133601825842697 0.0544686755556971 1.845 0.8239 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L19 compound treatment 1.7 1.84 1.84 3.0 3.09 1.54 0.8 0.808601825842697 0.329662190076857 2.1469 0.8842 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L20 compound treatment -0.032 0.106 0.14 -0.182 -0.0942 -0.09 -0.062 -0.0533981741573034 -0.0217701203190537 0.0164 0.0965 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L21 compound treatment 1.583 1.72 1.8 1.167 1.25 1.13 -0.169 -0.160398174157303 -0.0653933885468524 1.6517 0.7774 3554505 ACon1_000875 CO[C@@H]1C[C@]2(CC=C)[C@@H](C)[C@@H](OC2=C(OC)C1=O)c3cc4OCOc4c(OC)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L22 compound treatment 0.143 0.281 0.38 -0.214 -0.126 -0.12 -0.385 -0.376398174157303 -0.153455313193623 0.0575 0.1358 3558750 ACon1_000876 CC(=CCCC(=CCCC(=CC1C(O)C=C(C)C1=O)C)C(=O)O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L23 mock treatment -0.462 -0.324 -0.43 -0.824 -0.736 -0.71 -1.0 -0.991398174157303 -0.404187181979569 -0.8952 -0.9656 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 L24 mock treatment 0.0 0.138 0.18 0.533 0.621 0.6 0.0 0.00860182584269665 0.00350691360733426 0.4554 0.7243 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M01 compound treatment -0.161 -0.0233 -0.03 1.75 1.84 1.31 -0.319 -0.310398174157303 -0.126547502884888 0.6668 0.5055 2112282 ACon1_000877 CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CCC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M02 compound treatment -0.143 -0.00531 -0.01 0.1 0.188 0.18 -0.15 -0.141398174157303 -0.0576472007307012 0.0676 0.3542 3558453 ACon1_000878 COc1cc(ccc1O)c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M03 compound treatment 0.0 0.138 0.18 -0.364 -0.276 -0.27 0.0 0.00860182584269665 0.00350691360733426 -0.0461 -0.142 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M04 compound treatment 0.0 0.138 0.18 0.375 0.463 0.45 0.143 0.151601825842697 0.0618071692762614 0.4007 0.8204 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M05 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.0134 0.1318 3553941 ACon1_000881 CC1=CC2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)(C43CO4)[C@@]2(CO)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M06 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.2162 0.9462 3559292 ACon1_000882 CO[C@H]1C[C@@H](Oc2c(CC=C(C)C)c(OC)cc(OC)c12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M07 compound treatment 0.0 0.138 0.18 -0.095 -0.00717 -0.01 0.125 0.133601825842697 0.0544686755556971 0.1337 0.6961 3557952 ACon1_000883 COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M08 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 0.0659 0.3444 3554197 ACon1_000884 CCC1(C)C(O)C2=COC(=C(C)C2=CC1=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M09 mock treatment -0.125 0.0127 0.02 -0.222 -0.134 -0.13 -0.125 -0.116398174157303 -0.0474548483410286 -0.0926 -0.6646 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M10 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M11 compound treatment 0.0 0.138 0.18 0.429 0.517 0.5 0.143 0.151601825842697 0.0618071692762614 0.4309 0.8027 3553758 ACon1_000885 CC(O)CCCC1Cc2cccc(O)c2C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M12 compound treatment 0.5 0.638 0.85 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.4633 0.5425 3554988 ACon1_000886 COc1cc(O)c2c(=O)oc3c(O)c(OC)cc(C)c3c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M13 mock treatment -0.286 -0.148 -0.2 -0.417 -0.329 -0.32 -0.689 -0.680398174157303 -0.277394318252042 -0.4586 -0.9826 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M14 mock treatment -0.143 -0.00531 -0.01 -0.333 -0.245 -0.24 -0.222 -0.213398174157303 -0.0870011756129582 -0.1914 -0.7567 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M15 compound treatment 0.286 0.424 0.57 0.8 0.888 0.86 0.889 0.897601825842697 0.365946964584091 1.0346 0.9469 3614568 ACon1_000887 CC1OC(OC(=O)C2=CC3CC(C)(C)CC34C2CC(=O)OC4C)C(O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M16 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 -0.111 -0.102398174157303 -0.041747131002812 0.1933 0.717 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M17 compound treatment 0.143 0.281 0.38 0.222 0.31 0.3 -0.111 -0.102398174157303 -0.041747131002812 0.3657 0.7584 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M18 compound treatment 0.125 0.263 0.35 0.929 1.02 0.98 -0.125 -0.116398174157303 -0.0474548483410286 0.7438 0.7108 3557955 ACon1_000890 CC(O)CCCCCCCCCC(Cc1cc(O)cc(O)c1)OC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M19 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M20 compound treatment 0.125 0.263 0.35 -0.1 -0.0122 -0.01 0.222 0.230601825842697 0.0940150028276267 0.2502 0.688 3554267 ACon1_000892 CCCCCC(O)C1OC(=O)CCC(O)C(O)/C=C/C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M21 compound treatment 0.5 0.638 0.85 0.1 0.188 0.18 -0.1 -0.0913981741573034 -0.037262495951356 0.5756 0.6598 3558351 ACon1_000893 Cc1cc(O)c2C(=O)c3c(O)cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc3C(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M22 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 0.25 0.258601825842697 0.10543043750406 0.0765 0.2898 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M23 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.5057 0.7238 3558422 ACon1_000895 CC(=O)OC1C(=C)C2C[C@]31CCC4[C@@](C)(CCC[C@@]4(C)C3CC2)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 M24 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 0.1579 0.4441 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N01 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.029 -0.0203981741573033 -0.00831621516468593 0.0402 0.4688 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N02 compound treatment -0.143 -0.00531 -0.01 0.143 0.231 0.22 -0.222 -0.213398174157303 -0.0870011756129582 0.0747 0.3114 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N03 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.2194 0.8238 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N04 compound treatment 0.0 0.138 0.18 -0.024 0.0638 0.06 -0.083 -0.0743981741573033 -0.0303316963263787 0.1244 0.6332 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N05 compound treatment 0.143 0.281 0.38 -0.1 -0.0122 -0.01 0.25 0.258601825842697 0.10543043750406 0.2707 0.6942 3614580 ACon1_000901 CC1=CCC2C(C)(CO)CCCC2(C)C1CC34OC4C(O)C(=CC3O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N06 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.375 0.383601825842697 0.156392199452423 0.2457 0.9594 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N07 compound treatment 16.0 16.1 2.82 0.571 0.659 0.64 0.333 0.341601825842697 0.139269047437773 2.0746 0.7177 3557311 ACon1_000903 CC(C)CCC(O)C1CC(CO)OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N08 compound treatment 0.75 0.888 1.19 0.5 0.588 0.57 0.333 0.341601825842697 0.139269047437773 1.0941 0.8267 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N09 mock treatment -0.13 0.00769 0.01 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.067 -0.5143 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N10 mock treatment -0.125 0.0127 0.02 -0.375 -0.287 -0.28 0.0 0.00860182584269665 0.00350691360733426 -0.1487 -0.5338 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N11 compound treatment -0.3 -0.162 -0.22 0.6 0.688 0.67 0.5 0.508601825842697 0.207353961400786 0.379 0.5188 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N12 compound treatment 1.0 1.14 1.52 1.143 1.23 1.12 1.25 1.2586018258427 0.458373540044795 1.7867 0.9205 3558740 ACon1_000906 COc1ccc(cc1)c2oc3cc(OC)cc(O)c3c(=O)c2OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N13 mock treatment -0.25 -0.112 -0.15 -0.222 -0.134 -0.13 -0.222 -0.213398174157303 -0.0870011756129582 -0.2119 -0.9776 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N14 mock treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.2383 0.6148 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N15 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.25 0.258601825842697 0.10543043750406 0.1542 0.7229 3559368 ACon1_000907 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(CO)C5CCC43C)C12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N16 compound treatment 0.125 0.263 0.35 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.3159 0.7888 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N17 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.038 0.0466018258426966 0.0189992892396366 0.1043 0.5595 3553640 ACon1_000909 CC(C)Cc1cnc(CCC(=O)N)c(=O)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N18 compound treatment 0.571 0.709 0.95 0.125 0.213 0.21 -0.111 -0.102398174157303 -0.041747131002812 0.6418 0.6614 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N19 compound treatment 0.125 0.263 0.35 0.222 0.31 0.3 0.0 0.00860182584269665 0.00350691360733426 0.378 0.8183 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N20 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.5433 0.6342 3558712 ACon1_000912 CC(C)C(=O)OC/C(=C/CCC(=C)C1CC=C(COC(=O)C(C)C)C(O)C1)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N21 compound treatment -0.133 0.00469 0.01 -0.222 -0.134 -0.13 0.167 0.175601825842697 0.0715918275703471 -0.0301 -0.2024 3614600 ACon1_000913 CC(CCO)/C=C(\C)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N22 compound treatment 0.778 0.916 1.22 0.3 0.388 0.38 0.25 0.258601825842697 0.10543043750406 0.9844 0.7662 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N23 compound treatment 1.2 1.34 1.63 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.9375 0.5744 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 N24 compound treatment 2.0 2.14 1.94 2.714 2.8 1.5 2.125 2.1336018258427 0.568183769700126 2.3167 0.9193 3557301 ACon1_000916 CC(OC(=O)c1cccc(O)c1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O01 compound treatment 0.222 0.36 0.48 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.3986 0.762 3557296 ACon1_000917 C[C@@H]1Cc2c(O)c(O)cc(O)c2C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O02 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.444 0.452601825842697 0.184523092047919 0.2619 0.9553 3497202 ACon1_000918 CC(=CCO)CCC1C(C)(O)CCC2C(C)(C)CCCC12C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O03 compound treatment 0.125 0.263 0.35 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 0.1141 0.2966 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O04 compound treatment -0.111 0.0267 0.04 1.1 1.19 1.1 0.778 0.786601825842697 0.320692919973945 0.8394 0.7338 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O05 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.2 0.208601825842697 0.0850457327247149 0.3974 0.747 1045397 ACon1_000921 COc1ccc(cc1OC)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O06 compound treatment 0.0 0.138 0.18 0.091 0.179 0.17 0.0 0.00860182584269665 0.00350691360733426 0.2083 0.824 1046376 ACon1_000922 COc1c(O)c2c(=O)cc(oc2c(OC)c1OC)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O07 compound treatment 0.444 0.582 0.78 -0.417 -0.329 -0.32 -0.1 -0.0913981741573034 -0.037262495951356 0.2434 0.2894 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O08 compound treatment 2.0 2.14 1.94 0.4 0.488 0.47 0.222 0.230601825842697 0.0940150028276267 1.4473 0.7239 3554706 ACon1_000924 COC(=O)c1cc(O)cc(OC)c1C(=O)c2c(O)cc(C)cc2OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O09 compound treatment 0.182 0.32 0.43 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2979 0.6836 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O10 compound treatment 1.6 1.74 1.81 1.909 2.0 1.35 0.2 0.208601825842697 0.0850457327247149 1.8732 0.8293 3558809 ACon1_000926 CC(C)(O)[C@@H]1Cc2cc3cc(c(=O)oc3cc2O1)C(C)(C)C=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O11 mock treatment -0.4 -0.262 -0.35 -0.5 -0.412 -0.4 -0.333 -0.324398174157303 -0.132255220223104 -0.5092 -0.9301 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O12 mock treatment -0.5 -0.362 -0.48 -0.111 -0.0232 -0.02 -0.07 -0.0613981741573034 -0.025031673083749 -0.307 -0.6324 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O13 compound treatment 0.286 0.424 0.57 -0.125 -0.0372 -0.04 0.25 0.258601825842697 0.10543043750406 0.3671 0.636 3553125 ACon1_000927 C[C@H]1CC(O)C23COC(=O)[C@@H]3CCC[C@@H]2[C@]41C[C@H](OC4=O)c5ccoc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O14 compound treatment 0.857 0.995 1.33 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.7489 0.563 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O15 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3503 0.6671 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O16 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.087 0.8749 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O17 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.5433 0.6342 3557287 ACon1_000931 CCCC1CCC(C(=C)C(=O)O)C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O18 compound treatment 0.222 0.36 0.48 0.615 0.703 0.68 0.333 0.341601825842697 0.139269047437773 0.7509 0.8889 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O19 compound treatment 0.333 0.471 0.63 0.182 0.27 0.26 0.222 0.230601825842697 0.0940150028276267 0.5684 0.8265 1062453 ACon1_000933 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O20 compound treatment 0.889 1.03 1.37 -0.273 -0.185 -0.18 0.0 0.00860182584269665 0.00350691360733426 0.6909 0.4992 3557279 ACon1_000934 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3cc(OC)cc(OC)c3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O21 compound treatment 4.727 4.86 2.39 0.0 0.0878 0.09 1.222 1.2306018258427 0.453575794930475 1.6907 0.6946 3558330 ACon1_000935 CC(C)(O)C1Cc2cc(CCc3cc(O)cc(O)c3)ccc2O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O22 compound treatment 1.6 1.74 1.81 2.4 2.49 1.45 -0.25 -0.241398174157303 -0.0984166102893915 1.8252 0.7865 3553357 ACon1_000936 CC(=O)OC/C/1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O23 compound treatment 2.556 2.69 2.08 1.364 1.45 1.2 0.0 0.00860182584269665 0.00350691360733426 1.8947 0.7893 3558425 ACon1_000937 COc1cc(/C=C/C(=O)OCc2ccccc2)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 O24 compound treatment -0.08 0.0577 0.08 -0.4 -0.312 -0.3 1.0 1.0086018258427 0.411201009194237 0.1074 0.2081 3555971 ACon1_000938 OCCC(CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P01 compound treatment 0.333 0.471 0.63 0.0 0.0878 0.09 1.333 1.3416018258427 0.471975266675781 0.6849 0.8657 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P02 compound treatment 1.0 1.14 1.52 0.286 0.374 0.36 914.0 914.008601825843 1.06950463067033 1.7045 0.8999 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P03 compound treatment 1.222 1.36 1.64 0.25 0.338 0.33 0.125 0.133601825842697 0.0544686755556971 1.169 0.6974 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P04 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 1.875 1.8836018258427 0.543007992127937 0.7583 0.8632 3554701 ACon1_000942 COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P05 compound treatment 1.25 1.39 1.66 0.158 0.246 0.24 -0.222 -0.213398174157303 -0.0870011756129582 1.0439 0.6227 3614622 ACon1_000943 CC1=CCC2C(C)(CCCC2(C)C1CC34OC4C(O)C(=C)C(O)C3O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P06 compound treatment 1.375 1.51 1.72 2.667 2.75 1.5 -0.044 -0.0353981741573033 -0.0144316265984895 1.8462 0.8109 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P07 compound treatment -0.1 0.0377 0.05 0.091 0.179 0.17 0.111 0.119601825842697 0.0487609582174805 0.1572 0.8415 3553189 ACon1_000945 CC(=CCC/C(=C\CC\C(=C\CC\C(=C\CO)\CO)\C)/C(=O)O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P08 compound treatment -0.375 -0.237 -0.32 -0.538 -0.45 -0.44 -0.125 -0.116398174157303 -0.0474548483410286 -0.4622 -0.8541 3554753 ACon1_000946 COc1c(C)cc(C(=O)/C=C/c2ccccc2)c(O)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P09 compound treatment 0.615 0.753 1.01 1.357 1.44 1.2 -0.11 -0.101398174157303 -0.0413394369072251 1.2472 0.7979 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P10 compound treatment 1.833 1.97 1.89 -0.429 -0.341 -0.33 4.2 4.2086018258427 0.691070267724766 1.2989 0.6372 3558180 ACon1_000948 COc1cc(CCCO)cc2[C@@H](CO)[C@@H](Oc21)c3ccc(OC)c(OC)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P11 mock treatment -0.6 -0.462 -0.62 -0.632 -0.544 -0.53 -0.529 -0.520398174157303 -0.212163262958137 -0.7835 -0.9334 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P12 mock treatment -0.4 -0.262 -0.35 -0.5 -0.412 -0.4 -0.167 -0.158398174157303 -0.0645780003556786 -0.4701 -0.8785 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P13 compound treatment -0.111 0.0267 0.04 0.083 0.171 0.17 -0.044 -0.0353981741573033 -0.0144316265984895 0.1078 0.6346 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P14 compound treatment 0.3 0.438 0.59 0.375 0.463 0.45 0.8 0.808601825842697 0.329662190076857 0.7869 0.9746 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P15 compound treatment 1.625 1.76 1.82 1.0 1.09 1.05 -0.125 -0.116398174157303 -0.0474548483410286 1.6297 0.7758 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P16 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.903 0.5926 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P17 compound treatment 1.75 1.89 1.86 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 1.0964 0.5882 3558567 ACon1_000953 CC1=C(CCC2=CC(=O)OC2O)[C@@]3(C)CCC[C@@]4(C)[C@@H]3C(OC4=O)C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P18 compound treatment 1.4 1.54 1.73 1.25 1.34 1.16 0.125 0.133601825842697 0.0544686755556971 1.6963 0.8159 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P19 compound treatment 1.4 1.54 1.73 2.75 2.84 1.51 2.0 2.0086018258427 0.556067194301071 2.1892 0.9278 3614634 ACon1_000955 CC(C)C1NC(=O)C(CC2(O)C3NC(Cc4ccccc4)C(=O)N3c5ccccc52)NC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P20 compound treatment 0.286 0.424 0.57 1.071 1.16 1.09 0.0 0.00860182584269665 0.00350691360733426 0.9555 0.7806 3551644 ACon1_000956 CC1Oc2c3C=CC(C)(C)Oc3c4c(cc(=O)oc4c2C(=O)C1C)c5ccccc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P21 compound treatment 0.167 0.305 0.41 2.778 2.87 1.51 -0.455 -0.446398174157303 -0.181993899884707 1.0039 0.6362 3554485 ACon1_000957 CN1C(=O)c2ccccc2NC(=O)[C@@]31O[C@@H]3c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P22 compound treatment 2.5 2.64 2.07 0.385 0.473 0.46 0.462 0.470601825842697 0.191861585768484 1.5691 0.7378 3554963 ACon1_000958 COc1cc(O)c(C(=O)O)c(c1)c2c(C)cc(oc2=O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P23 compound treatment 0.265 0.403 0.54 4.125 4.21 1.67 2.158 2.1666018258427 0.571238712143855 1.6023 0.8702 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2292 P24 compound treatment 0.385 0.523 0.7 0.52 0.608 0.59 0.0 0.00860182584269665 0.00350691360733426 0.7452 0.8157 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A01 compound treatment -0.154 -0.0163 -0.02 2.909 3.0 1.53 2.829 2.8376018258427 0.623024062367536 1.2318 0.7446 3554483 ACon1_000961 CN1C(=O)C23CC4=CC=CC(OC(=O)C)C4N3C(=O)C1(CO)SS2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A02 compound treatment 0.571 0.709 0.95 0.5 0.588 0.57 0.111 0.119601825842697 0.0487609582174805 0.9037 0.8169 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A03 compound treatment 0.571 0.709 0.95 0.333 0.421 0.41 0.25 0.258601825842697 0.10543043750406 0.8431 0.8133 3614644 ACon1_000963 CC(C)CC1NC(=O)C23C1C(=CC(O)C3/C=C/CCC4OC4(C)C(O)CC2=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A04 compound treatment 0.286 0.424 0.57 0.571 0.659 0.64 0.875 0.883601825842697 0.360239247245874 0.9033 0.9755 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A05 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 0.182 0.190601825842697 0.0777072390041506 0.0605 0.238 3553738 ACon1_000965 CC(O)(CC[C@H]1C(=C)CCC2[C@@](C)(CCC[C@]12C)C(=O)O)C=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A06 compound treatment 0.333 0.471 0.63 0.1 0.188 0.18 -0.111 -0.102398174157303 -0.041747131002812 0.4442 0.6768 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A07 compound treatment 0.25 0.388 0.52 4.0 4.09 1.65 0.25 0.258601825842697 0.10543043750406 1.3154 0.7572 3558828 ACon1_000967 C/C/1=C\CCC2=CC(OC2=O)C(C)(C)/C=C\C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A08 compound treatment 0.429 0.567 0.76 -0.097 -0.00917 -0.01 -0.1 -0.0913981741573034 -0.037262495951356 0.4107 0.5415 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A09 compound treatment 1.0 1.14 1.52 1.0 1.09 1.05 0.5 0.508601825842697 0.207353961400786 1.6059 0.8627 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A10 compound treatment 0.25 0.388 0.52 0.091 0.179 0.17 0.125 0.133601825842697 0.0544686755556971 0.4306 0.7842 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A11 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.571 0.579601825842697 0.236300242187456 0.4847 0.8417 3614654 ACon1_000971 CC(O)CC(=O)c1cc(O)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A12 compound treatment 0.444 0.582 0.78 0.0 0.0878 0.09 1.455 1.4636018258427 0.490439007653642 0.7812 0.8461 3553484 ACon1_000972 CC(C)(OO)C1=C[C@]23CCC4[C@@](C)(CCC[C@]4(C)C3C[C@@H]1OO2)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A13 mock treatment -0.1 0.0377 0.05 -0.273 -0.185 -0.18 0.113 0.121601825842697 0.0495763464086543 -0.0458 -0.2377 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A14 mock treatment 0.143 0.281 0.38 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 0.1436 0.3618 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A15 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.2162 0.9462 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A16 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.1835 0.88 3558930 ACon1_000974 OC1CCC(O)C(O)(C1O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A17 compound treatment -0.125 0.0127 0.02 -0.222 -0.134 -0.13 -0.333 -0.324398174157303 -0.132255220223104 -0.1416 -0.7605 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A18 compound treatment 0.0 0.138 0.18 1.455 1.54 1.23 0.0 0.00860182584269665 0.00350691360733426 0.8172 0.6582 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A19 compound treatment 0.0 0.138 0.18 -0.067 0.0208 0.02 0.25 0.258601825842697 0.10543043750406 0.1788 0.8391 1113957 ACon1_000977 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A20 compound treatment -0.625 -0.487 -0.65 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 -0.4368 -0.6614 3558990 ACon1_000978 CCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A21 compound treatment 0.231 0.369 0.49 -0.5 -0.412 -0.4 0.0 0.00860182584269665 0.00350691360733426 0.0562 0.0885 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A22 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2431 0.7083 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A23 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 3554993 ACon1_000981 COc1cc(O)cc(c1)C2=C(C)CC(O)C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 A24 compound treatment 0.444 0.582 0.78 0.25 0.338 0.33 0.364 0.372601825842697 0.151907564400967 0.7255 0.8464 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B01 compound treatment -0.111 0.0267 0.04 -0.25 -0.162 -0.16 -0.182 -0.173398174157303 -0.0706934117894821 -0.1109 -0.6305 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B02 compound treatment 0.571 0.709 0.95 -0.053 0.0348 0.03 0.0 0.00860182584269665 0.00350691360733426 0.5684 0.5997 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B03 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 3559896 ACon1_000985 COc1ccc(cc1OC)c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B04 compound treatment -0.286 -0.148 -0.2 0.375 0.463 0.45 -0.111 -0.102398174157303 -0.041747131002812 0.1202 0.2443 2060503 ACon1_000986 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@@H](OC[C@H]34)c5ccc6OCOc6c5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B05 compound treatment 0.0 0.138 0.18 0.1 0.188 0.18 0.375 0.383601825842697 0.156392199452423 0.3016 0.9974 3557603 ACon1_000987 CC1(CCCC2(C)C3CCC4CC3(CC4(O)CO)CCC12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B06 compound treatment 0.143 0.281 0.38 0.048 0.136 0.13 0.125 0.133601825842697 0.0544686755556971 0.324 0.8074 3559134 ACon1_000988 Oc1ccc(cc1O)C2CC(=O)c3ccc(O)c(O)c3O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B07 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.2725 0.7843 3558984 ACon1_000989 C/C(=C\CCC1(C)C2CC3C(C2)C31C)/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B08 compound treatment 0.125 0.263 0.35 0.25 0.338 0.33 0.111 0.119601825842697 0.0487609582174805 0.4197 0.8702 3559662 ACon1_000990 COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B09 compound treatment 2.182 2.32 1.99 0.1 0.188 0.18 0.308 0.316601825842697 0.1290766950481 1.329 0.6634 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B10 compound treatment 0.75 0.888 1.19 0.0 0.0878 0.09 0.286 0.294601825842697 0.120107424945189 0.8035 0.672 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B11 compound treatment 2.182 2.32 1.99 0.143 0.231 0.22 0.286 0.294601825842697 0.120107424945189 1.3479 0.6716 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B12 compound treatment 2.143 2.28 1.98 0.571 0.659 0.64 1.857 1.8656018258427 0.541042896575878 1.8242 0.8485 2102488 ACon1_000994 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B13 mock treatment -0.25 -0.112 -0.15 -0.125 -0.0372 -0.04 -0.25 -0.241398174157303 -0.0984166102893915 -0.1643 -0.8973 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B14 mock treatment 0.167 0.305 0.41 0.556 0.644 0.62 -0.077 -0.0683981741573033 -0.0278855317528573 0.579 0.777 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B15 compound treatment -0.375 -0.237 -0.32 1.182 1.27 1.13 -0.25 -0.241398174157303 -0.0984166102893915 0.4131 0.3504 3559076 ACon1_000995 CC1C2C(CC3C4CC=C5C[C@@H](O)CC(O)[C@]5(C)C4CC[C@]23C)OC61CCC(C)CO6 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B16 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.0581 0.3003 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B17 compound treatment -0.143 -0.00531 -0.01 0.125 0.213 0.21 -0.125 -0.116398174157303 -0.0474548483410286 0.0875 0.4135 3559113 ACon1_000997 Cc1c(O)c(C)c2oc(cc(=O)c2c1O)c3ccccc3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B18 compound treatment -0.143 -0.00531 -0.01 0.25 0.338 0.33 0.25 0.258601825842697 0.10543043750406 0.2456 0.7145 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B19 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.3061 0.82 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B20 compound treatment 0.714 0.852 1.14 1.111 1.2 1.1 0.174 0.182601825842697 0.0744456862394554 1.3367 0.8426 3559123 ACon1_001000 O[C@@]12CO[C@@H]([C@H]2CO[C@@H]1c3ccc4OCOc4c3)c5ccc6OCOc6c5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B21 compound treatment 1.0 1.14 1.52 0.1 0.188 0.18 0.143 0.151601825842697 0.0618071692762614 1.0187 0.6646 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B22 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 -0.143 -0.134398174157303 -0.0547933420615929 0.0729 0.3793 3553151 ACon1_001002 C[C@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B23 compound treatment 0.5 0.638 0.85 0.429 0.517 0.5 0.0 0.00860182584269665 0.00350691360733426 0.7831 0.7922 3552728 ACon1_001003 C[C@@H]1CCC2C(C)(C)CCC[C@@]2(C)[C@@]1(O)CCC(=CCO)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 B24 compound treatment 1.375 1.51 1.72 0.636 0.724 0.7 1.167 1.1756018258427 0.443821658477335 1.6513 0.8666 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C01 compound treatment 0.5 0.638 0.85 0.125 0.213 0.21 0.111 0.119601825842697 0.0487609582174805 0.6393 0.7278 3614681 ACon1_001005 CO[C@H]1C(=O)Nc2ccc(/C=C/C(=C)C)c(O)c2[C@]1(O)c3ccc(OC)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C02 compound treatment 0.857 0.995 1.33 0.5 0.588 0.57 0.5 0.508601825842697 0.207353961400786 1.216 0.8322 3558734 ACon1_001006 CC1(C)C2CC[C@]3(CC4CC[C@H]3[C@]2(C)CCC1=O)C[C@@]4(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C03 compound treatment 0.375 0.513 0.69 0.75 0.838 0.81 0.125 0.133601825842697 0.0544686755556971 0.8955 0.8421 3553883 ACon1_001007 CC1(C)Oc2c(CCO)c3occ(c4ccc(O)c(O)c4)c(=O)c3c(O)c2C=C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C04 compound treatment 0.375 0.513 0.69 0.111 0.199 0.19 0.375 0.383601825842697 0.156392199452423 0.5971 0.8193 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C05 compound treatment 1.2 1.34 1.63 0.429 0.517 0.5 -0.046 -0.0373981741573034 -0.0152470147896633 1.2224 0.7161 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C06 compound treatment 0.429 0.567 0.76 0.111 0.199 0.19 0.25 0.258601825842697 0.10543043750406 0.6094 0.7727 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C07 compound treatment 1.5 1.64 1.77 1.4 1.49 1.21 0.3 0.308601825842697 0.125815142283405 1.7922 0.835 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C08 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.128 0.6145 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C09 compound treatment 0.5 0.638 0.85 -0.154 -0.0662 -0.06 0.2 0.208601825842697 0.0850457327247149 0.5043 0.587 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C10 compound treatment 1.75 1.89 1.86 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 1.0638 0.5714 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C11 mock treatment -0.1 0.0377 0.05 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 -0.1059 -0.4365 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C12 mock treatment 0.0 0.138 0.18 -0.467 -0.379 -0.37 -0.222 -0.213398174157303 -0.0870011756129582 -0.1559 -0.3714 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C13 compound treatment -0.143 -0.00531 -0.01 0.75 0.838 0.81 0.222 0.230601825842697 0.0940150028276267 0.5186 0.6349 3558742 ACon1_001015 CC1=CCC2[C@](C)(CCC[C@]2(C)[C@H]1CCc3ccoc3)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C14 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.087 0.8749 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C15 mock treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 -0.065 -0.3631 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C16 mock treatment -0.286 -0.148 -0.2 -0.111 -0.0232 -0.02 -0.222 -0.213398174157303 -0.0870011756129582 -0.1776 -0.8161 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C17 compound treatment 0.2 0.338 0.45 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.3379 0.7314 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C18 compound treatment 0.4 0.538 0.72 0.933 1.02 0.99 -0.455 -0.446398174157303 -0.181993899884707 0.8806 0.7127 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C19 compound treatment 1.125 1.26 1.59 0.3 0.388 0.38 0.5 0.508601825842697 0.207353961400786 1.256 0.7615 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C20 compound treatment 0.1 0.238 0.32 0.909 0.997 0.97 -0.125 -0.116398174157303 -0.0474548483410286 0.7133 0.7012 3553736 ACon1_001020 CC(NC(=O)c1ccccc1N)C(=O)N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C21 compound treatment 0.9 1.04 1.39 -0.091 -0.00317 0.0 0.1 0.108601825842697 0.0442763231660246 0.8247 0.5942 3558991 ACon1_001021 CCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C22 compound treatment 3.1 3.24 2.18 0.1 0.188 0.18 0.364 0.372601825842697 0.151907564400967 1.4538 0.6617 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C23 compound treatment 2.111 2.25 1.97 1.846 1.93 1.34 0.7 0.708601825842697 0.288892780518166 2.0771 0.8655 1102980 ACon1_001023 COc1cc(cc(OC)c1OC)C2C3C(COC3=O)Cc4cc5OCOc5cc24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 C24 compound treatment 5.125 5.26 2.43 8.111 8.2 1.88 -0.222 -0.213398174157303 -0.0870011756129582 2.4338 0.7932 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D01 compound treatment 0.0 0.138 0.18 0.556 0.644 0.62 0.625 0.633601825842697 0.258315723349149 0.6153 0.8797 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D02 compound treatment -0.25 -0.112 -0.15 -0.25 -0.162 -0.16 -0.5 -0.491398174157303 -0.200340134186117 -0.293 -0.9915 1035250 ACon1_001026 CC(=O)c1c(O)cc(O)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D03 compound treatment 1.625 1.76 1.82 0.286 0.374 0.36 0.444 0.452601825842697 0.184523092047919 1.3645 0.7329 3558681 ACon1_001027 CC(C)C1CCC(C)(O)C2CCC(C21)C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D04 compound treatment 0.647 0.785 1.05 0.75 0.838 0.81 0.6 0.608601825842697 0.248123370959476 1.2172 0.9023 3559064 ACon1_001028 COc1cc2OC(C)(C)C=Cc2c3O[C@H](CC(=O)c13)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D05 compound treatment 2.25 2.39 2.01 2.444 2.53 1.46 0.0 0.00860182584269665 0.00350691360733426 2.0046 0.8073 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D06 compound treatment 0.375 0.513 0.69 0.545 0.633 0.61 0.1 0.108601825842697 0.0442763231660246 0.775 0.8421 3555816 ACon1_001030 OC(=O)C(CCCCCCCCC=C)C1(CCC(=O)O1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D07 compound treatment -0.125 0.0127 0.02 -0.091 -0.00317 0.0 0.4 0.408601825842697 0.166584551842096 0.1042 0.6222 3557965 ACon1_001031 COc1cc2oc(c(OC)c(=O)c2c(O)c1OC)c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D08 compound treatment 0.0 0.138 0.18 4.333 4.42 1.68 -0.2 -0.191398174157303 -0.0780319055100464 1.033 0.6094 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D09 compound treatment -0.054 0.0837 0.11 -0.208 -0.12 -0.12 0.789 0.797601825842697 0.325177555025401 0.1852 0.51 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D10 compound treatment 5.0 5.14 2.41 0.769 0.857 0.83 3.417 3.4256018258427 0.656741339008454 2.2523 0.8543 3554278 ACon1_001034 CCCCCC1OC2=C(C(O)C1(C)O)C(=O)N(OC)C2CSCC(O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D11 mock treatment -0.462 -0.324 -0.43 -0.632 -0.544 -0.53 -0.647 -0.638398174157303 -0.260271166237392 -0.7048 -0.9651 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D12 mock treatment -0.2 -0.0623 -0.08 0.067 0.155 0.15 0.111 0.119601825842697 0.0487609582174805 0.0666 0.3736 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D13 compound treatment 0.125 0.263 0.35 0.308 0.396 0.38 0.444 0.452601825842697 0.184523092047919 0.5306 0.9619 3558978 ACon1_001035 C/C(=C\C(=O)O)/CCC1C(=C)CCC2C(C)(C)C(O)CCC12C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D14 compound treatment -0.222 -0.0843 -0.11 -0.143 -0.0552 -0.05 -0.067 -0.0583981741573034 -0.0238085907969882 -0.1097 -0.8636 3558688 ACon1_001036 CC(C)(C=C)c1cc2cc3ccoc3cc2oc1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D15 mock treatment 0.125 0.263 0.35 -0.375 -0.287 -0.28 0.0 0.00860182584269665 0.00350691360733426 0.0442 0.0987 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D16 mock treatment -0.125 0.0127 0.02 -0.429 -0.341 -0.33 -0.111 -0.102398174157303 -0.041747131002812 -0.205 -0.615 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D17 compound treatment 0.667 0.805 1.08 -0.182 -0.0942 -0.09 -0.083 -0.0743981741573033 -0.0303316963263787 0.5509 0.5101 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D18 compound treatment 0.111 0.249 0.33 0.231 0.319 0.31 0.125 0.133601825842697 0.0544686755556971 0.4016 0.8789 3558901 ACon1_001038 O[C@@H](CCc1ccccc1)CC(=O)CCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D19 compound treatment 0.778 0.916 1.22 3.727 3.81 1.63 0.2 0.208601825842697 0.0850457327247149 1.6961 0.8318 3554848 ACon1_001039 COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D20 compound treatment 1.429 1.57 1.74 5.222 5.31 1.75 0.0 0.00860182584269665 0.00350691360733426 2.0143 0.8173 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D21 compound treatment 2.941 3.08 2.16 1.769 1.86 1.32 0.579 0.587601825842697 0.239561794952151 2.1441 0.8446 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D22 compound treatment 1.929 2.07 1.92 3.0 3.09 1.54 2.4 2.4086018258427 0.592011766230742 2.3417 0.9242 3559586 ACon1_001042 CC(=O)OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC\C(=C\CC1)\CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D23 compound treatment 4.455 4.59 2.36 4.429 4.52 1.69 3.846 3.8546018258427 0.676749221661184 2.7311 0.9155 3554758 ACon1_001043 COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)C(O)CC(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 D24 compound treatment 4.889 5.03 2.4 8.0 8.09 1.87 0.125 0.133601825842697 0.0544686755556971 2.5014 0.8204 3557336 ACon1_001044 CC(O)CC1=CC(OC1=O)C(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E01 mock treatment -0.222 -0.0843 -0.11 -0.417 -0.329 -0.32 -0.673 -0.664398174157303 -0.270871212722652 -0.4055 -0.936 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E02 mock treatment 0.0 0.138 0.18 0.6 0.688 0.67 -0.333 -0.324398174157303 -0.132255220223104 0.4144 0.5891 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E03 compound treatment -0.143 -0.00531 -0.01 0.294 0.382 0.37 0.0 0.00860182584269665 0.00350691360733426 0.2114 0.5716 3553538 ACon1_001045 CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E04 compound treatment -0.143 -0.00531 -0.01 0.125 0.213 0.21 0.444 0.452601825842697 0.184523092047919 0.2214 0.8002 3555006 ACon1_001046 COc1cc(OC)c2C(=O)OC(C)Cc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E05 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E06 compound treatment -0.25 -0.112 -0.15 0.5 0.588 0.57 0.75 0.758601825842697 0.309277485297512 0.4205 0.6324 3614704 ACon1_001048 Cc1c(O)cc2C(=O)C(O)(CCCO)OCc2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E07 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.0953 0.5141 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E08 compound treatment 0.125 0.263 0.35 -0.094 -0.00617 -0.01 -0.125 -0.116398174157303 -0.0474548483410286 0.1719 0.485 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E09 mock treatment -0.333 -0.195 -0.26 -0.182 -0.0942 -0.09 0.125 0.133601825842697 0.0544686755556971 -0.1719 -0.61 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E10 mock treatment -0.25 -0.112 -0.15 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.1349 -0.8349 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E11 compound treatment 0.375 0.513 0.69 0.5 0.588 0.57 0.25 0.258601825842697 0.10543043750406 0.7852 0.8752 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E12 compound treatment 11.111 11.2 2.71 0.571 0.659 0.64 1.071 1.0796018258427 0.425660877136408 2.1796 0.7735 3558478 ACon1_001052 CC(C)(O)c1cc(O)c2c(CCC3C(C)(CCCC32C)C(=O)O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E13 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.076 -0.0673981741573033 -0.0274778376572704 0.1395 0.6818 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E14 compound treatment 0.0 0.138 0.18 -0.385 -0.297 -0.29 0.375 0.383601825842697 0.156392199452423 0.0304 0.081 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E15 compound treatment 0.0 0.138 0.18 7.0 7.09 1.84 -0.125 -0.116398174157303 -0.0474548483410286 1.1389 0.617 3558832 ACon1_001055 C/C/1=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C1)\CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E16 compound treatment 0.429 0.567 0.76 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.4885 0.6408 3555940 ACon1_001056 OC1CCC(=O)C(O)C1(O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E17 mock treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.047 0.5506 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E18 mock treatment -0.429 -0.291 -0.39 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.2436 -0.6228 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E19 compound treatment 0.125 0.263 0.35 0.111 0.199 0.19 -0.333 -0.324398174157303 -0.132255220223104 0.2375 0.5632 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E20 compound treatment 0.125 0.263 0.35 10.923 11.0 1.95 -0.125 -0.116398174157303 -0.0474548483410286 1.302 0.6565 3558986 ACon1_001058 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E21 compound treatment 0.765 0.903 1.21 0.36 0.448 0.43 0.375 0.383601825842697 0.156392199452423 1.0373 0.8031 3559000 ACon1_001059 CCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E22 compound treatment 0.556 0.694 0.93 25.688 25.8 2.12 0.286 0.294601825842697 0.120107424945189 1.8279 0.7893 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E23 compound treatment 0.375 0.513 0.69 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.5267 0.7307 3558682 ACon1_001061 CC(C)c1ccc2c(c1)C(O)CC3C(C)(CO)CCCC32C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 E24 compound treatment 0.444 0.582 0.78 0.25 0.338 0.33 0.7 0.708601825842697 0.288892780518166 0.8046 0.9023 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F01 mock treatment -0.143 -0.00531 -0.01 -0.25 -0.162 -0.16 -0.143 -0.134398174157303 -0.0547933420615929 -0.1264 -0.7593 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F02 mock treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.0774 0.404 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F03 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.2972 0.7648 3558778 ACon1_001063 Oc1ccc(/C=C/c2cc(O)cc(O)c2)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F04 compound treatment 1.0 1.14 1.52 -0.2 -0.112 -0.11 -0.111 -0.102398174157303 -0.041747131002812 0.7912 0.5188 3559033 ACon1_001064 COc1cc(ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F05 compound treatment 0.0 0.138 0.18 -0.058 0.0298 0.03 0.0 0.00860182584269665 0.00350691360733426 0.125 0.6706 425 ACon1_001065 Oc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F06 compound treatment 0.571 0.709 0.95 0.222 0.31 0.3 0.0 0.00860182584269665 0.00350691360733426 0.7222 0.7267 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F07 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 -0.111 -0.102398174157303 -0.041747131002812 0.2554 0.7205 3558995 ACon1_001067 CCCCCCCC(=O)CCc1ccc(O)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F08 compound treatment 0.25 0.388 0.52 0.2 0.288 0.28 0.2 0.208601825842697 0.0850457327247149 0.5092 0.8565 3557648 ACon1_001068 OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc(O)c(O)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F09 mock treatment 0.111 0.249 0.33 -0.333 -0.245 -0.24 -0.125 -0.116398174157303 -0.0474548483410286 0.0275 0.0668 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F10 mock treatment -0.222 -0.0843 -0.11 -0.1 -0.0122 -0.01 -0.143 -0.134398174157303 -0.0547933420615929 -0.1035 -0.8223 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F11 compound treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.003 0.0255 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F12 compound treatment 1.0 1.14 1.52 -0.143 -0.0552 -0.05 1.75 1.7586018258427 0.528884010387134 1.1525 0.7154 3557470 ACon1_001070 CCc1cc(O)c(C)c(O)c1C=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F13 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 0.0333 0.1477 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F14 compound treatment 0.286 0.424 0.57 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.3082 0.5431 3555967 ACon1_001072 OCC1OC(OC(CCc2ccccc2)CC(=O)O)C(O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F15 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.0807 0.7657 3557355 ACon1_001073 CCCC[C@@H](O)c1cc(OC)cc(=O)o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F16 compound treatment -0.143 -0.00531 -0.01 0.2 0.288 0.28 0.111 0.119601825842697 0.0487609582174805 0.185 0.6535 3558989 ACon1_001074 CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F17 mock treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.222 -0.213398174157303 -0.0870011756129582 -0.019 -0.0785 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F18 mock treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.0176 0.1803 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F19 compound treatment 0.125 0.263 0.35 -0.5 -0.412 -0.4 -0.222 -0.213398174157303 -0.0870011756129582 -0.0779 -0.1446 3559597 ACon1_001075 COc1cc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F20 compound treatment 0.5 0.638 0.85 0.111 0.199 0.19 0.25 0.258601825842697 0.10543043750406 0.6642 0.7545 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F21 compound treatment 0.556 0.694 0.93 -0.2 -0.112 -0.11 0.25 0.258601825842697 0.10543043750406 0.5335 0.5679 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F22 compound treatment 0.111 0.249 0.33 0.2 0.288 0.28 0.0 0.00860182584269665 0.00350691360733426 0.3549 0.818 3555308 ACon1_001078 COc1cccc2C(=O)c3c(ccc4CC(C)(O)CC(=O)c43)C(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F23 compound treatment -0.7 -0.562 -0.75 4.0 4.09 1.65 0.125 0.133601825842697 0.0544686755556971 0.5528 0.304 3559897 ACon1_001079 CC(=CCc1c(O)cc(O)c2c(=O)cc(oc12)c3ccc(O)cc3)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 F24 compound treatment 2.429 2.57 2.05 0.667 0.755 0.73 3.857 3.8656018258427 0.677221489217192 1.9976 0.8758 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G01 compound treatment 0.556 0.694 0.93 0.375 0.463 0.45 0.375 0.383601825842697 0.156392199452423 0.8844 0.849 3558179 ACon1_001081 COc1cc(CCCO)cc2C(COC3OC(CO)C(O)C(O)C3O)C(Oc21)c4ccc(OC)c(OC)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G02 compound treatment 0.556 0.694 0.93 0.0 0.0878 0.09 0.556 0.564601825842697 0.230184830753652 0.7174 0.7479 3554828 ACon1_001082 COc1cc(c(O)c(O)c1c2ccccc2)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G03 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G04 mock treatment 0.125 0.263 0.35 -0.1 -0.0122 -0.01 -0.222 -0.213398174157303 -0.0870011756129582 0.1457 0.4025 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G05 compound treatment 2.143 2.28 1.98 0.083 0.171 0.17 -0.25 -0.241398174157303 -0.0984166102893915 1.1822 0.5941 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G06 compound treatment 0.375 0.513 0.69 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 0.3451 0.4991 3614713 ACon1_001084 CC1CC(O)c2c(C1)ccc3C(O)c4c(O)cccc4C(=O)c32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G07 compound treatment 0.111 0.249 0.33 -0.182 -0.0942 -0.09 0.1 0.108601825842697 0.0442763231660246 0.1649 0.4743 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G08 compound treatment 1.625 1.76 1.82 2.0 2.09 1.37 -0.111 -0.102398174157303 -0.041747131002812 1.8174 0.798 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G09 compound treatment 1.8 1.94 1.88 1.667 1.75 1.29 0.0 0.00860182584269665 0.00350691360733426 1.8315 0.8037 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G10 compound treatment -0.4 -0.262 -0.35 -0.4 -0.312 -0.3 -0.273 -0.264398174157303 -0.10779357448789 -0.4392 -0.924 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G11 compound treatment 1.0 1.14 1.52 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.8733 0.5742 1105254 ACon1_001089 CC12CCC3C4(C)C=CC(=O)C(C)(C)C4CC(O)C3(C)C2=CCC1c5ccoc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G12 compound treatment 1.1 1.24 1.58 5.0 5.09 1.73 -0.111 -0.102398174157303 -0.041747131002812 1.8875 0.8052 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G13 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.128 0.6145 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G14 compound treatment 0.125 0.263 0.35 0.25 0.338 0.33 1.3 1.3086018258427 0.466674782904268 0.661 0.9875 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G15 compound treatment 0.25 0.388 0.52 0.143 0.231 0.22 -0.125 -0.116398174157303 -0.0474548483410286 0.4009 0.7077 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G16 compound treatment 1.889 2.03 1.91 0.909 0.997 0.97 0.636 0.644601825842697 0.262800358400605 1.8099 0.8405 3559145 ACon1_001094 CC(C)(O)CC(O)CC(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G17 compound treatment 1.125 1.26 1.59 -0.1 -0.0122 -0.01 0.5 0.508601825842697 0.207353961400786 1.0324 0.6428 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G18 compound treatment 2.125 2.26 1.98 1.3 1.39 1.18 0.5 0.508601825842697 0.207353961400786 1.939 0.84 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G19 mock treatment 0.125 0.263 0.35 -0.091 -0.00317 0.0 -0.222 -0.213398174157303 -0.0870011756129582 0.1507 0.4167 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G20 mock treatment -0.167 -0.0293 -0.04 -0.4 -0.312 -0.3 -0.273 -0.264398174157303 -0.10779357448789 -0.2594 -0.8023 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G21 compound treatment 0.222 0.36 0.48 -0.091 -0.00317 0.0 -0.1 -0.0913981741573034 -0.037262495951356 0.2543 0.5273 3554700 ACon1_001097 COC(=O)c1cc(CO)cc(O)c1C(=O)c2c(O)cccc2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G22 compound treatment 1.818 1.96 1.88 0.9 0.988 0.96 0.091 0.0996018258426967 0.0406070763057424 1.6635 0.7871 3558581 ACon1_001098 C[C@@]1(CCC[C@]2(C)C3CCC4CC3(CCC12)C=C4CO)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G23 compound treatment 1.857 1.99 1.9 0.222 0.31 0.3 0.75 0.758601825842697 0.309277485297512 1.4468 0.7439 3555287 ACon1_001099 COc1ccc2c(C=O)c(oc2c1)c3ccc(OC)c(O)c3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 G24 compound treatment 3.75 3.89 2.28 5.222 5.31 1.75 0.111 0.119601825842697 0.0487609582174805 2.3533 0.8191 1787154 ACon1_001100 CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccccc3)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H01 compound treatment 0.056 0.194 0.26 0.4 0.488 0.47 0.115 0.123601825842697 0.0503917345998281 0.4513 0.8342 3558364 ACon1_001101 CCCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H02 compound treatment -0.25 -0.112 -0.15 0.625 0.713 0.69 -0.222 -0.213398174157303 -0.0870011756129582 0.2616 0.3676 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H03 mock treatment -0.125 0.0127 0.02 -0.182 -0.0942 -0.09 -0.125 -0.116398174157303 -0.0474548483410286 -0.0702 -0.6743 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H04 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.1237 0.5891 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H05 compound treatment 1.375 1.51 1.72 0.75 0.838 0.81 -0.125 -0.116398174157303 -0.0474548483410286 1.4314 0.7541 3558811 ACon1_001103 COc1cc(/C=C/C=O)cc(OC)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H06 compound treatment 2.5 2.64 2.07 0.214 0.302 0.29 0.0 0.00860182584269665 0.00350691360733426 1.3647 0.6534 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H07 compound treatment 0.7 0.838 1.12 4.077 4.16 1.66 0.057 0.0656018258426967 0.0267454770557877 1.6213 0.8091 3557308 ACon1_001105 CCCCCCCCC(C(O)CC(=O)O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H08 compound treatment -0.125 0.0127 0.02 -0.364 -0.276 -0.27 -0.25 -0.241398174157303 -0.0984166102893915 -0.2014 -0.7056 1001923 ACon1_001106 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H09 compound treatment 7.4 7.54 2.57 1.2 1.29 1.14 2.545 2.5536018258427 0.603239212032126 2.4912 0.8656 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H10 compound treatment -0.071 0.0667 0.09 0.0 0.0878 0.09 4.182 4.1906018258427 0.690383208573481 0.4992 0.7118 3553984 ACon1_001108 Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H11 compound treatment -0.529 -0.391 -0.52 -0.947 -0.859 -0.83 -0.947 -0.938398174157303 -0.382579394913463 -1.0032 -0.9513 3559002 ACon1_001109 Oc1ccc(CCCc2ccc3OCOc3c2)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H12 compound treatment 7.1 7.24 2.56 9.167 9.25 1.91 0.133 0.141601825842697 0.0577302283203924 2.6122 0.8183 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H13 compound treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 0.125 0.133601825842697 0.0544686755556971 0.0191 0.0679 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H14 compound treatment 0.625 0.763 1.02 -0.143 -0.0552 -0.05 0.222 0.230601825842697 0.0940150028276267 0.6121 0.597 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H15 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3287 0.6732 3553997 ACon1_001113 Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H16 compound treatment 0.25 0.388 0.52 0.143 0.231 0.22 0.714 0.722601825842697 0.294600497856383 0.5983 0.9398 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H17 compound treatment 2.375 2.51 2.04 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 1.2023 0.589 3559112 ACon1_001115 C[C@@H]([C@H]1CC[C@](C)(O1)C=C)C(=O)/C=C/C(C)(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H18 compound treatment 1.4 1.54 1.73 4.6 4.69 1.7 0.125 0.133601825842697 0.0544686755556971 2.012 0.8292 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H19 mock treatment -0.333 -0.195 -0.26 -0.357 -0.269 -0.26 0.0 0.00860182584269665 0.00350691360733426 -0.2992 -0.811 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H20 mock treatment -0.222 -0.0843 -0.11 -0.333 -0.245 -0.24 -0.125 -0.116398174157303 -0.0474548483410286 -0.2295 -0.8595 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H21 compound treatment 6.25 6.39 2.51 0.273 0.361 0.35 0.462 0.470601825842697 0.191861585768484 1.7607 0.6932 1111461 ACon1_001117 CC(=CCOc1c2occc2cc3ccc(=O)oc13)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H22 compound treatment -0.5 -0.362 -0.48 -0.143 -0.0552 -0.05 0.25 0.258601825842697 0.10543043750406 -0.2496 -0.5007 3558469 ACon1_001118 OC(=O)c1c(O)cccc1CCCCCCC/C=C\C/C=C\CC=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H23 compound treatment -0.302 -0.164 -0.22 -0.941 -0.853 -0.83 -0.588 -0.579398174157303 -0.236217214597765 -0.7401 -0.8346 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 H24 compound treatment 14.923 15.1 2.8 14.909 15.0 2.02 4.0 4.0086018258427 0.683195872886673 3.1754 0.9028 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I01 compound treatment 0.1 0.238 0.32 0.0 0.0878 0.09 0.273 0.281601825842697 0.114807401702559 0.2988 0.8578 3554132 ACon1_001121 CCC(C)C(=O)c1c(O)cc2OC(C)(C)C(CC=C(C)C)Cc2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I02 compound treatment -0.143 -0.00531 -0.01 -0.667 -0.579 -0.56 -0.385 -0.376398174157303 -0.153455313193623 -0.4165 -0.7163 3553195 ACon1_001122 CC(=CCc1c(oc2c(CC=C(C)C)c(O)cc(O)c2c1=O)c3ccc(O)cc3O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I03 compound treatment -0.364 -0.226 -0.3 -0.24 -0.152 -0.15 -0.1 -0.0913981741573034 -0.037262495951356 -0.2812 -0.8307 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I04 compound treatment 0.429 0.567 0.76 0.111 0.199 0.19 -0.125 -0.116398174157303 -0.0474548483410286 0.5211 0.6655 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I05 mock treatment -0.125 0.0127 0.02 -0.3 -0.212 -0.21 -0.125 -0.116398174157303 -0.0474548483410286 -0.1362 -0.644 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I06 mock treatment 0.143 0.281 0.38 -0.4 -0.312 -0.3 0.0 0.00860182584269665 0.00350691360733426 0.0441 0.0916 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I07 compound treatment 0.3 0.438 0.59 -0.2 -0.112 -0.11 -0.222 -0.213398174157303 -0.0870011756129582 0.2249 0.3739 3474459 ACon1_001125 OCC1OC(Oc2cc(O)c3c(=O)cc(oc3c2)c4ccc(O)cc4)C(OC5OCC(O)(CO)C5O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I08 compound treatment 1.0 1.14 1.52 -0.455 -0.367 -0.36 -0.111 -0.102398174157303 -0.041747131002812 0.6487 0.4152 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I09 compound treatment 0.0 0.138 0.18 0.5 0.588 0.57 0.222 0.230601825842697 0.0940150028276267 0.4892 0.8078 3558998 ACon1_001127 CCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I10 compound treatment -0.333 -0.195 -0.26 -0.143 -0.0552 -0.05 -0.125 -0.116398174157303 -0.0474548483410286 -0.209 -0.772 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I11 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.1237 0.5891 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I12 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.2875 0.7844 3558629 ACon1_001130 OC[C@H]1O[C@@H](Oc2cc3occc3cc2CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I13 compound treatment -0.091 0.0467 0.06 0.455 0.543 0.53 1.8 1.8086018258427 0.534670078533928 0.6482 0.8615 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I14 compound treatment 0.0 0.138 0.18 0.103 0.191 0.18 0.0 0.00860182584269665 0.00350691360733426 0.215 0.8242 3558926 ACon1_001132 Oc1ccc(/C=C/c2ccc(O)cc2O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I15 compound treatment 1.0 1.14 1.52 0.636 0.724 0.7 0.111 0.119601825842697 0.0487609582174805 1.3108 0.7825 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I16 compound treatment 0.0 0.138 0.18 0.5 0.588 0.57 0.286 0.294601825842697 0.120107424945189 0.5042 0.8264 3558948 ACon1_001134 COc1cc(/C=C\C(=O)O)cc(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I17 compound treatment 0.0 0.138 0.18 -0.098 -0.0102 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.1026 0.5566 3557339 ACon1_001135 C[C@H]1OC(=O)c2c(O)ccc(O)c2[C@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I18 compound treatment 0.143 0.281 0.38 -0.077 0.0108 0.01 0.0 0.00860182584269665 0.00350691360733426 0.2247 0.5986 3557346 ACon1_001136 CC(C)CCCC/C=C\CCCCCCCC(=O)OCC(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I19 compound treatment -0.091 0.0467 0.06 0.5 0.588 0.57 0.2 0.208601825842697 0.0850457327247149 0.4138 0.7148 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I20 compound treatment -0.1 0.0377 0.05 -0.083 0.00483 0.0 -0.111 -0.102398174157303 -0.041747131002812 0.0077 0.1172 3558986 ACon1_001138 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I21 mock treatment -0.143 -0.00531 -0.01 0.111 0.199 0.19 -0.111 -0.102398174157303 -0.041747131002812 0.083 0.4208 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I22 mock treatment -0.556 -0.418 -0.56 0.0 0.0878 0.09 -0.375 -0.366398174157303 -0.149378372237754 -0.36 -0.6154 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I23 compound treatment -0.25 -0.112 -0.15 -0.167 -0.0792 -0.08 0.0 0.00860182584269665 0.00350691360733426 -0.1289 -0.7646 3554969 ACon1_001139 COc1cc(O)c(CC=C(C)C)cc1C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 I24 compound treatment 0.429 0.567 0.76 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.4085 0.538 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J01 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.355 -0.346398174157303 -0.141224490326016 -0.0118 -0.0702 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J02 compound treatment -0.143 -0.00531 -0.01 -0.444 -0.356 -0.34 0.0 0.00860182584269665 0.00350691360733426 -0.2012 -0.5832 3558547 ACon1_001142 COc1ccc(cc1OC)[C@@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J03 compound treatment -0.286 -0.148 -0.2 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0633 -0.2936 3554707 ACon1_001143 COC(=O)c1cc(O)cc(OC)c1Oc2c(Cl)c(C)c(Cl)c(O)c2C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J04 compound treatment 0.0 0.138 0.18 -0.286 -0.198 -0.19 0.333 0.341601825842697 0.139269047437773 0.0759 0.2528 3559048 ACon1_001144 CC(C)(O)C(O)Cc1cc2ccc(=O)oc2cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J05 mock treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.0209 0.22 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J06 mock treatment 0.286 0.424 0.57 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.3082 0.5431 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J07 compound treatment -0.375 -0.237 -0.32 -0.222 -0.134 -0.13 -0.25 -0.241398174157303 -0.0984166102893915 -0.315 -0.8832 3559004 ACon1_001145 Oc1cc(O)c(C(=O)CCCCCCCCc2ccccc2)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J08 compound treatment 0.444 0.582 0.78 0.1 0.188 0.18 0.2 0.208601825842697 0.0850457327247149 0.603 0.7509 3558537 ACon1_001146 C/C(=C\CC1C(=C)CCC2C(C)(CCCC12C)C(=O)O)/C=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J09 compound treatment -0.243 -0.105 -0.14 -0.222 -0.134 -0.13 -0.125 -0.116398174157303 -0.0474548483410286 -0.1837 -0.9307 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J10 compound treatment 0.125 0.263 0.35 -0.375 -0.287 -0.28 -0.143 -0.134398174157303 -0.0547933420615929 0.0106 0.0234 3557887 ACon1_001148 COc1cc(ccc1O)C2OCC3C(OCC23)c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J11 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.2134 0.5975 3557666 ACon1_001149 CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J12 compound treatment 1.0 1.14 1.52 0.5 0.588 0.57 3.9 3.9086018258427 0.679049885447959 1.5987 0.9083 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J13 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.211 -0.202398174157303 -0.0825165405615023 -0.0041 -0.0178 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J14 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.3 -0.291398174157303 -0.118801315068737 -0.025 -0.1024 3557343 ACon1_001152 CCC/C=C\CC(N)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J15 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2273 0.8225 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J16 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.7 0.708601825842697 0.288892780518166 0.2118 0.7031 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J17 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 -0.222 -0.213398174157303 -0.0870011756129582 0.1317 0.3623 3559133 ACon1_001155 OC1C(O)c2ccc(O)c(O)c2OC1c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J18 compound treatment 0.286 0.424 0.57 -0.07 0.0178 0.02 0.222 0.230601825842697 0.0940150028276267 0.3912 0.6812 3558873 ACon1_001156 O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J19 compound treatment -0.125 0.0127 0.02 -0.214 -0.126 -0.12 -0.222 -0.213398174157303 -0.0870011756129582 -0.111 -0.7352 3554748 ACon1_001157 COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J20 compound treatment -0.125 0.0127 0.02 0.75 0.838 0.81 0.375 0.383601825842697 0.156392199452423 0.5685 0.6879 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J21 mock treatment -0.18 -0.0423 -0.06 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 -0.0404 -0.2846 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J22 mock treatment -0.111 0.0267 0.04 -0.038 0.0498 0.05 0.0 0.00860182584269665 0.00350691360733426 0.0505 0.8398 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J23 compound treatment 0.125 0.263 0.35 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.3338 0.8019 3555129 ACon1_001159 COc1ccc(cc1)C2(O)C(O)C(=O)Nc3ccccc32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 J24 compound treatment 0.7 0.838 1.12 0.091 0.179 0.17 1.75 1.7586018258427 0.528884010387134 1.0518 0.8412 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K01 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.3266 0.8187 3554770 ACon1_001161 COc1c(O)cc2C(Oc3cc4C(O)C(C)OC(=O)c4c(O)c3OC)C(C)OC(=O)c2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K02 compound treatment 0.571 0.709 0.95 -0.143 -0.0552 -0.05 0.125 0.133601825842697 0.0544686755556971 0.5476 0.5761 3558741 ACon1_001162 C[C@@]1(CCC[C@]2(C)[C@@H](CCc3ccoc3)C(=C)CCC12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K03 compound treatment 0.143 0.281 0.38 -0.091 -0.00317 0.0 -0.143 -0.134398174157303 -0.0547933420615929 0.1832 0.4832 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K04 compound treatment -0.143 -0.00531 -0.01 0.111 0.199 0.19 -0.214 -0.205398174157303 -0.083739622848263 0.0587 0.2795 3553892 ACon1_001164 CC1[C@@H]2CC[C@@]3(C)[C@H](O)C[C@H](O)C(=C)C3[C@H]2OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K05 compound treatment 0.143 0.281 0.38 0.333 0.421 0.41 0.444 0.452601825842697 0.184523092047919 0.5584 0.9565 3558807 ACon1_001165 C[C@H]1[C@@H]2CC/C(=C/C[C@H](O)/C(=C/[C@H]2OC1=O)/C)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K06 compound treatment 0.143 0.281 0.38 0.111 0.199 0.19 -0.25 -0.241398174157303 -0.0984166102893915 0.271 0.6257 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K07 mock treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.0011 -0.04 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K08 mock treatment -0.125 0.0127 0.02 -0.222 -0.134 -0.13 -0.1 -0.0913981741573034 -0.037262495951356 -0.0867 -0.6367 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K09 compound treatment -0.25 -0.112 -0.15 -0.3 -0.212 -0.21 0.143 0.151601825842697 0.0618071692762614 -0.1696 -0.6477 3558702 ACon1_001167 CC(=CCC/C(=C/CC/C(=C/CC\C(=C\COC(=O)C)\COC(=O)C)/C)/C(=O)O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K10 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.143 -0.134398174157303 -0.0547933420615929 -4.0E-4 -0.0016 3558881 ACon1_001168 COc1cc(ccc1O)[C@H]2Oc3c(cc(CCCO)cc3O)[C@@H]2CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K11 compound treatment -0.444 -0.306 -0.41 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.1853 -0.443 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K12 compound treatment 4.5 4.64 2.37 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 1.2782 0.5387 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K13 compound treatment -0.143 -0.00531 -0.01 -0.25 -0.162 -0.16 0.25 0.258601825842697 0.10543043750406 -0.0339 -0.179 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K14 compound treatment 0.143 0.281 0.38 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 0.128 0.3147 3558928 ACon1_001172 CC(C)C1C(OC(=O)/C=C/c2ccccc2)C3OC1CC(C)(O)C(O)CCC3(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K15 mock treatment -0.143 -0.00531 -0.01 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.015 -0.6316 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K16 mock treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.333 -0.324398174157303 -0.132255220223104 0.1894 0.4655 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K17 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.2416 0.6244 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K18 compound treatment -0.125 0.0127 0.02 -0.182 -0.0942 -0.09 -0.068 -0.0593981741573034 -0.0242162848925752 -0.0568 -0.5929 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K19 compound treatment 0.444 0.582 0.78 -0.375 -0.287 -0.28 0.7 0.708601825842697 0.288892780518166 0.4552 0.5203 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K20 compound treatment 0.0 0.138 0.18 0.2 0.288 0.28 0.2 0.208601825842697 0.0850457327247149 0.3163 0.9177 3558988 ACon1_001176 CCCCCC(O)CC(O)CCc1ccc(O)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K21 compound treatment 0.1 0.238 0.32 -0.091 -0.00317 0.0 0.2 0.208601825842697 0.0850457327247149 0.2308 0.7016 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K22 compound treatment 0.333 0.471 0.63 2.083 2.17 1.39 1.0 1.0086018258427 0.411201009194237 1.4036 0.8879 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K23 mock treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 0.0176 0.0729 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 K24 mock treatment -0.333 -0.195 -0.26 -0.125 -0.0372 -0.04 -0.2 -0.191398174157303 -0.0780319055100464 -0.2166 -0.7879 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L01 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.1 -0.0913981741573034 -0.037262495951356 0.0718 0.3796 3554154 ACon1_001179 CCC(C)c1cnc(Cc2ccccc2)c(=O)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L02 compound treatment 0.429 0.567 0.76 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.4186 0.552 3557616 ACon1_001180 COc1cc(cc(OC)c1O)C2C(COC3OCC(O)C(O)C3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L03 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.375 -0.366398174157303 -0.149378372237754 -0.0273 -0.1583 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L04 compound treatment 0.0 0.138 0.18 -0.636 -0.548 -0.53 55.8 55.8086018258427 0.93810219176135 0.3414 0.3123 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L05 compound treatment 0.125 0.263 0.35 -0.222 -0.134 -0.13 -0.222 -0.213398174157303 -0.0870011756129582 0.0775 0.2016 3557828 ACon1_001183 Oc1ccc(CCCCC(=O)CCc2ccc(O)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L06 compound treatment 0.111 0.249 0.33 -0.273 -0.185 -0.18 -0.091 -0.0823981741573033 -0.0335932490910739 0.069 0.182 2095398 ACon1_001184 CC(=CCCC1(C)Oc2ccc3c4cc(C)c(O)cc4[nH]c3c2C=C1)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L07 mock treatment -0.375 -0.237 -0.32 -0.4 -0.312 -0.3 0.0 0.00860182584269665 0.00350691360733426 -0.3556 -0.8116 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L08 mock treatment -0.143 -0.00531 -0.01 -0.2 -0.112 -0.11 -0.125 -0.116398174157303 -0.0474548483410286 -0.0942 -0.7934 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L09 compound treatment -0.4 -0.262 -0.35 2.182 2.27 1.41 -0.1 -0.0913981741573034 -0.037262495951356 0.5908 0.4062 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L10 compound treatment 0.333 0.471 0.63 0.333 0.421 0.41 0.0 0.00860182584269665 0.00350691360733426 0.6006 0.8011 3558649 ACon1_001186 CC1=CCC2C(C)(C)CCC[C@]2(C)[C@]31CC[C@](C)(CC(=O)O)O3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L11 compound treatment 0.1 0.238 0.32 -0.182 -0.0942 -0.09 -0.286 -0.277398174157303 -0.11309359773052 0.0655 0.1875 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L12 compound treatment 1.857 1.99 1.9 0.0 0.0878 0.09 0.625 0.633601825842697 0.258315723349149 1.2933 0.675 3558613 ACon1_001188 OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L13 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.064 -0.0553981741573034 -0.0225855085102275 0.0724 0.3835 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L14 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2273 0.8225 3558993 ACon1_001190 CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L15 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.375 -0.366398174157303 -0.149378372237754 -0.0273 -0.1583 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L16 mock treatment 0.25 0.388 0.52 -0.4 -0.312 -0.3 -0.222 -0.213398174157303 -0.0870011756129582 0.0745 0.1228 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L17 compound treatment 1.75 1.89 1.86 0.3 0.388 0.38 0.5 0.508601825842697 0.207353961400786 1.4112 0.7388 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L18 compound treatment 0.2 0.338 0.45 -0.182 -0.0942 -0.09 0.222 0.230601825842697 0.0940150028276267 0.2623 0.558 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L19 compound treatment -0.111 0.0267 0.04 -0.182 -0.0942 -0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.0823 -0.6281 3559639 ACon1_001193 CC(=O)/C=C(\O)/C=C/c1ccc(O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L20 compound treatment 0.333 0.471 0.63 0.111 0.199 0.19 -0.25 -0.241398174157303 -0.0984166102893915 0.4176 0.6277 3554658 ACon1_001194 COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)c(O)c3)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L21 compound treatment -0.273 -0.135 -0.18 -0.107 -0.0192 -0.02 -0.273 -0.264398174157303 -0.10779357448789 -0.1774 -0.8392 3557983 ACon1_001195 CC1CCC2C1C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L22 compound treatment 1.889 2.03 1.91 2.429 2.52 1.46 0.0 0.00860182584269665 0.00350691360733426 1.9444 0.8101 3554257 ACon1_001196 CCCCC[C@@H]1OC2=C([C@H](O)[C@]1(C)O)C(=O)N(OC)C2=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L23 mock treatment -0.364 -0.226 -0.3 -0.364 -0.276 -0.27 -0.462 -0.453398174157303 -0.184847758553815 -0.4358 -0.9813 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 L24 mock treatment 1.5 1.64 1.77 -0.25 -0.162 -0.16 -0.25 -0.241398174157303 -0.0984166102893915 0.8735 0.4913 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M01 compound treatment -0.231 -0.0933 -0.12 -0.031 0.0568 0.06 0.022 0.0306018258426966 0.0124761837102461 -0.033 -0.2413 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M02 compound treatment 0.143 0.281 0.38 -0.522 -0.434 -0.42 0.022 0.0306018258426966 0.0124761837102461 -0.0189 -0.0335 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M03 compound treatment -0.125 0.0127 0.02 -0.333 -0.245 -0.24 -0.125 -0.116398174157303 -0.0474548483410286 -0.1547 -0.6373 3557303 ACon1_001199 COc1cc(O)cc2CC(C)OC(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M04 compound treatment -0.058 0.0797 0.11 0.9 0.988 0.96 0.125 0.133601825842697 0.0544686755556971 0.6452 0.6693 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M05 compound treatment 0.125 0.263 0.35 -0.222 -0.134 -0.13 0.125 0.133601825842697 0.0544686755556971 0.1592 0.4207 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M06 compound treatment 0.0 0.138 0.18 -0.056 0.0318 0.03 0.25 0.258601825842697 0.10543043750406 0.1849 0.8628 3558829 ACon1_001202 CC1CCCC2=CC(OC2=O)C(C)(C)CCC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M07 compound treatment 0.111 0.249 0.33 -0.111 -0.0232 -0.02 -0.222 -0.213398174157303 -0.0870011756129582 0.1288 0.3739 3558899 ACon1_001203 CC(C)C(=O)OCC1(CO1)c2ccc(C)cc2OC(=O)C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M08 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.2 -0.191398174157303 -0.0780319055100464 -0.0138 -0.0578 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M09 mock treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.2089 0.5261 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M10 mock treatment -0.125 0.0127 0.02 -0.143 -0.0552 -0.05 -0.081 -0.0723981741573033 -0.0295163081352049 -0.0381 -0.6013 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M11 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.0807 0.7657 3558753 ACon1_001205 CC(=CCc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)c4ccc(O)cc4O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M12 compound treatment 0.286 0.424 0.57 0.143 0.231 0.22 0.429 0.437601825842697 0.178407680614116 0.559 0.8811 3558895 ACon1_001206 C[C@H]1O[C@@H](OC(C)(C)C2CCC(=CC2)C)[C@H](O)[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M13 mock treatment 0.267 0.405 0.54 0.372 0.46 0.45 -0.088 -0.0793981741573033 -0.0323701668043132 0.5507 0.7852 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M14 mock treatment -0.143 -0.00531 -0.01 -0.364 -0.276 -0.27 -0.107 -0.0983981741573033 -0.0401163546204644 -0.1816 -0.6715 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M15 compound treatment -0.143 -0.00531 -0.01 -0.273 -0.185 -0.18 0.5 0.508601825842697 0.207353961400786 0.0121 0.0441 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M16 compound treatment 0.143 0.281 0.38 1.0 1.09 1.05 -0.222 -0.213398174157303 -0.0870011756129582 0.7745 0.6906 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M17 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 1.444 1.4526018258427 0.488843186618598 0.6305 0.8788 3558897 ACon1_001209 CC(C)C(=O)OCC(O)(COC(=O)C(C)C)c1ccc(C)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M18 compound treatment -0.182 -0.0443 -0.06 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 -0.0949 -0.7666 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M19 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 3553659 ACon1_001211 CC(C)CCCC/C=C\CCCCCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M20 compound treatment 0.429 0.567 0.76 -0.111 -0.0232 -0.02 0.111 0.119601825842697 0.0487609582174805 0.4526 0.5959 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M21 compound treatment 0.143 0.281 0.38 0.222 0.31 0.3 0.111 0.119601825842697 0.0487609582174805 0.418 0.8656 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M22 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.128 -0.119398174157303 -0.0486779306277893 0.1273 0.6103 3559009 ACon1_001214 CCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M23 compound treatment 0.143 0.281 0.38 -0.2 -0.112 -0.11 0.056 0.0646018258426967 0.0263377829602008 0.1691 0.432 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 M24 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.9628 0.6316 3558423 ACon1_001216 C[C@]1(CCC[C@@]2(C)C3CCC4CC3(CC4=C)CCC12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N01 compound treatment -0.077 0.0607 0.08 -0.111 -0.0232 -0.02 -0.214 -0.205398174157303 -0.083739622848263 -0.0145 -0.1218 1000005 ACon1_001217 CCCCCC(O)/C=C/C=C\CCCCCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N02 compound treatment 0.0 0.138 0.18 0.2 0.288 0.28 7.571 7.5796018258427 0.774270521685811 0.7142 0.847 2119184 ACon1_001218 CC(=CCC/C(=C/Cc1cc2ccc(=O)oc2cc1O)/C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N03 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 3553469 ACon1_001219 CC(C)(O)C1=CC23CC[C@H]4[C@@](C)(CCC[C@]4(C)C3C[C@@H]1OO2)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N04 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 3614731 ACon1_001220 CC1=C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N05 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.2194 0.8238 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N06 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.2972 0.7648 3559649 ACon1_001222 Oc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N07 compound treatment 0.143 0.281 0.38 0.111 0.199 0.19 0.111 0.119601825842697 0.0487609582174805 0.3559 0.8384 3553701 ACon1_001223 CC(CCC=C(C)C)C1CC(O)C(C)(O)C=C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N08 compound treatment 0.286 0.424 0.57 -0.111 -0.0232 -0.02 0.625 0.633601825842697 0.258315723349149 0.4632 0.7436 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N09 mock treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.3798 0.7192 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N10 mock treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 0.143 0.151601825842697 0.0618071692762614 0.0325 0.479 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N11 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 0.286 0.294601825842697 0.120107424945189 0.1688 0.767 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N12 compound treatment 0.429 0.567 0.76 0.0 0.0878 0.09 3.75 3.7586018258427 0.672546812277297 0.8748 0.8605 1077975 ACon1_001226 COc1cc(CCC(=O)O)cc(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N13 mock treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 -0.429 -0.420398174157303 -0.171393853399447 -0.1297 -0.3752 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N14 mock treatment -0.143 -0.00531 -0.01 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.0771 -0.5922 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N15 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.1979 0.5249 2060475 ACon1_001227 COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N16 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.1015 0.5502 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N17 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.9292 0.61 3559125 ACon1_001229 COc1ccc(cc1OC)C2OCC3[C@@H](OCC23)c4ccc(OC)c(OC)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N18 compound treatment 0.25 0.388 0.52 1.111 1.2 1.1 0.375 0.383601825842697 0.156392199452423 1.0259 0.8354 3559207 ACon1_001230 CC1(C)C(O)CCC2(C)C3CCC4CC3(CCC12)C=C4CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N19 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 -0.0094 -0.0526 3559663 ACon1_001231 CC(=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N20 compound treatment -0.143 -0.00531 -0.01 0.125 0.213 0.21 -0.09 -0.0813981741573033 -0.033185554995487 0.0957 0.4583 3559567 ACon1_001232 COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CCc3ccoc3)C(=CC[C@@H]12)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N21 compound treatment 0.323 0.461 0.62 -0.125 -0.0372 -0.04 0.5 0.508601825842697 0.207353961400786 0.4545 0.6984 3558313 ACon1_001233 COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N22 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2273 0.8225 3554671 ACon1_001234 COC(=O)C1=C2C(Oc3cc(CO)cc(O)c3C2=O)C(O)C=C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N23 compound treatment 0.429 0.567 0.76 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.5473 0.7112 3558632 ACon1_001235 C/C=C(\C)/C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 N24 compound treatment 2.0 2.14 1.94 1.167 1.25 1.13 3.286 3.2946018258427 0.649937019914007 2.1451 0.9186 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O01 compound treatment -0.1 0.0377 0.05 -0.25 -0.162 -0.16 0.286 0.294601825842697 0.120107424945189 0.0078 0.0381 3559908 ACon1_001237 CC1(CO)Oc2cc(O)c3c(=O)c(coc3c2C=C1)c4ccc(O)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O02 compound treatment 1.167 1.3 1.61 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.9835 0.6082 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O03 compound treatment 0.889 1.03 1.37 -0.1 -0.0122 -0.01 0.125 0.133601825842697 0.0544686755556971 0.817 0.5948 3553208 ACon1_001239 CC(=O)c1cc(C)c(O)c(COC2OC(CO)C(O)C(O)C2O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O04 compound treatment 0.25 0.388 0.52 0.2 0.288 0.28 0.7 0.708601825842697 0.288892780518166 0.6269 0.9563 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O05 compound treatment -0.375 -0.237 -0.32 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 -0.1059 -0.3189 3558838 ACon1_001241 COc1cc(CCC(O)CC(=O)CCc2ccccc2)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O06 compound treatment -0.143 -0.00531 -0.01 -0.444 -0.356 -0.34 0.0 0.00860182584269665 0.00350691360733426 -0.2012 -0.5832 3558830 ACon1_001242 CC(=O)OC1/C=C(/CCC=C(C)C(=O)C=CC1(C)C)\C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O07 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.1835 0.88 3554193 ACon1_001243 CCC[C@H]1C[C@H]2OC(=O)c3c(O)c(OC)c(OC)cc3[C@H]2O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O08 compound treatment 0.333 0.471 0.63 -0.1 -0.0122 -0.01 0.25 0.258601825842697 0.10543043750406 0.4173 0.6541 3558870 ACon1_001244 CC(=O)CCCCCCCc1cc(=O)c2ccccc2[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O09 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 0.25 0.258601825842697 0.10543043750406 0.0301 0.0945 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O10 compound treatment 1.444 1.58 1.75 4.25 4.34 1.68 0.0 0.00860182584269665 0.00350691360733426 1.9775 0.8172 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O11 mock treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.143 -0.134398174157303 -0.0547933420615929 -0.016 -0.0646 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O12 mock treatment -0.222 -0.0843 -0.11 -0.444 -0.356 -0.34 -0.273 -0.264398174157303 -0.10779357448789 -0.3264 -0.8624 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O13 compound treatment 0.25 0.388 0.52 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 0.2486 0.4724 3558794 ACon1_001247 CCCCCCCCCCCC(O)CC(=O)OCC(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O14 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 3555946 ACon1_001248 OC1CCC(O)(C(=O)O)C1(O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O15 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 -0.222 -0.213398174157303 -0.0870011756129582 0.1456 0.3764 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O16 compound treatment 0.625 0.763 1.02 0.0 0.0878 0.09 0.2 0.208601825842697 0.0850457327247149 0.6868 0.669 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O17 compound treatment 0.167 0.305 0.41 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.3385 0.7936 3558900 ACon1_001251 CCC(C)C(=O)OCC1(CO1)c2ccc(C)cc2OC(=O)C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O18 compound treatment -0.125 0.0127 0.02 -0.4 -0.312 -0.3 -0.182 -0.173398174157303 -0.0706934117894821 -0.2055 -0.6611 3557674 ACon1_001252 OC1COC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O19 compound treatment 0.333 0.471 0.63 -0.1 -0.0122 -0.01 0.111 0.119601825842697 0.0487609582174805 0.3846 0.6093 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O20 compound treatment -0.1 0.0377 0.05 -0.091 -0.00317 0.0 0.2 0.208601825842697 0.0850457327247149 0.0764 0.7727 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O21 compound treatment 0.273 0.411 0.55 -0.4 -0.312 -0.3 -0.111 -0.102398174157303 -0.041747131002812 0.1183 0.1884 3555821 ACon1_001255 OC(=O)C(CCCCCCOC(=O)C(=O)OCCCCCCC(C(=O)O)C(=C)C(=O)O)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O22 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3781 0.6602 3559011 ACon1_001256 CCCCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O23 compound treatment 3.625 3.76 2.26 -0.25 -0.162 -0.16 1.0 1.0086018258427 0.411201009194237 1.454 0.6304 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 O24 compound treatment -0.462 -0.324 -0.43 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.3233 -0.7143 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P01 compound treatment -0.25 -0.112 -0.15 -0.125 -0.0372 -0.04 -0.273 -0.264398174157303 -0.10779357448789 -0.1697 -0.9012 1104287 ACon1_001259 CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P02 compound treatment 0.125 0.263 0.35 0.125 0.213 0.21 0.222 0.230601825842697 0.0940150028276267 0.376 0.8998 3559023 ACon1_001260 CC(=C)C(=O)OC1CC(CO)CCC/C(=C/C2OC(=O)C(=C)C21)/CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P03 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.2162 0.9462 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P04 compound treatment -0.111 0.0267 0.04 0.111 0.199 0.19 6.444 6.4526018258427 0.753647667839777 0.5669 0.728 3554885 ACon1_001262 COc1cc(ccc1O)C2Oc3c(C2CO)c(ccc3O)[C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P05 compound treatment 1.0 1.14 1.52 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.9814 0.6431 1034727 ACon1_001263 COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P06 compound treatment 0.889 1.03 1.37 -0.182 -0.0942 -0.09 0.125 0.133601825842697 0.0544686755556971 0.7712 0.5602 3559423 ACon1_001264 OCC(Cc1ccc2OCOc2c1)C(CO)Cc3ccc4OCOc4c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P07 compound treatment 0.0 0.138 0.18 0.182 0.27 0.26 -0.024 -0.0153981741573034 -0.00627774468675141 0.2535 0.793 1096015 ACon1_001265 CC12CC(O)CC(C)(C)C2=CC(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P08 compound treatment -0.143 -0.00531 -0.01 -0.222 -0.134 -0.13 -0.25 -0.241398174157303 -0.0984166102893915 -0.1359 -0.8332 1115322 ACon1_001266 COc1ccn(C)c(=O)c1C#N 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P09 compound treatment -0.364 -0.226 -0.3 -0.273 -0.185 -0.18 -0.182 -0.173398174157303 -0.0706934117894821 -0.319 -0.8893 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P10 compound treatment 0.182 0.32 0.43 2.273 2.36 1.43 -0.182 -0.173398174157303 -0.0706934117894821 1.0309 0.6904 288 ACon1_001268 C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P11 mock treatment -0.333 -0.195 -0.26 -0.765 -0.677 -0.66 -0.538 -0.529398174157303 -0.21583250981842 -0.6539 -0.886 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P12 mock treatment -0.111 0.0267 0.04 -0.222 -0.134 -0.13 1.5 1.5086018258427 0.496834224667043 0.2324 0.4515 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P13 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.273 0.281601825842697 0.114807401702559 0.2217 0.9513 3558980 ACon1_001269 C/C(=C\C(=O)O)/CCC1C(=C)CCC2C(C)(CO)CCCC12C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P14 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.0374 0.396 3558996 ACon1_001270 CCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P15 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2273 0.8225 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P16 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 1.222 1.2306018258427 0.453575794930475 0.2243 0.4622 3559197 ACon1_001272 CO/C(=C\1/OC(=O)C=C1OC)/[C@@H]2O[C@H]2c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P17 compound treatment 1.375 1.51 1.72 0.7 0.788 0.76 0.9 0.908601825842697 0.370431599635547 1.6447 0.8595 3559114 ACon1_001273 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P18 compound treatment -0.1 0.0377 0.05 -0.429 -0.341 -0.33 -0.125 -0.116398174157303 -0.0474548483410286 -0.189 -0.5601 1025510 ACon1_001274 COc1ccc(cc1OC)C2OCC3(O)C(OCC23)c4ccc(OC)c(OC)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P19 compound treatment 0.0 0.138 0.18 0.167 0.255 0.25 0.0 0.00860182584269665 0.00350691360733426 0.2508 0.8145 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P20 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.0985 0.4372 3552212 ACon1_001276 C[C@@H]([C@@H]1CC[C@@](C)(O1)C=C)C(=O)CC=C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P21 compound treatment 1.364 1.5 1.71 1.0 1.09 1.05 0.182 0.190601825842697 0.0777072390041506 1.6405 0.8161 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P22 compound treatment 1.25 1.39 1.66 0.333 0.421 0.41 0.385 0.393601825842697 0.160469140408292 1.2846 0.7495 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P23 compound treatment -0.5 -0.362 -0.48 -0.133 -0.0452 -0.04 -0.571 -0.562398174157303 -0.229286414972787 -0.4373 -0.8133 3557752 ACon1_001279 OCC1OC(Oc2cc(O)c3C(=O)C(O)C(Oc3c2)c4ccc(O)cc4)C(O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2293 P24 compound treatment 4.429 4.57 2.36 4.636 4.72 1.71 0.125 0.133601825842697 0.0544686755556971 2.3794 0.8168 1102176 ACon1_001280 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A01 compound treatment -0.056 0.0817 0.11 -0.4 -0.312 -0.3 3.34 3.3486018258427 0.652785535908225 0.2654 0.3648 3555976 ACon1_001281 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A02 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 0.706 0.714601825842697 0.291338945091688 0.4633 0.9751 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A03 compound treatment 0.0 0.138 0.18 -0.182 -0.0942 -0.09 0.111 0.119601825842697 0.0487609582174805 0.0818 0.3873 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A04 compound treatment 0.286 0.424 0.57 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.448 0.7433 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A05 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.0903 0.8822 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A06 compound treatment 0.125 0.263 0.35 -0.333 -0.245 -0.24 -0.125 -0.116398174157303 -0.0474548483410286 0.0383 0.0898 3559109 ACon1_001286 COc1c(O)c(O)cc2ccc3cccc(O)c3c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A07 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 -0.0288 -0.0958 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A08 compound treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 -0.333 -0.324398174157303 -0.132255220223104 -0.0795 -0.5881 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A09 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 0.25 0.258601825842697 0.10543043750406 0.2783 0.9715 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A10 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2273 0.8225 3559247 ACon1_001290 COc1c(C)c(O)c(C)c(O)c1C(=O)CCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A11 compound treatment -0.065 0.0727 0.1 -0.143 -0.0552 -0.05 0.857 0.865601825842697 0.35290075352531 0.229 0.6191 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A12 compound treatment 0.571 0.709 0.95 -0.038 0.0498 0.05 0.286 0.294601825842697 0.120107424945189 0.6442 0.6737 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A13 mock treatment -0.263 -0.125 -0.17 -0.765 -0.677 -0.66 -0.406 -0.397398174157303 -0.162016889200948 -0.5688 -0.8174 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A14 mock treatment -0.286 -0.148 -0.2 -0.2 -0.112 -0.11 -0.111 -0.102398174157303 -0.041747131002812 -0.2013 -0.8756 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A15 compound treatment 0.143 0.281 0.38 -0.25 -0.162 -0.16 0.111 0.119601825842697 0.0487609582174805 0.1541 0.3762 2097145 ACon1_001293 COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)C(CC(C)C)OC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A16 compound treatment 0.375 0.513 0.69 0.2 0.288 0.28 0.286 0.294601825842697 0.120107424945189 0.6259 0.8351 3559137 ACon1_001294 O=C(CCc1ccccc1)/C=C/CCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A17 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 0.0333 0.1477 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A18 compound treatment 0.25 0.388 0.52 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.2385 0.4505 3559173 ACon1_001296 COc1cc(OC)c(cc1OC)C(O)C(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A19 compound treatment 0.375 0.513 0.69 -0.444 -0.356 -0.34 0.25 0.258601825842697 0.10543043750406 0.2574 0.3324 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A20 compound treatment -0.125 0.0127 0.02 -0.333 -0.245 -0.24 -0.222 -0.213398174157303 -0.0870011756129582 -0.1775 -0.7005 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A21 compound treatment -0.333 -0.195 -0.26 165.786 166.0 2.36 -0.333 -0.324398174157303 -0.132255220223104 1.1352 0.4774 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A22 compound treatment -0.167 -0.0293 -0.04 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 -9.0E-4 -0.0087 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A23 compound treatment -0.143 -0.00531 -0.01 -0.143 -0.0552 -0.05 0.143 0.151601825842697 0.0618071692762614 7.0E-4 0.0091 2089505 ACon1_001301 Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 A24 compound treatment 0.0 0.138 0.18 2.143 2.23 1.4 -0.143 -0.134398174157303 -0.0547933420615929 0.8848 0.6247 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B01 compound treatment -0.111 0.0267 0.04 0.071 0.159 0.15 -0.154 -0.145398174157303 -0.0592779771130488 0.0752 0.4457 3553926 ACon1_001303 CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B02 compound treatment 0.625 0.763 1.02 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 0.5516 0.5404 3614774 ACon1_001304 CCCC(O)c1c(O)cccc1C(=O)CC(O)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B03 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 -0.25 -0.241398174157303 -0.0984166102893915 -0.0678 -0.6387 3553162 ACon1_001305 C[C@H]1OC(=O)c2c(O)c(C(=O)O)c(O)c(C)c2[C@@H]1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B04 compound treatment -0.143 -0.00531 -0.01 -0.073 0.0148 0.01 -0.333 -0.324398174157303 -0.132255220223104 -0.0722 -0.5417 3614776 ACon1_001306 COc1ccc(/C=C/c2cc(OC)cc3OC(C)(C)CCc23)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B05 compound treatment 0.0 0.138 0.18 0.824 0.912 0.88 -0.333 -0.324398174157303 -0.132255220223104 0.5397 0.592 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B06 compound treatment 0.143 0.281 0.38 0.125 0.213 0.21 0.375 0.383601825842697 0.156392199452423 0.4259 0.9345 1032451 ACon1_001308 CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B07 compound treatment 0.0 0.138 0.18 0.818 0.906 0.88 -0.222 -0.213398174157303 -0.0870011756129582 0.5624 0.6246 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B08 compound treatment 0.429 0.567 0.76 0.083 0.171 0.17 0.895 0.903601825842697 0.368393129157613 0.7455 0.8685 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B09 compound treatment -0.038 0.0997 0.13 0.1 0.188 0.18 0.111 0.119601825842697 0.0487609582174805 0.2101 0.9108 3614791 ACon1_001311 CCC(C)CCC(O)C1=C(C)C(O)OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B10 compound treatment 1.0 1.14 1.52 0.125 0.213 0.21 -0.143 -0.134398174157303 -0.0547933420615929 0.9654 0.6286 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B11 compound treatment 1.111 1.25 1.58 0.625 0.713 0.69 0.286 0.294601825842697 0.120107424945189 1.3829 0.798 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B12 compound treatment 3.714 3.85 2.28 2.0 2.09 1.37 3.429 3.4376018258427 0.657346948884484 2.4862 0.908 3614796 ACon1_001314 COc1c(C)c(OC/C=C(\C)/C(=O)OCC(O)C(O)C(O)C(O)CO)cc(CO)c1CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B13 mock treatment -0.25 -0.112 -0.15 -0.125 -0.0372 -0.04 -0.333 -0.324398174157303 -0.132255220223104 -0.1838 -0.9042 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B14 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.0985 0.4372 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B15 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.3014 0.7735 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B16 compound treatment -0.143 -0.00531 -0.01 -0.222 -0.134 -0.13 -0.111 -0.102398174157303 -0.041747131002812 -0.1032 -0.7553 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B17 compound treatment -0.286 -0.148 -0.2 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 -0.1192 -0.6003 3614807 ACon1_001317 COc1cc(c(OC)c2oc3cc(O)c(O)cc3c12)c4ccc(O)c(O)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B18 compound treatment 0.125 0.263 0.35 0.4 0.488 0.47 0.5 0.508601825842697 0.207353961400786 0.5952 0.9537 3614809 ACon1_001318 COc1ccc2nccc(C(O)C3CC4CC[N+]3([O-])CC4C=C)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B19 compound treatment 0.333 0.471 0.63 1.333 1.42 1.19 -0.333 -0.324398174157303 -0.132255220223104 0.9723 0.7202 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B20 compound treatment 0.25 0.388 0.52 -0.333 -0.245 -0.24 1.0 1.0086018258427 0.411201009194237 0.3996 0.5685 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B21 compound treatment -0.132 0.00569 0.01 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0555 0.6496 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B22 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0717 0.7771 1099690 ACon1_001322 COC(=O)C12CC3CC(C(C)O)C2N(C3)CCc4c1[nH]c5ccc(OC)cc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B23 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.444 -0.435398174157303 -0.177509264833251 0.1494 0.371 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 B24 compound treatment 1.286 1.42 1.67 0.714 0.802 0.78 1.857 1.8656018258427 0.541042896575878 1.7274 0.8981 3614822 ACon1_001324 COc1cc2CCN(C)C3(Cc4ccc5OCOc5c4C3O)c2cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C01 compound treatment -0.111 0.0267 0.04 0.091 0.179 0.17 -0.222 -0.213398174157303 -0.0870011756129582 0.0703 0.357 3180147 ACon1_001325 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C02 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.0066 0.1001 3558915 ACon1_001326 Oc1ccc(cc1)C2Oc3cc(O)cc(O)c3C(=O)C2C4C(Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C03 compound treatment 0.0 0.138 0.18 -0.128 -0.0402 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.0564 0.2908 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C04 compound treatment -0.1 0.0377 0.05 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 -0.008 -0.1152 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C05 compound treatment 0.0 0.138 0.18 0.167 0.255 0.25 -0.1 -0.0913981741573034 -0.037262495951356 0.2272 0.7328 3554661 ACon1_001329 COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C06 compound treatment -0.375 -0.237 -0.32 -0.1 -0.0122 -0.01 -0.125 -0.116398174157303 -0.0474548483410286 -0.2174 -0.6772 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C07 compound treatment -0.111 0.0267 0.04 0.333 0.421 0.41 0.2 0.208601825842697 0.0850457327247149 0.305 0.7299 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C08 compound treatment -0.111 0.0267 0.04 -0.2 -0.112 -0.11 -0.2 -0.191398174157303 -0.0780319055100464 -0.0872 -0.6297 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C09 compound treatment 1.111 1.25 1.58 0.25 0.338 0.33 0.375 0.383601825842697 0.156392199452423 1.1942 0.7345 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C10 compound treatment 0.714 0.852 1.14 0.08 0.168 0.16 0.0 0.00860182584269665 0.00350691360733426 0.7532 0.6549 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C11 mock treatment -0.333 -0.195 -0.26 -0.111 -0.0232 -0.02 -0.2 -0.191398174157303 -0.0780319055100464 -0.2087 -0.7634 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C12 mock treatment -0.833 -0.695 -0.93 -0.25 -0.162 -0.16 -0.273 -0.264398174157303 -0.10779357448789 -0.6895 -0.7267 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C13 compound treatment 0.1 0.238 0.32 0.556 0.644 0.62 0.333 0.341601825842697 0.139269047437773 0.6238 0.8743 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C14 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.2162 0.9462 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C15 mock treatment -0.286 -0.148 -0.2 0.333 0.421 0.41 -0.25 -0.241398174157303 -0.0984166102893915 0.064 0.138 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C16 mock treatment 0.125 0.263 0.35 0.444 0.532 0.51 0.0 0.00860182584269665 0.00350691360733426 0.5021 0.8055 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C17 compound treatment 0.0 0.138 0.18 0.286 0.374 0.36 0.167 0.175601825842697 0.0715918275703471 0.3566 0.8648 3555977 ACon1_001337 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C18 compound treatment -0.1 0.0377 0.05 0.3 0.388 0.38 0.0 0.00860182584269665 0.00350691360733426 0.2479 0.6543 3559187 ACon1_001338 CC(C)C[C@@](O)(CC(=O)O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C19 compound treatment -0.333 -0.195 -0.26 -0.545 -0.457 -0.44 -0.2 -0.191398174157303 -0.0780319055100464 -0.4514 -0.8683 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C20 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 0.1065 0.5785 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C21 compound treatment 0.364 0.502 0.67 -0.286 -0.198 -0.19 -0.111 -0.102398174157303 -0.041747131002812 0.2523 0.3611 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C22 compound treatment 2.556 2.69 2.08 8.0 8.09 1.87 1.7 1.7086018258427 0.522904722455046 2.5844 0.9075 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C23 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.1685 0.4434 3554240 ACon1_001343 CCCCC/C=C\C/C=C\C(O)CCCCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 C24 compound treatment -0.25 -0.112 -0.15 -0.2 -0.112 -0.11 0.5 0.508601825842697 0.207353961400786 -0.0297 -0.1067 3555026 ACon1_001344 COc1cc2[C@@H]3CCN4CC=C[C@]56CC[C@H]3[C@]64N(C(=O)C5)c2cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D01 compound treatment -0.091 0.0467 0.06 -0.222 -0.134 -0.13 -0.231 -0.222398174157303 -0.0906704224732404 -0.0913 -0.5363 3553596 ACon1_001345 CC(C)C1NC(=O)/C(=C/c2c[nH]cn2)/NC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D02 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.778 0.786601825842697 0.320692919973945 0.437 0.9046 3614835 ACon1_001346 OCc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D03 compound treatment -0.125 0.0127 0.02 -0.143 -0.0552 -0.05 -0.125 -0.116398174157303 -0.0474548483410286 -0.0484 -0.6597 3559559 ACon1_001347 C[C@@H]1C2[C@@H](CC(C)C(=O)C/C=C(\C)/C[C@@H]2O)OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D04 compound treatment 0.778 0.916 1.22 1.875 1.96 1.34 1.273 1.2816018258427 0.462233574402887 1.7495 0.9327 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D05 compound treatment 0.25 0.388 0.52 -0.2 -0.112 -0.11 1.444 1.4526018258427 0.488843186618598 0.5187 0.7198 3614840 ACon1_001349 OCc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D06 compound treatment 0.636 0.774 1.03 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.6012 0.5777 3614842 ACon1_001350 COc1cc(OC)c(CC=C(C)C)c(/C=C/c2ccc(OC)c(OC)c2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D07 compound treatment 1.0 1.14 1.52 0.545 0.633 0.61 1.333 1.3416018258427 0.471975266675781 1.5043 0.8817 1054271 ACon1_001351 COc1ccc(cc1O)c2cc(=O)c3c(O)c(OC)c(OC)cc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D08 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.6 0.608601825842697 0.248123370959476 0.1883 0.7175 3614846 ACon1_001352 CC/C=C/c1ccc(C)cc1\C=C\CCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D09 compound treatment -0.091 0.0467 0.06 -0.5 -0.412 -0.4 -0.091 -0.0823981741573033 -0.0335932490910739 -0.2138 -0.5274 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D10 compound treatment -0.154 -0.0163 -0.02 -0.2 -0.112 -0.11 0.2 0.208601825842697 0.0850457327247149 -0.0262 -0.1875 3614853 ACon1_001354 CCC(O)C(O)/C=C\C/C=C\CCCCCCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D11 mock treatment -0.611 -0.473 -0.63 -0.75 -0.662 -0.64 -0.583 -0.574398174157303 -0.23417874411983 -0.8707 -0.9355 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D12 mock treatment -0.3 -0.162 -0.22 -0.267 -0.179 -0.17 -0.125 -0.116398174157303 -0.0474548483410286 -0.2528 -0.8971 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D13 compound treatment 0.111 0.249 0.33 -0.111 -0.0232 -0.02 -0.3 -0.291398174157303 -0.118801315068737 0.1104 0.3121 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D14 compound treatment -0.222 -0.0843 -0.11 1.0 1.09 1.05 2.5 2.5086018258427 0.599843532031696 0.8894 0.7306 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D15 mock treatment -0.143 -0.00531 -0.01 -0.286 -0.198 -0.19 0.0 0.00860182584269665 0.00350691360733426 -0.1129 -0.5877 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D16 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 0.0614 0.3195 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D17 compound treatment 1.333 1.47 1.7 0.3 0.388 0.38 0.909 0.917601825842697 0.374100846495829 1.4122 0.7946 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D18 compound treatment 0.083 0.221 0.3 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.1692 0.5302 1099692 ACon1_001358 CCC1C2N3CCC24C(=C(C1CC3)C(=O)OC)Nc5ccccc54 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D19 compound treatment 0.545 0.683 0.91 0.385 0.473 0.46 -0.091 -0.0823981741573033 -0.0335932490910739 0.7718 0.7555 3614868 ACon1_001359 CCCCCCCCCC(O)C(C)C(O)C(CO)/C=C(\C)/C1=CC(=O)C(C)CO1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D20 compound treatment 0.222 0.36 0.48 0.2 0.288 0.28 0.625 0.633601825842697 0.258315723349149 0.5876 0.9589 3614872 ACon1_001360 CCC1CC2CC3(C1N(CCc4c3[nH]c5ccc(OC)cc45)C2=O)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D21 compound treatment 4.2 4.34 2.34 -0.091 -0.00317 0.0 1.214 1.2226018258427 0.452184618883905 1.6076 0.6758 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D22 compound treatment 2.1 2.24 1.97 1.333 1.42 1.19 0.636 0.644601825842697 0.262800358400605 1.9738 0.853 3614877 ACon1_001362 CC(C)C(NC=O)C(=O)N1CCC2Oc3ccc(/C=C\NC(=O)C(Cc4ccccc4)NC(=O)C21)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D23 compound treatment 0.867 1.0 1.34 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.9663 0.699 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 D24 compound treatment 5.429 5.57 2.45 4.833 4.92 1.72 -0.125 -0.116398174157303 -0.0474548483410286 2.3808 0.795 3614885 ACon1_001364 COc1ccc2[nH]c3C4CC/5C(CO)C(Cc3c2c1)[N+]4([O-])C\C5=C\C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E01 mock treatment 0.143 0.281 0.38 -0.667 -0.579 -0.56 0.02 0.0286018258426967 0.0116607955190723 -0.1004 -0.1488 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E02 mock treatment 0.0 0.138 0.18 -0.364 -0.276 -0.27 0.0 0.00860182584269665 0.00350691360733426 -0.0461 -0.142 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E03 compound treatment 0.0 0.138 0.18 1.0 1.09 1.05 0.25 0.258601825842697 0.10543043750406 0.7753 0.7215 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E04 compound treatment 0.0 0.138 0.18 0.375 0.463 0.45 0.25 0.258601825842697 0.10543043750406 0.4259 0.8589 3472823 ACon1_001366 COc1ccc(cc1)C(C)C(=O)c2ccc(O)cc2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E05 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 0.0 0.00860182584269665 0.00350691360733426 0.2815 0.7997 3554702 ACon1_001367 COC(=O)c1cc(O)cc(O)c1C(=O)c2c(O)c(Cl)c(C)c(Cl)c2OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E06 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.3268 0.6207 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E07 compound treatment 0.111 0.249 0.33 0.444 0.532 0.51 0.111 0.119601825842697 0.0487609582174805 0.5174 0.8415 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E08 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.444 -0.435398174157303 -0.177509264833251 -0.0092 -0.0357 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E09 mock treatment -0.375 -0.237 -0.32 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 -0.1909 -0.5567 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E10 mock treatment -0.333 -0.195 -0.26 -0.111 -0.0232 -0.02 -0.25 -0.241398174157303 -0.0984166102893915 -0.2205 -0.7878 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E11 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.286 0.294601825842697 0.120107424945189 0.3212 0.8436 3554750 ACon1_001371 COC1=CC(=O)O[C@@H](CCc2ccc3OCOc3c2)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E12 compound treatment 0.75 0.888 1.19 0.778 0.866 0.84 0.0 0.00860182584269665 0.00350691360733426 1.1712 0.8061 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E13 compound treatment 0.0 0.138 0.18 2.154 2.24 1.41 -0.192 -0.183398174157303 -0.0747703527453511 0.8746 0.6161 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E14 compound treatment -0.333 -0.195 -0.26 -0.2 -0.112 -0.11 -0.235 -0.226398174157303 -0.092301198855588 -0.2667 -0.8967 3558010 ACon1_001374 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC4OC(CO)C(O)C(O)C4O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E15 compound treatment 0.25 0.388 0.52 0.083 0.171 0.17 0.083 0.0916018258426967 0.0373455235410472 0.4163 0.7634 3554188 ACon1_001375 CCC(O)CC1CCC(O1)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E16 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 3557363 ACon1_001376 CC1=CC2OC3[C@H](O)C[C@@](C)([C@@]43CO4)[C@@]2(CO)[C@H](O)C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E17 mock treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E18 mock treatment 0.125 0.263 0.35 -0.047 0.0408 0.04 0.125 0.133601825842697 0.0544686755556971 0.257 0.7188 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E19 compound treatment 0.222 0.36 0.48 1.778 1.87 1.32 -0.125 -0.116398174157303 -0.0474548483410286 1.0122 0.7202 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E20 compound treatment -0.125 0.0127 0.02 -0.3 -0.212 -0.21 -0.1 -0.0913981741573034 -0.037262495951356 -0.1303 -0.6222 3557369 ACon1_001378 CC1(C[C@@H](O)[C@H]2C3[C@H]1O)C2(C)CCC[C@]3(C)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E21 compound treatment 0.1 0.238 0.32 0.6 0.688 0.67 0.0 0.00860182584269665 0.00350691360733426 0.57 0.7724 3553566 ACon1_001379 CC(C)c1cc2CCC3C(C)(COC(=O)C)C[C@H](O)C[C@]3(C)c2cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E22 compound treatment 0.375 0.513 0.69 0.111 0.199 0.19 -0.079 -0.0703981741573033 -0.0287009199440311 0.4903 0.6881 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E23 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 -0.111 -0.102398174157303 -0.041747131002812 0.2112 0.722 3553861 ACon1_001381 CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C3COC(=O)[C@@]32O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 E24 compound treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 0.125 0.133601825842697 0.0544686755556971 -0.0494 -0.2958 3557439 ACon1_001382 OC(=O)C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F01 mock treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 -0.278 -0.269398174157303 -0.109832044965825 -0.0744 -0.6369 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F02 mock treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 -0.0401 -0.2722 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F03 compound treatment 0.143 0.281 0.38 0.778 0.866 0.84 0.125 0.133601825842697 0.0544686755556971 0.7321 0.7957 3559574 ACon1_001383 C[C@H]1CC[C@H](CC2=C(C)C(=O)C[C@@H]12)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F04 compound treatment -0.091 0.0467 0.06 -0.125 -0.0372 -0.04 0.4 0.408601825842697 0.166584551842096 0.1114 0.614 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F05 compound treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 18.0 18.0086018258427 0.862003844548325 0.398 0.4548 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F06 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 0.143 0.151601825842697 0.0618071692762614 0.2315 0.6062 2119735 ACon1_001386 C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F07 compound treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.0788 -0.4991 3614907 ACon1_001387 CCCCCCCC(O)/C=C\C(O)CCC(O)CCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F08 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.0066 0.1001 3614911 ACon1_001388 COc1cc(ccc1O)C2OCC3(OC4OC(CO)C(O)C(O)C4O)C(OCC23)c5ccc(O)c(OC)c5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F09 mock treatment -0.2 -0.0623 -0.08 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.1211 -0.7843 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F10 mock treatment -0.444 -0.306 -0.41 -0.125 -0.0372 -0.04 -0.106 -0.0973981741573033 -0.0397086605248775 -0.2801 -0.6783 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F11 compound treatment -0.4 -0.262 -0.35 -0.25 -0.162 -0.16 -0.143 -0.134398174157303 -0.0547933420615929 -0.3247 -0.8368 3614913 ACon1_001389 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)CCC(=O)C4(C)C3C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F12 compound treatment 2.5 2.64 2.07 1.125 1.21 1.11 3.429 3.4376018258427 0.657346948884484 2.2132 0.9084 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F13 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.047 0.5506 3614920 ACon1_001391 CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(CO)[C@]2(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F14 compound treatment -0.286 -0.148 -0.2 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.2031 -0.803 3614922 ACon1_001392 OC/C=C\1/CN2CCC3(C2CC1C4=CCC(=O)N5C43)c6ccccc56 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F15 compound treatment 0.125 0.263 0.35 0.5 0.588 0.57 0.0 0.00860182584269665 0.00350691360733426 0.5334 0.7975 3614924 ACon1_001393 CC(C)CCCCC(=O)OC1OC(CO)C(O)C2OCC(COC12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F16 compound treatment 0.143 0.281 0.38 0.143 0.231 0.22 0.333 0.341601825842697 0.139269047437773 0.4261 0.9295 1244529 ACon1_001394 CN1CCc2cc3OCOc3c4-c5ccccc5CC1c24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F17 mock treatment -0.143 -0.00531 -0.01 0.4 0.488 0.47 -0.125 -0.116398174157303 -0.0474548483410286 0.2412 0.5081 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F18 mock treatment -0.143 -0.00531 -0.01 -0.214 -0.126 -0.12 -0.143 -0.134398174157303 -0.0547933420615929 -0.1063 -0.7926 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F19 compound treatment 0.375 0.513 0.69 0.25 0.338 0.33 -0.111 -0.102398174157303 -0.041747131002812 0.5604 0.7369 3614927 ACon1_001395 COc1cc-2c(C[C@H]3COC(=O)[C@@H]3Cc4c(OC)c(OC)c(OC)cc42)c(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F20 compound treatment -0.125 0.0127 0.02 -0.3 -0.212 -0.21 777.615 777.623601825843 1.06235960150623 0.5045 0.4662 3614931 ACon1_001396 CC(=O)N1CCC(CCC(=O)c2ccnc3ccccc23)C(C1)C=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F21 compound treatment 1.286 1.42 1.67 -0.125 -0.0372 -0.04 0.5 0.508601825842697 0.207353961400786 1.0657 0.6315 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F22 compound treatment 14.889 15.0 2.8 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 1.6953 0.6058 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F23 compound treatment 0.75 0.888 1.19 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.6663 0.5613 3554229 ACon1_001399 CCCc1c(C(=O)O)c(O)cc2C(=O)c3cccc(O)c3C(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 F24 compound treatment 0.75 0.888 1.19 0.429 0.517 0.5 0.143 0.151601825842697 0.0618071692762614 1.0097 0.7831 3614940 ACon1_001400 CN1CCc2cc3OCOc3cc2C4OC(O)c5c6OCOc6ccc5C41 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G01 compound treatment 0.375 0.513 0.69 0.2 0.288 0.28 0.125 0.133601825842697 0.0544686755556971 0.588 0.7927 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G02 compound treatment -0.25 -0.112 -0.15 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 -0.1155 -0.7246 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G03 mock treatment 0.143 0.281 0.38 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 0.1763 0.4653 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G04 mock treatment 0.125 0.263 0.35 -0.333 -0.245 -0.24 -0.222 -0.213398174157303 -0.0870011756129582 0.0154 0.0357 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G05 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 3557320 ACon1_001403 CN/1C(=O)c2ccccc2NC(=O)\C1=C/c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G06 compound treatment -0.125 0.0127 0.02 -0.05 0.0378 0.04 -0.111 -0.102398174157303 -0.041747131002812 0.0068 0.1178 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G07 compound treatment -0.111 0.0267 0.04 0.182 0.27 0.26 0.2 0.208601825842697 0.0850457327247149 0.2205 0.796 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G08 compound treatment -0.111 0.0267 0.04 0.778 0.866 0.84 -0.222 -0.213398174157303 -0.0870011756129582 0.4544 0.5386 3559216 ACon1_001406 CC(=CCC/C(=C/Cc1cc(cc(CC=C(C)C)c1O)C(=O)O)/C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G09 compound treatment 0.3 0.438 0.59 0.182 0.27 0.26 0.2 0.208601825842697 0.0850457327247149 0.5377 0.8319 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G10 compound treatment 0.2 0.338 0.45 3.083 3.17 1.56 0.091 0.0996018258426967 0.0406070763057424 1.1822 0.7296 1089114 ACon1_001408 COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G11 compound treatment -0.083 0.0547 0.07 -0.091 -0.00317 0.0 0.4 0.408601825842697 0.166584551842096 0.1366 0.7509 3553711 ACon1_001409 CC(CCCc1ccoc1)C2CC=C(CCC=C(C)C)C(=O)O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G12 compound treatment 1.727 1.86 1.85 -0.308 -0.22 -0.21 1.875 1.8836018258427 0.543007992127937 1.2605 0.6487 3557253 ACon1_001410 CC(=CCC/C(=C/CC[C@]1(C)Oc2c3CNC(=O)c3cc(O)c2C[C@@H]1O)/C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G13 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.125 0.133601825842697 0.0544686755556971 0.1248 0.6456 3554972 ACon1_001411 COc1cc(O)c(CCO)c2O[C@H](C)CC(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G14 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 -0.222 -0.213398174157303 -0.0870011756129582 0.1317 0.3623 3557300 ACon1_001412 CC(O)CC1CCC(O1)C(C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G15 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.3193 0.5494 3553811 ACon1_001413 CC[C@H](O)C[C@@H]1CC[C@@H](O1)[C@@H](C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G16 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 0.25 0.258601825842697 0.10543043750406 0.0499 0.4427 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G17 compound treatment -0.125 0.0127 0.02 0.143 0.231 0.22 0.222 0.230601825842697 0.0940150028276267 0.1931 0.7945 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G18 compound treatment 0.125 0.263 0.35 -0.5 -0.412 -0.4 0.0 0.00860182584269665 0.00350691360733426 -0.0257 -0.0483 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G19 mock treatment -0.154 -0.0163 -0.02 -0.565 -0.477 -0.46 0.0 0.00860182584269665 0.00350691360733426 -0.2773 -0.5995 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G20 mock treatment -0.222 -0.0843 -0.11 -0.273 -0.185 -0.18 -0.3 -0.291398174157303 -0.118801315068737 -0.2372 -0.9767 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G21 compound treatment -0.3 -0.162 -0.22 -0.273 -0.185 -0.18 -0.111 -0.102398174157303 -0.041747131002812 -0.2529 -0.8887 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G22 compound treatment 0.0 0.138 0.18 -0.053 0.0348 0.03 0.25 0.258601825842697 0.10543043750406 0.1866 0.8688 1109010 ACon1_001418 COc1cc(cc2OCOc21)C3OCC4C(OCC34)c5cc(OC)c(OC)c(OC)c5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G23 compound treatment 3.375 3.51 2.23 0.125 0.213 0.21 -0.222 -0.213398174157303 -0.0870011756129582 1.3552 0.6052 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 G24 compound treatment -0.25 -0.112 -0.15 -0.417 -0.329 -0.32 0.111 0.119601825842697 0.0487609582174805 -0.2425 -0.6819 3553937 ACon1_001420 CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H01 compound treatment 0.0 0.138 0.18 1.125 1.21 1.11 1.714 1.7226018258427 0.5245989893379 1.0489 0.8461 3555028 ACon1_001421 COc1cc2C(O)CCC(=O)c2c(O)c1CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H02 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 0.6 0.608601825842697 0.248123370959476 0.3843 0.9075 3614951 ACon1_001422 Cc1cc(O)c2C(=O)C3=C(C(O)C(O)C(O)C3O)C(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H03 mock treatment 0.0 0.138 0.18 -0.133 -0.0452 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.0536 0.2749 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H04 mock treatment -0.25 -0.112 -0.15 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 -0.1316 -0.8226 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H05 compound treatment 0.375 0.513 0.69 0.6 0.688 0.67 0.167 0.175601825842697 0.0715918275703471 0.8215 0.8573 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H06 compound treatment 0.333 0.471 0.63 0.769 0.857 0.83 0.5 0.508601825842697 0.207353961400786 0.962 0.9061 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H07 compound treatment 1.533 1.67 1.78 0.786 0.874 0.85 -0.077 -0.0683981741573033 -0.0278855317528573 1.501 0.761 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H08 compound treatment -0.143 -0.00531 -0.01 2.222 2.31 1.42 0.0 0.00860182584269665 0.00350691360733426 0.8172 0.5759 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H09 compound treatment 1.071 1.21 1.56 21.917 22.0 2.09 0.4 0.408601825842697 0.166584551842096 2.2061 0.8432 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H10 compound treatment 2.667 2.8 2.1 4.8 4.89 1.72 0.091 0.0996018258426967 0.0406070763057424 2.2302 0.8209 3614969 ACon1_001428 C[C@H]1OC(=O)CC[C@@H](O)/C=C/[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H11 compound treatment -0.263 -0.125 -0.17 -0.706 -0.618 -0.6 0.0 0.00860182584269665 0.00350691360733426 -0.4403 -0.7083 3614972 ACon1_001429 COc1cc(ccc1O)C2OC(c3ccc(O)c(OC)c3)C(C)(O)C2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H12 compound treatment 5.091 5.23 2.42 3.471 3.56 1.6 3.786 3.7946018258427 0.674139943126594 2.7128 0.9099 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H13 compound treatment 0.8 0.938 1.25 0.5 0.588 0.57 0.615 0.623601825842697 0.25423878239328 1.1991 0.8565 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H14 compound treatment -0.111 0.0267 0.04 0.286 0.374 0.36 0.333 0.341601825842697 0.139269047437773 0.31 0.7959 3614977 ACon1_001432 COc1cc2N3C4C5C(CC3=O)OCC=C6CN(C)CCC4(C(=O)CC56)c2cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H15 compound treatment 0.667 0.805 1.08 0.125 0.213 0.21 0.75 0.758601825842697 0.309277485297512 0.9186 0.8071 3614978 ACon1_001433 CC1CC(=O)C2=C(O1)OC3(C)CCC4C(C)(C)C(O)CC(O)C4(C)C3C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H16 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.0246 0.204 3614980 ACon1_001434 OC(C1CC2CC[N+]1([O-])CC2C=C)c3ccnc4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H17 compound treatment 0.75 0.888 1.19 0.444 0.532 0.51 0.3 0.308601825842697 0.125815142283405 1.055 0.8118 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H18 compound treatment 0.0 0.138 0.18 0.083 0.171 0.17 0.0 0.00860182584269665 0.00350691360733426 0.2038 0.8234 3614986 ACon1_001436 C=CC1CN(CCC1CCC(=O)c2ccnc3ccccc23)C=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H19 mock treatment -0.222 -0.0843 -0.11 -0.417 -0.329 -0.32 -0.111 -0.102398174157303 -0.041747131002812 -0.2732 -0.802 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H20 mock treatment 0.143 0.281 0.38 -0.364 -0.276 -0.27 0.0 0.00860182584269665 0.00350691360733426 0.0643 0.1395 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H21 compound treatment -0.444 -0.306 -0.41 -0.154 -0.0662 -0.06 1.515 1.5236018258427 0.498919703058527 0.0147 0.0226 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H22 compound treatment 0.643 0.781 1.04 0.4 0.488 0.47 0.429 0.437601825842697 0.178407680614116 0.9782 0.8438 3614991 ACon1_001438 C=Cc1cncc2c(=O)n3CCc4c([nH]c5ccccc45)-c3cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H23 compound treatment 2.867 3.0 2.14 3.85 3.94 1.64 2.941 2.9496018258427 0.63012830647887 2.5483 0.9195 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 H24 compound treatment 3.25 3.39 2.21 4.5 4.59 1.7 0.063 0.0716018258426967 0.0291916416293092 2.2716 0.8156 3614997 ACon1_001440 CN1Cc2cc3OCOc3cc2CCC(=O)c4cc5OCOc5cc4C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I01 compound treatment 0.296 0.434 0.58 1.625 1.71 1.28 0.66 0.668601825842697 0.27258501669469 1.2304 0.8602 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I02 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.083 -0.0743981741573033 -0.0303316963263787 0.2482 0.6432 3559086 ACon1_001442 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)CC3(C)OC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I03 compound treatment 0.0 0.138 0.18 -0.182 -0.0942 -0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.0321 0.1538 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I04 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.375 -0.366398174157303 -0.149378372237754 0.139 0.4425 3559093 ACon1_001444 COc1cc(ccc1O)[C@@H]2[C@@H](CO)[C@](O)(CO)Cc3cc(OC)c(O)cc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I05 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.0903 0.8822 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I06 mock treatment -0.125 0.0127 0.02 -0.1 -0.0122 -0.01 0.143 0.151601825842697 0.0618071692762614 0.0387 0.5935 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I07 compound treatment 0.0 0.138 0.18 -0.079 0.00883 0.01 0.0 0.00860182584269665 0.00350691360733426 0.1132 0.6144 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I08 compound treatment -0.111 0.0267 0.04 0.364 0.452 0.44 -0.111 -0.102398174157303 -0.041747131002812 0.2491 0.5649 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I09 compound treatment 0.222 0.36 0.48 -0.455 -0.367 -0.36 0.2 0.208601825842697 0.0850457327247149 0.1214 0.2011 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I10 compound treatment -0.125 0.0127 0.02 -0.2 -0.112 -0.11 -0.143 -0.134398174157303 -0.0547933420615929 -0.0845 -0.6884 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I11 compound treatment 0.125 0.263 0.35 0.375 0.463 0.45 0.571 0.579601825842697 0.236300242187456 0.5979 0.97 3553143 ACon1_001449 C[C@H]1CC[C@H]2O[C@]23C(=O)c4occ(C)c4[C@@H](OC(=O)C)[C@]13C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I12 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.4131 0.5964 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I13 compound treatment -0.469 -0.331 -0.44 0.231 0.319 0.31 2.0 2.0086018258427 0.556067194301071 0.2436 0.3143 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I14 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 -0.273 -0.264398174157303 -0.10779357448789 0.0372 0.1743 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I15 compound treatment -0.125 0.0127 0.02 0.091 0.179 0.17 -0.375 -0.366398174157303 -0.149378372237754 0.0235 0.1026 3555441 ACon1_001453 CSCC1OC(C(O)C1O)n2cnc3c(=O)[nH]cnc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I16 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I17 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.3127 0.8309 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I18 compound treatment -0.25 -0.112 -0.15 -0.158 -0.0702 -0.07 -0.125 -0.116398174157303 -0.0474548483410286 -0.1533 -0.894 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I19 compound treatment -0.444 -0.306 -0.41 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.2552 -0.6207 3555032 ACon1_001457 COc1cc2nc3occc3c(OC)c2cc1OCC(OC(=O)C)C(C)(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I20 compound treatment 0.125 0.263 0.35 -0.091 -0.00317 0.0 0.1 0.108601825842697 0.0442763231660246 0.2265 0.64 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I21 mock treatment -0.222 -0.0843 -0.11 -0.1 -0.0122 -0.01 -0.222 -0.213398174157303 -0.0870011756129582 -0.1221 -0.8547 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I22 mock treatment 5.0 5.14 2.41 -0.25 -0.162 -0.16 -0.25 -0.241398174157303 -0.0984166102893915 1.2467 0.5148 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I23 compound treatment -0.125 0.0127 0.02 0.125 0.213 0.21 -0.125 -0.116398174157303 -0.0474548483410286 0.1014 0.4778 3552080 ACon1_001459 C/C=C/C=C/C(=O)c1cc(C)c(O)c(C)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 I24 compound treatment 0.143 0.281 0.38 0.667 0.755 0.73 0.0 0.00860182584269665 0.00350691360733426 0.6406 0.7798 3557310 ACon1_001460 CC(O)Cc1cc2c(C)cc(O)cc2c(=O)o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J01 compound treatment 0.125 0.263 0.35 25.0 25.1 2.11 -0.1 -0.0913981741573034 -0.037262495951356 1.4019 0.654 3557337 ACon1_001461 C[C@H](O)CC1=C[C@H](O)[C@@H](C)OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J02 compound treatment 0.429 0.567 0.76 0.375 0.463 0.45 0.375 0.383601825842697 0.156392199452423 0.7864 0.8797 3553966 ACon1_001462 CC1CC(=O)c2c(C1)ccc3C(O)c4c(O)cccc4C(=O)c32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J03 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.1979 0.5249 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J04 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.615 -0.606398174157303 -0.247224955178611 -0.0572 -0.1845 3615013 ACon1_001464 CC(=O)Cc1cc(O)cc2oc(C)cc(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J05 mock treatment 0.286 0.424 0.57 -0.125 -0.0372 -0.04 -0.2 -0.191398174157303 -0.0780319055100464 0.2612 0.4559 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J06 mock treatment 0.25 0.388 0.52 -0.125 -0.0372 -0.04 0.556 0.564601825842697 0.230184830753652 0.4113 0.7239 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J07 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.0348 0.3615 3615015 ACon1_001465 COC(=O)Cc1c(CCC(=O)O)oc2cc(C)cc(O)c2c1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J08 compound treatment 0.143 0.281 0.38 2.333 2.42 1.44 0.778 0.786601825842697 0.320692919973945 1.2333 0.8101 1057044 ACon1_001466 COc1ccc(cc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J09 compound treatment 0.087 0.225 0.3 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 0.1331 0.4364 3615018 ACon1_001467 O[C@@H]1CO[C@@H](OC(CCCCc2ccc(O)cc2)CCc3ccc(O)cc3)[C@H](O)[C@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J10 compound treatment 0.778 0.916 1.22 0.333 0.421 0.41 -0.079 -0.0703981741573033 -0.0287009199440311 0.9254 0.7171 3615022 ACon1_001468 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC4C3(C)C=CC(=O)OC4(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J11 compound treatment 0.3 0.438 0.59 0.125 0.213 0.21 -0.75 -0.741398174157303 -0.302263658082843 0.2823 0.4091 3615023 ACon1_001469 CC1CCC2C(C)(C)CCCC2(C)C1(O)/C=C/C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J12 compound treatment 1.0 1.14 1.52 0.429 0.517 0.5 1.857 1.8656018258427 0.541042896575878 1.4793 0.8754 2060335 ACon1_001470 Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J13 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3503 0.6671 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J14 compound treatment 0.286 0.424 0.57 0.286 0.374 0.36 -0.125 -0.116398174157303 -0.0474548483410286 0.5086 0.7548 3615031 ACon1_001472 C1Oc2cc3CCNC4Cc5ccccc5-c(c2O1)c43 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J15 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.2972 0.7916 3557473 ACon1_001473 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC[N+](C)(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J16 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.545 -0.536398174157303 -0.218686368487528 0.0291 0.0976 1093674 ACon1_001474 COc1ccc(Cc2nccc3cc(O)c(OC)cc23)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J17 compound treatment 0.143 0.281 0.38 0.444 0.532 0.51 0.25 0.258601825842697 0.10543043750406 0.5748 0.89 3615035 ACon1_001475 CCCCCCCCCC(O)C(C)C(O)C(CO)/C=C(\C)/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J18 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 0.125 0.133601825842697 0.0544686755556971 0.3266 0.861 1014127 ACon1_001476 COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC21 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J19 compound treatment -0.375 -0.237 -0.32 -0.056 0.0318 0.03 -0.333 -0.324398174157303 -0.132255220223104 -0.2417 -0.7005 3615039 ACon1_001477 COC(=O)c1cc(O)c(O)c(O)c1c2c(O)c(O)c3oc(=O)c4cc(O)c(O)c5oc(=O)c2c3c45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J20 compound treatment 0.429 0.567 0.76 0.0 0.0878 0.09 0.444 0.452601825842697 0.184523092047919 0.593 0.7561 3615041 ACon1_001478 CCC1C2C34CC[N+]2([O-])CCC1C(=C4Nc5c3cccc5OC)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J21 mock treatment -0.062 0.0757 0.1 -0.222 -0.134 -0.13 -0.25 -0.241398174157303 -0.0984166102893915 -0.0734 -0.3827 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J22 mock treatment -0.176 -0.0383 -0.05 -0.125 -0.0372 -0.04 -0.118 -0.109398174157303 -0.0446009896719203 -0.0761 -0.9901 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J23 compound treatment -0.091 0.0467 0.06 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.1208 0.9882 3615043 ACon1_001479 CCCC(O)c1c(O)cccc1C/2(O)CC(=O)C\C2=C/C(O)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 J24 compound treatment 0.571 0.709 0.95 0.143 0.231 0.22 0.429 0.437601825842697 0.178407680614116 0.779 0.7872 3615046 ACon1_001480 COC1OC2C(N(C)CCc3cc4OCOc4cc23)c5ccc6OCOc6c15 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K01 compound treatment 0.0 0.138 0.18 0.889 0.977 0.95 0.375 0.383601825842697 0.156392199452423 0.7426 0.7608 3559758 ACon1_001481 CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K02 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 1.333 1.3416018258427 0.471975266675781 0.4545 0.7711 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K03 compound treatment -0.286 -0.148 -0.2 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.1626 -0.7857 3559128 ACon1_001483 C[N+](C)(C)C(Cc1ccccc1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K04 compound treatment -0.375 -0.237 -0.32 0.0 0.0878 0.09 -0.091 -0.0823981741573033 -0.0335932490910739 -0.1534 -0.4648 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K05 compound treatment 0.375 0.513 0.69 0.25 0.338 0.33 -0.1 -0.0913981741573034 -0.037262495951356 0.563 0.7405 3559003 ACon1_001485 COc1ccc(CC2C(Cc3ccc4OCOc4c3)COC2=O)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K06 compound treatment 0.222 0.36 0.48 0.5 0.588 0.57 0.0 0.00860182584269665 0.00350691360733426 0.6082 0.8163 3553192 ACon1_001486 CC(=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K07 mock treatment -0.111 0.0267 0.04 -0.581 -0.493 -0.48 0.111 0.119601825842697 0.0487609582174805 -0.2269 -0.4715 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K08 mock treatment -0.333 -0.195 -0.26 -0.364 -0.276 -0.27 -0.333 -0.324398174157303 -0.132255220223104 -0.3815 -0.9623 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K09 compound treatment 2.625 2.76 2.09 -0.5 -0.412 -0.4 0.889 0.897601825842697 0.365946964584091 1.1904 0.5501 3554961 ACon1_001487 COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K10 compound treatment 2.7 2.84 2.11 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 1.1298 0.5339 3558843 ACon1_001488 COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K11 compound treatment -0.111 0.0267 0.04 -0.182 -0.0942 -0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.0823 -0.6281 1254 ACon1_001489 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K12 compound treatment -0.154 -0.0163 -0.02 -0.25 -0.162 -0.16 1.455 1.4636018258427 0.490439007653642 0.1799 0.3491 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K13 compound treatment 0.625 0.763 1.02 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 0.4706 0.4557 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K14 compound treatment 0.556 0.694 0.93 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.4872 0.5243 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K15 mock treatment -0.25 -0.112 -0.15 -0.222 -0.134 -0.13 -0.125 -0.116398174157303 -0.0474548483410286 -0.1891 -0.9263 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K16 mock treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.333 -0.324398174157303 -0.132255220223104 -0.0451 -0.1726 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K17 compound treatment 0.125 0.263 0.35 -0.143 -0.0552 -0.05 -0.222 -0.213398174157303 -0.0870011756129582 0.1217 0.3327 3552826 ACon1_001493 C[C@]1(CO)CCC[C@@]2(C)C1[C@H](O)CC3=C2COC3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K18 compound treatment 1.125 1.26 1.59 -0.2 -0.112 -0.11 -0.231 -0.222398174157303 -0.0906704224732404 0.8044 0.5031 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K19 compound treatment 0.0 0.138 0.18 -0.273 -0.185 -0.18 0.0 0.00860182584269665 0.00350691360733426 0.0048 0.0186 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K20 compound treatment 0.5 0.638 0.85 -0.455 -0.367 -0.36 -0.222 -0.213398174157303 -0.0870011756129582 0.2367 0.2551 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K21 compound treatment -0.182 -0.0443 -0.06 -0.333 -0.245 -0.24 -0.111 -0.102398174157303 -0.041747131002812 -0.1954 -0.7871 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K22 compound treatment 0.2 0.338 0.45 -0.222 -0.134 -0.13 -0.2 -0.191398174157303 -0.0780319055100464 0.1406 0.2952 3559214 ACon1_001498 CC/C=C\C=C\1/C(CCCCCCCC(=O)O)C=CC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K23 mock treatment -0.3 -0.162 -0.22 -0.455 -0.367 -0.36 -0.125 -0.116398174157303 -0.0474548483410286 -0.3579 -0.8538 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 K24 mock treatment -0.846 -0.708 -0.95 -0.4 -0.312 -0.3 -0.583 -0.574398174157303 -0.23417874411983 -0.8564 -0.8387 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L01 compound treatment -0.1 0.0377 0.05 -0.1 -0.0122 -0.01 -0.182 -0.173398174157303 -0.0706934117894821 -0.0185 -0.2115 3552939 ACon1_001499 C[C@H](O)c1nc2ccccc2c(=O)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L02 compound treatment -0.25 -0.112 -0.15 -0.143 -0.0552 -0.05 -0.222 -0.213398174157303 -0.0870011756129582 -0.1677 -0.924 3615055 ACon1_001500 CC/C=C/c1ccc(C)cc1CCCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L03 compound treatment 0.125 0.263 0.35 -0.056 0.0318 0.03 -0.125 -0.116398174157303 -0.0474548483410286 0.1931 0.543 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L04 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.106 -0.0973981741573033 -0.0397086605248775 0.0468 0.4658 3615060 ACon1_001502 COc1cc(O)c(CC=C(C)C)c(/C=C/c2ccc(OC)c(O)c2)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L05 compound treatment 0.875 1.01 1.35 0.111 0.199 0.19 0.111 0.119601825842697 0.0487609582174805 0.9209 0.6731 3615064 ACon1_001503 COc1cc(CCC(=O)N2CCC=CC2=O)cc(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L06 compound treatment 0.667 0.805 1.08 -0.167 -0.0792 -0.08 -0.125 -0.116398174157303 -0.0474548483410286 0.5494 0.509 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L07 mock treatment -0.5 -0.362 -0.48 -0.583 -0.495 -0.48 -0.111 -0.102398174157303 -0.041747131002812 -0.5805 -0.8503 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L08 mock treatment -0.143 -0.00531 -0.01 -0.364 -0.276 -0.27 -0.125 -0.116398174157303 -0.0474548483410286 -0.1859 -0.6842 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L09 compound treatment 1.0 1.14 1.52 1.429 1.52 1.22 0.334 0.342601825842697 0.13967674153336 1.6628 0.8508 2113350 ACon1_001505 COc1cc(CC(C)C(C)Cc2ccc(O)c(OC)c2)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L10 compound treatment 1.083 1.22 1.57 2.615 2.7 1.49 -0.25 -0.241398174157303 -0.0984166102893915 1.7086 0.7891 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L11 compound treatment 1.115 1.25 1.59 2.048 2.14 1.38 0.556 0.564601825842697 0.230184830753652 1.8479 0.8725 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L12 compound treatment 3.5 3.64 2.25 5.25 5.34 1.75 3.0 3.0086018258427 0.633728996168941 2.6723 0.9163 3557524 ACon1_001508 OC1COC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L13 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.091 -0.0823981741573033 -0.0335932490910739 0.0503 0.5125 3615077 ACon1_001509 CC1CCC2C(C)(C)CCCC2(C)C1(O)C/C=C(\CCOC(=O)C)/COC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L14 compound treatment 0.167 0.305 0.41 -0.143 -0.0552 -0.05 0.625 0.633601825842697 0.258315723349149 0.3534 0.7284 3615080 ACon1_001510 CCC(O)CC1CCCC(CC(O)c2ccccc2)N1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L15 mock treatment 0.0 0.138 0.18 -0.078 0.00983 0.01 0.0 0.00860182584269665 0.00350691360733426 0.1138 0.6173 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L16 mock treatment -0.25 -0.112 -0.15 -0.286 -0.198 -0.19 -0.111 -0.102398174157303 -0.041747131002812 -0.2216 -0.8963 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L17 compound treatment 0.556 0.694 0.93 -0.1 -0.0122 -0.01 0.133 0.141601825842697 0.0577302283203924 0.5619 0.6047 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L18 compound treatment 0.125 0.263 0.35 0.154 0.242 0.23 -0.1 -0.0913981741573034 -0.037262495951356 0.3164 0.7468 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L19 compound treatment 2.2 2.34 2.0 2.385 2.47 1.45 0.333 0.341601825842697 0.139269047437773 2.0695 0.8377 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L20 compound treatment 0.0 0.138 0.18 -0.455 -0.367 -0.36 0.125 0.133601825842697 0.0544686755556971 -0.0675 -0.1672 1050697 ACon1_001514 CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(O)C21 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L21 compound treatment 4.667 4.8 2.38 1.833 1.92 1.33 0.103 0.111601825842697 0.0454994054527853 2.1727 0.7952 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L22 compound treatment 0.167 0.305 0.41 -0.385 -0.297 -0.29 1.556 1.5646018258427 0.504506474569214 0.3603 0.5079 3615092 ACon1_001516 COc1cc2CCN(C)C3c4c(CC3(O)c2cc1O)ccc5OCOc54 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L23 mock treatment -0.533 -0.395 -0.53 -0.667 -0.579 -0.56 -0.778 -0.769398174157303 -0.313679092759276 -0.81 -0.9736 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 L24 mock treatment -0.5 -0.362 -0.48 -0.5 -0.412 -0.4 0.889 0.897601825842697 0.365946964584091 -0.2988 -0.4112 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M01 compound treatment -0.52 -0.382 -0.51 0.083 0.171 0.17 2.672 2.6806018258427 0.612422272398606 0.154 0.1891 3553702 ACon1_001517 CC(CCC1(C)C(C)CCC2(CO)C1CCC=C2CO)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M02 compound treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 -0.4 -0.391398174157303 -0.159570724627427 -0.1045 -0.3278 3559098 ACon1_001518 COc1c(O)cc(cc1O)[C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M03 compound treatment 0.143 0.281 0.38 2.125 2.21 1.4 0.375 0.383601825842697 0.156392199452423 1.115 0.765 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M04 compound treatment 0.143 0.281 0.38 -0.077 0.0108 0.01 0.125 0.133601825842697 0.0544686755556971 0.2541 0.67 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M05 compound treatment -0.143 -0.00531 -0.01 0.222 0.31 0.3 1.1 1.1086018258427 0.431307688867198 0.4181 0.7958 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M06 compound treatment -0.125 0.0127 0.02 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 -0.0509 -0.4627 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M07 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 0.125 0.133601825842697 0.0544686755556971 0.3109 0.873 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M08 compound treatment 0.0 0.138 0.18 -0.214 -0.126 -0.12 0.125 0.133601825842697 0.0544686755556971 0.0672 0.2953 3557382 ACon1_001524 CC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M09 mock treatment -0.333 -0.195 -0.26 -0.5 -0.412 -0.4 -0.222 -0.213398174157303 -0.0870011756129582 -0.4314 -0.8899 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M10 mock treatment 0.125 0.263 0.35 -0.222 -0.134 -0.13 -0.125 -0.116398174157303 -0.0474548483410286 0.1003 0.2659 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M11 compound treatment 1.286 1.42 1.67 0.0 0.0878 0.09 0.5 0.508601825842697 0.207353961400786 1.1356 0.6722 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M12 compound treatment -0.111 0.0267 0.04 -0.1 -0.0122 -0.01 0.556 0.564601825842697 0.230184830753652 0.1467 0.629 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M13 mock treatment -0.267 -0.129 -0.17 -0.154 -0.0662 -0.06 -0.254 -0.245398174157303 -0.100047386671739 -0.1946 -0.9276 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M14 mock treatment -0.286 -0.148 -0.2 0.333 0.421 0.41 -0.25 -0.241398174157303 -0.0984166102893915 0.064 0.138 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M15 compound treatment 0.429 0.567 0.76 1.333 1.42 1.19 0.5 0.508601825842697 0.207353961400786 1.2425 0.8729 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M16 compound treatment 0.833 0.971 1.3 -0.077 0.0108 0.01 0.778 0.786601825842697 0.320692919973945 0.9404 0.7035 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M17 compound treatment -0.143 -0.00531 -0.01 0.846 0.934 0.9 1.111 1.1196018258427 0.433412246022565 0.7682 0.7661 3554709 ACon1_001529 COC(=O)c1cc(O)cc(OC)c1Oc2cc(C)cc(O)c2C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M18 compound treatment 0.375 0.513 0.69 0.111 0.199 0.19 0.063 0.0716018258426967 0.0291916416293092 0.5237 0.735 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M19 compound treatment -0.111 0.0267 0.04 -0.062 0.0258 0.03 0.875 0.883601825842697 0.360239247245874 0.243 0.6697 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M20 compound treatment 0.125 0.263 0.35 -0.3 -0.212 -0.21 -0.25 -0.241398174157303 -0.0984166102893915 0.0273 0.0652 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M21 compound treatment 1.043 1.18 1.55 -0.15 -0.0622 -0.06 0.0 0.00860182584269665 0.00350691360733426 0.8601 0.5558 3553253 ACon1_001533 CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M22 compound treatment 0.714 0.852 1.14 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.6464 0.5676 3559206 ACon1_001534 CC1(C)C(O)CCC2(C)C3CCC4CC3(CC4(O)CO)CCC12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M23 compound treatment -0.125 0.0127 0.02 0.286 0.374 0.36 0.0 0.00860182584269665 0.00350691360733426 0.2208 0.6093 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 M24 compound treatment -0.091 0.0467 0.06 0.143 0.231 0.22 0.25 0.258601825842697 0.10543043750406 0.2259 0.8865 3553939 ACon1_001536 CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N01 compound treatment 15.75 15.9 2.81 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 1.8144 0.6409 1037131 ACon1_001537 Cc1cc(C)c(O)c(c1)C(=O)CC2CC(=O)NC(=O)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N02 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3781 0.6602 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N03 compound treatment -0.143 -0.00531 -0.01 -0.222 -0.134 -0.13 -0.286 -0.277398174157303 -0.11309359773052 -0.1444 -0.8376 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N04 compound treatment -0.286 -0.148 -0.2 0.0 0.0878 0.09 -0.064 -0.0553981741573034 -0.0225855085102275 -0.0784 -0.3615 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N05 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 3069522 ACon1_001541 COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N06 compound treatment 0.143 0.281 0.38 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.2119 0.5643 3615112 ACon1_001542 CCCC(O)c1ccc(C)cc1CCCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N07 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.0953 0.5141 3615113 ACon1_001543 Cc1cc(C(=O)Oc2c(C)cc(C(=O)O)c(O)c2C)c(O)c(C)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N08 compound treatment 0.111 0.249 0.33 0.333 0.421 0.41 0.125 0.133601825842697 0.0544686755556971 0.4586 0.8675 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N09 mock treatment 21.25 21.4 2.89 -0.3 -0.212 -0.21 -0.429 -0.420398174157303 -0.171393853399447 1.4494 0.4999 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N10 mock treatment -0.444 -0.306 -0.41 -0.111 -0.0232 -0.02 0.125 0.133601825842697 0.0544686755556971 -0.2179 -0.5268 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N11 compound treatment -0.118 0.0197 0.03 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.0036 -0.0795 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N12 compound treatment 0.5 0.638 0.85 0.857 0.945 0.91 1.778 1.7866018258427 0.532147374247189 1.3276 0.9769 3615120 ACon1_001546 CCCC[C@H](O)[C@@H]1CC(=CC(=O)O1)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N13 mock treatment -0.25 -0.112 -0.15 0.143 0.231 0.22 -0.125 -0.116398174157303 -0.0474548483410286 0.015 0.0547 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N14 mock treatment -0.375 -0.237 -0.32 -0.143 -0.0552 -0.05 0.125 0.133601825842697 0.0544686755556971 -0.1825 -0.5595 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N15 compound treatment 0.0 0.138 0.18 0.556 0.644 0.62 0.143 0.151601825842697 0.0618071692762614 0.5019 0.7686 3615123 ACon1_001547 COC(=O)c1cccc(O)c1C(=O)c2c(O)cc(C)cc2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N16 compound treatment -0.143 -0.00531 -0.01 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.015 -0.6316 3615126 ACon1_001548 COc1ccc(cc1Cl)C(=O)NCCc2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N17 compound treatment 0.5 0.638 0.85 0.25 0.338 0.33 -0.222 -0.213398174157303 -0.0870011756129582 0.6308 0.6877 3615128 ACon1_001549 COc1cc(OC)c(cc1OC)c2coc3c4C=CC(C)(C)Oc4c(OC)cc3c2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N18 compound treatment 0.286 0.424 0.57 0.444 0.532 0.51 0.143 0.151601825842697 0.0618071692762614 0.66 0.8594 2259 ACon1_001550 CN1CCc2cc3OCOc3cc2C(=O)Cc4ccc5OCOc5c4C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N19 compound treatment 0.286 0.424 0.57 0.125 0.213 0.21 0.444 0.452601825842697 0.184523092047919 0.5525 0.8766 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N20 compound treatment 0.286 0.424 0.57 1.286 1.37 1.17 0.875 0.883601825842697 0.360239247245874 1.2107 0.8973 3615136 ACon1_001552 CC(O)c1cncc2c(=O)n3CCc4c([nH]c5ccccc45)-c3cc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N21 compound treatment 0.7 0.838 1.12 -0.3 -0.212 -0.21 0.375 0.383601825842697 0.156392199452423 0.6182 0.5379 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N22 compound treatment -0.375 -0.237 -0.32 -0.062 0.0258 0.03 -0.143 -0.134398174157303 -0.0547933420615929 -0.2003 -0.6205 3615141 ACon1_001554 C/C=C(/C)\C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)O)C(C)(C)O)C12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N23 compound treatment -0.1 0.0377 0.05 1.636 1.72 1.28 -0.143 -0.134398174157303 -0.0547933420615929 0.7376 0.5744 3614951 ACon1_001555 Cc1cc(O)c2C(=O)C3=C(C(O)C(O)C(O)C3O)C(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 N24 compound treatment 2.429 2.57 2.05 2.571 2.66 1.48 0.5 0.508601825842697 0.207353961400786 2.1597 0.8505 3615144 ACon1_001556 CO/C=C(/C1CC2N(CCC23C(=O)Nc4ccccc43)CC1C=C)\C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O01 compound treatment -0.125 0.0127 0.02 0.222 0.31 0.3 0.0 0.00860182584269665 0.00350691360733426 0.185 0.6157 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O02 compound treatment -0.111 0.0267 0.04 0.222 0.31 0.3 0.375 0.383601825842697 0.156392199452423 0.2841 0.8351 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O03 compound treatment 0.75 0.888 1.19 -0.25 -0.162 -0.16 -0.143 -0.134398174157303 -0.0547933420615929 0.5628 0.4697 1093459 ACon1_001559 COc1cc(CC2COC(=O)C2(O)Cc3ccc(O)c(OC)c3)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O04 compound treatment 0.75 0.888 1.19 0.556 0.644 0.62 0.444 0.452601825842697 0.184523092047919 1.1516 0.8511 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O05 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.0774 0.404 3558913 ACon1_001561 OC(=O)C[C@](O)(Cc1ccc(O)cc1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O06 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 0.333 0.341601825842697 0.139269047437773 0.4071 0.8018 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O07 compound treatment 0.556 0.694 0.93 0.182 0.27 0.26 0.25 0.258601825842697 0.10543043750406 0.7471 0.7709 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O08 compound treatment 0.0 0.138 0.18 -0.455 -0.367 -0.36 -0.125 -0.116398174157303 -0.0474548483410286 -0.1264 -0.3135 3559212 ACon1_001564 CC(C)C(C)(O)C(=O)OCC1=CCN2CCC(O)C21 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O09 compound treatment 1.091 1.23 1.57 0.385 0.473 0.46 0.077 0.0856018258426967 0.0348993589675258 1.1931 0.7278 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O10 compound treatment 3.636 3.77 2.27 -0.1 -0.0122 -0.01 -0.364 -0.355398174157303 -0.144893737186298 1.2176 0.5363 3557334 ACon1_001566 CC(C)(C=C)[C@]12C[C@@H]3N([C@@H]2Nc4ccccc41)C(=O)/C(=C/c5cnc[nH]5)/NC3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O11 mock treatment -0.083 0.0547 0.07 26.1 26.2 2.12 7.3 7.3086018258427 0.769740805075787 1.7113 0.758 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O12 mock treatment -0.086 0.0517 0.07 -0.538 -0.45 -0.44 0.111 0.119601825842697 0.0487609582174805 -0.1836 -0.4135 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O13 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.2 0.208601825842697 0.0850457327247149 0.2045 0.93 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O14 compound treatment 0.25 0.388 0.52 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.2805 0.5399 3180421 ACon1_001568 COc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O15 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 3557322 ACon1_001569 CC/C=C/C=C/1\CO[C@@]2(CC[C@@H](CO)O2)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O16 compound treatment -0.125 0.0127 0.02 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 -0.0509 -0.4627 3557362 ACon1_001570 CC(=O)c1nc2ccccc2c(=O)[nH]1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O17 compound treatment 0.182 0.32 0.43 0.0 0.0878 0.09 -0.044 -0.0353981741573033 -0.0144316265984895 0.2875 0.6595 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O18 compound treatment 0.375 0.513 0.69 0.909 0.997 0.97 0.333 0.341601825842697 0.139269047437773 1.0334 0.867 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O19 compound treatment 1.571 1.71 1.8 0.182 0.27 0.26 0.333 0.341601825842697 0.139269047437773 1.2684 0.6967 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O20 compound treatment 0.4 0.538 0.72 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.4922 0.6786 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O21 compound treatment -0.211 -0.0733 -0.1 -0.25 -0.162 -0.16 -0.2 -0.191398174157303 -0.0780319055100464 -0.1923 -0.9573 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O22 compound treatment 1.667 1.8 1.83 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 1.0469 0.5713 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O23 compound treatment 1.9 2.04 1.91 0.8 0.888 0.86 0.545 0.553601825842697 0.225700195702196 1.7295 0.8209 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 O24 compound treatment 0.182 0.32 0.43 3.909 4.0 1.65 0.0 0.00860182584269665 0.00350691360733426 1.1992 0.7051 3557395 ACon1_001578 CC1(CO)CC(O)CC2(C)C1CCC3=C2COC3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P01 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0717 0.7771 1000475 ACon1_001579 O=c1ccc2cc3ccoc3cc2o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P02 compound treatment 0.9 1.04 1.39 0.091 0.179 0.17 0.182 0.190601825842697 0.0777072390041506 0.9457 0.6755 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P03 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.2244 0.6159 3553075 ACon1_001581 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C[C@]12C)C(=C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P04 compound treatment 1.375 1.51 1.72 0.125 0.213 0.21 0.444 0.452601825842697 0.184523092047919 1.2159 0.6998 3615165 ACon1_001582 Cc1cc(O)c(C)c2Oc3c(C)c(O)c(O)c(C)c3OC(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P05 compound treatment 1.6 1.74 1.81 0.1 0.188 0.18 -0.222 -0.213398174157303 -0.0870011756129582 1.0984 0.6039 3615168 ACon1_001583 Oc1cccc2C(=O)Nc3ccccc3-c4nc5ccccc5c(=O)n4-c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P06 compound treatment 1.3 1.44 1.68 0.727 0.815 0.79 0.143 0.151601825842697 0.0618071692762614 1.4618 0.7867 3615170 ACon1_001584 CC1CC(OC=O)C2C(C)C(CCC2(C)C31CCC4(COC(=O)C4)O3)OC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P07 compound treatment -0.136 0.00169 0.0 1.316 1.4 1.18 0.25 0.258601825842697 0.10543043750406 0.7441 0.6275 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P08 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 0.5057 0.7238 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P09 compound treatment 1.133 1.27 1.6 4.4 4.49 1.69 -0.182 -0.173398174157303 -0.0706934117894821 1.8561 0.7982 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P10 compound treatment 0.727 0.865 1.16 0.182 0.27 0.26 0.0 0.00860182584269665 0.00350691360733426 0.8202 0.6921 3615183 ACon1_001588 CC(=O)[C@@]12C[C@@H](CC[C@@]2(C)CC[C@@H]1O)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P11 mock treatment -0.733 -0.595 -0.8 -1.238 -1.15 -1.11 -0.95 -0.941398174157303 -0.383802477200224 -1.324 -0.9314 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P12 mock treatment -0.667 -0.529 -0.71 -0.864 -0.776 -0.75 -0.125 -0.116398174157303 -0.0474548483410286 -0.8698 -0.8418 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P13 compound treatment 0.136 0.274 0.37 0.917 1.0 0.97 0.273 0.281601825842697 0.114807401702559 0.8392 0.8025 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P14 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 3615189 ACon1_001590 COc1cc(nc(/C=N/O)c1S(=O)C)c2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P15 compound treatment 0.6 0.738 0.99 0.6 0.688 0.67 1.0 1.0086018258427 0.411201009194237 1.1913 0.9462 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P16 compound treatment 0.444 0.582 0.78 -0.143 -0.0552 -0.05 0.7 0.708601825842697 0.288892780518166 0.5849 0.7036 3615194 ACon1_001592 CC(C)(C=C)C12CC3N(C2Nc4ccccc41)C(=O)C(Cc5c[nH]cn5)NC3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P17 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.1015 0.5502 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P18 compound treatment 0.417 0.555 0.74 0.824 0.912 0.88 0.0 0.00860182584269665 0.00350691360733426 0.9399 0.8152 3615196 ACon1_001594 COC(=O)C1(CO)C/2CCN(C\C2=C/C)Cc3c1[nH]c4ccccc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P19 compound treatment 3.286 3.42 2.21 1.067 1.15 1.08 0.222 0.230601825842697 0.0940150028276267 1.9583 0.7938 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P20 compound treatment 0.571 0.709 0.95 0.0 0.0878 0.09 0.5 0.508601825842697 0.207353961400786 0.7158 0.7353 2096349 ACon1_001596 COc1cc2CCN(C)C3(Cc4ccc5OCOc5c4C3=O)c2cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P21 compound treatment 0.154 0.292 0.39 3.7 3.79 1.63 2.167 2.1756018258427 0.572061974167477 1.4942 0.8455 1054272 ACon1_001597 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O)cc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P22 compound treatment 1.333 1.47 1.7 0.5 0.588 0.57 0.813 0.821601825842697 0.334962213319486 1.5014 0.8248 1874510 ACon1_001598 CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC61CCC(C)CN6 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P23 compound treatment 2.6 2.74 2.09 2.261 2.35 1.43 2.333 2.3416018258427 0.586530664487742 2.3688 0.912 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2294 P24 compound treatment 4.077 4.21 2.32 4.5 4.59 1.7 1.0 1.0086018258427 0.411201009194237 2.5571 0.8804 1707947 ACon1_001600 CN1CCc2cc3OCOc3cc2C1C4OC(=O)c5c6OCOc6ccc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A01 compound treatment 0.167 0.305 0.41 -0.154 -0.0662 -0.06 0.661 0.669601825842697 0.272992710790277 0.3558 0.7195 3615211 ACon1_001601 COc1cc2CCN(C)C3Cc4ccc(O)c(O)c4-c(c1OC)c32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A02 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.0209 0.22 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A03 compound treatment 0.429 0.567 0.76 0.333 0.421 0.41 1.091 1.0996018258427 0.429570645988701 0.9206 0.9575 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A04 compound treatment 0.167 0.305 0.41 -0.125 -0.0372 -0.04 0.375 0.383601825842697 0.156392199452423 0.3047 0.696 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A05 compound treatment 0.125 0.263 0.35 -0.067 0.0208 0.02 0.375 0.383601825842697 0.156392199452423 0.3047 0.7915 3557487 ACon1_001605 CC1(O)CC2(CC1CCC23)CC(=O)C4C(CO)(CCCC34C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A06 compound treatment -0.111 0.0267 0.04 1.172 1.26 1.13 0.0 0.00860182584269665 0.00350691360733426 0.6734 0.5971 3615219 ACon1_001606 CCCCCC(=O)CC(O)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A07 compound treatment 0.286 0.424 0.57 0.1 0.188 0.18 0.125 0.133601825842697 0.0544686755556971 0.4634 0.7758 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A08 compound treatment 0.0 0.138 0.18 0.071 0.159 0.15 -0.111 -0.102398174157303 -0.041747131002812 0.171 0.7022 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A09 compound treatment 0.067 0.205 0.27 0.154 0.242 0.23 0.125 0.133601825842697 0.0544686755556971 0.3246 0.8912 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A10 compound treatment 0.375 0.513 0.69 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.5167 0.722 3615227 ACon1_001610 C[C@@]12CCC[C@@]3(C)C2[C@@H](C[C@@]4(CO4)[C@]3(O)CCc5ccoc5)OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A11 compound treatment 0.8 0.938 1.25 -0.125 -0.0372 -0.04 0.25 0.258601825842697 0.10543043750406 0.7638 0.6069 1088391 ACon1_001611 CC1=CC(=O)c2c(O)cccc2C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A12 compound treatment 2.25 2.39 2.01 0.0 0.0878 0.09 2.75 2.7586018258427 0.617787756398035 1.5654 0.7443 3615231 ACon1_001612 COC(/C=C/C(OC(=O)C)C(C)OC(=O)C)C(O)C1CC=CC(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A13 mock treatment -0.111 0.0267 0.04 -0.2 -0.112 -0.11 0.5 0.508601825842697 0.207353961400786 0.0776 0.3278 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A14 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.143 -0.134398174157303 -0.0547933420615929 0.0539 0.2756 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A15 compound treatment -0.125 0.0127 0.02 -0.684 -0.596 -0.58 -0.3 -0.291398174157303 -0.118801315068737 -0.3921 -0.665 3615235 ACon1_001613 OC1Cc2c(O)c3C(C(O)C(Oc3cc2OC1c4ccc(O)c(O)c4)c5ccc(O)c(O)c5)c6ccc(O)cc6O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A16 compound treatment 0.143 0.281 0.38 0.429 0.517 0.5 0.333 0.341601825842697 0.139269047437773 0.586 0.9144 3615238 ACon1_001614 CC(C)/C=C/C=C(\C)/CC/C=C(\C)/CCOc1c(O)cc2C(=O)NCc2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A17 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.28 0.768 3615241 ACon1_001615 C[C@@H]1O[C@@H](OC(=O)c2c(C)coc2C)[C@H](O)[C@H](O)[C@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A18 compound treatment 0.125 0.263 0.35 0.444 0.532 0.51 0.125 0.133601825842697 0.0544686755556971 0.5315 0.8495 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A19 compound treatment 0.125 0.263 0.35 -0.222 -0.134 -0.13 0.111 0.119601825842697 0.0487609582174805 0.1559 0.4129 3615250 ACon1_001617 OC1CCC(=O)c2c(O)cccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A20 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A21 compound treatment 0.0 0.138 0.18 -0.16 -0.0722 -0.07 0.0 0.00860182584269665 0.00350691360733426 0.0679 0.3451 3615252 ACon1_001619 OC(=O)CCCCCCC/C=C\CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A22 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 -0.143 -0.134398174157303 -0.0547933420615929 0.2037 0.6912 1018507 ACon1_001620 Oc1ccc(C=O)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A23 compound treatment -0.125 0.0127 0.02 0.833 0.921 0.89 0.125 0.133601825842697 0.0544686755556971 0.556 0.6223 3615257 ACon1_001621 CC(=O)OC(CCCCc1ccc(O)c(O)c1)CCc2ccc(O)c(O)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 A24 compound treatment 1.625 1.76 1.82 -0.125 -0.0372 -0.04 0.25 0.258601825842697 0.10543043750406 1.0891 0.5983 3559182 ACon1_001622 COc1cc(cc(OC)c1O)C2OC[C@@H]3[C@H](OC[C@H]23)c4cc(OC)c(O)c(OC)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B01 compound treatment 0.0 0.138 0.18 0.182 0.27 0.26 -0.054 -0.0453981741573034 -0.0185085675543585 0.2464 0.7698 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B02 compound treatment 0.143 0.281 0.38 0.25 0.338 0.33 -0.222 -0.213398174157303 -0.0870011756129582 0.3553 0.703 3615262 ACon1_001624 OCCCCCCCC=C(C(=O)O)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B03 compound treatment 0.0 0.138 0.18 0.1 0.188 0.18 0.0 0.00860182584269665 0.00350691360733426 0.2133 0.8242 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B04 compound treatment 0.143 0.281 0.38 0.25 0.338 0.33 0.75 0.758601825842697 0.309277485297512 0.5841 0.9966 3615266 ACon1_001626 CN1C(=O)c2ccccc2-n3c(nc4ccccc4c3=O)[C@]51O[C@H]5c6ccccc6 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B05 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 0.5 0.508601825842697 0.207353961400786 0.4958 0.814 3615270 ACon1_001627 COc1c(Cc2ccccc2O)c(O)c(Cc3ccccc3O)c(O)c1C(=O)CCc4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B06 compound treatment 0.04 0.178 0.24 0.556 0.644 0.62 0.125 0.133601825842697 0.0544686755556971 0.5285 0.7896 3615272 ACon1_001628 CCC(C)CC(C)/C=C\C1OC2=C(C(O)C1O)C(=O)OC2(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B07 compound treatment 0.625 0.763 1.02 -0.143 -0.0552 -0.05 0.875 0.883601825842697 0.360239247245874 0.7658 0.7073 3615275 ACon1_001629 CC(=CCCC(C)(O)C(O)Cc1cc(cc(CC=C(C)C)c1O)C(=O)O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B08 compound treatment 0.0 0.138 0.18 0.556 0.644 0.62 1.0 1.0086018258427 0.411201009194237 0.7036 0.9148 3054974 ACon1_001630 COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B09 compound treatment 0.0 0.138 0.18 -0.273 -0.185 -0.18 0.0 0.00860182584269665 0.00350691360733426 0.0048 0.0186 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B10 compound treatment 0.5 0.638 0.85 1.111 1.2 1.1 0.286 0.294601825842697 0.120107424945189 1.1979 0.8565 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B11 compound treatment 1.429 1.57 1.74 -0.143 -0.0552 -0.05 -0.143 -0.134398174157303 -0.0547933420615929 0.9415 0.5409 3559060 ACon1_001633 COc1cc2OC[C@@H]3Oc4c5C[C@H](Oc5ccc4C(=O)[C@]3(O)c2cc1OC)C(=C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B12 compound treatment 2.286 2.42 2.02 0.625 0.713 0.69 0.615 0.623601825842697 0.25423878239328 1.7101 0.7963 3076873 ACon1_001634 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c2ccc(O)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B13 mock treatment 0.167 0.305 0.41 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 0.1948 0.4744 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B14 mock treatment 0.143 0.281 0.38 -0.143 -0.0552 -0.05 -0.125 -0.116398174157303 -0.0474548483410286 0.1584 0.4147 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B15 compound treatment 0.143 0.281 0.38 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.3298 0.782 3615283 ACon1_001635 COc1cc(oc(=O)c1C)C(C)C=C(C)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B16 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.4 -0.391398174157303 -0.159570724627427 0.0012 0.0048 3615285 ACon1_001636 OC(=O)c1cc(O)c(O)c(O)c1c2c(O)c(O)c3oc(=O)c4cc(O)c(O)c5oc(=O)c2c3c45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B17 compound treatment 0.5 0.638 0.85 0.333 0.421 0.41 0.222 0.230601825842697 0.0940150028276267 0.7817 0.8233 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B18 compound treatment 0.286 0.424 0.57 0.125 0.213 0.21 0.125 0.133601825842697 0.0544686755556971 0.4774 0.7889 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B19 compound treatment 1.125 1.26 1.59 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.9183 0.575 3615295 ACon1_001639 COc1cc2c(cc1O)C(=O)CC3C(C)(C)C(=O)CCC32C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B20 compound treatment 0.125 0.263 0.35 0.444 0.532 0.51 0.222 0.230601825842697 0.0940150028276267 0.5543 0.8794 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B21 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 0.444 0.452601825842697 0.184523092047919 0.206 0.7896 3615299 ACon1_001641 COC1(C)C(O)C(=O)C(=C(Oc2cc(C)cc(O)c2C)C1=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B22 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.0315 0.3186 3615301 ACon1_001642 COc1cc(/C=C/COC2OC(CO)C(O)C(O)C2O)cc3C(CO)C(Oc31)c4ccc(OC)c(OC)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B23 compound treatment 0.8 0.938 1.25 0.091 0.179 0.17 -0.143 -0.134398174157303 -0.0547933420615929 0.792 0.6253 3615306 ACon1_001643 COc1cc2oc(cc(=O)c2c(OC)c1OC)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 B24 compound treatment 1.375 1.51 1.72 1.429 1.52 1.22 2.625 2.6336018258427 0.609090470949453 2.0461 0.9338 3558267 ACon1_001644 C[C@@]12CC[C@@H](O)C(=C)C2C[C@@H](CC1)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C01 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.1339 0.6493 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C02 compound treatment 0.5 0.638 0.85 0.143 0.231 0.22 0.25 0.258601825842697 0.10543043750406 0.6821 0.7685 3615312 ACon1_001646 OCC1OC(OCC2OC(OC(CCc3ccccc3)CC(=O)CCc4ccccc4)C(O)C(O)C2O)C(O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C03 compound treatment -0.333 -0.195 -0.26 -0.125 -0.0372 -0.04 0.111 0.119601825842697 0.0487609582174805 -0.1434 -0.5349 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C04 compound treatment 0.667 0.805 1.08 0.4 0.488 0.47 1.625 1.6336018258427 0.513550442571641 1.1903 0.9283 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C05 compound treatment 0.875 1.01 1.35 0.0 0.0878 0.09 0.5 0.508601825842697 0.207353961400786 0.9504 0.6926 3553387 ACon1_001649 CC(=O)OC1CC2C(C=C1C)C(C(CC2(C)O)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C06 compound treatment 0.5 0.638 0.85 0.6 0.688 0.67 1.125 1.1336018258427 0.43606180569142 1.1284 0.9675 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C07 compound treatment 0.333 0.471 0.63 -0.083 0.00483 0.0 0.7 0.708601825842697 0.288892780518166 0.5328 0.7695 3558295 ACon1_001651 CC(C)c1cc2CCC3C(C)(C)C[C@H](O)C[C@]3(C)c2cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C08 compound treatment 1.091 1.23 1.57 0.25 0.338 0.33 0.222 0.230601825842697 0.0940150028276267 1.1518 0.7153 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C09 compound treatment 1.727 1.86 1.85 0.7 0.788 0.76 -0.2 -0.191398174157303 -0.0780319055100464 1.4655 0.7306 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C10 compound treatment 1.727 1.86 1.85 0.167 0.255 0.25 0.0 0.00860182584269665 0.00350691360733426 1.2146 0.6496 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C11 mock treatment 0.111 0.249 0.33 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.1872 0.5626 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C12 mock treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 -0.2 -0.191398174157303 -0.0780319055100464 -0.0574 -0.2002 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C13 compound treatment 0.625 0.763 1.02 0.5 0.588 0.57 0.125 0.133601825842697 0.0544686755556971 0.9487 0.8116 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C14 compound treatment 0.375 0.513 0.69 0.5 0.588 0.57 0.0 0.00860182584269665 0.00350691360733426 0.7263 0.8153 3615331 ACon1_001656 CCCCCCCCC/C=C/CCCCC(=O)C1C(=O)CCC(O)C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C15 mock treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 -0.25 -0.241398174157303 -0.0984166102893915 -0.1377 -0.7399 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C16 mock treatment 0.222 0.36 0.48 -0.333 -0.245 -0.24 0.111 0.119601825842697 0.0487609582174805 0.1687 0.3133 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C17 compound treatment 0.111 0.249 0.33 -0.156 -0.0682 -0.07 -0.222 -0.213398174157303 -0.0870011756129582 0.1036 0.2961 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C18 compound treatment 0.25 0.388 0.52 0.8 0.888 0.86 0.0 0.00860182584269665 0.00350691360733426 0.7976 0.7945 3615339 ACon1_001658 CC(C)/C=C/C=C(\C)/CCC\C(=C\COc1c(O)cc2C(=O)NCc2c1O)\C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C19 compound treatment -0.043 0.0947 0.13 0.077 0.165 0.16 0.091 0.0996018258426967 0.0406070763057424 0.1887 0.9083 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C20 compound treatment 2.8 2.94 2.13 0.538 0.626 0.61 0.111 0.119601825842697 0.0487609582174805 1.6079 0.7258 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C21 compound treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 -0.0231 -0.183 3558893 ACon1_001661 Oc1ccc(CCNC(=O)/C=C/c2ccc(O)c(O)c2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C22 compound treatment -0.364 -0.226 -0.3 0.091 0.179 0.17 0.1 0.108601825842697 0.0442763231660246 -0.0491 -0.1398 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C23 compound treatment 0.222 0.36 0.48 -0.111 -0.0232 -0.02 -0.167 -0.158398174157303 -0.0645780003556786 0.2274 0.4682 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 C24 compound treatment 5.5 5.64 2.46 7.333 7.42 1.85 -0.273 -0.264398174157303 -0.10779357448789 2.4233 0.7878 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D01 compound treatment -0.286 -0.148 -0.2 2.556 2.64 1.48 1.556 1.5646018258427 0.504506474569214 1.0307 0.6543 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D02 compound treatment 0.143 0.281 0.38 0.286 0.374 0.36 0.286 0.294601825842697 0.120107424945189 0.495 0.9251 3615355 ACon1_001666 O[C@@H]1CC(=O)c2cccc(O)c2[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D03 compound treatment 0.429 0.567 0.76 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.5684 0.7197 3615359 ACon1_001667 OCCCCC/C=C\C/C=C\C(O)CC1CCC(CC(=O)O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D04 compound treatment 0.778 0.916 1.22 0.0 0.0878 0.09 -0.182 -0.173398174157303 -0.0706934117894821 0.715 0.5818 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D05 compound treatment 3.375 3.51 2.23 2.0 2.09 1.37 0.0 0.00860182584269665 0.00350691360733426 2.081 0.7952 3615365 ACon1_001669 Cc1cc(O)c2c(=O)c3c(cc(O)cc3oc2c1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D06 compound treatment 0.308 0.446 0.6 0.333 0.421 0.41 0.111 0.119601825842697 0.0487609582174805 0.6074 0.8396 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D07 compound treatment 2.5 2.64 2.07 2.9 2.99 1.53 1.25 1.2586018258427 0.458373540044795 2.3426 0.8963 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D08 compound treatment 0.25 0.388 0.52 2.0 2.09 1.37 0.727 0.735601825842697 0.299900521099013 1.2649 0.8446 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D09 compound treatment 1.643 1.78 1.82 0.182 0.27 0.26 1.308 1.3166018258427 0.467972455042919 1.4738 0.7754 3615375 ACon1_001673 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D10 compound treatment 4.111 4.25 2.33 1.5 1.59 1.24 3.636 3.6446018258427 0.667359727743184 2.4448 0.8991 3559785 ACon1_001674 COc1ccc(cc1)C2CC(=O)c3c(O)c(CC=C(C)C)c(O)cc3O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D11 mock treatment 0.333 0.471 0.63 -0.286 -0.198 -0.19 0.2 0.208601825842697 0.0850457327247149 0.3016 0.4547 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D12 mock treatment -0.2 -0.0623 -0.08 -0.176 -0.0882 -0.09 -0.333 -0.324398174157303 -0.132255220223104 -0.1737 -0.9755 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D13 compound treatment 0.333 0.471 0.63 0.417 0.505 0.49 0.111 0.119601825842697 0.0487609582174805 0.6736 0.8439 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D14 compound treatment 0.125 0.263 0.35 0.429 0.517 0.5 0.125 0.133601825842697 0.0544686755556971 0.5231 0.8523 3615378 ACon1_001676 CCCCCCc1cc(O)c(C)c(OC(=O)C)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D15 mock treatment -0.027 0.111 0.15 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.0032 -0.0149 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D16 mock treatment 0.125 0.263 0.35 0.286 0.374 0.36 0.125 0.133601825842697 0.0544686755556971 0.4432 0.8737 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D17 compound treatment 1.1 1.24 1.58 0.077 0.165 0.16 -0.222 -0.213398174157303 -0.0870011756129582 0.9535 0.5999 3615380 ACon1_001677 COc1cc(oc(=O)c1C)C(C)CC(C)(O)CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D18 compound treatment 0.727 0.865 1.16 0.643 0.731 0.71 0.0 0.00860182584269665 0.00350691360733426 1.0779 0.7953 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D19 compound treatment 1.308 1.45 1.68 1.882 1.97 1.35 0.7 0.708601825842697 0.288892780518166 1.9164 0.8809 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D20 compound treatment -0.333 -0.195 -0.26 -0.538 -0.45 -0.44 -0.1 -0.0913981741573034 -0.037262495951356 -0.4239 -0.8321 3615386 ACon1_001680 COc1ccc(/C=C/c2cc(OC)cc(O)c2CC=C(C)C)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D21 compound treatment 0.333 0.471 0.63 0.111 0.199 0.19 -0.077 -0.0683981741573033 -0.0278855317528573 0.4583 0.6959 3615390 ACon1_001681 CC/C=C\CC/1C(=O)C=C\C1=C\CCCCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D22 compound treatment 1.533 1.67 1.78 0.111 0.199 0.19 2.8 2.8086018258427 0.621124280706909 1.4984 0.79 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D23 compound treatment -0.737 -0.599 -0.8 -0.167 -0.0792 -0.08 4.846 4.8546018258427 0.71328085309203 -0.095 -0.0883 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 D24 compound treatment 5.933 6.07 2.49 5.765 5.85 1.78 2.1 2.1086018258427 0.56583064719889 2.7892 0.8971 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E01 mock treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 -0.4 -0.391398174157303 -0.159570724627427 -0.1081 -0.5073 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E02 mock treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.222 -0.213398174157303 -0.0870011756129582 -0.019 -0.0785 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E03 compound treatment 0.0 0.138 0.18 2.619 2.71 1.49 0.111 0.119601825842697 0.0487609582174805 0.9942 0.6622 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E04 compound treatment 0.286 0.424 0.57 0.125 0.213 0.21 0.375 0.383601825842697 0.156392199452423 0.5363 0.8613 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E05 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 3557658 ACon1_001687 COc1c(oc2cc(O)cc(O)c2c1=O)c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E06 compound treatment 0.125 0.263 0.35 0.6 0.688 0.67 0.1 0.108601825842697 0.0442763231660246 0.6128 0.8125 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E07 compound treatment -0.25 -0.112 -0.15 0.25 0.338 0.33 0.25 0.258601825842697 0.10543043750406 0.1631 0.4348 3552666 ACon1_001689 C[C@@H]1C[C@H]2OCC3=CCC[C@@H]([C@@]23CO)[C@]1(CC(O)c4ccoc4)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E08 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.1015 0.5502 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E09 mock treatment -0.111 0.0267 0.04 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0018 0.0363 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E10 mock treatment 0.125 0.263 0.35 -0.417 -0.329 -0.32 -0.036 -0.0273981741573033 -0.0111700738337943 0.0123 0.0259 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E11 compound treatment 0.25 0.388 0.52 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.4124 0.7459 3615414 ACon1_001691 CC(C)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E12 compound treatment 1.375 1.51 1.72 0.0 0.0878 0.09 0.25 0.258601825842697 0.10543043750406 1.1003 0.6395 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E13 compound treatment 0.0 0.138 0.18 0.5 0.588 0.57 1.0 1.0086018258427 0.411201009194237 0.6723 0.9261 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E14 compound treatment 0.143 0.281 0.38 -0.467 -0.379 -0.37 1.625 1.6336018258427 0.513550442571641 0.3012 0.4101 3615420 ACon1_001694 CC1CCC2(C)C(CC(O)C(O)C2(O)CO)C1(C)CCc3ccoc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E15 compound treatment -0.25 -0.112 -0.15 -0.308 -0.22 -0.21 -0.2 -0.191398174157303 -0.0780319055100464 -0.2548 -0.9362 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E16 compound treatment 0.0 0.138 0.18 0.556 0.644 0.62 0.286 0.294601825842697 0.120107424945189 0.5355 0.8102 3615425 ACon1_001696 CCCCCC[C@H](O)/C=C/CC1=C(O)CC[C@H](O)C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E17 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E18 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.062 -0.0533981741573034 -0.0217701203190537 0.0463 0.5181 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E19 compound treatment -0.3 -0.162 -0.22 -0.3 -0.212 -0.21 -0.3 -0.291398174157303 -0.118801315068737 -0.3125 -0.9718 3558102 ACon1_001697 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E20 compound treatment -0.3 -0.162 -0.22 -0.273 -0.185 -0.18 0.0 0.00860182584269665 0.00350691360733426 -0.2268 -0.8056 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E21 compound treatment -0.143 -0.00531 -0.01 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.0771 -0.5922 3615429 ACon1_001699 OC(CCc1ccc(O)c(O)c1)CC(=O)CCc2ccc(O)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E22 compound treatment 0.1 0.238 0.32 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.1823 0.5359 3559178 ACon1_001700 CC1(CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21)OC(=O)/C=C/c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E23 compound treatment 2.875 3.01 2.14 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 1.2555 0.5848 3615432 ACon1_001701 CC(=O)NC(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 E24 compound treatment -0.125 0.0127 0.02 1.0 1.09 1.05 0.0 0.00860182584269665 0.00350691360733426 0.62 0.5885 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F01 mock treatment -0.046 0.0917 0.12 -0.333 -0.245 -0.24 -0.125 -0.116398174157303 -0.0474548483410286 -0.0937 -0.3453 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F02 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F03 compound treatment 0.0 0.138 0.18 0.333 0.421 0.41 0.5 0.508601825842697 0.207353961400786 0.4612 0.9358 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F04 compound treatment -0.286 -0.148 -0.2 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 -0.1515 -0.7433 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F05 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.3268 0.6207 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F06 compound treatment 0.143 0.281 0.38 0.125 0.213 0.21 0.154 0.162601825842697 0.0662918043277173 0.3739 0.8631 3554104 ACon1_001706 CCC(C)(NC(=O)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)N)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F07 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 0.1809 0.8718 3615443 ACon1_001707 COc1cc(O)c2c(=O)oc(/C=C/C(=O)O)cc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F08 compound treatment -0.222 -0.0843 -0.11 0.083 0.171 0.17 0.1 0.108601825842697 0.0442763231660246 0.056 0.2732 3559796 ACon1_001708 CC(=O)OC1CCC2(C)C(CC[C@@H]3[C@@H]2CCC4(C)C(CCC34O)C5=CC(=O)OC5)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F09 mock treatment 0.111 0.249 0.33 -0.182 -0.0942 -0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.0825 0.23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F10 mock treatment -0.125 0.0127 0.02 -0.2 -0.112 -0.11 -0.143 -0.134398174157303 -0.0547933420615929 -0.0845 -0.6884 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F11 compound treatment 1.625 1.76 1.82 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 1.1622 0.6361 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F12 compound treatment 0.857 0.995 1.33 2.0 2.09 1.37 1.222 1.2306018258427 0.453575794930475 1.8221 0.9276 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F13 compound treatment -0.111 0.0267 0.04 -0.267 -0.179 -0.17 -0.286 -0.277398174157303 -0.11309359773052 -0.1449 -0.6893 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F14 compound treatment 0.286 0.424 0.57 7.636 7.72 1.86 -0.1 -0.0913981741573034 -0.037262495951356 1.3796 0.7093 3615454 ACon1_001712 CC1CCC2C(C)(C)CCCC2(C)C1(O)C/C=C(\CCOC(=O)C)/C=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F15 compound treatment 0.286 0.424 0.57 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.5179 0.7918 3615457 ACon1_001713 CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F16 compound treatment -0.143 -0.00531 -0.01 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.0927 -0.5898 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F17 mock treatment -0.125 0.0127 0.02 0.143 0.231 0.22 -0.333 -0.324398174157303 -0.132255220223104 0.0625 0.2401 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F18 mock treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 0.125 0.133601825842697 0.0544686755556971 0.0471 0.1897 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F19 compound treatment 0.25 0.388 0.52 2.056 2.14 1.39 0.125 0.133601825842697 0.0544686755556971 1.1303 0.7638 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F20 compound treatment 0.0 0.138 0.18 0.375 0.463 0.45 0.25 0.258601825842697 0.10543043750406 0.4259 0.8589 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F21 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 0.571 0.579601825842697 0.236300242187456 0.152 0.4496 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F22 compound treatment 0.059 0.197 0.26 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.2291 0.8163 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F23 compound treatment 0.125 0.263 0.35 0.5 0.588 0.57 0.625 0.633601825842697 0.258315723349149 0.6805 0.9492 3615473 ACon1_001719 CCCCCCCCC#CC#C/C=C/CCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 F24 compound treatment 2.571 2.71 2.08 1.286 1.37 1.17 3.125 3.1336018258427 0.64105640210064 2.2488 0.9089 3615477 ACon1_001720 COc1cc(nc(/C=N/O)c1SC)c2ccccn2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G01 compound treatment 0.143 0.281 0.38 0.125 0.213 0.21 0.625 0.633601825842697 0.258315723349149 0.4847 0.9695 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G02 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.3798 0.7192 3615484 ACon1_001722 CC1OC(Oc2ccc(cc2)c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)C(O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G03 mock treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.009 -0.2243 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G04 mock treatment -0.111 0.0267 0.04 -0.2 -0.112 -0.11 -0.2 -0.191398174157303 -0.0780319055100464 -0.0872 -0.6297 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G05 compound treatment 0.375 0.513 0.69 0.222 0.31 0.3 -0.111 -0.102398174157303 -0.041747131002812 0.5448 0.7271 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G06 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.0456 0.2133 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G07 compound treatment 1.778 1.92 1.87 0.333 0.421 0.41 0.111 0.119601825842697 0.0487609582174805 1.3436 0.7015 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G08 compound treatment 0.636 0.774 1.03 0.923 1.01 0.98 0.222 0.230601825842697 0.0940150028276267 1.2165 0.8525 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G09 compound treatment 1.444 1.58 1.75 0.923 1.01 0.98 0.444 0.452601825842697 0.184523092047919 1.6793 0.8357 3559858 ACon1_001727 CCCCC[C@H](O)[C@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G10 compound treatment 2.8 2.94 2.13 0.455 0.543 0.53 1.727 1.7356018258427 0.526158149729389 1.8371 0.8142 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G11 compound treatment 0.636 0.774 1.03 0.111 0.199 0.19 0.588 0.596601825842697 0.243231041812433 0.8487 0.786 3557471 ACon1_001729 COC(=O)c1cccc2oc3cc(C)cc(O)c3c(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G12 compound treatment 2.2 2.34 2.0 1.444 1.53 1.22 0.846 0.854601825842697 0.348416118473854 2.0602 0.8704 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G13 compound treatment 0.0 0.138 0.18 -0.286 -0.198 -0.19 0.0 0.00860182584269665 0.00350691360733426 -0.0025 -0.0094 3615503 ACon1_001731 CCCCCCCCCCCCCCCC(=O)CCO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G14 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0356 -0.206 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G15 compound treatment -0.1 0.0377 0.05 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.0191 -0.2447 3615506 ACon1_001733 Cc1ccc(c(O)c1)C(O)(CO)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G16 compound treatment 0.273 0.411 0.55 -0.091 -0.00317 0.0 -0.125 -0.116398174157303 -0.0474548483410286 0.2878 0.5223 3615508 ACon1_001734 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(O)c2)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G17 compound treatment 0.286 0.424 0.57 0.2 0.288 0.28 0.222 0.230601825842697 0.0940150028276267 0.5422 0.8496 3615509 ACon1_001735 COc1cccc2C(=O)c3c(C(O)c12)c(SCC(NC(=O)C)C(=O)O)cc4C(O)C(C)CC(=O)c43 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G18 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.0985 0.4372 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G19 mock treatment 0.25 0.388 0.52 -0.4 -0.312 -0.3 -0.25 -0.241398174157303 -0.0984166102893915 0.0679 0.1116 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G20 mock treatment -0.143 -0.00531 -0.01 -0.4 -0.312 -0.3 -0.222 -0.213398174157303 -0.0870011756129582 -0.2288 -0.7274 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G21 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.4468 0.647 2106469 ACon1_001737 COc1ccc2ccc(=O)oc2c1C(O)C(O)C(=C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G22 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 0.0 0.00860182584269665 0.00350691360733426 0.2815 0.7997 3615514 ACon1_001738 COC1=CC(=O)OC1C(O)C(O)C(OC(=O)C)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G23 compound treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 0.571 0.579601825842697 0.236300242187456 0.0556 0.1955 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 G24 compound treatment 1.0 1.14 1.52 -0.364 -0.276 -0.27 1.091 1.0996018258427 0.429570645988701 0.9717 0.6062 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H01 compound treatment 0.333 0.471 0.63 1.083 1.17 1.09 -0.556 -0.547398174157303 -0.223171003538984 0.8639 0.6757 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H02 compound treatment 0.333 0.471 0.63 -0.286 -0.198 -0.19 0.0 0.00860182584269665 0.00350691360733426 0.2545 0.3869 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H03 mock treatment 0.0 0.138 0.18 -0.429 -0.341 -0.33 0.0 0.00860182584269665 0.00350691360733426 -0.0824 -0.218 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H04 mock treatment -0.125 0.0127 0.02 -0.286 -0.198 -0.19 -0.25 -0.241398174157303 -0.0984166102893915 -0.1578 -0.7295 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H05 compound treatment 0.111 0.249 0.33 -0.1 -0.0122 -0.01 -0.222 -0.213398174157303 -0.0870011756129582 0.1349 0.3923 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H06 compound treatment 1.5 1.64 1.77 1.0 1.09 1.05 0.455 0.463601825842697 0.189007727099375 1.7383 0.841 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H07 compound treatment 1.909 2.05 1.91 1.45 1.54 1.23 0.444 0.452601825842697 0.184523092047919 1.919 0.8417 2060370 ACon1_001745 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5c(OC)cc4c3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H08 compound treatment 1.182 1.32 1.62 2.214 2.3 1.42 0.333 0.341601825842697 0.139269047437773 1.8357 0.8502 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H09 compound treatment 1.714 1.85 1.85 0.222 0.31 0.3 2.154 2.1626018258427 0.570871467352535 1.5703 0.8019 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H10 compound treatment 10.6 10.7 2.7 1.125 1.21 1.11 4.083 4.0916018258427 0.686529052109603 2.5931 0.8657 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H11 compound treatment -0.717 -0.579 -0.77 4.545 4.63 1.7 438.032 438.040601825843 1.03698018787268 1.133 0.5303 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H12 compound treatment -0.241 -0.103 -0.14 -0.5 -0.412 -0.4 -0.071 -0.0623981741573033 -0.0254393671793359 -0.3248 -0.7678 3615541 ACon1_001750 CCCC1=CC(=O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H13 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 -0.2 -0.191398174157303 -0.0780319055100464 0.1369 0.3787 3558466 ACon1_001751 O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H14 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.231 -0.222398174157303 -0.0906704224732404 0.103 0.4638 3615544 ACon1_001752 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@]41CCC5(COC(O)C5)O4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H15 compound treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 0.625 0.633601825842697 0.258315723349149 0.3311 0.7569 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H16 compound treatment 0.125 0.263 0.35 -0.4 -0.312 -0.3 0.0 0.00860182584269665 0.00350691360733426 0.0302 0.0653 3615551 ACon1_001754 COc1cc2C[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)C)c4cc5OCOc5cc4-c2c(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H17 compound treatment 0.091 0.229 0.31 0.0 0.0878 0.09 0.2 0.208601825842697 0.0850457327247149 0.2747 0.8362 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H18 compound treatment 0.1 0.238 0.32 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 0.1837 0.5781 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H19 mock treatment -0.075 0.0627 0.08 -0.3 -0.212 -0.21 -0.1 -0.0913981741573034 -0.037262495951356 -0.0917 -0.4078 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H20 mock treatment 0.0 0.138 0.18 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 0.0556 0.2709 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H21 compound treatment 0.091 0.229 0.31 0.083 0.171 0.17 0.0 0.00860182584269665 0.00350691360733426 0.274 0.7883 3615562 ACon1_001757 CC1CCC2C(C)(C=O)C(O)CCC2(C)C1CC/C(=C\C(=O)O)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H22 compound treatment 2.333 2.47 2.03 0.417 0.505 0.49 -0.133 -0.124398174157303 -0.0507164011057238 1.4245 0.6823 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H23 compound treatment 1.273 1.41 1.67 0.2 0.288 0.28 0.857 0.865601825842697 0.35290075352531 1.3278 0.7685 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 H24 compound treatment 1.444 1.58 1.75 16.545 16.6 2.04 -0.037 -0.0283981741573033 -0.0115777679293812 2.1788 0.8115 1055133 ACon1_001760 COc1ccc2C(OC(=O)c2c1OC)C3N(C)CCc4cc5OCOc5c(OC)c34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I01 compound treatment 0.2 0.338 0.45 0.429 0.517 0.5 0.2 0.208601825842697 0.0850457327247149 0.5986 0.8813 3615574 ACon1_001761 CNC1CCC23CC34CCC5(C)C(C(C)N(C)C(=O)C)C(O)CC5(C)C4CCC2C1=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I02 compound treatment 0.143 0.281 0.38 0.541 0.629 0.61 1.308 1.3166018258427 0.467972455042919 0.8384 0.9809 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I03 compound treatment -0.333 -0.195 -0.26 -0.077 0.0108 0.01 0.0 0.00860182584269665 0.00350691360733426 -0.1427 -0.5459 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I04 compound treatment -0.2 -0.0623 -0.08 1.889 1.98 1.35 0.444 0.452601825842697 0.184523092047919 0.8363 0.6138 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I05 mock treatment -0.042 0.0957 0.13 -0.3 -0.212 -0.21 0.0 0.00860182584269665 0.00350691360733426 -0.0427 -0.1766 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I06 mock treatment -0.286 -0.148 -0.2 -0.094 -0.00617 -0.01 0.333 0.341601825842697 0.139269047437773 -0.0375 -0.1547 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I07 compound treatment -0.222 -0.0843 -0.11 -0.417 -0.329 -0.32 -0.222 -0.213398174157303 -0.0870011756129582 -0.2993 -0.8574 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I08 compound treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0802 0.811 3615588 ACon1_001766 C[C@H]1[C@H](O)C=CC2=CC(=O)[C@@](O)(C[C@]12C)C(=C)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I09 compound treatment -0.125 0.0127 0.02 0.222 0.31 0.3 0.0 0.00860182584269665 0.00350691360733426 0.185 0.6157 3554244 ACon1_001767 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I10 compound treatment 0.111 0.249 0.33 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.1631 0.4844 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I11 compound treatment 0.143 0.281 0.38 0.857 0.945 0.91 0.0 0.00860182584269665 0.00350691360733426 0.7468 0.7553 3555007 ACon1_001769 COc1cc(OC)c2c(O)c3C(=O)CC(C)(O)Oc3cc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I12 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.4805 0.693 3615597 ACon1_001770 COC1OC(=O)C(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43CO4)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I13 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.154 -0.145398174157303 -0.0592779771130488 -0.0186 -0.0747 3615600 ACon1_001771 COc1ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I14 compound treatment 0.0 0.138 0.18 -0.56 -0.472 -0.46 -0.227 -0.218398174157303 -0.0890396460908927 -0.2091 -0.4175 3615602 ACon1_001772 COc1cc(O)c-2c(CCc3cc(O)c(OC)cc32)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I15 compound treatment -0.2 -0.0623 -0.08 -0.077 0.0108 0.01 0.0 0.00860182584269665 0.00350691360733426 -0.04 -0.4762 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I16 compound treatment -0.125 0.0127 0.02 0.75 0.838 0.81 0.286 0.294601825842697 0.120107424945189 0.5475 0.6675 3615608 ACon1_001774 CC1(C)C2CC[C@]3(C[C@H]4CC[C@H]3[C@@]52CC[C@@]1(O)OC5)CC4(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I17 compound treatment 0.059 0.197 0.26 -0.222 -0.134 -0.13 -0.065 -0.0563981741573034 -0.0229932026058144 0.0635 0.2159 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I18 compound treatment -0.125 0.0127 0.02 2.625 2.71 1.49 0.0 0.00860182584269665 0.00350691360733426 0.8721 0.5852 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I19 compound treatment -0.125 0.0127 0.02 0.4 0.488 0.47 0.444 0.452601825842697 0.184523092047919 0.389 0.7667 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I20 compound treatment -0.3 -0.162 -0.22 -0.2 -0.112 -0.11 -0.111 -0.102398174157303 -0.041747131002812 -0.2121 -0.8614 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I21 mock treatment -0.286 -0.148 -0.2 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 -0.1593 -0.7744 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I22 mock treatment -0.111 0.0267 0.04 0.143 0.231 0.22 -0.25 -0.241398174157303 -0.0984166102893915 0.0928 0.3761 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I23 compound treatment 0.875 1.01 1.35 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.9026 0.6591 3615618 ACon1_001779 COc1cc(CCC(=O)O)oc(=O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 I24 compound treatment 0.333 0.471 0.63 0.167 0.255 0.25 0.0 0.00860182584269665 0.00350691360733426 0.5078 0.7513 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J01 compound treatment 0.0 0.138 0.18 0.091 0.179 0.17 -0.15 -0.141398174157303 -0.0576472007307012 0.173 0.6673 3615624 ACon1_001781 CC(=CCc1c(O)ccc2cc(O)c(=O)oc12)COC3OC(CO)C(O)C(O)C3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J02 compound treatment 0.143 0.281 0.38 0.083 0.171 0.17 0.818 0.826601825842697 0.337000683797421 0.5067 0.9546 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J03 compound treatment 0.143 0.281 0.38 -0.049 0.0388 0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.2109 0.555 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J04 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 0.75 0.758601825842697 0.309277485297512 0.3744 0.7679 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J05 mock treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.222 -0.213398174157303 -0.0870011756129582 -0.0346 -0.1347 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J06 mock treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 0.286 0.294601825842697 0.120107424945189 0.1448 0.6401 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J07 compound treatment 0.0 0.138 0.18 -0.167 -0.0792 -0.08 -0.111 -0.102398174157303 -0.041747131002812 0.0379 0.1861 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J08 compound treatment 0.625 0.763 1.02 1.444 1.53 1.22 0.222 0.230601825842697 0.0940150028276267 1.3498 0.8457 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J09 compound treatment -0.556 -0.418 -0.56 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 -0.3677 -0.6544 3557709 ACon1_001787 COc1cc(cc(OC)c1O)C2C(COC3OC(CO)C(O)C(O)C3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J10 compound treatment 0.625 0.763 1.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.6398 0.6253 3559803 ACon1_001788 CC12CC[C@H]3C(CCC4(O)CC(O)CCC34O)C2(O)CCC1C5=CC(=O)OC5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J11 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.0205 0.3034 3559166 ACon1_001789 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5ccc4c3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J12 compound treatment 1.714 1.85 1.85 0.857 0.945 0.91 6.0 6.0086018258427 0.74401269841044 2.0252 0.9235 3615637 ACon1_001790 O[C@@H]1CO[C@@H](OC(CCc2ccc(O)cc2)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J13 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.467 -0.458398174157303 -0.186886229031749 0.0475 0.1721 3557350 ACon1_001791 C[C@@H]1CC(=O)c2c(C1)ccc3C(=O)c4c(O)cccc4C(=O)c32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J14 compound treatment 0.111 0.249 0.33 -0.031 0.0568 0.06 0.1 0.108601825842697 0.0442763231660246 0.2493 0.7334 3615642 ACon1_001792 CC1(CCCC2(C)C3CCC(=C)C(C=C)C3CCC12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J15 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.5139 0.5989 3615644 ACon1_001793 Cc1cc2c(CO)cc(SCC(O)C(=O)O)cc2o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J16 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 3615646 ACon1_001794 OCC1OC(Oc2c(O)cccc2COC(=O)C3(O)C=CCCC3=O)C(O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J17 compound treatment 0.143 0.281 0.38 -0.25 -0.162 -0.16 -0.222 -0.213398174157303 -0.0870011756129582 0.0757 0.1821 3615649 ACon1_001795 OC(CNC(=O)/C=C/c1ccc(O)cc1)c2ccc(O)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J18 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.375 0.383601825842697 0.156392199452423 0.4386 0.8004 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J19 compound treatment 0.714 0.852 1.14 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.7705 0.6673 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J20 compound treatment 0.75 0.888 1.19 2.0 2.09 1.37 0.25 0.258601825842697 0.10543043750406 1.5385 0.8465 3615662 ACon1_001798 CC1OC(Oc2cc(O)c3c(=O)cc(oc3c2C4OC(CO)C(O)C(O)C4O)c5ccc(O)cc5)C(O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J21 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.0581 0.3003 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J22 mock treatment -0.25 -0.112 -0.15 -0.375 -0.287 -0.28 -0.125 -0.116398174157303 -0.0474548483410286 -0.2746 -0.8594 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J23 compound treatment 0.571 0.709 0.95 -0.111 -0.0232 -0.02 0.143 0.151601825842697 0.0618071692762614 0.5697 0.5999 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 J24 compound treatment 2.571 2.71 2.08 0.833 0.921 0.89 5.429 5.4376018258427 0.729983848520258 2.1392 0.8984 3615667 ACon1_001800 COc1ccc2nccc(C(O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K01 compound treatment 0.375 0.513 0.69 2.375 2.46 1.45 0.0 0.00860182584269665 0.00350691360733426 1.2336 0.7701 3615669 ACon1_001801 CCN1CC2(COC)CCC(O)C3(C4CC5C(O)C4C(O)(CC5OC)C6C(OC)C32)C61 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K02 compound treatment 0.333 0.471 0.63 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.3739 0.5911 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K03 compound treatment 0.429 0.567 0.76 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.4414 0.576 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K04 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.28 0.768 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K05 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.047 0.5506 3555002 ACon1_001805 COc1cc(oc(=O)c1)[C@H](Cc2ccccc2)NC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K06 compound treatment -0.125 0.0127 0.02 0.231 0.319 0.31 0.222 0.230601825842697 0.0940150028276267 0.2423 0.7498 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K07 mock treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.2277 0.6262 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K08 mock treatment -0.222 -0.0843 -0.11 -0.1 -0.0122 -0.01 -0.222 -0.213398174157303 -0.0870011756129582 -0.1221 -0.8547 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K09 compound treatment 0.222 0.36 0.48 -0.455 -0.367 -0.36 0.125 0.133601825842697 0.0544686755556971 0.1038 0.1728 3553885 ACon1_001807 CC1(CC(=O)O)CCC2(O1)C(=CCC3C(C)(C)C(O)CCC32C)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K10 compound treatment 0.1 0.238 0.32 0.889 0.977 0.95 0.25 0.258601825842697 0.10543043750406 0.7904 0.7878 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K11 compound treatment 1.625 1.76 1.82 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 1.1295 0.6207 3558491 ACon1_001809 COc1cc(ccc1O)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K12 compound treatment 1.667 1.8 1.83 -0.143 -0.0552 -0.05 2.111 2.1196018258427 0.566870198119788 1.3543 0.7058 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K13 compound treatment 0.105 0.243 0.32 0.0 0.0878 0.09 -0.286 -0.277398174157303 -0.11309359773052 0.1711 0.4834 3557476 ACon1_001811 OCC1OC(C(O)C(O)C1O)c2c(O)c(C3OCC(O)C(O)C3O)c4oc(cc(=O)c4c2O)c5ccc(O)cc5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K14 compound treatment 0.143 0.281 0.38 -0.375 -0.287 -0.28 -0.125 -0.116398174157303 -0.0474548483410286 0.0287 0.0611 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K15 mock treatment 0.857 0.995 1.33 -0.111 -0.0232 -0.02 0.125 0.133601825842697 0.0544686755556971 0.7862 0.5907 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K16 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.1103 0.5078 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K17 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.06 -0.0513981741573033 -0.0209547321278799 0.0812 0.4352 3615697 ACon1_001813 CC(=CCc1cc(CC(N)C(=O)O)ccc1O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K18 compound treatment 0.125 0.263 0.35 0.3 0.388 0.38 0.625 0.633601825842697 0.258315723349149 0.5687 0.9884 3615699 ACon1_001814 Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c(O)c1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K19 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1012497 ACon1_001815 NC(Cc1c[nH]c2ccccc12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K20 compound treatment -0.04 0.0977 0.13 -0.3 -0.212 -0.21 0.0 0.00860182584269665 0.00350691360733426 -0.0412 -0.1692 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K21 compound treatment -0.3 -0.162 -0.22 -0.364 -0.276 -0.27 -0.083 -0.0743981741573033 -0.0303316963263787 -0.2972 -0.8596 3615703 ACon1_001817 COC(CCc1ccc(O)c(O)c1)CC(=O)CCc2ccc(O)c(O)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K22 compound treatment 0.7 0.838 1.12 0.647 0.735 0.71 0.125 0.133601825842697 0.0544686755556971 1.0888 0.8199 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K23 mock treatment -0.111 0.0267 0.04 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.068 -0.4224 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 K24 mock treatment -0.2 -0.0623 -0.08 -0.182 -0.0942 -0.09 0.111 0.119601825842697 0.0487609582174805 -0.0726 -0.5466 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L01 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 0.1 0.108601825842697 0.0442763231660246 0.3207 0.8485 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L02 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.1051 0.4765 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L03 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 3615714 ACon1_001821 COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1Cc3ccccc3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L04 compound treatment 0.111 0.249 0.33 -0.2 -0.112 -0.11 -0.4 -0.391398174157303 -0.159570724627427 0.0371 0.0965 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L05 compound treatment -0.222 -0.0843 -0.11 0.5 0.588 0.57 -0.1 -0.0913981741573034 -0.037262495951356 0.242 0.4163 3615720 ACon1_001823 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C=C3CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L06 compound treatment 0.182 0.32 0.43 0.667 0.755 0.73 0.3 0.308601825842697 0.125815142283405 0.7413 0.8661 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L07 mock treatment -0.333 -0.195 -0.26 -0.364 -0.276 -0.27 -0.222 -0.213398174157303 -0.0870011756129582 -0.3554 -0.9261 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L08 mock treatment -0.143 -0.00531 -0.01 -0.4 -0.312 -0.3 0.222 0.230601825842697 0.0940150028276267 -0.1243 -0.3927 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L09 compound treatment 0.813 0.951 1.27 0.818 0.906 0.88 0.455 0.463601825842697 0.189007727099375 1.3492 0.8673 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L10 compound treatment 0.818 0.956 1.28 0.714 0.802 0.78 0.636 0.644601825842697 0.262800358400605 1.3376 0.8812 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L11 compound treatment -0.4 -0.262 -0.35 -0.455 -0.367 -0.36 -0.077 -0.0683981741573033 -0.0278855317528573 -0.4238 -0.8474 3615725 ACon1_001827 COC(=O)C(NC(=O)c1cccc(NC=O)c1O)C(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L12 compound treatment 3.222 3.36 2.2 -0.222 -0.134 -0.13 -0.082 -0.0733981741573033 -0.0299240022307918 1.1804 0.5345 3615727 ACon1_001828 Cc1cc2C(=O)OC(c2c(O)c1)c3c(O)cccc3O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L13 compound treatment 0.556 0.694 0.93 0.0 0.0878 0.09 0.455 0.463601825842697 0.189007727099375 0.6936 0.73 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L14 compound treatment 0.2 0.338 0.45 -0.1 -0.0122 -0.01 -0.1 -0.0913981741573034 -0.037262495951356 0.2323 0.5127 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L15 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.25 -0.241398174157303 -0.0984166102893915 0.0287 0.1353 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L16 mock treatment -0.125 0.0127 0.02 -0.222 -0.134 -0.13 -0.091 -0.0823981741573033 -0.0335932490910739 -0.0846 -0.6255 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L17 compound treatment 1.0 1.14 1.52 0.4 0.488 0.47 0.455 0.463601825842697 0.189007727099375 1.2599 0.7856 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L18 compound treatment 0.667 0.805 1.08 0.455 0.543 0.53 0.125 0.133601825842697 0.0544686755556971 0.9559 0.7976 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L19 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 -0.0094 -0.0526 3615738 ACon1_001833 C/C(=C\CC(C)(C)CCC(=O)c1ccoc1)/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L20 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 0.125 0.133601825842697 0.0544686755556971 7.0E-4 0.0021 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L21 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 0.222 0.230601825842697 0.0940150028276267 0.3338 0.9161 3559153 ACon1_001835 CC/C=C\C[C@H]1[C@@H](CCCCCCCC(=O)O)C=CC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L22 compound treatment 1.444 1.58 1.75 -0.538 -0.45 -0.44 -0.455 -0.446398174157303 -0.181993899884707 0.6509 0.36 3615746 ACon1_001836 Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L23 mock treatment -0.25 -0.112 -0.15 -0.692 -0.604 -0.59 -0.077 -0.0683981741573033 -0.0278855317528573 -0.4405 -0.7286 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 L24 mock treatment 0.0 0.138 0.18 -0.182 -0.0942 -0.09 -0.25 -0.241398174157303 -0.0984166102893915 -0.0032 -0.014 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M01 compound treatment -0.167 -0.0293 -0.04 0.091 0.179 0.17 0.698 0.706601825842697 0.288077392326993 0.2437 0.7201 3615749 ACon1_001837 COc1ccc2[nH]c3C4CC/5C(CO)C(Cc3c2c1)N4C\C5=C\C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M02 compound treatment -0.286 -0.148 -0.2 0.158 0.246 0.24 1.37 1.3786018258427 0.47775783669131 0.2988 0.5248 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M03 compound treatment 0.5 0.638 0.85 -0.167 -0.0792 -0.08 -0.125 -0.116398174157303 -0.0474548483410286 0.4205 0.4906 3557747 ACon1_001839 C/C(=C\C(=O)O)/CCC1C(C)(O)CCC2C(C)(CO)CCCC12C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M04 compound treatment 0.222 0.36 0.48 0.3 0.388 0.38 0.429 0.437601825842697 0.178407680614116 0.5974 0.9399 3615755 ACon1_001840 CCC(C)CCC(O)C1CC(CO)OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M05 compound treatment 0.125 0.263 0.35 -0.333 -0.245 -0.24 0.333 0.341601825842697 0.139269047437773 0.1461 0.3274 3554765 ACon1_001841 COc1c(O)c2c(CCC3C(C)(C)[C@@H]4CC[C@@]32C(=O)O4)cc1C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M06 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 0.25 0.258601825842697 0.10543043750406 0.1044 0.4382 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M07 compound treatment 0.125 0.263 0.35 -0.047 0.0408 0.04 -0.111 -0.102398174157303 -0.041747131002812 0.2015 0.5662 812 ACon1_001843 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3c(C2=O)c(OC)cc(OC)c3Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M08 compound treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 -0.0375 -0.2567 3615763 ACon1_001844 CCCCCC/C=C\[N+](=N[C@@H](COC)[C@H](C)O)[O-] 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M09 mock treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 -0.222 -0.213398174157303 -0.0870011756129582 -0.0534 -0.5839 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M10 mock treatment -0.375 -0.237 -0.32 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.2019 -0.6324 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M11 compound treatment -0.125 0.0127 0.02 0.143 0.231 0.22 5.429 5.4376018258427 0.729983848520258 0.5603 0.7337 3615766 ACon1_001845 CCC/C=C/C=C/C1CC(O)C(O)C1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M12 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.0807 0.7657 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M13 mock treatment -0.176 -0.0383 -0.05 -0.613 -0.525 -0.51 3.811 3.8196018258427 0.675234038170784 0.0667 0.0788 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M14 mock treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 53.239 53.2476018258427 0.935458097867721 0.5277 0.5411 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M15 compound treatment 0.0 0.138 0.18 -0.455 -0.367 -0.36 0.111 0.119601825842697 0.0487609582174805 -0.0708 -0.1757 3615774 ACon1_001847 OC1Cc2c(OC1c3ccc(O)c(O)c3)cc(O)c4C(CC(Oc24)c5ccc(O)c(O)c5)c6ccc(O)c(O)c6 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M16 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 0.286 0.294601825842697 0.120107424945189 0.3645 0.9248 3615776 ACon1_001848 COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M17 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 3615778 ACon1_001849 COc1c(O)c(C(=O)CCc2ccccc2)c(OC)c(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M18 compound treatment 0.125 0.263 0.35 -0.1 -0.0122 -0.01 0.091 0.0996018258426967 0.0406070763057424 0.2194 0.6203 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M19 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 3615782 ACon1_001851 CC(C)(C=C)[C@]12C[C@@H]3N([C@@H]2Nc4ccccc41)C(=O)c5ccccc5NC3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M20 compound treatment -0.222 -0.0843 -0.11 -0.222 -0.134 -0.13 -0.222 -0.213398174157303 -0.0870011756129582 -0.1903 -0.9874 3615785 ACon1_001852 CC1=CC2OC3[C@H](O)C[C@@](C)([C@@]43CO4)[C@@]2(CO)CC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M21 compound treatment -0.125 0.0127 0.02 0.111 0.199 0.19 0.778 0.786601825842697 0.320692919973945 0.3061 0.8175 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M22 compound treatment 0.25 0.388 0.52 -0.111 -0.0232 -0.02 -0.143 -0.134398174157303 -0.0547933420615929 0.2546 0.4881 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M23 compound treatment -0.143 -0.00531 -0.01 0.143 0.231 0.22 0.143 0.151601825842697 0.0618071692762614 0.1606 0.6923 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 M24 compound treatment 0.286 0.424 0.57 -0.273 -0.185 -0.18 0.0 0.00860182584269665 0.00350691360733426 0.2255 0.3796 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N01 compound treatment 0.25 0.388 0.52 0.091 0.179 0.17 -0.04 -0.0313981741573034 -0.0128008502161419 0.3918 0.7168 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N02 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N03 compound treatment 0.833 0.971 1.3 0.125 0.213 0.21 0.286 0.294601825842697 0.120107424945189 0.9375 0.7106 3615800 ACon1_001859 C/C=C/C1C2OC3=C(C(=O)OC3(C)O)C(=O)C1(C)C4CC(O)C(C)CC4C2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N04 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N05 compound treatment 0.125 0.263 0.35 0.5 0.588 0.57 0.0 0.00860182584269665 0.00350691360733426 0.5334 0.7975 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N06 compound treatment 0.125 0.263 0.35 0.111 0.199 0.19 -0.111 -0.102398174157303 -0.041747131002812 0.2898 0.7197 3557396 ACon1_001862 COC(=O)c1cc(C)cc(OC)c1C2=C(O)C(=O)c3c(O)cccc3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N07 compound treatment -0.25 -0.112 -0.15 -0.071 0.0168 0.02 -0.222 -0.213398174157303 -0.0870011756129582 -0.1275 -0.7316 3615812 ACon1_001863 COc1cc-2c(CCc3cc(O)c(O)cc32)c(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N08 compound treatment 0.375 0.513 0.69 1.7 1.79 1.3 0.0 0.00860182584269665 0.00350691360733426 1.148 0.7814 3557452 ACon1_001864 C[C@@]12CCC3C(CC[C@@H]4C[C@H](O)CC[C@@]43C)C2CC[C@]1(O)C(=O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N09 mock treatment -0.2 -0.0623 -0.08 -0.444 -0.356 -0.34 -0.333 -0.324398174157303 -0.132255220223104 -0.3236 -0.8545 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N10 mock treatment -0.444 -0.306 -0.41 -0.106 -0.0182 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 -0.274 -0.664 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N11 compound treatment 0.7 0.838 1.12 -0.125 -0.0372 -0.04 -0.069 -0.0603981741573034 -0.0246239789881621 0.6115 0.5457 3615814 ACon1_001865 CC1CC(=O)C2=C(CCC34OC42C(=O)c5cccc(O)c5C3O)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N12 compound treatment 1.0 1.14 1.52 -0.1 -0.0122 -0.01 5.75 5.7586018258427 0.738118859178886 1.2974 0.7675 3554299 ACon1_001866 CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N13 mock treatment 19.625 19.8 2.87 3.462 3.55 1.6 11.824 11.8326018258427 0.823813484687599 3.0558 0.9024 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N14 mock treatment 0.143 0.281 0.38 -0.375 -0.287 -0.28 -0.333 -0.324398174157303 -0.132255220223104 -0.0203 -0.0418 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N15 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.0229 -0.6201 2121 ACon1_001867 Oc1ccc(cc1)c2oc3cc(O)cc(O)c3c(=O)c2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N16 compound treatment -0.25 -0.112 -0.15 0.25 0.338 0.33 0.5 0.508601825842697 0.207353961400786 0.2219 0.5342 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N17 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.182 -0.173398174157303 -0.0706934117894821 -0.0096 -0.0405 3615822 ACon1_001869 CC12CC(OC(=O)C2CCC3(C)C1C4OC(=O)C3(O)C5OC54)c6ccoc6 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N18 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N19 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.13 -0.121398174157303 -0.0494933188189631 0.1967 0.7006 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N20 compound treatment 0.25 0.388 0.52 6.658 6.75 1.82 0.4 0.408601825842697 0.166584551842096 1.4471 0.7611 3615833 ACon1_001872 CCCCCC1CC(CC(=O)O1)OC2OC(CO)C(O)C(O)C2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N21 compound treatment 0.182 0.32 0.43 -0.444 -0.356 -0.34 0.125 0.133601825842697 0.0544686755556971 0.0791 0.1433 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N22 compound treatment -0.111 0.0267 0.04 0.25 0.338 0.33 -0.143 -0.134398174157303 -0.0547933420615929 0.1778 0.5331 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N23 compound treatment 1.1 1.24 1.58 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.9627 0.6088 3615837 ACon1_001875 C[C@@H]1CCC2C(C)(C)[C@@H](CC[C@]2(C)[C@]31Cc4c(O3)c5CNC(=O)c5cc4O)OC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 N24 compound treatment 0.857 0.995 1.33 0.0 0.0878 0.09 1.143 1.1516018258427 0.439421637483915 1.0705 0.763 3615844 ACon1_001876 COC(=O)C12C(O)C34CC2N5C/C(=C/C)/C1CC5C4N(C)c6ccccc63 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O01 compound treatment 0.375 0.513 0.69 0.333 0.421 0.41 0.125 0.133601825842697 0.0544686755556971 0.6624 0.8288 3615850 ACon1_001877 COc1cc2CCNC3Cc4ccccc4-c(c1OC)c32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O02 compound treatment 0.125 0.263 0.35 0.25 0.338 0.33 0.375 0.383601825842697 0.156392199452423 0.4819 0.9547 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O03 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3503 0.6671 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O04 compound treatment 0.333 0.471 0.63 0.5 0.588 0.57 0.667 0.675601825842697 0.275438875363799 0.8509 0.9539 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O05 compound treatment 0.0 0.138 0.18 0.455 0.543 0.53 1.0 1.0086018258427 0.411201009194237 0.6471 0.9348 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O06 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.388 0.5562 3615865 ACon1_001882 CC1C2CC3(CC(O)C4C(C)(CCCC4(C)C3(O)CC2)C(=O)OC5OC(CO)C(O)C(O)C5O)C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O07 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.2953 0.83 3554487 ACon1_001883 CN1C(Cc2ccccc2)C(=O)Nc3ccccc3C1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O08 compound treatment 20.25 20.4 2.88 142.5 143.0 2.34 20.3 20.3086018258427 0.871692147043361 3.5162 0.9228 3615867 ACon1_001884 CC(=O)O[C@@H]1C[C@@]2(CO2)[C@](O)(CCc3ccoc3)[C@]4(CCC[C@@]5(C)C14)COC5=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O09 compound treatment -0.111 0.0267 0.04 -0.136 -0.0482 -0.05 -0.125 -0.116398174157303 -0.0474548483410286 -0.0337 -0.4467 3615872 ACon1_001885 COC(=O)c1cccc(OC(C)C(=O)O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O10 compound treatment 0.273 0.411 0.55 2.75 2.84 1.51 0.125 0.133601825842697 0.0544686755556971 1.2199 0.7591 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O11 mock treatment -0.3 -0.162 -0.22 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.2139 -0.7986 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O12 mock treatment -0.583 -0.445 -0.6 0.091 0.179 0.17 -0.111 -0.102398174157303 -0.041747131002812 -0.2678 -0.431 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O13 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 3615884 ACon1_001887 CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O14 compound treatment -0.25 -0.112 -0.15 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.1349 -0.8349 3615887 ACon1_001888 CC(C)(O)C(O)Cc1cc(O)ccc1OC2OC(CO)C(O)C(O)C2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O15 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.0953 0.5141 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O16 compound treatment 0.0 0.138 0.18 1.0 1.09 1.05 0.4 0.408601825842697 0.166584551842096 0.8106 0.749 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O17 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.0456 0.2133 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O18 compound treatment 0.375 0.513 0.69 -0.3 -0.212 -0.21 0.125 0.133601825842697 0.0544686755556971 0.3085 0.43 3615900 ACon1_001892 COC(=O)c1cc2cc(O)c(c(O)c2c(=O)o1)c3c(O)cc4cc(oc(=O)c4c3O)C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O19 compound treatment 0.125 0.263 0.35 0.1 0.188 0.18 0.222 0.230601825842697 0.0940150028276267 0.362 0.8906 3615903 ACon1_001893 CC(=O)NC(CSC(CO)CCCCCCCCCC(=O)O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O20 compound treatment 0.222 0.36 0.48 0.2 0.288 0.28 -0.111 -0.102398174157303 -0.041747131002812 0.4144 0.7436 3559173 ACon1_001894 COc1cc(OC)c(cc1OC)C(O)C(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O21 compound treatment -0.091 0.0467 0.06 0.167 0.255 0.25 0.375 0.383601825842697 0.156392199452423 0.2688 0.8998 3615908 ACon1_001895 Cn/1c(=O)\c(=C\c2ccccc2)\n(C)c(=O)\c1=C\c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O22 compound treatment 0.167 0.305 0.41 0.0 0.0878 0.09 0.083 0.0916018258426967 0.0373455235410472 0.3058 0.732 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O23 compound treatment 0.3 0.438 0.59 -0.286 -0.198 -0.19 0.222 0.230601825842697 0.0940150028276267 0.2813 0.4516 3615916 ACon1_001897 CCC/C=C/C=C/C1CC(O)C(O)C(O)C1CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 O24 compound treatment -0.273 -0.135 -0.18 -0.2 -0.112 -0.11 0.125 0.133601825842697 0.0544686755556971 -0.1357 -0.6227 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P01 compound treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 -0.182 -0.173398174157303 -0.0706934117894821 -0.1217 -0.7032 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P02 compound treatment 0.222 0.36 0.48 0.364 0.452 0.44 0.167 0.175601825842697 0.0715918275703471 0.5715 0.8739 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P03 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 0.222 0.230601825842697 0.0940150028276267 0.3338 0.9161 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P04 compound treatment -0.1 0.0377 0.05 0.333 0.421 0.41 -0.5 -0.491398174157303 -0.200340134186117 0.1487 0.3254 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P05 compound treatment 0.182 0.32 0.43 0.167 0.255 0.25 0.0 0.00860182584269665 0.00350691360733426 0.3912 0.7928 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P06 compound treatment 0.3 0.438 0.59 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3889 0.6578 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P07 compound treatment 2.111 2.25 1.97 0.0 0.0878 0.09 0.5 0.508601825842697 0.207353961400786 1.3073 0.6587 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P08 compound treatment -0.25 -0.112 -0.15 0.6 0.688 0.67 0.375 0.383601825842697 0.156392199452423 0.3881 0.5542 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P09 compound treatment -0.25 -0.112 -0.15 -0.333 -0.245 -0.24 -0.1 -0.0913981741573034 -0.037262495951356 -0.2452 -0.8656 3615955 ACon1_001907 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccc(O)cc3O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P10 compound treatment 0.2 0.338 0.45 -0.118 -0.0302 -0.03 0.0 0.00860182584269665 0.00350691360733426 0.2458 0.5433 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P11 mock treatment -0.417 -0.279 -0.37 -0.714 -0.626 -0.61 -0.714 -0.705398174157303 -0.287586670641715 -0.7317 -0.9528 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P12 mock treatment -0.182 -0.0443 -0.06 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.1523 -0.873 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P13 compound treatment -0.222 -0.0843 -0.11 -0.375 -0.287 -0.28 1.125 1.1336018258427 0.43606180569142 0.0262 0.0494 3615961 ACon1_001909 COc1ccc(cc1O)C(C)C(=O)c2ccc(O)cc2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P14 compound treatment -0.222 -0.0843 -0.11 -0.333 -0.245 -0.24 -0.4 -0.391398174157303 -0.159570724627427 -0.2943 -0.9571 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P15 compound treatment 0.0 0.138 0.18 0.091 0.179 0.17 0.75 0.758601825842697 0.309277485297512 0.3848 0.9635 3559257 ACon1_001911 OC1(OCC2C(OCC21O)c3ccc4OCOc4c3)c5ccc6OCOc6c5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P16 compound treatment 0.556 0.694 0.93 4.727 4.81 1.71 0.6 0.608601825842697 0.248123370959476 1.6678 0.8492 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P17 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.2303 0.6341 2116652 ACon1_001913 Oc1ccc(CCNC(=O)/C=C/c2ccc(O)cc2)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P18 compound treatment 0.5 0.638 0.85 -0.267 -0.179 -0.17 -0.083 -0.0743981741573033 -0.0303316963263787 0.3745 0.4302 3615976 ACon1_001914 CC1OC(CC(O)C1O)c2cc3oc(cc(=O)c3c(O)c2O)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P19 compound treatment 0.118 0.256 0.34 0.333 0.421 0.41 -0.3 -0.291398174157303 -0.118801315068737 0.364 0.668 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P20 compound treatment 0.143 0.281 0.38 1.636 1.72 1.28 0.375 0.383601825842697 0.156392199452423 1.0471 0.7786 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P21 compound treatment 0.0 0.138 0.18 -0.043 0.0448 0.04 0.3 0.308601825842697 0.125815142283405 0.204 0.898 3615991 ACon1_001917 C/C=C/c1ccc(O)cc1C(=O)C(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P22 compound treatment 0.455 0.593 0.79 0.059 0.147 0.14 0.583 0.591601825842697 0.241192571334499 0.6788 0.8078 3615996 ACon1_001918 CC1=C2CC(CCC2(C)CCC1=O)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P23 compound treatment 0.214 0.352 0.47 0.4 0.488 0.47 0.0 0.00860182584269665 0.00350691360733426 0.5462 0.8195 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2295 P24 compound treatment 1.6 1.74 1.81 -0.286 -0.198 -0.19 -0.125 -0.116398174157303 -0.0474548483410286 0.9054 0.4979 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A01 compound treatment -0.053 0.0847 0.11 0.056 0.144 0.14 3.231 3.2396018258427 0.646970170645092 0.5193 0.7734 3616000 ACon1_001921 COC(=O)C12CC3CC(C(C)O)C2N(C3)CCc4c1[nH]c5cc(OC)ccc45 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A02 compound treatment -0.143 -0.00531 -0.01 -0.222 -0.134 -0.13 -0.25 -0.241398174157303 -0.0984166102893915 -0.1359 -0.8332 3616002 ACon1_001922 C/C(=C\CC(C)(C)\C=C\Cc1ccoc1)/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A03 compound treatment 0.0 0.138 0.18 0.167 0.255 0.25 0.3 0.308601825842697 0.125815142283405 0.3214 0.9664 3553562 ACon1_001923 CC(C)C1C(O)C2C(CCC(=O)C)C2(C)CC1OC(=O)/C=C/c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A04 compound treatment 0.375 0.513 0.69 1.333 1.42 1.19 0.286 0.294601825842697 0.120107424945189 1.1504 0.8361 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A05 compound treatment 0.0 0.138 0.18 -0.154 -0.0662 -0.06 0.0 0.00860182584269665 0.00350691360733426 0.0713 0.3658 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A06 compound treatment 0.0 0.138 0.18 -0.4 -0.312 -0.3 -0.2 -0.191398174157303 -0.0780319055100464 -0.1133 -0.3126 3616012 ACon1_001926 COc1c(C2OCC(O)C(O)C2O)c(O)cc3oc(cc(=O)c13)c4ccc(OC5OC(C)C(O)C(O)C5O)cc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A07 compound treatment 0.143 0.281 0.38 -0.444 -0.356 -0.34 -0.111 -0.102398174157303 -0.041747131002812 -0.0066 -0.0129 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A08 compound treatment -0.333 -0.195 -0.26 -0.111 -0.0232 -0.02 -0.3 -0.291398174157303 -0.118801315068737 -0.2323 -0.8073 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A09 compound treatment -0.091 0.0467 0.06 0.8 0.888 0.86 0.4 0.408601825842697 0.166584551842096 0.6285 0.716 3616025 ACon1_001929 CC1CC(=O)C2C34OC4(C(O)CC2(O)C1)C(O)c5c(O)cccc5C3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A10 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 -0.0288 -0.0958 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A11 compound treatment 0.286 0.424 0.57 0.5 0.588 0.57 0.143 0.151601825842697 0.0618071692762614 0.6913 0.8584 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A12 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.143 0.151601825842697 0.0618071692762614 0.384 0.7262 3616033 ACon1_001932 OCC1OC(C(O)C(O)C1O)c2c(O)cc3occc(=O)c3c2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A13 mock treatment 0.273 0.411 0.55 -0.4 -0.312 -0.3 -0.545 -0.536398174157303 -0.218686368487528 0.0162 0.0244 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A14 mock treatment -0.222 -0.0843 -0.11 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 -0.0698 -0.6161 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A15 compound treatment 0.25 0.388 0.52 -0.25 -0.162 -0.16 0.111 0.119601825842697 0.0487609582174805 0.2367 0.4354 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A16 compound treatment 0.143 0.281 0.38 0.25 0.338 0.33 0.25 0.258601825842697 0.10543043750406 0.4664 0.9165 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A17 compound treatment 0.125 0.263 0.35 0.2 0.288 0.28 0.0 0.00860182584269665 0.00350691360733426 0.3657 0.8156 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A18 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 0.111 0.119601825842697 0.0487609582174805 0.0717 0.3271 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A19 compound treatment 0.125 0.263 0.35 -0.1 -0.0122 -0.01 0.125 0.133601825842697 0.0544686755556971 0.2274 0.6395 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A20 compound treatment 0.125 0.263 0.35 -0.444 -0.356 -0.34 0.0 0.00860182584269665 0.00350691360733426 0.0057 0.0115 3559850 ACon1_001938 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A21 compound treatment 0.5 0.638 0.85 -0.375 -0.287 -0.28 0.375 0.383601825842697 0.156392199452423 0.4219 0.4635 599 ACon1_001939 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A22 compound treatment 0.125 0.263 0.35 -0.111 -0.0232 -0.02 0.125 0.133601825842697 0.0544686755556971 0.2212 0.6213 3554279 ACon1_001940 CCCCCCC(C(=O)O)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A23 compound treatment -0.143 -0.00531 -0.01 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 -0.0329 -0.6095 3616064 ACon1_001941 COc1cc(oc(=O)c1C)/C(=C/C(C)(O)C(C)O)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 A24 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 1099693 ACon1_001942 CC(C)(O)C(O)COc1c2occc2cc3ccc(=O)oc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B01 compound treatment -0.125 0.0127 0.02 1.111 1.2 1.1 -0.462 -0.453398174157303 -0.184847758553815 0.5394 0.4826 3498385 ACon1_001943 COC(=O)C1C(O)C=Cc2oc3cc(CO)cc(O)c3c(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B02 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.047 0.5506 3554822 ACon1_001944 COc1cc(=O)oc(C(C)C(C)O)c1CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B03 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.2972 0.7648 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B04 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.1979 0.5249 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B05 compound treatment 0.143 0.281 0.38 0.6 0.688 0.67 -0.1 -0.0913981741573034 -0.037262495951356 0.5796 0.7574 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B06 compound treatment 0.143 0.281 0.38 1.3 1.39 1.18 0.429 0.437601825842697 0.178407680614116 0.9983 0.8007 3553933 ACon1_001948 CC1=CC(=O)C2=C(C)CCC3[C@H](OC(=O)C3=C)[C@@]12O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B07 compound treatment 0.222 0.36 0.48 0.25 0.338 0.33 -0.032 -0.0233981741573034 -0.00953929745144664 0.461 0.7925 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B08 compound treatment 0.429 0.567 0.76 0.125 0.213 0.21 0.125 0.133601825842697 0.0544686755556971 0.5878 0.7469 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B09 compound treatment 0.091 0.229 0.31 -0.267 -0.179 -0.17 4.857 4.8656018258427 0.713622276545625 0.4883 0.6139 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B10 compound treatment -0.222 -0.0843 -0.11 -0.25 -0.162 -0.16 -0.3 -0.291398174157303 -0.118801315068737 -0.2243 -0.9887 1011613 ACon1_001952 Oc1cc(=O)oc2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B11 compound treatment -0.1 0.0377 0.05 -0.111 -0.0232 -0.02 0.222 0.230601825842697 0.0940150028276267 0.0704 0.646 2095401 ACon1_001953 CC(=CCCC1(C)Oc2c(C)cc3c4ccc(O)cc4[nH]c3c2C=C1)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B12 compound treatment 1.143 1.28 1.6 0.286 0.374 0.36 4.0 4.0086018258427 0.683195872886673 1.5285 0.8592 3558299 ACon1_001954 OCCCc1ccc(O)c(O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B13 mock treatment -0.143 -0.00531 -0.01 -0.333 -0.245 -0.24 -0.364 -0.355398174157303 -0.144893737186298 -0.2248 -0.8081 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B14 mock treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.222 -0.213398174157303 -0.0870011756129582 -0.019 -0.0785 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B15 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.143 0.151601825842697 0.0618071692762614 0.2609 0.9216 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B16 compound treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 0.0 0.00860182584269665 0.00350691360733426 -0.0103 -0.0374 3011353 ACon1_001956 Oc1ccccc1C(=O)/C=C/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B17 compound treatment -0.143 -0.00531 -0.01 -0.222 -0.134 -0.13 -0.222 -0.213398174157303 -0.0870011756129582 -0.1293 -0.8263 909 ACon1_001957 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B18 compound treatment 0.286 0.424 0.57 0.25 0.338 0.33 0.143 0.151601825842697 0.0618071692762614 0.5515 0.8395 1020611 ACon1_001958 Oc1cccc2oc(cc(=O)c12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B19 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.0315 0.3186 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B20 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.375 0.383601825842697 0.156392199452423 0.5351 0.7557 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B21 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 0.25 0.258601825842697 0.10543043750406 0.0921 0.3704 3557523 ACon1_001961 C/C/1=C\CC[C@@]2(C)O[C@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B22 compound treatment -0.111 0.0267 0.04 -0.25 -0.162 -0.16 -0.25 -0.241398174157303 -0.0984166102893915 -0.1269 -0.6723 3177322 ACon1_001962 CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B23 compound treatment -0.25 -0.112 -0.15 0.125 0.213 0.21 0.143 0.151601825842697 0.0618071692762614 0.068 0.2591 3054971 ACon1_001963 O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 B24 compound treatment 1.625 1.76 1.82 0.857 0.945 0.91 3.429 3.4376018258427 0.657346948884484 1.9567 0.9153 3557449 ACon1_001964 C[C@@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CCC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C01 compound treatment 0.125 0.263 0.35 0.125 0.213 0.21 1.5 1.5086018258427 0.496834224667043 0.6086 0.9474 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C02 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 0.1717 0.4529 1034726 ACon1_001966 COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C03 compound treatment 0.375 0.513 0.69 -0.222 -0.134 -0.13 0.125 0.133601825842697 0.0544686755556971 0.3521 0.5033 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C04 compound treatment 0.286 0.424 0.57 -0.1 -0.0122 -0.01 0.111 0.119601825842697 0.0487609582174805 0.3483 0.6126 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C05 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 0.111 0.119601825842697 0.0487609582174805 0.4463 0.7973 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C06 compound treatment 0.0 0.138 0.18 0.1 0.188 0.18 0.0 0.00860182584269665 0.00350691360733426 0.2133 0.8242 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C07 compound treatment 0.063 0.201 0.27 0.083 0.171 0.17 0.3 0.308601825842697 0.125815142283405 0.323 0.9519 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C08 compound treatment 0.556 0.694 0.93 0.625 0.713 0.69 0.2 0.208601825842697 0.0850457327247149 0.983 0.848 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C09 compound treatment -0.2 -0.0623 -0.08 -0.273 -0.185 -0.18 -0.222 -0.213398174157303 -0.0870011756129582 -0.2018 -0.9344 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C10 compound treatment 2.556 2.69 2.08 -0.25 -0.162 -0.16 -0.2 -0.191398174157303 -0.0780319055100464 1.0653 0.5103 1076495 ACon1_001974 CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C11 mock treatment 0.0 0.138 0.18 -0.059 0.0288 0.03 -0.125 -0.116398174157303 -0.0474548483410286 0.095 0.4944 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C12 mock treatment -0.667 -0.529 -0.71 -0.2 -0.112 -0.11 -0.045 -0.0363981741573033 -0.0148393206940764 -0.4798 -0.6701 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C13 compound treatment 0.0 0.138 0.18 0.344 0.432 0.42 0.125 0.133601825842697 0.0544686755556971 0.3791 0.824 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C14 compound treatment 0.25 0.388 0.52 0.111 0.199 0.19 0.222 0.230601825842697 0.0940150028276267 0.4646 0.8286 3616150 ACon1_001976 CCCCCCC(=O)OC1OC(CO)C(O)C2OCC(COC12)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C15 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C16 mock treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 -0.222 -0.213398174157303 -0.0870011756129582 -0.081 -0.2591 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C17 compound treatment -0.182 -0.0443 -0.06 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.0868 0.4048 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C18 compound treatment 0.0 0.138 0.18 0.091 0.179 0.17 0.2 0.208601825842697 0.0850457327247149 0.2553 0.9576 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C19 compound treatment 0.111 0.249 0.33 -0.273 -0.185 -0.18 -0.1 -0.0913981741573034 -0.037262495951356 0.0669 0.1763 1147 ACon1_001979 COc1c2ccoc2cc3oc(=O)ccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C20 compound treatment 0.0 0.138 0.18 -0.417 -0.329 -0.32 -0.1 -0.0913981741573034 -0.037262495951356 -0.0993 -0.2683 3558157 ACon1_001980 COc1cc(O)c2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C21 compound treatment 0.364 0.502 0.67 0.077 0.165 0.16 0.2 0.208601825842697 0.0850457327247149 0.5284 0.7608 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C22 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 1.294 1.3026018258427 0.465696104670104 0.2313 0.4657 3558367 ACon1_001982 C[C@@H]1C[C@H]2OC[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCc4ccoc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C23 compound treatment 1.889 2.03 1.91 -0.182 -0.0942 -0.09 5.769 5.7776018258427 0.738579742236232 1.4747 0.7204 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 C24 compound treatment -0.667 -0.529 -0.71 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 -0.3835 -0.5372 3557295 ACon1_001984 C/C=C/C1=CC(=O)[C@H](O)[C@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D01 compound treatment -0.1 0.0377 0.05 -0.1 -0.0122 -0.01 0.2 0.208601825842697 0.0850457327247149 0.0714 0.7171 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D02 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0717 0.7771 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D03 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.128 0.6145 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D04 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 -0.3 -0.291398174157303 -0.118801315068737 -0.0796 -0.6351 3559657 ACon1_001988 COc1cc(O)c(C(=O)CCc2ccc(OC)c(OC)c2)c(OC)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D05 compound treatment 0.1 0.238 0.32 0.091 0.179 0.17 -0.4 -0.391398174157303 -0.159570724627427 0.1913 0.4837 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D06 compound treatment 0.5 0.638 0.85 -0.385 -0.297 -0.29 -0.125 -0.116398174157303 -0.0474548483410286 0.2986 0.3315 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D07 compound treatment 0.667 0.805 1.08 0.545 0.633 0.61 0.3 0.308601825842697 0.125815142283405 1.0475 0.8418 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D08 compound treatment 0.0 0.138 0.18 -0.182 -0.0942 -0.09 0.125 0.133601825842697 0.0544686755556971 0.0851 0.4003 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D09 compound treatment 1.357 1.49 1.71 -0.167 -0.0792 -0.08 0.571 0.579601825842697 0.236300242187456 1.0779 0.6248 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D10 compound treatment 0.0 0.138 0.18 -0.133 -0.0452 -0.04 -0.25 -0.241398174157303 -0.0984166102893915 0.0242 0.1135 3554007 ACon1_001994 CC1CC2C=CC3COC(=O)C3(C)C2CC1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D11 mock treatment -0.8 -0.662 -0.89 -0.326 -0.238 -0.23 -0.643 -0.634398174157303 -0.258640389855044 -0.7936 -0.8347 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D12 mock treatment -0.062 0.0757 0.1 -0.412 -0.324 -0.31 -0.25 -0.241398174157303 -0.0984166102893915 -0.1796 -0.5219 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D13 compound treatment -0.111 0.0267 0.04 -0.111 -0.0232 -0.02 -0.364 -0.355398174157303 -0.144893737186298 -0.076 -0.5037 3559637 ACon1_001995 COC(=O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(OC(=O)C)C(C)(C)C5CCC4(C)C3(C)CC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D14 compound treatment 0.333 0.471 0.63 -0.125 -0.0372 -0.04 0.3 0.308601825842697 0.125815142283405 0.4151 0.646 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D15 mock treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.009 -0.2243 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D16 mock treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 -0.3 -0.291398174157303 -0.118801315068737 -0.1062 -0.5068 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D17 compound treatment 0.7 0.838 1.12 0.545 0.633 0.61 0.182 0.190601825842697 0.0777072390041506 1.0451 0.8173 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D18 compound treatment -0.444 -0.306 -0.41 -0.545 -0.457 -0.44 -0.111 -0.102398174157303 -0.041747131002812 -0.5161 -0.8538 3559519 ACon1_001998 C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C(=O)O)[C@@]1(C)CCc3ccoc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D19 compound treatment 0.6 0.738 0.99 0.917 1.0 0.97 0.7 0.708601825842697 0.288892780518166 1.2979 0.9171 1054601 ACon1_001999 Cc1cc2c3ccccc3[nH]c2c4C=CC(C)(C)Oc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D20 compound treatment 0.143 0.281 0.38 -0.091 -0.00317 0.0 -0.25 -0.241398174157303 -0.0984166102893915 0.158 0.4074 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D21 compound treatment -0.286 -0.148 -0.2 -0.583 -0.495 -0.48 -0.182 -0.173398174157303 -0.0706934117894821 -0.4321 -0.8252 3559469 ACon1_002001 CC1(C)CC2C1[C@@H](O)C/C(=C/CCC2=C)/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D22 compound treatment -0.286 -0.148 -0.2 -0.2 -0.112 -0.11 -0.066 -0.0573981741573034 -0.0234008967014013 -0.1907 -0.839 3557446 ACon1_002002 C[C@@]12C[C@H](O)C3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)C2CCC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D23 compound treatment -0.643 -0.505 -0.68 -0.778 -0.69 -0.67 -0.231 -0.222398174157303 -0.0906704224732404 -0.8282 -0.8676 3559627 ACon1_002003 CCCCCCCCC#CCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 D24 compound treatment 3.778 3.92 2.28 5.0 5.09 1.73 4.85 4.8586018258427 0.713405134753716 2.7309 0.9244 3557443 ACon1_002004 C[C@@]12C[C@H](O)C3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E01 mock treatment 0.077 0.215 0.29 -0.533 -0.445 -0.43 -0.517 -0.508398174157303 -0.207270933811095 -0.2028 -0.3637 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E02 mock treatment 0.6 0.738 0.99 -0.273 -0.185 -0.18 -0.308 -0.299398174157303 -0.122062867833432 0.3953 0.3916 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E03 compound treatment 0.0 0.138 0.18 1.455 1.54 1.23 0.222 0.230601825842697 0.0940150028276267 0.8694 0.6983 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E04 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.2273 0.5968 3616208 ACon1_002006 OCC1OC(OC2OC=C(C(CC(=O)O)C2C=C)C(=O)O)C(O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E05 compound treatment 0.125 0.263 0.35 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.1421 0.3865 3616212 ACon1_002007 OC1C(O)C(COC(=O)/C=C/c2ccc(O)cc2)OC(OC(=O)/C=C/c3ccc(O)c(O)c3)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E06 compound treatment -0.125 0.0127 0.02 0.333 0.421 0.41 4.625 4.6336018258427 0.706178843892169 0.6528 0.8005 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E07 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1868 0.8898 3555029 ACon1_002009 COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC5OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C5O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E08 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 -0.1 -0.0913981741573034 -0.037262495951356 0.0539 0.2761 3616218 ACon1_002010 CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(oc3c2)c5ccc(O)cc5)C(O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E09 mock treatment -0.333 -0.195 -0.26 -0.5 -0.412 -0.4 -0.111 -0.102398174157303 -0.041747131002812 -0.4053 -0.8465 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E10 mock treatment -0.125 0.0127 0.02 -0.042 0.0458 0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.008 0.1194 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E11 compound treatment -0.125 0.0127 0.02 -0.286 -0.198 -0.19 0.143 0.151601825842697 0.0618071692762614 -0.0653 -0.3228 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E12 compound treatment 0.4 0.538 0.72 0.571 0.659 0.64 -0.125 -0.116398174157303 -0.0474548483410286 0.7559 0.7856 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E13 compound treatment -0.057 0.0807 0.11 -0.467 -0.379 -0.37 -0.208 -0.199398174157303 -0.0812934582747416 -0.1966 -0.5026 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E14 compound treatment 0.125 0.263 0.35 0.455 0.543 0.53 0.364 0.372601825842697 0.151907564400967 0.5939 0.9135 3614428 ACon1_002014 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC(C(C)(C)O)C3(C)CCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E15 compound treatment -0.125 0.0127 0.02 0.091 0.179 0.17 -0.062 -0.0533981741573034 -0.0217701203190537 0.0972 0.5543 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E16 compound treatment 0.125 0.263 0.35 0.2 0.288 0.28 -0.071 -0.0623981741573033 -0.0254393671793359 0.349 0.7771 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E17 mock treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 -0.25 -0.241398174157303 -0.0984166102893915 -0.1377 -0.7399 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E18 mock treatment -0.125 0.0127 0.02 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.0632 -0.4821 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E19 compound treatment 0.0 0.138 0.18 0.083 0.171 0.17 0.125 0.133601825842697 0.0544686755556971 0.2332 0.9204 3616250 ACon1_002017 COc1cc(cc(O)c1OC)c2cc(O)c(OC)c(OC)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E20 compound treatment 0.125 0.263 0.35 0.444 0.532 0.51 0.0 0.00860182584269665 0.00350691360733426 0.5021 0.8055 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E21 compound treatment 0.222 0.36 0.48 0.154 0.242 0.23 0.1 0.108601825842697 0.0442763231660246 0.4384 0.8169 3616255 ACon1_002019 CC[C@H]1C(=O)CC2C3CCC4C[C@@H](O)[C@]5(O)C[C@]4(CO5)C3CC[C@]12C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E22 compound treatment 0.1 0.238 0.32 -0.2 -0.112 -0.11 0.125 0.133601825842697 0.0544686755556971 0.1522 0.4474 3558178 ACon1_002020 CC1(O)CCCC2(C)CCC(CC12)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E23 compound treatment 0.125 0.263 0.35 -0.143 -0.0552 -0.05 0.125 0.133601825842697 0.0544686755556971 0.2033 0.5659 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 E24 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.0273 0.2657 3616265 ACon1_002022 CC(C)c1cc(O)c(C)c(c1O)c2c(C)c(O)cc(C(C)C)c2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F01 mock treatment -0.375 -0.237 -0.32 -0.125 -0.0372 -0.04 -0.267 -0.258398174157303 -0.105347409914369 -0.2648 -0.7875 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F02 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.286 -0.277398174157303 -0.11309359773052 0.0901 0.388 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F03 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.1169 0.5988 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F04 compound treatment 0.0 0.138 0.18 0.182 0.27 0.26 0.0 0.00860182584269665 0.00350691360733426 0.2591 0.8108 3559767 ACon1_002024 COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F05 compound treatment -0.167 -0.0293 -0.04 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.0808 0.6086 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F06 compound treatment 0.0 0.138 0.18 -0.357 -0.269 -0.26 0.125 0.133601825842697 0.0544686755556971 -0.0128 -0.0394 1020610 ACon1_002026 Oc1ccc2oc(cc(=O)c2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F07 compound treatment -0.25 -0.112 -0.15 -0.222 -0.134 -0.13 -0.25 -0.241398174157303 -0.0984166102893915 -0.2185 -0.9861 3616280 ACon1_002027 CC(=CCCC(C)(O)C1Cc2cc(cc(CC=C(C)C)c2O1)C(=O)O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F08 compound treatment -0.125 0.0127 0.02 0.25 0.338 0.33 0.917 0.925601825842697 0.377362399260524 0.4165 0.8336 3616283 ACon1_002028 CCCCOC(=O)C(N)CCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F09 mock treatment -0.273 -0.135 -0.18 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.2225 -0.9111 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F10 mock treatment -0.444 -0.306 -0.41 0.125 0.213 0.21 -0.571 -0.562398174157303 -0.229286414972787 -0.2498 -0.4874 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F11 compound treatment -0.25 -0.112 -0.15 -0.071 0.0168 0.02 0.125 0.133601825842697 0.0544686755556971 -0.0458 -0.2854 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F12 compound treatment 0.857 0.995 1.33 1.286 1.37 1.17 0.0 0.00860182584269665 0.00350691360733426 1.4454 0.816 3553842 ACon1_002030 CC1(C)[C@@H]2CC[C@]3(C2)[C@H](CC[C@@H]3C1=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F13 compound treatment -0.125 0.0127 0.02 -0.059 0.0288 0.03 -0.152 -0.143398174157303 -0.058462588921875 -0.0078 -0.1171 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F14 compound treatment -0.143 -0.00531 -0.01 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 -0.0329 -0.6095 3558542 ACon1_002032 COc1cc(/C=C/CO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F15 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 -0.039 -0.0303981741573034 -0.012393156120555 0.0683 0.3555 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F16 compound treatment 0.3 0.438 0.59 -0.222 -0.134 -0.13 -0.25 -0.241398174157303 -0.0984166102893915 0.206 0.3391 3559439 ACon1_002034 C/C=C(/C)\C(=O)OC1Cc2c(OC1(C)C)ccc3ccc(=O)oc23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F17 mock treatment 0.143 0.281 0.38 -0.25 -0.162 -0.16 -0.25 -0.241398174157303 -0.0984166102893915 0.0692 0.1652 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F18 mock treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 -0.0118 -0.0478 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F19 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.25 -0.241398174157303 -0.0984166102893915 0.0287 0.1353 3559364 ACon1_002035 COc1cc2[nH]c3ccccc3c2cc1C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F20 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.2939 0.7578 1308020 ACon1_002036 COc1ccc(cc1)c2cc(=O)c3ccccc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F21 compound treatment -0.455 -0.317 -0.42 -0.111 -0.0232 -0.02 -0.25 -0.241398174157303 -0.0984166102893915 -0.3147 -0.7217 1112402 ACon1_002037 COc1ccc2ccc(=O)oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F22 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 0.143 0.151601825842697 0.0618071692762614 0.0513 0.2054 3557454 ACon1_002038 C[C@@]12CCC3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)C2CCC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F23 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.143 0.151601825842697 0.0618071692762614 0.1212 0.6136 3559628 ACon1_002039 CCCCCCCCC#CCCCCCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 F24 compound treatment 2.143 2.28 1.98 1.25 1.34 1.16 1.286 1.2946018258427 0.464383901072746 2.0797 0.8886 3557444 ACon1_002040 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CCC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G01 compound treatment 0.375 0.513 0.69 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.4468 0.647 3616293 ACon1_002041 CCC1CN2CCC3(C2CC1/C(=C/OC)/C(=O)OC)C(=O)Nc4cccc(O)c43 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G02 compound treatment 0.222 0.36 0.48 -0.111 -0.0232 -0.02 0.25 0.258601825842697 0.10543043750406 0.3255 0.6606 3558908 ACon1_002042 CC1(C)CCC[C@@]2(C)C1CC(=O)c3cc(O)c(O)cc32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G03 mock treatment 0.875 1.01 1.35 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 0.7367 0.5437 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G04 mock treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 20.0 20.0086018258427 0.870519030304775 0.5959 0.6695 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G05 compound treatment 0.444 0.582 0.78 0.125 0.213 0.21 0.333 0.341601825842697 0.139269047437773 0.6483 0.7941 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G06 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.0348 0.3615 3616299 ACon1_002044 COC(=O)Cc1c(oc2cc(C)cc(O)c2c1=O)C(=CC(=O)O)Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G07 compound treatment 0.25 0.388 0.52 0.065 0.153 0.15 0.5 0.508601825842697 0.207353961400786 0.5044 0.8734 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G08 compound treatment 1.875 2.01 1.9 0.154 0.242 0.23 0.0 0.00860182584269665 0.00350691360733426 1.2356 0.6446 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G09 compound treatment 0.1 0.238 0.32 0.818 0.906 0.88 7.357 7.3656018258427 0.770713845125876 1.1348 0.9378 3553481 ACon1_002047 CC(C)(O)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G10 compound treatment 0.5 0.638 0.85 4.0 4.09 1.65 13.7 13.7086018258427 0.838031631439179 1.9313 0.9461 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G11 compound treatment 0.091 0.229 0.31 -0.111 -0.0232 -0.02 -0.1 -0.0913981741573034 -0.037262495951356 0.142 0.46 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G12 compound treatment -0.143 -0.00531 -0.01 5.778 5.87 1.78 3.889 3.8976018258427 0.678584823354829 1.4146 0.7431 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G13 compound treatment -0.125 0.0127 0.02 1.1 1.19 1.1 0.077 0.0856018258426967 0.0348993589675258 0.6636 0.6043 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G14 compound treatment -0.125 0.0127 0.02 -0.082 0.00583 0.01 -0.222 -0.213398174157303 -0.0870011756129582 -0.0372 -0.4186 3616319 ACon1_002052 C/C=C\C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)\C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G15 compound treatment -0.051 0.0867 0.12 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1475 0.9593 3616320 ACon1_002053 C[C@@H]([C@H]1CC[C@](C)(O1)C=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G16 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.222 -0.213398174157303 -0.0870011756129582 -0.0067 -0.0289 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G17 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G18 compound treatment 0.111 0.249 0.33 0.3 0.388 0.38 0.222 0.230601825842697 0.0940150028276267 0.463 0.9074 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G19 mock treatment -0.111 0.0267 0.04 -0.108 -0.0202 -0.02 -0.333 -0.324398174157303 -0.132255220223104 -0.067 -0.4845 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G20 mock treatment -0.2 -0.0623 -0.08 -0.636 -0.548 -0.53 -0.2 -0.191398174157303 -0.0780319055100464 -0.3996 -0.736 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G21 compound treatment -0.091 0.0467 0.06 -0.231 -0.143 -0.14 0.2 0.208601825842697 0.0850457327247149 0.0051 0.0293 3616329 ACon1_002057 CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G22 compound treatment 2.083 2.22 1.96 -0.222 -0.134 -0.13 -0.125 -0.116398174157303 -0.0474548483410286 1.0316 0.5239 3616332 ACon1_002058 OC1COC(OCC2OC(O[C@H](C#N)c3ccccc3)C(O)C(O)C2O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G23 compound treatment -0.222 -0.0843 -0.11 -0.5 -0.412 -0.4 -0.091 -0.0823981741573033 -0.0335932490910739 -0.3149 -0.7568 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 G24 compound treatment 0.0 0.138 0.18 -0.462 -0.374 -0.36 9.5 9.5086018258427 0.800793597834728 0.3594 0.4003 3616341 ACon1_002060 COc1c(O)c(C(=O)/C=C\c2ccccc2)c(OC)c(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H01 compound treatment 0.875 1.01 1.35 0.1 0.188 0.18 0.3 0.308601825842697 0.125815142283405 0.9592 0.6993 3616345 ACon1_002061 CC1CCC2(C)C(CC(O)C(O)C32CO3)C1(C)CCC4=CC(O)OC4=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H02 compound treatment -0.222 -0.0843 -0.11 -0.077 0.0108 0.01 0.111 0.119601825842697 0.0487609582174805 -0.0309 -0.2504 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H03 mock treatment -0.222 -0.0843 -0.11 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.0838 -0.7082 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H04 mock treatment -0.25 -0.112 -0.15 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 -0.1155 -0.7246 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H05 compound treatment 0.9 1.04 1.39 0.4 0.488 0.47 -0.182 -0.173398174157303 -0.0706934117894821 1.0328 0.704 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H06 compound treatment 0.0 0.138 0.18 0.8 0.888 0.86 -0.125 -0.116398174157303 -0.0474548483410286 0.5752 0.6533 450 ACon1_002064 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H07 compound treatment 1.3 1.44 1.68 1.688 1.78 1.3 0.3 0.308601825842697 0.125815142283405 1.7916 0.8425 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H08 compound treatment 0.143 0.281 0.38 -0.538 -0.45 -0.44 -0.125 -0.116398174157303 -0.0474548483410286 -0.0624 -0.1082 3551814 ACon1_002066 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccc(O)cc3)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H09 compound treatment 0.762 0.9 1.2 -0.467 -0.379 -0.37 -0.298 -0.289398174157303 -0.117985926877563 0.4143 0.328 3553447 ACon1_002067 CC(C)(C1CC[C@@]2(C)O[C@](C)(CCC2[C@@]1(C)CC(=O)O)C=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H10 compound treatment -0.125 0.0127 0.02 -0.3 -0.212 -0.21 -0.417 -0.408398174157303 -0.166501524252404 -0.2049 -0.7734 3557584 ACon1_002068 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@@](C)(CCC[C@]12C)C=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H11 compound treatment 3.444 3.58 2.24 -0.95 -0.862 -0.83 -0.437 -0.428398174157303 -0.174655406164142 0.7096 0.2962 2321 ACon1_002069 COc1ccc2CC3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H12 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 -0.375 -0.366398174157303 -0.149378372237754 -0.1238 -0.5425 3553497 ACon1_002070 CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](O)[C@@H]12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H13 compound treatment 0.273 0.411 0.55 0.8 0.888 0.86 -0.167 -0.158398174157303 -0.0645780003556786 0.776 0.7593 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H14 compound treatment 0.0 0.138 0.18 0.5 0.588 0.57 -0.222 -0.213398174157303 -0.0870011756129582 0.3847 0.6363 3559539 ACon1_002072 C[C@H]1CCC2OC32CC4(O)OC(=O)C(=C4[C@@H](OC(=O)C(=C)C)[C@]13C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H15 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.0774 0.404 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H16 compound treatment 0.125 0.263 0.35 -0.143 -0.0552 -0.05 -0.1 -0.0913981741573034 -0.037262495951356 0.1504 0.4211 3559651 ACon1_002074 COc1ccc2C(=O)/C(=C(\O)/c3ccccc3)/Oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H17 compound treatment -0.111 0.0267 0.04 -0.25 -0.162 -0.16 -0.273 -0.264398174157303 -0.10779357448789 -0.1323 -0.6827 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H18 compound treatment -0.222 -0.0843 -0.11 -0.455 -0.367 -0.36 0.0 0.00860182584269665 0.00350691360733426 -0.2683 -0.7194 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H19 mock treatment -0.3 -0.162 -0.22 -0.385 -0.297 -0.29 -0.2 -0.191398174157303 -0.0780319055100464 -0.3364 -0.9125 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H20 mock treatment -0.072 0.0657 0.09 -0.333 -0.245 -0.24 -0.1 -0.0913981741573034 -0.037262495951356 -0.1079 -0.4216 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H21 compound treatment -0.143 -0.00531 -0.01 -0.308 -0.22 -0.21 -0.364 -0.355398174157303 -0.144893737186298 -0.2108 -0.8176 3559433 ACon1_002077 CC#CCc1cc2ccccc2c(=O)o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H22 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 -0.077 -0.0683981741573033 -0.0278855317528573 0.3322 0.6317 3557447 ACon1_002078 CC(=O)[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H23 compound treatment -0.75 -0.612 -0.82 -0.95 -0.862 -0.83 -0.824 -0.815398174157303 -0.332433021156274 -1.1465 -0.9432 3063892 ACon1_002079 COc1cc2ccc(=O)oc2cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 H24 compound treatment 4.375 4.51 2.35 6.417 6.5 1.81 -0.2 -0.191398174157303 -0.0780319055100464 2.3597 0.7942 3559653 ACon1_002080 O/C(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c2ccc(O)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I01 compound treatment -0.29 -0.152 -0.2 -0.308 -0.22 -0.21 -0.394 -0.385398174157303 -0.157124560053906 -0.3313 -0.9919 3616365 ACon1_002081 C[C@]1(CN2C3C4C(O)[C@H]5C(O)C6[C@]73CC(=O)C1)C7[C@@H]2C[C@@]46CC5=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I02 compound treatment 0.143 0.281 0.38 0.364 0.452 0.44 0.818 0.826601825842697 0.337000683797421 0.6638 0.9942 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I03 compound treatment 0.125 0.263 0.35 1.0 1.09 1.05 -0.125 -0.116398174157303 -0.0474548483410286 0.7835 0.705 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I04 compound treatment 0.0 0.138 0.18 0.333 0.421 0.41 0.167 0.175601825842697 0.0715918275703471 0.3829 0.8455 3559868 ACon1_002084 OC1C2NCCc3cc4OCOc4c(-c5ccccc15)c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I05 mock treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 0.111 0.119601825842697 0.0487609582174805 0.0594 0.2578 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I06 mock treatment 0.375 0.513 0.69 0.667 0.755 0.73 -0.143 -0.134398174157303 -0.0547933420615929 0.786 0.7833 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I07 compound treatment -0.2 -0.0623 -0.08 0.182 0.27 0.26 -0.25 -0.241398174157303 -0.0984166102893915 0.0459 0.1577 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I08 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 -0.375 -0.366398174157303 -0.149378372237754 0.0183 0.077 3616379 ACon1_002086 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I09 compound treatment -0.222 -0.0843 -0.11 0.091 0.179 0.17 0.556 0.564601825842697 0.230184830753652 0.1678 0.5425 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I10 compound treatment 0.1 0.238 0.32 -0.273 -0.185 -0.18 0.714 0.722601825842697 0.294600497856383 0.25 0.5332 3616383 ACon1_002088 CCCCCC(=O)Cc1cc(O)c(O)c2Oc3c(CCCCC)c(C(=O)O)c(O)cc3OC(=O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I11 compound treatment 0.0 0.138 0.18 -0.286 -0.198 -0.19 0.0 0.00860182584269665 0.00350691360733426 -0.0025 -0.0094 3616384 ACon1_002089 OCC12OC2C(O)C3C=COC(OC4OC(COC(=O)/C=C/c5ccccc5)C(O)C(O)C4O)C31 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I12 compound treatment 0.133 0.271 0.36 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.26 0.6995 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I13 compound treatment 0.037 0.175 0.23 0.0 0.0878 0.09 -0.085 -0.0763981741573034 -0.0311470845175525 0.1659 0.6625 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I14 compound treatment -0.143 -0.00531 -0.01 -0.5 -0.412 -0.4 -0.2 -0.191398174157303 -0.0780319055100464 -0.2796 -0.6874 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I15 compound treatment 0.143 0.281 0.38 -0.308 -0.22 -0.21 0.0 0.00860182584269665 0.00350691360733426 0.0956 0.2215 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I16 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 47.778 47.7866018258427 0.929242380024547 0.7539 0.7799 959 ACon1_002094 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I17 compound treatment -0.286 -0.148 -0.2 -0.3 -0.212 -0.21 -0.111 -0.102398174157303 -0.041747131002812 -0.2572 -0.8913 3557761 ACon1_002095 OCC1OC(OCC2OC(NCCc3ccc(O)cc3)C(O)C(O)C2O)C(O)C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I18 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.25 -0.241398174157303 -0.0984166102893915 0.0365 0.1738 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I19 compound treatment 0.0 0.138 0.18 0.091 0.179 0.17 0.125 0.133601825842697 0.0544686755556971 0.2377 0.9194 3616392 ACon1_002097 Cc1cc(O)c(O)c(c1)C(=O)C(=O)c2c(O)cc(O)cc2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I20 compound treatment -0.125 0.0127 0.02 -0.022 0.0658 0.06 -0.25 -0.241398174157303 -0.0984166102893915 -0.0102 -0.0863 3552073 ACon1_002098 C/C=C/C=C/C(=O)C1=C(O)C(=C(O)C(C)(O)C1=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I21 mock treatment -0.1 0.0377 0.05 -0.273 -0.185 -0.18 -0.333 -0.324398174157303 -0.132255220223104 -0.1508 -0.6601 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I22 mock treatment -0.1 0.0377 0.05 -0.556 -0.468 -0.45 -0.25 -0.241398174157303 -0.0984166102893915 -0.2895 -0.6203 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I23 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 I24 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 3553755 ACon1_002100 CC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J01 compound treatment 0.429 0.567 0.76 -0.125 -0.0372 -0.04 -0.3 -0.291398174157303 -0.118801315068737 0.348 0.4533 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J02 compound treatment -0.167 -0.0293 -0.04 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.0708 -0.9931 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J03 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.0229 -0.6201 3616397 ACon1_002103 COc1cc(cc2cc(oc12)c3ccc4OCOc4c3)C(O)CCOC5OC(CO)C(O)C(O)C5O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J04 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.5 -0.491398174157303 -0.200340134186117 -0.0224 -0.0819 3559759 ACon1_002104 CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J05 mock treatment -0.143 -0.00531 -0.01 -0.105 -0.0172 -0.02 -0.25 -0.241398174157303 -0.0984166102893915 -0.0705 -0.7047 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J06 mock treatment 0.0 0.138 0.18 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.2972 0.7916 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J07 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 0.0692 0.3642 3616398 ACon1_002105 Cc1cc2c(CO)cc(O)cc2o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J08 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2273 0.8225 1066 ACon1_002106 OC1OCC=C2OC(=O)C=C12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J09 compound treatment 1.111 1.25 1.58 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 0.8644 0.5445 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J10 compound treatment -0.222 -0.0843 -0.11 0.125 0.213 0.21 -0.167 -0.158398174157303 -0.0645780003556786 0.0166 0.0683 3558451 ACon1_002108 CC1=C2CCC(C)(O)C=C2OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J11 compound treatment 0.667 0.805 1.08 -0.125 -0.0372 -0.04 0.5 0.508601825842697 0.207353961400786 0.72 0.6569 3559926 ACon1_002109 CC1CCC(=C)/C(=C\C=C/CC1(C)CCC2=CCOC2=O)/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J12 compound treatment 1.5 1.64 1.77 0.625 0.713 0.69 2.25 2.2586018258427 0.579461528097461 1.754 0.8837 3559949 ACon1_002110 C/C=C(/C)\C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J13 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.182 -0.173398174157303 -0.0706934117894821 0.1146 0.5335 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J14 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.1 0.108601825842697 0.0442763231660246 0.1111 0.5763 3083213 ACon1_002112 C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc32)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J15 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 -0.0118 -0.0907 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J16 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 -0.222 -0.213398174157303 -0.0870011756129582 -0.019 -0.0785 3559659 ACon1_002114 CC(=CCn1cnc(N)c2ncnc12)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J17 compound treatment 0.0 0.138 0.18 0.4 0.488 0.47 -0.111 -0.102398174157303 -0.041747131002812 0.3549 0.6977 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J18 compound treatment 0.714 0.852 1.14 -0.222 -0.134 -0.13 0.25 0.258601825842697 0.10543043750406 0.6432 0.5589 2107849 ACon1_002116 C[C@@H]1CCC(=C)/C(=C\C=C/C[C@@]1(C)CCc2ccoc2)/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J19 compound treatment -0.125 0.0127 0.02 -0.1 -0.0122 -0.01 0.125 0.133601825842697 0.0544686755556971 0.0344 0.5912 1054600 ACon1_002117 COc1cc(C=O)cc2c3ccccc3[nH]c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J20 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.2416 0.6244 1024517 ACon1_002118 COc1cc2CCNC(C)c2cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J21 mock treatment -0.2 -0.0623 -0.08 -0.176 -0.0882 -0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0954 -0.7991 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J22 mock treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 -0.125 -0.116398174157303 -0.0474548483410286 0.0721 0.3784 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J23 compound treatment -0.3 -0.162 -0.22 -0.143 -0.0552 -0.05 -0.125 -0.116398174157303 -0.0474548483410286 -0.1835 -0.8033 1528803 ACon1_002119 CC1(C)C2(C)CCC1(OC2=O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 J24 compound treatment 0.263 0.401 0.54 0.3 0.388 0.38 1.111 1.1196018258427 0.433412246022565 0.7763 0.9893 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K01 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3503 0.6671 3553784 ACon1_002121 CC[C@@H]1[C@@H](O)N2[C@H]3C[C@@]45C(O)C3C1CC2[C@@H]5N(C)c6ccccc64 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K02 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K03 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.1051 0.4765 3558174 ACon1_002123 CC(O)CCC1=CCC2C(CC1C)OC(=O)C2=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K04 compound treatment -0.222 -0.0843 -0.11 -0.222 -0.134 -0.13 -0.333 -0.324398174157303 -0.132255220223104 -0.2164 -0.9976 3559931 ACon1_002124 CC(=O)NCCCN(CCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)C)C(=O)/C=C/c2ccc(O)cc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K05 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0717 0.7771 3552912 ACon1_002125 C[C@]12O[C@@H]2CC3C(C)(C)CCC[C@]3(C)[C@]41CC[C@](C)(CC(=O)O)O4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K06 compound treatment 0.222 0.36 0.48 0.444 0.532 0.51 0.556 0.564601825842697 0.230184830753652 0.7078 0.955 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K07 mock treatment -0.3 -0.162 -0.22 -0.083 0.00483 0.0 0.889 0.897601825842697 0.365946964584091 0.0887 0.2085 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K08 mock treatment -0.111 0.0267 0.04 -0.583 -0.495 -0.48 -0.222 -0.213398174157303 -0.0870011756129582 -0.3064 -0.6272 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K09 compound treatment 0.733 0.871 1.16 0.615 0.703 0.68 0.125 0.133601825842697 0.0544686755556971 1.0963 0.8125 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K10 compound treatment 0.625 0.763 1.02 0.111 0.199 0.19 -0.1 -0.0913981741573034 -0.037262495951356 0.6783 0.6533 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K11 compound treatment 1.1 1.24 1.58 -0.467 -0.379 -0.37 0.0 0.00860182584269665 0.00350691360733426 0.7016 0.4328 3616404 ACon1_002129 CC(C)C1CCC(=C2CCC(=CC12)C(=O)O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K12 compound treatment 0.0 0.138 0.18 -0.583 -0.495 -0.48 2.0 2.0086018258427 0.556067194301071 0.1505 0.1988 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K13 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.1313 0.6341 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K14 compound treatment 0.125 0.263 0.35 -0.25 -0.162 -0.16 0.625 0.633601825842697 0.258315723349149 0.2612 0.5638 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K15 mock treatment -0.125 0.0127 0.02 0.143 0.231 0.22 -0.125 -0.116398174157303 -0.0474548483410286 0.1114 0.4864 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K16 mock treatment 0.0 0.138 0.18 0.1 0.188 0.18 -0.111 -0.102398174157303 -0.041747131002812 0.1872 0.7141 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K17 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.273 0.281601825842697 0.114807401702559 0.3181 0.8391 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K18 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.0456 0.2133 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K19 compound treatment -0.222 -0.0843 -0.11 -0.5 -0.412 -0.4 0.111 0.119601825842697 0.0487609582174805 -0.2673 -0.6402 3616414 ACon1_002135 CC(C)(O)/C=C/C1=CC(O)C(C)(O)CC1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K20 compound treatment -0.111 0.0267 0.04 -0.417 -0.329 -0.32 -0.111 -0.102398174157303 -0.041747131002812 -0.1875 -0.5798 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K21 compound treatment -0.062 0.0757 0.1 -0.154 -0.0662 -0.06 0.4 0.408601825842697 0.166584551842096 0.1176 0.5732 1116462 ACon1_002137 Nc1c(O)cccc1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K22 compound treatment 1.769 1.91 1.87 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 1.106 0.5914 3559068 ACon1_002138 COc1cc(cc(OC)c1OC)C2OC(C(C)C2C)c3cc(OC)c(OC)c(OC)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K23 mock treatment -0.455 -0.317 -0.42 -0.364 -0.276 -0.27 -0.2 -0.191398174157303 -0.0780319055100464 -0.4443 -0.8756 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 K24 mock treatment -0.692 -0.554 -0.74 -0.35 -0.262 -0.25 -0.333 -0.324398174157303 -0.132255220223104 -0.6507 -0.8192 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L01 compound treatment 0.2 0.338 0.45 0.083 0.171 0.17 0.7 0.708601825842697 0.288892780518166 0.5229 0.9323 3615597 ACon1_002139 COC1OC(=O)C(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43CO4)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L02 compound treatment -0.111 0.0267 0.04 -0.25 -0.162 -0.16 -0.1 -0.0913981741573034 -0.037262495951356 -0.0916 -0.554 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L03 compound treatment -0.333 -0.195 -0.26 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.1989 -0.7428 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L04 compound treatment 0.125 0.263 0.35 -0.25 -0.162 -0.16 -0.1 -0.0913981741573034 -0.037262495951356 0.0906 0.2343 1091317 ACon1_002142 CC(C)CC(=O)CC1(C)CCC(O1)c2ccoc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L05 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 0.3523 0.7185 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L06 compound treatment -0.111 0.0267 0.04 0.583 0.671 0.65 0.0 0.00860182584269665 0.00350691360733426 0.3976 0.6112 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L07 mock treatment -0.364 -0.226 -0.3 -0.714 -0.626 -0.61 -0.4 -0.391398174157303 -0.159570724627427 -0.6168 -0.8861 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L08 mock treatment 0.0 0.138 0.18 -0.5 -0.412 -0.4 -0.2 -0.191398174157303 -0.0780319055100464 -0.1692 -0.3791 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L09 compound treatment -0.571 -0.433 -0.58 -0.286 -0.198 -0.19 -0.455 -0.446398174157303 -0.181993899884707 -0.5503 -0.8642 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L10 compound treatment -0.083 0.0547 0.07 -0.273 -0.185 -0.18 -0.214 -0.205398174157303 -0.083739622848263 -0.1097 -0.5198 3558525 ACon1_002146 COC(=O)CCCCCCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L11 compound treatment -0.632 -0.494 -0.66 -0.818 -0.73 -0.71 -0.318 -0.309398174157303 -0.126139808789301 -0.8625 -0.8838 3558176 ACon1_002147 COc1cc(O)c2C(=O)[C@H](OC(=O)C)[C@H](Oc2c1)c3ccc(O)c(O)c3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L12 compound treatment 1.714 1.85 1.85 2.929 3.02 1.54 -0.062 -0.0533981741573034 -0.0217701203190537 1.9412 0.8077 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L13 compound treatment 0.083 0.221 0.3 0.0 0.0878 0.09 0.083 0.0916018258426967 0.0373455235410472 0.241 0.7792 3559438 ACon1_002149 CC(C)CC(=O)OC1C(Oc2ccc3ccc(=O)oc3c12)C(C)(C)OC(=O)CC(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L14 compound treatment -0.333 -0.195 -0.26 -0.286 -0.198 -0.19 -0.545 -0.536398174157303 -0.218686368487528 -0.3878 -0.992 3559513 ACon1_002150 C[C@]1(C[C@]23CCC4[C@](C)(CO)CCC[C@@]4(C)C3CC1)C=C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L15 mock treatment -0.1 0.0377 0.05 -0.429 -0.341 -0.33 -0.222 -0.213398174157303 -0.0870011756129582 -0.2119 -0.6136 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L16 mock treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 -0.1257 -0.4527 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L17 compound treatment 2.286 2.42 2.02 -0.111 -0.0232 -0.02 -0.222 -0.213398174157303 -0.0870011756129582 1.1017 0.5455 3173755 ACon1_002151 C[C@@]12CC(=O)C3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@]1(O)C(=O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L18 compound treatment 0.0 0.138 0.18 -0.714 -0.626 -0.61 0.125 0.133601825842697 0.0544686755556971 -0.2123 -0.3339 3553165 ACon1_002152 CC#CC#C/C=C\1/OC2(OC=CC2OC(=O)C=C(C)C)C=C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L19 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 -0.064 -0.0553981741573034 -0.0225855085102275 -0.0438 -0.1455 3616420 ACon1_002153 COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L20 compound treatment 0.429 0.567 0.76 0.5 0.588 0.57 -0.091 -0.0823981741573033 -0.0335932490910739 0.7466 0.7874 3557450 ACon1_002154 C[C@@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L21 compound treatment 2.154 2.29 1.98 0.167 0.255 0.25 1.3 1.3086018258427 0.466674782904268 1.5571 0.7586 1023016 ACon1_002155 COc1ccc2ccc(=O)oc2c1CC=C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L22 compound treatment 0.6 0.738 0.99 -0.333 -0.245 -0.24 0.182 0.190601825842697 0.0777072390041506 0.4771 0.469 3557458 ACon1_002156 C[C@@]12CCC3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)C2CC[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L23 mock treatment -0.8 -0.662 -0.89 -1.12 -1.03 -1.0 -1.0 -0.991398174157303 -0.404187181979569 -1.3215 -0.9473 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 L24 mock treatment -0.687 -0.549 -0.73 -0.828 -0.74 -0.72 0.111 0.119601825842697 0.0487609582174805 -0.8096 -0.7881 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M01 compound treatment -0.278 -0.14 -0.19 -0.083 0.00483 0.0 0.18 0.188601825842697 0.0768918508129768 -0.0612 -0.3018 3555864 ACon1_002157 OC(=O)CCCCCCCC(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M02 compound treatment 0.0 0.138 0.18 0.083 0.171 0.17 -0.308 -0.299398174157303 -0.122062867833432 0.1313 0.4758 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M03 compound treatment -0.125 0.0127 0.02 -0.091 -0.00317 0.0 0.111 0.119601825842697 0.0487609582174805 0.0362 0.6995 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M04 compound treatment -0.143 -0.00531 -0.01 0.125 0.213 0.21 0.053 0.0616018258426966 0.0251147006734401 0.1294 0.6228 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M05 compound treatment -0.125 0.0127 0.02 2.538 2.63 1.48 -0.222 -0.213398174157303 -0.0870011756129582 0.8117 0.549 3553564 ACon1_002161 CC(C)c1cc2C(O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)C34)c2c(O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M06 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 0.0659 0.3444 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M07 compound treatment -0.111 0.0267 0.04 -0.114 -0.0262 -0.03 -0.25 -0.241398174157303 -0.0984166102893915 -0.0509 -0.4721 3616426 ACon1_002163 CC1CC(=O)C2C(O)(C1)CC(O)C34OC4c5c(O)cccc5C(=O)C23O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M08 compound treatment -0.25 -0.112 -0.15 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 -0.1474 -0.7951 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M09 mock treatment -0.4 -0.262 -0.35 0.103 0.191 0.18 -0.25 -0.241398174157303 -0.0984166102893915 -0.1526 -0.3736 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M10 mock treatment -0.25 -0.112 -0.15 -0.222 -0.134 -0.13 -0.375 -0.366398174157303 -0.149378372237754 -0.2479 -0.9979 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M11 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M12 compound treatment -0.375 -0.237 -0.32 0.0 0.0878 0.09 -0.375 -0.366398174157303 -0.149378372237754 -0.2203 -0.6106 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M13 mock treatment 0.071 0.209 0.28 -0.091 -0.00317 0.0 -0.294 -0.285398174157303 -0.116355150495215 0.0921 0.3047 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M14 mock treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 -0.3 -0.291398174157303 -0.118801315068737 -0.0994 -0.3077 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M15 compound treatment 0.125 0.263 0.35 0.222 0.31 0.3 0.375 0.383601825842697 0.156392199452423 0.4662 0.9562 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M16 compound treatment 0.143 0.281 0.38 1.7 1.79 1.3 0.375 0.383601825842697 0.156392199452423 1.0572 0.7764 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M17 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 0.333 0.341601825842697 0.139269047437773 0.3755 0.938 3616436 ACon1_002169 CC1(CO)CC(=O)CC2(C)C1CCC3=C2COC3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M18 compound treatment 0.0 0.138 0.18 1.708 1.8 1.3 -0.375 -0.366398174157303 -0.149378372237754 0.7715 0.5831 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M19 compound treatment 0.125 0.263 0.35 0.111 0.199 0.19 -0.125 -0.116398174157303 -0.0474548483410286 0.2865 0.7104 3616437 ACon1_002171 CCCc1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M20 compound treatment 0.0 0.138 0.18 -0.167 -0.0792 -0.08 -0.125 -0.116398174157303 -0.0474548483410286 0.0346 0.1689 3555795 ACon1_002172 O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc5ccccc15 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M21 compound treatment -0.091 0.0467 0.06 -0.15 -0.0622 -0.06 -0.125 -0.116398174157303 -0.0474548483410286 -0.0261 -0.2642 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M22 compound treatment 0.111 0.249 0.33 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.1438 0.4257 3554747 ACon1_002174 COC1=CC(=O)CC(C)C21Oc3cc(OC)cc(OC)c3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M23 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.1011 0.9443 3554983 ACon1_002175 COc1cc(O)c2C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C3c2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 M24 compound treatment -0.4 -0.262 -0.35 -0.125 -0.0372 -0.04 -0.2 -0.191398174157303 -0.0780319055100464 -0.2683 -0.7431 3616440 ACon1_002176 Oc1ccc(CCCCC(=O)CCc2ccc(O)c(O)c2)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N01 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.167 -0.158398174157303 -0.0645780003556786 0.0216 0.1999 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N02 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N03 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.0134 0.1318 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N04 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.3546 0.6178 3553392 ACon1_002180 CC(=O)OCC#Cc1ccc(s1)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N05 compound treatment 0.286 0.424 0.57 -0.08 0.00783 0.01 0.0 0.00860182584269665 0.00350691360733426 0.3334 0.5886 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N06 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3781 0.6602 3559417 ACon1_002182 COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CCC3=CC(=O)OC3)C(=CC[C@@H]12)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N07 compound treatment -0.286 -0.148 -0.2 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.1254 -0.6284 3616447 ACon1_002183 CNc1ccccc1C(=O)OC2OC(C)C(O)C(O)C2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N08 compound treatment -0.143 -0.00531 -0.01 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.015 -0.6316 3559635 ACon1_002184 CC(=CC(O)C/C(=C\CCC(C)(O)C=C)/C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N09 mock treatment -0.4 -0.262 -0.35 -0.182 -0.0942 -0.09 -0.125 -0.116398174157303 -0.0474548483410286 -0.2825 -0.7731 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N10 mock treatment -0.125 0.0127 0.02 -0.167 -0.0792 -0.08 -0.143 -0.134398174157303 -0.0547933420615929 -0.0661 -0.6904 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N11 compound treatment -0.2 -0.0623 -0.08 -0.143 -0.0552 -0.05 0.143 0.151601825842697 0.0618071692762614 -0.0432 -0.3707 3616448 ACon1_002185 CCC[C@@H](O)[C@H](O)[C@@H]1CC(=CC(=O)O1)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N12 compound treatment 0.091 0.229 0.31 0.214 0.302 0.29 0.444 0.452601825842697 0.184523092047919 0.4518 0.9791 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N13 mock treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 0.0176 0.0729 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N14 mock treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.083 -0.0743981741573033 -0.0303316963263787 0.0275 0.3035 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N15 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N16 compound treatment -0.143 -0.00531 -0.01 -0.187 -0.0992 -0.1 0.0 0.00860182584269665 0.00350691360733426 -0.0575 -0.5969 3552715 ACon1_002188 C[C@@H]1CCC2[C@@H](C)C(=O)OC3O[C@@]4(C)CCC1[C@@]23OO4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N17 compound treatment 0.286 0.424 0.57 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3781 0.6602 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N18 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.2155 0.5463 3559502 ACon1_002190 COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@H]4C[C@]3(CC4=C)CCC12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N19 compound treatment -0.125 0.0127 0.02 -0.1 -0.0122 -0.01 -0.125 -0.116398174157303 -0.0474548483410286 -0.0244 -0.4716 3559390 ACon1_002191 Oc1ccc2C(=O)C(C(Oc2c1)c3ccc(O)c(O)c3)C4C(Oc5cc(O)ccc5C4=O)c6ccc(O)c(O)c6 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N20 compound treatment 0.143 0.281 0.38 -0.222 -0.134 -0.13 0.25 0.258601825842697 0.10543043750406 0.2025 0.4929 3559784 ACon1_002192 O=C1/C(=C/2\Nc3ccccc3C2=O)/Nc4ccccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N21 compound treatment -0.222 -0.0843 -0.11 -0.092 -0.00417 0.0 -0.25 -0.241398174157303 -0.0984166102893915 -0.1242 -0.8299 1090111 ACon1_002193 CC(=C)C1Cc2cc(ccc2O1)C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N22 compound treatment -0.333 -0.195 -0.26 0.8 0.888 0.86 0.0 0.00860182584269665 0.00350691360733426 0.3476 0.3869 3557455 ACon1_002194 C[C@@]12CCC3[C@@H](CCC4=CC(=O)C=C[C@]34C)C2CCC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N23 compound treatment 0.125 0.263 0.35 2.0 2.09 1.37 0.143 0.151601825842697 0.0618071692762614 1.031 0.7269 3553947 ACon1_002195 CC1=CCC[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 N24 compound treatment 2.0 2.14 1.94 0.286 0.374 0.36 0.571 0.579601825842697 0.236300242187456 1.4657 0.7373 1737132 ACon1_002196 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O01 compound treatment 0.25 0.388 0.52 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.2944 0.568 3554295 ACon1_002197 CCCCCCCC1OC(=O)CCC(O)/C=C/C(O)C1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O02 compound treatment 0.625 0.763 1.02 -0.125 -0.0372 -0.04 0.111 0.119601825842697 0.0487609582174805 0.596 0.5836 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O03 compound treatment -0.25 -0.112 -0.15 0.0 0.0878 0.09 0.045 0.0536018258426966 0.0218531479087449 -0.025 -0.1435 3558022 ACon1_002199 C/C/1=C\[C@H](O)C2[C@H](OC(=O)C2=C)/C=C(\CO)/CCC1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O04 compound treatment -0.125 0.0127 0.02 -0.2 -0.112 -0.11 -0.111 -0.102398174157303 -0.041747131002812 -0.077 -0.655 3616451 ACon1_002200 CC(=O)N(O)CCCCCNC(=O)CC(O)(CC(=O)NCCCCCN(O)C(=O)C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O05 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 -0.333 -0.324398174157303 -0.132255220223104 0.272 0.5022 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O06 compound treatment 0.222 0.36 0.48 -0.091 -0.00317 0.0 0.333 0.341601825842697 0.139269047437773 0.3562 0.7116 3616299 ACon1_002202 COC(=O)Cc1c(oc2cc(C)cc(O)c2c1=O)C(=CC(=O)O)Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O07 compound treatment 0.556 0.694 0.93 0.5 0.588 0.57 0.6 0.608601825842697 0.248123370959476 1.0072 0.9026 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O08 compound treatment -0.2 -0.0623 -0.08 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0987 -0.7989 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O09 compound treatment -0.2 -0.0623 -0.08 0.083 0.171 0.17 0.1 0.108601825842697 0.0442763231660246 0.073 0.3832 3616458 ACon1_002205 COc1cc(O)c(C(=O)c2c(O)cc(C)cc2O)c(c1)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O10 compound treatment 0.083 0.221 0.3 -0.1 -0.0122 -0.01 -0.091 -0.0823981741573033 -0.0335932490910739 0.1441 0.485 1063449 ACon1_002206 COc1c(C)c(OCC=C(C)C)cc(CO)c1CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O11 mock treatment -0.6 -0.462 -0.62 -0.091 -0.00317 0.0 -0.273 -0.264398174157303 -0.10779357448789 -0.4208 -0.6708 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O12 mock treatment -0.583 -0.445 -0.6 -0.467 -0.379 -0.37 -0.125 -0.116398174157303 -0.0474548483410286 -0.583 -0.8317 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O13 compound treatment 1.0 1.14 1.52 -0.125 -0.0372 -0.04 -0.333 -0.324398174157303 -0.132255220223104 0.7809 0.5114 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O14 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.1339 0.6493 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O15 compound treatment 0.5 0.638 0.85 -0.1 -0.0122 -0.01 0.125 0.133601825842697 0.0544686755556971 0.5168 0.605 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O16 compound treatment 0.667 0.805 1.08 0.2 0.288 0.28 -0.222 -0.213398174157303 -0.0870011756129582 0.7317 0.6565 3616465 ACon1_002210 COC1OC2C(c3ccc4OCOc4c13)[N+](C)([O-])CCc5cc6OCOc6cc25 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O17 compound treatment 0.25 0.388 0.52 0.125 0.213 0.21 0.4 0.408601825842697 0.166584551842096 0.5144 0.8837 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O18 compound treatment -0.111 0.0267 0.04 -0.455 -0.367 -0.36 -0.111 -0.102398174157303 -0.041747131002812 -0.2088 -0.5803 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O19 compound treatment 0.0 0.138 0.18 0.364 0.452 0.44 0.182 0.190601825842697 0.0777072390041506 0.4037 0.8394 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O20 compound treatment 0.917 1.05 1.41 -0.182 -0.0942 -0.09 -0.081 -0.0723981741573033 -0.0295163081352049 0.7443 0.5267 3554660 ACon1_002214 COC(=O)C1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(=C1c4ccc(O)cc4)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O21 compound treatment 0.4 0.538 0.72 -0.167 -0.0792 -0.08 1.455 1.4636018258427 0.490439007653642 0.6539 0.7486 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O22 compound treatment 0.167 0.305 0.41 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2863 0.688 3558516 ACon1_002216 COC(=O)C(C(O)c1ccc(O)c(OC)c1)C(CO)Cc2ccc(O)c(OC)c2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O23 compound treatment 1.091 1.23 1.57 -0.091 -0.00317 0.0 -0.143 -0.134398174157303 -0.0547933420615929 0.8752 0.5558 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 O24 compound treatment 0.125 0.263 0.35 -0.5 -0.412 -0.4 -0.222 -0.213398174157303 -0.0870011756129582 -0.0779 -0.1446 3616478 ACon1_002218 CC1CCC2(C)C(CC(O)C(O)C32CO3)C1(C)CCC4=CC(=O)OC4O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P01 compound treatment -0.3 -0.162 -0.22 -0.286 -0.198 -0.19 -0.545 -0.536398174157303 -0.218686368487528 -0.3623 -0.9983 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P02 compound treatment -0.125 0.0127 0.02 -0.231 -0.143 -0.14 -0.3 -0.291398174157303 -0.118801315068737 -0.1388 -0.7572 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P03 compound treatment -0.222 -0.0843 -0.11 0.125 0.213 0.21 -0.375 -0.366398174157303 -0.149378372237754 -0.0323 -0.1161 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P04 compound treatment 0.111 0.249 0.33 0.125 0.213 0.21 -0.3 -0.291398174157303 -0.118801315068737 0.2423 0.5928 3559446 ACon1_002222 COc1cc2OC(C)(C)C=Cc2cc1C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P05 compound treatment -0.083 0.0547 0.07 -0.3 -0.212 -0.21 0.222 0.230601825842697 0.0940150028276267 -0.0221 -0.0932 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P06 compound treatment 0.091 0.229 0.31 0.214 0.302 0.29 -0.111 -0.102398174157303 -0.041747131002812 0.3211 0.7556 3558178 ACon1_002224 CC1(O)CCCC2(C)CCC(CC12)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P07 compound treatment -0.273 -0.135 -0.18 -0.16 -0.0722 -0.07 -0.1 -0.0913981741573034 -0.037262495951356 -0.1663 -0.8422 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P08 compound treatment -0.125 0.0127 0.02 -0.364 -0.276 -0.27 -0.111 -0.102398174157303 -0.041747131002812 -0.1687 -0.6221 3559717 ACon1_002226 CC1(C)CC(=O)c2ccc(O)cc2O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P09 compound treatment 0.091 0.229 0.31 0.5 0.588 0.57 0.357 0.365601825842697 0.149053705731859 0.5912 0.8916 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P10 compound treatment -0.25 -0.112 -0.15 -0.2 -0.112 -0.11 -0.733 -0.724398174157303 -0.295332858457866 -0.3199 -0.9175 3557753 ACon1_002228 CC(O)/C=C/C1(O)C(=CC(=O)CC1(C)C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P11 mock treatment -0.643 -0.505 -0.68 -1.0 -0.912 -0.88 -0.9 -0.891398174157303 -0.363417772420879 -1.1097 -0.9487 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P12 mock treatment -0.533 -0.395 -0.53 -0.8 -0.712 -0.69 -0.3 -0.291398174157303 -0.118801315068737 -0.7718 -0.8802 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P13 compound treatment -0.111 0.0267 0.04 1.5 1.59 1.24 0.1 0.108601825842697 0.0442763231660246 0.7632 0.6139 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P14 compound treatment 0.3 0.438 0.59 -0.2 -0.112 -0.11 -0.1 -0.0913981741573034 -0.037262495951356 0.2536 0.4253 3553129 ACon1_002230 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]3(C)[C@H]1C=CC3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P15 compound treatment -0.222 -0.0843 -0.11 -0.1 -0.0122 -0.01 -0.375 -0.366398174157303 -0.149378372237754 -0.1581 -0.8433 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P16 compound treatment 0.125 0.263 0.35 0.2 0.288 0.28 0.222 0.230601825842697 0.0940150028276267 0.4179 0.9124 3552697 ACon1_002232 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@@H](CCC2(O)CO)C3(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P17 compound treatment 1.5 1.64 1.77 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 1.1342 0.6376 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P18 compound treatment -0.3 -0.162 -0.22 0.071 0.159 0.15 0.125 0.133601825842697 0.0544686755556971 -0.005 -0.0185 3559496 ACon1_002234 COC(=O)C[C@H](C)CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P19 compound treatment 3.125 3.26 2.19 1.611 1.7 1.27 -0.2 -0.191398174157303 -0.0780319055100464 1.9545 0.7713 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P20 compound treatment 0.0 0.138 0.18 0.167 0.255 0.25 0.222 0.230601825842697 0.0940150028276267 0.303 0.9414 3557448 ACon1_002236 C[C@@]12CCC3[C@@H](CCc4cc(O)ccc34)C2CC[C@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P21 compound treatment -0.133 0.00469 0.01 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 -0.0041 -0.0315 3559463 ACon1_002237 C/C(=C\CCC(C)(O)C=C)/CCC(O)C(C)(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P22 compound treatment 1.714 1.85 1.85 0.2 0.288 0.28 2.8 2.8086018258427 0.621124280706909 1.587 0.8055 3557457 ACon1_002238 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P23 compound treatment -0.154 -0.0163 -0.02 0.25 0.338 0.33 0.056 0.0646018258426967 0.0263377829602008 0.1915 0.5822 3559434 ACon1_002239 CCCCCCCCCCCC=C=CCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2296 P24 compound treatment -0.083 0.0547 0.07 -0.045 0.0428 0.04 0.273 0.281601825842697 0.114807401702559 0.1324 0.9308 3559647 ACon1_002240 COc1ccc2C(=O)/C(=C/c3ccccc3)/Oc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A01 compound treatment -0.273 -0.135 -0.18 0.3 0.388 0.38 -0.241 -0.232398174157303 -0.0947473634291094 0.0577 0.1349 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A02 compound treatment -0.3 -0.162 -0.22 -0.1 -0.0122 -0.01 25.4 25.4086018258427 0.888521933782807 0.3809 0.4164 3559403 ACon1_002242 O=CNCCc1c[nH]c2ccccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A03 compound treatment 0.0 0.138 0.18 0.813 0.901 0.87 0.375 0.383601825842697 0.156392199452423 0.7002 0.7736 1060832 ACon1_002243 OCC(Cc1ccccc1)NC(=O)c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A04 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 1.222 1.2306018258427 0.453575794930475 0.4172 0.8398 3555658 ACon1_002244 O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2)Cc3ccccc3)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A05 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.1979 0.5249 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A06 compound treatment 0.429 0.567 0.76 -0.167 -0.0792 -0.08 0.714 0.722601825842697 0.294600497856383 0.5632 0.6898 1032994 ACon1_002246 O=C1CC(Oc2ccccc12)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A07 compound treatment -0.125 0.0127 0.02 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 0.123 0.6362 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A08 compound treatment 0.125 0.263 0.35 -0.222 -0.134 -0.13 0.778 0.786601825842697 0.320692919973945 0.3129 0.6347 3557592 ACon1_002248 CC1(C)CCCC2(C)C(CCC(=C)C(O)CO)C(C)(O)CCC12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A09 compound treatment 0.067 0.205 0.27 -0.034 0.0538 0.05 0.714 0.722601825842697 0.294600497856383 0.3582 0.8834 3559707 ACon1_002249 COc1ccc2C=C(COc2c1)c3cc(O)c(O)cc3OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A10 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 0.143 0.151601825842697 0.0618071692762614 0.2531 0.9257 3559278 ACon1_002250 CC1=CC(=O)C[C@]2(C)CC[C@H](CC12)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A11 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.375 0.383601825842697 0.156392199452423 0.1492 0.8343 3559492 ACon1_002251 C[C@@H]1CCC2C(=CC(=O)CC2(C)C)[C@@]1(C)CC/C(=C/CO)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A12 compound treatment -0.125 0.0127 0.02 -0.143 -0.0552 -0.05 0.857 0.865601825842697 0.35290075352531 0.1827 0.5113 3616487 ACon1_002252 CC1OC(=O)CC2C(=CC3CC(C)(C)CC321)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A13 mock treatment -0.222 -0.0843 -0.11 -0.091 -0.00317 0.0 -0.362 -0.353398174157303 -0.144078348995125 -0.15 -0.82 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A14 mock treatment -0.286 -0.148 -0.2 0.0 0.0878 0.09 -0.182 -0.173398174157303 -0.0706934117894821 -0.1062 -0.4677 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A15 compound treatment 0.143 0.281 0.38 1.1 1.19 1.1 -0.125 -0.116398174157303 -0.0474548483410286 0.8229 0.7089 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A16 compound treatment 0.0 0.138 0.18 -0.375 -0.287 -0.28 0.5 0.508601825842697 0.207353961400786 0.0654 0.1667 1637425 ACon1_002254 Cc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A17 compound treatment -0.375 -0.237 -0.32 -0.143 -0.0552 -0.05 -0.333 -0.324398174157303 -0.132255220223104 -0.2903 -0.8348 3558320 ACon1_002255 COc1cc(/C=C/C(=O)NCCCCNC(=O)C)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A18 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.009 -0.2243 3553473 ACon1_002256 CC(C)(O)C1=CCC2(COC3C2)C1CCC3(O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A19 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 0.125 0.133601825842697 0.0544686755556971 0.2489 0.9154 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A20 compound treatment -0.071 0.0667 0.09 0.2 0.288 0.28 0.0 0.00860182584269665 0.00350691360733426 0.2144 0.7327 3616491 ACon1_002258 COc1cc(oc(=O)c1C)/C(=C/C(=C\C(=O)O)/C)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A21 compound treatment 0.231 0.369 0.49 0.308 0.396 0.38 0.556 0.564601825842697 0.230184830753652 0.6387 0.9599 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A22 compound treatment 0.375 0.513 0.69 0.462 0.55 0.53 0.571 0.579601825842697 0.236300242187456 0.8395 0.9334 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A23 compound treatment 0.5 0.638 0.85 0.071 0.159 0.15 0.25 0.258601825842697 0.10543043750406 0.6418 0.7355 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 A24 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 -0.146 -0.137398174157303 -0.0560164243483536 0.0431 0.2158 1062887 ACon1_002262 CC1C(=O)c2cc3OCOc3cc2CCN(C)Cc4c5OCOc5ccc14 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B01 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 0.059 0.0676018258426967 0.0275608652469615 0.2118 0.5603 1047225 ACon1_002263 COC1C(O)CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C1C(=O)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B02 mock treatment 0.143 0.281 0.38 -0.143 -0.0552 -0.05 -0.25 -0.241398174157303 -0.0984166102893915 0.129 0.3294 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B03 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 0.0581 0.3003 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B04 mock treatment 0.0 0.138 0.18 0.5 0.588 0.57 -0.111 -0.102398174157303 -0.041747131002812 0.4108 0.685 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B05 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.111 -0.102398174157303 -0.041747131002812 0.1313 0.6341 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B06 mock treatment 0.0 0.138 0.18 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.2373 0.8196 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B07 compound treatment 0.625 0.763 1.02 0.5 0.588 0.57 0.5 0.508601825842697 0.207353961400786 1.037 0.8744 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B08 mock treatment -0.25 -0.112 -0.15 0.1 0.188 0.18 0.111 0.119601825842697 0.0487609582174805 0.0465 0.193 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B09 compound treatment -0.556 -0.418 -0.56 -0.174 -0.0862 -0.08 0.0 0.00860182584269665 0.00350691360733426 -0.369 -0.6526 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B10 mock treatment -0.111 0.0267 0.04 -0.111 -0.0232 -0.02 -0.25 -0.241398174157303 -0.0984166102893915 -0.0492 -0.4593 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B11 compound treatment 0.4 0.538 0.72 0.375 0.463 0.45 0.0 0.00860182584269665 0.00350691360733426 0.6757 0.7978 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B12 mock treatment 1.0 1.14 1.52 0.143 0.231 0.22 0.286 0.294601825842697 0.120107424945189 1.0764 0.6981 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B13 mock treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 0.222 0.230601825842697 0.0940150028276267 0.0699 0.2693 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B14 mock treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.0523 -0.8715 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B15 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 -0.15 -0.141398174157303 -0.0576472007307012 0.1626 0.4263 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B16 mock treatment -0.143 -0.00531 -0.01 -0.182 -0.0942 -0.09 -0.3 -0.291398174157303 -0.118801315068737 -0.1253 -0.836 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B17 compound treatment 0.125 0.263 0.35 -0.111 -0.0232 -0.02 -0.2 -0.191398174157303 -0.0780319055100464 0.1447 0.4016 3555288 ACon1_002270 COc1ccc2CC3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2C54CCN3C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B18 mock treatment 0.286 0.424 0.57 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.331 0.5727 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B19 compound treatment -0.111 0.0267 0.04 -0.091 -0.00317 0.0 -0.333 -0.324398174157303 -0.132255220223104 -0.0575 -0.4199 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B20 mock treatment -0.125 0.0127 0.02 -0.1 -0.0122 -0.01 -0.1 -0.0913981741573034 -0.037262495951356 -0.0185 -0.4348 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B21 compound treatment 0.7 0.838 1.12 -0.25 -0.162 -0.16 0.222 0.230601825842697 0.0940150028276267 0.6101 0.5377 3559603 ACon1_002272 CC1(C)CCCC2C3(C)CCC(C)(CC3CCC21O)C(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B22 mock treatment -0.111 0.0267 0.04 -0.3 -0.212 -0.21 -0.182 -0.173398174157303 -0.0706934117894821 -0.1388 -0.6305 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B23 compound treatment 0.857 0.995 1.33 -0.375 -0.287 -0.28 -0.057 -0.0483981741573034 -0.0197316498411192 0.5957 0.4385 3558670 ACon1_002273 Oc1ccc2c(cc3NC(=O)c4cc5OCOc5c2c34)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 B24 mock treatment 1.0 1.14 1.52 0.0 0.0878 0.09 0.556 0.564601825842697 0.230184830753652 1.06 0.6881 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C01 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.0384 -0.6198 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C02 compound treatment -0.091 0.0467 0.06 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0872 0.8258 3559945 ACon1_002275 OC[C@H]1O[C@@H](OC(C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C03 compound treatment 0.125 0.263 0.35 -0.25 -0.162 -0.16 0.154 0.162601825842697 0.0662918043277173 0.1504 0.3852 3558659 ACon1_002276 CC(C)(O)c1ccc2c(CCC3C(C)(CCCC32C)C(=O)O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C04 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 -0.222 -0.213398174157303 -0.0870011756129582 0.0492 0.2414 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C05 compound treatment 0.333 0.471 0.63 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.4666 0.727 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C06 compound treatment 0.222 0.36 0.48 -0.235 -0.147 -0.14 -0.2 -0.191398174157303 -0.0780319055100464 0.1503 0.2961 3616509 ACon1_002279 CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C07 compound treatment -0.077 0.0607 0.08 -0.25 -0.162 -0.16 0.444 0.452601825842697 0.184523092047919 0.0627 0.2454 3554995 ACon1_002280 COc1cc(O)cc2cc3OC(C)(O)CC(=O)c3c(O)c12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C08 compound treatment -0.5 -0.362 -0.48 0.083 0.171 0.17 0.0 0.00860182584269665 0.00350691360733426 -0.1821 -0.3558 3554703 ACon1_002281 COC(=O)c1cc(O)cc(O)c1C(=O)c2c(O)cc(C)cc2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C09 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.154 -0.145398174157303 -0.0592779771130488 0.1211 0.5735 3559543 ACon1_002282 C[C@]12C[C@H]3OC(=O)C(=C)[C@H]3CC2C(=C)CC[C@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C10 compound treatment 2.3 2.44 2.02 0.364 0.452 0.44 -0.083 -0.0743981741573033 -0.0303316963263787 1.4019 0.6779 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C11 mock treatment 0.0 0.138 0.18 0.111 0.199 0.19 -0.083 -0.0743981741573033 -0.0303316963263787 0.1999 0.7457 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C12 mock treatment -0.222 -0.0843 -0.11 -0.385 -0.297 -0.29 -0.3 -0.291398174157303 -0.118801315068737 -0.2998 -0.9055 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C13 compound treatment 0.625 0.763 1.02 0.25 0.338 0.33 0.222 0.230601825842697 0.0940150028276267 0.8318 0.7739 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C14 compound treatment 0.375 0.513 0.69 0.273 0.361 0.35 0.182 0.190601825842697 0.0777072390041506 0.6423 0.8307 3616510 ACon1_002285 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)C=CC(=O)C4(C)C3C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C15 mock treatment -0.25 -0.112 -0.15 0.25 0.338 0.33 0.0 0.00860182584269665 0.00350691360733426 0.1042 0.2895 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C16 mock treatment 0.222 0.36 0.48 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.2728 0.5672 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C17 compound treatment -0.111 0.0267 0.04 0.091 0.179 0.17 -0.111 -0.102398174157303 -0.041747131002812 0.0965 0.531 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C18 compound treatment 0.0 0.138 0.18 0.692 0.78 0.76 0.0 0.00860182584269665 0.00350691360733426 0.5442 0.7003 3559669 ACon1_002287 COC(=O)C1(C)CCCC(=C)C1CC/C(=C/CCC2=CC(=O)OC2)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C19 compound treatment 0.4 0.538 0.72 0.455 0.543 0.53 0.3 0.308601825842697 0.125815142283405 0.7911 0.8797 3555826 ACon1_002288 OC(=O)C1OC(=O)C(CCCCCCCCC=C)C1(O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C20 compound treatment -0.143 -0.00531 -0.01 -0.167 -0.0792 -0.08 0.125 0.133601825842697 0.0544686755556971 -0.0169 -0.1793 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C21 compound treatment -0.529 -0.391 -0.52 -0.462 -0.374 -0.36 -0.273 -0.264398174157303 -0.10779357448789 -0.5734 -0.8885 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C22 compound treatment 1.538 1.68 1.78 0.083 0.171 0.17 0.0 0.00860182584269665 0.00350691360733426 1.1273 0.6293 3616517 ACon1_002291 COC(=O)CC1(C/C=C(\C)/CCC=C(C)C)CC(=O)CCC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C23 compound treatment -0.083 0.0547 0.07 -0.182 -0.0942 -0.09 2.1 2.1086018258427 0.56583064719889 0.3162 0.5474 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 C24 compound treatment 2.0 2.14 1.94 -0.071 0.0168 0.02 -0.062 -0.0533981741573034 -0.0217701203190537 1.1171 0.5757 3069520 ACon1_002293 COc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D01 compound treatment 0.0 0.138 0.18 0.333 0.421 0.41 0.2 0.208601825842697 0.0850457327247149 0.3906 0.8583 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D02 mock treatment -0.3 -0.162 -0.22 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 -0.1541 -0.6895 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D03 compound treatment 0.333 0.471 0.63 0.222 0.31 0.3 0.0 0.00860182584269665 0.00350691360733426 0.5385 0.7725 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D04 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.1574 0.7761 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D05 compound treatment 1.8 1.94 1.88 0.1 0.188 0.18 0.889 0.897601825842697 0.365946964584091 1.4007 0.7287 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D06 mock treatment -0.222 -0.0843 -0.11 -0.538 -0.45 -0.44 0.5 0.508601825842697 0.207353961400786 -0.197 -0.3975 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D07 compound treatment 1.923 2.06 1.92 0.313 0.401 0.39 0.222 0.230601825842697 0.0940150028276267 1.3853 0.7073 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D08 mock treatment 0.0 0.138 0.18 -0.133 -0.0452 -0.04 -0.111 -0.102398174157303 -0.041747131002812 0.0569 0.2938 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D09 compound treatment 0.444 0.582 0.78 0.143 0.231 0.22 0.1 0.108601825842697 0.0442763231660246 0.6035 0.7449 3616530 ACon1_002298 CC(C)(O)CCc1cc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2cc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D10 mock treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 -0.062 -0.0533981741573034 -0.0217701203190537 -0.1142 -0.4146 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D11 mock treatment -0.25 -0.112 -0.15 -0.526 -0.438 -0.42 -0.471 -0.462398174157303 -0.188517005414097 -0.4405 -0.9027 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D12 mock treatment -0.167 -0.0293 -0.04 -0.208 -0.12 -0.12 -0.238 -0.229398174157303 -0.0935242811423487 -0.1438 -0.9317 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D13 compound treatment -0.091 0.0467 0.06 0.231 0.319 0.31 0.0 0.00860182584269665 0.00350691360733426 0.2163 0.6867 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D14 mock treatment -0.222 -0.0843 -0.11 -0.143 -0.0552 -0.05 -0.222 -0.213398174157303 -0.0870011756129582 -0.1461 -0.961 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D15 mock treatment -0.3 -0.162 -0.22 -0.25 -0.162 -0.16 -0.2 -0.191398174157303 -0.0780319055100464 -0.261 -0.9355 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D16 mock treatment -0.3 -0.162 -0.22 -0.143 -0.0552 -0.05 -0.3 -0.291398174157303 -0.118801315068737 -0.2247 -0.8879 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D17 compound treatment 0.222 0.36 0.48 -0.2 -0.112 -0.11 0.222 0.230601825842697 0.0940150028276267 0.2692 0.5364 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D18 mock treatment -0.417 -0.279 -0.37 -0.588 -0.5 -0.48 0.0 0.00860182584269665 0.00350691360733426 -0.4932 -0.8064 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D19 compound treatment -0.071 0.0667 0.09 0.278 0.366 0.35 -0.125 -0.116398174157303 -0.0474548483410286 0.2286 0.6206 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D20 mock treatment -0.364 -0.226 -0.3 -0.667 -0.579 -0.56 -0.064 -0.0553981741573034 -0.0225855085102275 -0.5115 -0.8022 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D21 compound treatment 0.125 0.263 0.35 -0.25 -0.162 -0.16 -0.167 -0.158398174157303 -0.0645780003556786 0.0748 0.1918 3559708 ACon1_002302 CC(OC(=O)/C=C(/C)\COC(=O)C)c1ccc(O)c(c1)C(=O)C=C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D22 mock treatment -1.025 -0.887 -1.19 -0.364 -0.276 -0.27 -1.25 -1.2413981741573 -0.506110705876295 -1.1314 -0.8591 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D23 compound treatment -0.565 -0.427 -0.57 -0.722 -0.634 -0.61 -0.312 -0.303398174157303 -0.12369364421578 -0.7557 -0.8915 3558805 ACon1_002303 CC1[C@@H]2CCC3(C)OC43C(O)C=C(C)C4[C@H]2OC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 D24 mock treatment -0.854 -0.716 -0.96 -0.2 -0.112 -0.11 -0.316 -0.307398174157303 -0.125324420598127 -0.6879 -0.7079 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E01 mock treatment -0.111 0.0267 0.04 -0.536 -0.448 -0.43 0.0 0.00860182584269665 0.00350691360733426 -0.2279 -0.5234 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E02 mock treatment -0.286 -0.148 -0.2 -0.357 -0.269 -0.26 0.0 0.00860182584269665 0.00350691360733426 -0.2629 -0.8028 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E03 compound treatment 0.0 0.138 0.18 0.833 0.921 0.89 -0.091 -0.0823981741573033 -0.0335932490910739 0.6016 0.6604 3616539 ACon1_002304 COc1cccc2C(=O)c3c(C(=O)c12)c(O)cc4CC(C)(O)CC(=O)c43 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E04 compound treatment 0.0 0.138 0.18 1.125 1.21 1.11 0.0 0.00860182584269665 0.00350691360733426 0.748 0.666 3616542 ACon1_002305 CC(O)/C=C/C1(O)C(C)CC(O)CC1(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E05 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.0953 0.5141 1054502 ACon1_002306 COc1cc2n(C)c3ccccc3c(=O)c2c(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E06 compound treatment 0.125 0.263 0.35 -0.029 0.0588 0.06 0.333 0.341601825842697 0.139269047437773 0.316 0.8272 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E07 compound treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 5.0 5.0086018258427 0.717962705295013 0.3985 0.5447 3616548 ACon1_002308 CC(O)CC1CCC(O)C(C)C(=O)OC(CC(C)O)CCC(O)C(C)C(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E08 compound treatment -0.273 -0.135 -0.18 -0.182 -0.0942 -0.09 -0.364 -0.355398174157303 -0.144893737186298 -0.2407 -0.9666 3559871 ACon1_002309 C/C=C\1/CN2C3Cc4c([nH]c5ccc(O)cc45)C2(O)CC1C3CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E09 mock treatment -0.222 -0.0843 -0.11 -0.3 -0.212 -0.21 -0.222 -0.213398174157303 -0.0870011756129582 -0.2339 -0.9358 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E10 mock treatment -0.444 -0.306 -0.41 -0.143 -0.0552 -0.05 -0.064 -0.0553981741573034 -0.0225855085102275 -0.2803 -0.6778 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E11 compound treatment 0.125 0.263 0.35 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.1739 0.4896 3559551 ACon1_002310 C[C@H]1C[C@H]2OC(=O)C(=C2CC/C(=C/CC1=O)/C)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E12 compound treatment 0.125 0.263 0.35 -0.222 -0.134 -0.13 -0.143 -0.134398174157303 -0.0547933420615929 0.0961 0.254 3616552 ACon1_002311 CC1CCC2C(=CC3(O)CC(C)(C)CC123)C(=O)OC4OC(C)C(O)C(O)C4O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E13 compound treatment 0.0 0.138 0.18 0.147 0.235 0.23 0.0 0.00860182584269665 0.00350691360733426 0.2396 0.8189 3420076 ACon1_002312 CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E14 compound treatment 0.286 0.424 0.57 -0.224 -0.136 -0.13 0.238 0.246601825842697 0.100538108357017 0.3089 0.5235 3559755 ACon1_002313 CC1(CCCC(C)(C)C2C3CCC21)C3CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E15 compound treatment 0.231 0.369 0.49 -0.125 -0.0372 -0.04 0.091 0.0996018258426967 0.0406070763057424 0.2872 0.5793 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E16 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.2273 0.8225 3559326 ACon1_002315 CC(=CCC/C(=C/CC(O)/C(=C/Cc1cc(ccc1O)C(=O)O)/C)/C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E17 mock treatment -0.125 0.0127 0.02 -0.4 -0.312 -0.3 0.0 0.00860182584269665 0.00350691360733426 -0.1627 -0.5374 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E18 mock treatment -0.25 -0.112 -0.15 -0.241 -0.153 -0.15 -0.125 -0.116398174157303 -0.0474548483410286 -0.1997 -0.9233 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E19 compound treatment 0.0 0.138 0.18 -0.225 -0.137 -0.13 -0.222 -0.213398174157303 -0.0870011756129582 -0.0206 -0.0849 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E20 compound treatment -0.333 -0.195 -0.26 -0.2 -0.112 -0.11 -0.048 -0.0393981741573034 -0.0160624029808371 -0.2227 -0.7863 3616556 ACon1_002317 O=C(NCCCCNCCCNC(=O)/C=C/c1ccccc1)/C=C/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E21 compound treatment 0.286 0.424 0.57 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.3161 0.5576 3554770 ACon1_002318 COc1c(O)cc2C(Oc3cc4C(O)C(C)OC(=O)c4c(O)c3OC)C(C)OC(=O)c2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E22 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.111 0.119601825842697 0.0487609582174805 0.1136 0.5864 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E23 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 E24 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F01 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.238 -0.229398174157303 -0.0935242811423487 0.1014 0.454 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F02 mock treatment -0.286 -0.148 -0.2 -0.364 -0.276 -0.27 -0.1 -0.0913981741573034 -0.037262495951356 -0.2904 -0.8669 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F03 compound treatment 0.0 0.138 0.18 -0.111 -0.0232 -0.02 -0.125 -0.116398174157303 -0.0474548483410286 0.0659 0.3444 3212153 ACon1_002322 OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F04 mock treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 -0.333 -0.324398174157303 -0.132255220223104 0.0091 0.0398 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F05 compound treatment -0.143 -0.00531 -0.01 -0.125 -0.0372 -0.04 -0.091 -0.0823981741573033 -0.0335932490910739 -0.0443 -0.8901 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F06 mock treatment 0.0 0.138 0.18 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.2373 0.8196 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F07 compound treatment -0.083 0.0547 0.07 -0.444 -0.356 -0.34 -0.273 -0.264398174157303 -0.10779357448789 -0.2191 -0.5944 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F08 mock treatment -0.25 -0.112 -0.15 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.0343 0.1346 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F09 mock treatment -0.056 0.0817 0.11 -0.364 -0.276 -0.27 0.125 0.133601825842697 0.0544686755556971 -0.0599 -0.2038 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F10 mock treatment -0.444 -0.306 -0.41 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.325 -0.7412 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F11 compound treatment 0.0 0.138 0.18 0.143 0.231 0.22 0.0 0.00860182584269665 0.00350691360733426 0.2373 0.8196 3616576 ACon1_002325 CC(=CCc1cc2C(=O)C(O)C(Oc2c3C(O)C(O)C(C)(C)Oc13)c4ccc(O)cc4)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F12 mock treatment 0.286 0.424 0.57 -0.143 -0.0552 -0.05 0.25 0.258601825842697 0.10543043750406 0.357 0.6171 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F13 compound treatment -0.111 0.0267 0.04 -0.083 0.00483 0.0 -0.769 -0.760398174157303 -0.310009845898994 -0.1557 -0.4988 3616580 ACon1_002326 COc1cc(CC2COC(C2COC3OC(CO)C(O)C(O)C3O)c4ccc(O)c(OC)c4)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F14 mock treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.1 -0.0913981741573034 -0.037262495951356 0.022 0.1016 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F15 compound treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 0.2155 0.5463 2090754 ACon1_002327 COc1ccc(cc1O)C2CC(=O)c3c(O)cc(O)cc3O2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F16 mock treatment -0.125 0.0127 0.02 0.143 0.231 0.22 -0.4 -0.391398174157303 -0.159570724627427 0.0467 0.1698 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F17 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.1237 0.5891 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F18 mock treatment -0.143 -0.00531 -0.01 0.125 0.213 0.21 -0.125 -0.116398174157303 -0.0474548483410286 0.0875 0.4135 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F19 compound treatment 0.125 0.263 0.35 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 0.1657 0.4676 3559435 ACon1_002328 COc1c2occc2c(OCC(OC(=O)/C(=C\C)/C)C(C)(C)O)c3ccc(=O)oc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F20 mock treatment 0.0 0.138 0.18 0.5 0.588 0.57 -0.016 -0.00739817415730335 -0.00301619192205619 0.4331 0.7241 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F21 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.105 -0.0963981741573033 -0.0393009664292906 0.1327 0.6424 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F22 mock treatment -0.333 -0.195 -0.26 -0.4 -0.312 -0.3 -0.286 -0.277398174157303 -0.11309359773052 -0.3905 -0.9408 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F23 compound treatment -0.125 0.0127 0.02 -0.286 -0.198 -0.19 -0.143 -0.134398174157303 -0.0547933420615929 -0.1326 -0.6622 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 F24 mock treatment -0.125 0.0127 0.02 0.286 0.374 0.36 0.375 0.383601825842697 0.156392199452423 0.3091 0.7831 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G01 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.12 -0.111398174157303 -0.0454163778630941 0.199 0.7108 3557489 ACon1_002331 CC12CC3(CC2C1CC34)CC(O)C5C(C)(CO)CCCC45C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G02 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 -0.009 -0.2243 3557405 ACon1_002332 CCCC(O)C(O)C1CC(=CC(=O)O1)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G03 mock treatment -0.375 -0.237 -0.32 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 -0.1909 -0.5567 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G04 mock treatment 0.0 0.138 0.18 -0.5 -0.412 -0.4 -0.2 -0.191398174157303 -0.0780319055100464 -0.1692 -0.3791 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G05 compound treatment -0.125 0.0127 0.02 0.1 0.188 0.18 0.0 0.00860182584269665 0.00350691360733426 0.1168 0.6394 3554767 ACon1_002333 COc1c(O)c2c(CCC3C(C)(C)CCC[C@@]32C(=O)O)cc1C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G06 compound treatment -0.143 -0.00531 -0.01 -0.2 -0.112 -0.11 0.25 0.258601825842697 0.10543043750406 -0.0059 -0.0392 3616588 ACon1_002334 COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G07 compound treatment -0.222 -0.0843 -0.11 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 -0.1157 -0.7978 1034509 ACon1_002335 Cc1cc(=O)c2COc3cc(O)c(O)c(C(=O)O)c3-c2o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G08 compound treatment -0.125 0.0127 0.02 -0.182 -0.0942 -0.09 -0.333 -0.324398174157303 -0.132255220223104 -0.1192 -0.738 3552648 ACon1_002336 C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@@H](O)CC(=O)O1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G09 compound treatment -0.057 0.0807 0.11 -0.429 -0.341 -0.33 0.125 0.133601825842697 0.0544686755556971 -0.097 -0.2758 3557256 ACon1_002337 CC(=O)c1c(O)cc(O)cc1CC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G10 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.286 -0.277398174157303 -0.11309359773052 0.16 0.5357 3555790 ACon1_002338 O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N4CCCC41 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G11 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.28 0.768 3616592 ACon1_002339 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G12 compound treatment -0.364 -0.226 -0.3 -0.4 -0.312 -0.3 -0.111 -0.102398174157303 -0.041747131002812 -0.3733 -0.8687 3616597 ACon1_002340 CCCC1(O)Cc2c(O1)c3c(O)cccc3cc2C(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G13 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.059 -0.0503981741573033 -0.020547038032293 0.1435 0.7042 3558181 ACon1_002341 COc1cc(ccc1O)C2OCC3C(OC(=O)C23)c4ccc5OCOc5c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G14 compound treatment 0.143 0.281 0.38 -0.25 -0.162 -0.16 -0.125 -0.116398174157303 -0.0474548483410286 0.0986 0.2407 1029487 ACon1_002342 OCC(O)Cc1ccc2OCOc2c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G15 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 -0.25 -0.241398174157303 -0.0984166102893915 0.2383 0.6141 3553721 ACon1_002343 CC(CCCCCC(O)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G16 compound treatment -0.125 0.0127 0.02 -0.1 -0.0122 -0.01 0.222 0.230601825842697 0.0940150028276267 0.0573 0.595 3554667 ACon1_002344 COC(=O)C1(CO)C2Cc3c(C4CC1/C(=C\C)/CN42)n(C)c5ccccc35 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G17 compound treatment -0.286 -0.148 -0.2 -0.1 -0.0122 -0.01 0.125 0.133601825842697 0.0544686755556971 -0.0898 -0.4361 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G18 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.125 -0.116398174157303 -0.0474548483410286 0.0162 0.0738 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G19 mock treatment -0.333 -0.195 -0.26 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.1617 -0.6169 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G20 mock treatment -0.111 0.0267 0.04 -0.273 -0.185 -0.18 -0.1 -0.0913981741573034 -0.037262495951356 -0.1044 -0.5597 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G21 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.3581 0.729 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G22 compound treatment -0.1 0.0377 0.05 0.25 0.338 0.33 0.25 0.258601825842697 0.10543043750406 0.2788 0.8027 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G23 compound treatment -0.222 -0.0843 -0.11 -0.125 -0.0372 -0.04 -0.333 -0.324398174157303 -0.132255220223104 -0.1622 -0.9141 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 G24 compound treatment -0.1 0.0377 0.05 -0.182 -0.0942 -0.09 -0.294 -0.285398174157303 -0.116355150495215 -0.0907 -0.581 1011276 ACon1_002350 COc1ccc2CC3N(C)CCc4cc5OCOc5c(c34)-c2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H01 compound treatment 0.0 0.138 0.18 0.182 0.27 0.26 -0.273 -0.264398174157303 -0.10779357448789 0.1949 0.5778 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H02 mock treatment -0.333 -0.195 -0.26 -0.4 -0.312 -0.3 -0.111 -0.102398174157303 -0.041747131002812 -0.3494 -0.8699 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H03 mock treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 -0.0375 -0.2567 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H04 mock treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.083 -0.0743981741573033 -0.0303316963263787 0.026 0.1207 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H05 compound treatment 0.0 0.138 0.18 0.2 0.288 0.28 -0.118 -0.109398174157303 -0.0446009896719203 0.2414 0.7165 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H06 mock treatment 0.0 0.138 0.18 -0.273 -0.185 -0.18 -0.273 -0.264398174157303 -0.10779357448789 -0.0595 -0.2135 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H07 compound treatment 0.0 0.138 0.18 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 0.0556 0.2709 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H08 mock treatment -0.364 -0.226 -0.3 -0.333 -0.245 -0.24 0.25 0.258601825842697 0.10543043750406 -0.2508 -0.6291 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H09 compound treatment -0.182 -0.0443 -0.06 -0.171 -0.0832 -0.08 -0.1 -0.0913981741573034 -0.037262495951356 -0.1022 -0.958 3616613 ACon1_002354 Oc1ccccc1Cc2c(O)cc(O)c3C(=O)C[C@@H](Oc23)c4ccccc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H10 mock treatment -0.429 -0.291 -0.39 -0.16 -0.0722 -0.07 -0.467 -0.458398174157303 -0.186886229031749 -0.3731 -0.8526 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H11 compound treatment -0.25 -0.112 -0.15 0.75 0.838 0.81 -0.286 -0.277398174157303 -0.11309359773052 0.3164 0.38 3558021 ACon1_002355 OCC1OC(C(O)C(O)C1O)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccc(O)c(O)c4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H12 mock treatment -0.364 -0.226 -0.3 -0.2 -0.112 -0.11 -0.111 -0.102398174157303 -0.041747131002812 -0.2615 -0.8067 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H13 compound treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 6.091 6.0996018258427 0.746070351523885 0.4276 0.5727 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H14 mock treatment -0.333 -0.195 -0.26 -0.222 -0.134 -0.13 -0.1 -0.0913981741573034 -0.037262495951356 -0.2473 -0.841 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H15 compound treatment 0.111 0.249 0.33 -0.125 -0.0372 -0.04 0.25 0.258601825842697 0.10543043750406 0.232 0.6618 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H16 mock treatment 0.111 0.249 0.33 -0.1 -0.0122 -0.01 -0.091 -0.0823981741573033 -0.0335932490910739 0.1657 0.4957 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H17 compound treatment 0.0 0.138 0.18 0.417 0.505 0.49 -0.091 -0.0823981741573033 -0.0335932490910739 0.3691 0.7052 3559631 ACon1_002358 COc1ccc(OC)c(/C=C/C(=O)O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H18 mock treatment -0.222 -0.0843 -0.11 -0.333 -0.245 -0.24 -0.105 -0.0963981741573033 -0.0393009664292906 -0.2248 -0.8461 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H19 mock treatment -0.444 -0.306 -0.41 -0.222 -0.134 -0.13 -0.5 -0.491398174157303 -0.200340134186117 -0.4271 -0.901 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H20 mock treatment -0.333 -0.195 -0.26 -0.182 -0.0942 -0.09 0.0 0.00860182584269665 0.00350691360733426 -0.2014 -0.728 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H21 compound treatment -0.158 -0.0203 -0.03 -0.077 0.0108 0.01 -0.2 -0.191398174157303 -0.0780319055100464 -0.0547 -0.6564 3559126 ACon1_002359 CO[C@]1(OC[C@@H]2[C@H](OC[C@@]21O)c3ccc4OCOc4c3)c5ccc6OCOc6c5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H22 mock treatment -0.462 -0.324 -0.43 -0.154 -0.0662 -0.06 -0.571 -0.562398174157303 -0.229286414972787 -0.4197 -0.8485 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H23 compound treatment -0.091 0.0467 0.06 -0.25 -0.162 -0.16 0.154 0.162601825842697 0.0662918043277173 -0.0164 -0.0901 3558476 ACon1_002360 COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c3ccc(O)c(OC)c3)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 H24 mock treatment -0.1 0.0377 0.05 0.0 0.0878 0.09 -0.364 -0.355398174157303 -0.144893737186298 -0.0055 -0.0312 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I01 compound treatment -0.111 0.0267 0.04 -0.406 -0.318 -0.31 0.0 0.00860182584269665 0.00350691360733426 -0.1552 -0.5005 1086162 ACon1_002361 COc1c2ccoc2c(OC)c3oc(=O)ccc13 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I02 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 0.333 0.341601825842697 0.139269047437773 0.2763 0.6875 3557472 ACon1_002362 COC1=CC(=O)CC(C)C21Oc3cc(OC)cc(O)c3C2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I03 compound treatment 0.091 0.229 0.31 -0.071 0.0168 0.02 0.0 0.00860182584269665 0.00350691360733426 0.1879 0.6138 3553181 ACon1_002363 CC(=C1CC[C@@]2(CO[C@@H]3C2)C1CC[C@]3(O)C(=O)O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I04 compound treatment 0.375 0.513 0.69 0.3 0.388 0.38 0.111 0.119601825842697 0.0487609582174805 0.6406 0.8182 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I05 mock treatment -0.25 -0.112 -0.15 -0.333 -0.245 -0.24 0.0 0.00860182584269665 0.00350691360733426 -0.2217 -0.7893 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I06 mock treatment -0.125 0.0127 0.02 -0.111 -0.0232 -0.02 -0.091 -0.0823981741573033 -0.0335932490910739 -0.0226 -0.5148 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I07 compound treatment -0.125 0.0127 0.02 -0.113 -0.0252 -0.02 -0.1 -0.0913981741573034 -0.037262495951356 -0.0258 -0.5413 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I08 compound treatment 0.111 0.249 0.33 0.111 0.199 0.19 -0.1 -0.0913981741573034 -0.037262495951356 0.2816 0.7295 3557433 ACon1_002366 C[C@]1([C@H](O)CC(=O)c2coc3C(=O)c4c5CCC(=O)c5ccc41)c23 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I09 compound treatment 0.0 0.138 0.18 0.727 0.815 0.79 -0.111 -0.102398174157303 -0.041747131002812 0.5377 0.6628 3554518 ACon1_002367 CO[C@H]1C(=O)Nc2ccc(CC=C(C)C)c(O)c2[C@]1(O)c3ccc(OC)cc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I10 compound treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 0.125 0.133601825842697 0.0544686755556971 -0.0494 -0.2958 3616630 ACon1_002368 COc1cc2oc(C)cc(=O)c2c(O)c1CSCC(O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I11 compound treatment -0.25 -0.112 -0.15 0.143 0.231 0.22 0.286 0.294601825842697 0.120107424945189 0.1117 0.3789 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I12 compound treatment 0.375 0.513 0.69 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 0.3669 0.5337 3616631 ACon1_002370 C/C=C/CCCCC(=O)C(C)C(=O)N1CCC=C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I13 compound treatment 0.0 0.138 0.18 0.748 0.836 0.81 -0.288 -0.279398174157303 -0.113908985921694 0.5078 0.6061 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I14 compound treatment 0.25 0.388 0.52 -0.357 -0.269 -0.26 0.056 0.0646018258426967 0.0263377829602008 0.1639 0.2823 1403 ACon1_002372 COC(=O)C1=CCCN(C)C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I15 compound treatment 0.778 0.916 1.22 0.154 0.242 0.23 -0.125 -0.116398174157303 -0.0474548483410286 0.8145 0.6531 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I16 compound treatment 0.25 0.388 0.52 0.111 0.199 0.19 0.125 0.133601825842697 0.0544686755556971 0.4418 0.7953 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I17 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.0315 0.3186 3551981 ACon1_002375 C/C(=C\CCC1(C)C2CCC(C2)C1(C)O)/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I18 compound treatment -0.25 -0.112 -0.15 -0.091 -0.00317 0.0 0.0 0.00860182584269665 0.00350691360733426 -0.0864 -0.5754 3616633 ACon1_002376 COc1cc(cc2OCOc21)C3OCC4C(OCC34)c5ccc(OC)c(OC)c5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I19 compound treatment -0.375 -0.237 -0.32 -0.2 -0.112 -0.11 0.125 0.133601825842697 0.0544686755556971 -0.2144 -0.6312 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I20 compound treatment -0.222 -0.0843 -0.11 -0.1 -0.0122 -0.01 -0.3 -0.291398174157303 -0.118801315068737 -0.1405 -0.8555 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I21 mock treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 -0.444 -0.435398174157303 -0.177509264833251 -0.2021 -0.8654 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I22 mock treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0139 -0.0987 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I23 compound treatment 0.0 0.138 0.18 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.0875 0.4665 3559277 ACon1_002379 CC(=O)C12CC(CCC2(C)CCC1O)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 I24 compound treatment -0.286 -0.148 -0.2 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 -0.0633 -0.2936 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J01 compound treatment -0.125 0.0127 0.02 -0.182 -0.0942 -0.09 -0.316 -0.307398174157303 -0.125324420598127 -0.1152 -0.7389 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J02 mock treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.0609 0.7019 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J03 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.047 0.5506 3616640 ACon1_002382 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccccc3)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J04 mock treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.182 -0.173398174157303 -0.0706934117894821 0.2249 0.575 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J05 mock treatment -0.143 -0.00531 -0.01 -0.111 -0.0232 -0.02 -0.111 -0.102398174157303 -0.041747131002812 -0.0412 -0.8588 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J06 mock treatment 0.25 0.388 0.52 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.4202 0.7534 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J07 compound treatment -0.125 0.0127 0.02 0.125 0.213 0.21 0.111 0.119601825842697 0.0487609582174805 0.1569 0.7387 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J08 mock treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.071 -0.0623981741573033 -0.0254393671793359 0.2372 0.6548 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J09 compound treatment 0.024 0.162 0.22 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.1139 0.5239 3616643 ACon1_002384 COc1cc(cc2CC(Oc21)C(=C)C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J10 mock treatment -0.111 0.0267 0.04 -0.444 -0.356 -0.34 418.875 418.883601825843 1.03499603787425 0.419 0.3839 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J11 compound treatment 0.0 0.138 0.18 -0.143 -0.0552 -0.05 0.25 0.258601825842697 0.10543043750406 0.1363 0.6231 3616644 ACon1_002385 CC(=CCc1cc2[C@@H]3COc4c(O)c(O)ccc4[C@@H]3Oc2cc1O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J12 mock treatment 0.0 0.138 0.18 0.143 0.231 0.22 1.75 1.7586018258427 0.528884010387134 0.5407 0.8967 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J13 compound treatment 0.111 0.249 0.33 -0.083 0.00483 0.0 0.063 0.0716018258426967 0.0291916416293092 0.2115 0.6337 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J14 mock treatment 0.143 0.281 0.38 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.2057 0.5472 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J15 compound treatment -0.125 0.0127 0.02 0.125 0.213 0.21 0.125 0.133601825842697 0.0544686755556971 0.1602 0.7493 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J16 mock treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.2303 0.6341 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J17 compound treatment 0.143 0.281 0.38 -0.125 -0.0372 -0.04 0.0 0.00860182584269665 0.00350691360733426 0.1979 0.5249 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J18 mock treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.375 0.383601825842697 0.156392199452423 0.356 0.8573 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J19 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 -0.25 -0.241398174157303 -0.0984166102893915 -0.0678 -0.6387 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J20 mock treatment 0.125 0.263 0.35 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2539 0.7026 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J21 mock treatment -0.182 -0.0443 -0.06 0.0 0.0878 0.09 0.222 0.230601825842697 0.0940150028276267 0.0692 0.4944 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J22 mock treatment 0.0 0.138 0.18 -0.556 -0.468 -0.45 -0.222 -0.213398174157303 -0.0870011756129582 -0.2057 -0.4139 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J23 mock treatment 0.125 0.263 0.35 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 0.2134 0.5975 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 J24 mock treatment 0.286 0.424 0.57 -0.143 -0.0552 -0.05 0.286 0.294601825842697 0.120107424945189 0.3655 0.6286 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K01 compound treatment 0.0 0.138 0.18 0.111 0.199 0.19 -0.375 -0.366398174157303 -0.149378372237754 0.1312 0.4296 3554199 ACon1_002390 CCc1c(O)cc(O)c2C(=O)C[C@@H](C)Oc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K02 compound treatment -0.143 -0.00531 -0.01 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 -0.0118 -0.0907 3559924 ACon1_002391 CC1CCC(=C)/C(=C\C=C/CC1(C)CCC2=CC(=O)OC2O)/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K03 compound treatment -0.111 0.0267 0.04 0.143 0.231 0.22 -0.095 -0.0863981741573033 -0.0352240254734215 0.1293 0.5645 3558269 ACon1_002392 C[C@@]1(O)CCC[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K04 compound treatment 0.125 0.263 0.35 -0.1 -0.0122 -0.01 -0.2 -0.191398174157303 -0.0780319055100464 0.1509 0.4192 3559641 ACon1_002393 O/C(=C\C(=O)/C=C/c1ccccc1)/C=C/c2ccccc2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K05 compound treatment 0.0 0.138 0.18 -0.222 -0.134 -0.13 0.2 0.208601825842697 0.0850457327247149 0.0804 0.3337 3554959 ACon1_002394 COc1cc(O)c(C(=O)C)c(CC(=O)O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K06 compound treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 -0.111 -0.102398174157303 -0.041747131002812 -0.0364 -0.1306 3616650 ACon1_002395 COc1cc(oc(=O)c1C)/C(=C/C(C)O)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K07 mock treatment -0.125 0.0127 0.02 -0.3 -0.212 -0.21 -0.222 -0.213398174157303 -0.0870011756129582 -0.159 -0.7108 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K08 mock treatment -0.333 -0.195 -0.26 -0.273 -0.185 -0.18 -0.156 -0.147398174157303 -0.0600933653042226 -0.2889 -0.8963 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K09 compound treatment -0.1 0.0377 0.05 0.231 0.319 0.31 0.1 0.108601825842697 0.0442763231660246 0.2329 0.7372 3559867 ACon1_002396 COc1c(O)cc2CCNC3Cc4ccccc4-c1c32 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K10 compound treatment 0.2 0.338 0.45 0.762 0.85 0.82 -0.125 -0.116398174157303 -0.0474548483410286 0.7083 0.7537 3616653 ACon1_002397 CC(CCO)/C=C(/C)\C=C\C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K11 compound treatment -0.125 0.0127 0.02 -0.25 -0.162 -0.16 0.111 0.119601825842697 0.0487609582174805 -0.0527 -0.3189 3558744 ACon1_002398 COc1cc(/C=C/CO)cc(OC)c1OC\C=C(/C)\CCC=C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K12 compound treatment -0.286 -0.148 -0.2 0.364 0.452 0.44 -0.071 -0.0623981741573033 -0.0254393671793359 0.1234 0.2566 3616654 ACon1_002399 CC1CCCC[C@@H]2[C@@H](CC(=O)O1)[C@@H](O)C=CC2=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K13 compound treatment -0.286 -0.148 -0.2 0.111 0.199 0.19 0.0 0.00860182584269665 0.00350691360733426 -0.0013 -0.0046 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K14 compound treatment -0.25 -0.112 -0.15 0.125 0.213 0.21 0.0 0.00860182584269665 0.00350691360733426 0.0343 0.1346 2732 ACon1_002401 Cc1cc(=O)oc2cc(O)ccc12 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K15 mock treatment 0.143 0.281 0.38 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 0.128 0.3147 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K16 mock treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 -0.154 -0.145398174157303 -0.0592779771130488 0.0093 0.0421 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K17 compound treatment -0.125 0.0127 0.02 0.5 0.588 0.57 -0.111 -0.102398174157303 -0.041747131002812 0.3143 0.5505 3554976 ACon1_002402 COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)O)c(CO)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K18 compound treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.1015 0.5502 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K19 compound treatment -0.111 0.0267 0.04 -0.182 -0.0942 -0.09 0.111 0.119601825842697 0.0487609582174805 -0.0039 -0.0356 3559928 ACon1_002404 COC1OC(=O)C(=C1)CCC2(C)C/C=C\C=C(\C(=O)O)/C(=C)CCC2C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K20 compound treatment 0.286 0.424 0.57 -0.455 -0.367 -0.36 -0.167 -0.158398174157303 -0.0645780003556786 0.0844 0.1257 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K21 compound treatment -0.25 -0.112 -0.15 -0.364 -0.276 -0.27 -0.125 -0.116398174157303 -0.0474548483410286 -0.2685 -0.8651 3557421 ACon1_002406 Cc1cc(O)cc(Oc2cc(C)cc(O)c2O)c1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K22 compound treatment -0.077 0.0607 0.08 0.75 0.838 0.81 0.0 0.00860182584269665 0.00350691360733426 0.5172 0.6344 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K23 mock treatment -0.182 -0.0443 -0.06 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 -0.0125 -0.1096 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 K24 mock treatment -0.5 -0.362 -0.48 -0.222 -0.134 -0.13 -0.2 -0.191398174157303 -0.0780319055100464 -0.3997 -0.7876 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L01 compound treatment -0.222 -0.0843 -0.11 -0.4 -0.312 -0.3 -0.312 -0.303398174157303 -0.12369364421578 -0.311 -0.9001 3616659 ACon1_002408 C/C(=C\CCC(=C)C1(O)CCC(=CC1)C)/C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L02 mock treatment -0.375 -0.237 -0.32 -0.375 -0.287 -0.28 -0.3 -0.291398174157303 -0.118801315068737 -0.4123 -0.9407 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L03 compound treatment -0.25 -0.112 -0.15 -0.25 -0.162 -0.16 0.0 0.00860182584269665 0.00350691360733426 -0.1753 -0.8069 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L04 mock treatment -0.3 -0.162 -0.22 -0.111 -0.0232 -0.02 -0.167 -0.158398174157303 -0.0645780003556786 -0.1755 -0.7715 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L05 compound treatment 0.333 0.471 0.63 0.111 0.199 0.19 0.5 0.508601825842697 0.207353961400786 0.5941 0.8612 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L06 mock treatment -0.067 0.0707 0.09 -0.273 -0.185 -0.18 -0.273 -0.264398174157303 -0.10779357448789 -0.1112 -0.4844 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L07 mock treatment -0.222 -0.0843 -0.11 -0.455 -0.367 -0.36 -0.2 -0.191398174157303 -0.0780319055100464 -0.3154 -0.8277 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L08 mock treatment -0.222 -0.0843 -0.11 -0.16 -0.0722 -0.07 -0.1 -0.0913981741573034 -0.037262495951356 -0.1269 -0.9215 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L09 compound treatment 0.083 0.221 0.3 -0.25 -0.162 -0.16 -0.182 -0.173398174157303 -0.0706934117894821 0.0388 0.1137 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L10 mock treatment -0.5 -0.362 -0.48 0.0 0.0878 0.09 -0.273 -0.264398174157303 -0.10779357448789 -0.2928 -0.5815 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L11 compound treatment -0.437 -0.299 -0.4 -0.538 -0.45 -0.44 0.133 0.141601825842697 0.0577302283203924 -0.4493 -0.7558 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L12 mock treatment -0.182 -0.0443 -0.06 -0.182 -0.0942 -0.09 -0.571 -0.562398174157303 -0.229286414972787 -0.2192 -0.8639 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L13 compound treatment -0.1 0.0377 0.05 0.1 0.188 0.18 -0.141 -0.132398174157303 -0.0539779538704191 0.1029 0.5244 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L14 mock treatment -0.222 -0.0843 -0.11 -0.182 -0.0942 -0.09 -0.091 -0.0823981741573033 -0.0335932490910739 -0.1371 -0.9214 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L15 mock treatment -0.222 -0.0843 -0.11 0.0 0.0878 0.09 -0.333 -0.324398174157303 -0.132255220223104 -0.0923 -0.4772 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L16 mock treatment 0.0 0.138 0.18 0.0 0.0878 0.09 -0.091 -0.0823981741573033 -0.0335932490910739 0.136 0.6616 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L17 compound treatment 0.444 0.582 0.78 0.25 0.338 0.33 1.0 1.0086018258427 0.411201009194237 0.8752 0.9326 3559686 ACon1_002414 COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc3ccc(O)c(OC)c3)cc1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L18 mock treatment -0.2 -0.0623 -0.08 -0.333 -0.245 -0.24 -0.125 -0.116398174157303 -0.0474548483410286 -0.2125 -0.8302 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L19 compound treatment -0.111 0.0267 0.04 -0.308 -0.22 -0.21 0.3 0.308601825842697 0.125815142283405 -0.0298 -0.1193 3557479 ACon1_002415 CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccc(O)c(O)c3)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L20 mock treatment -0.222 -0.0843 -0.11 -0.25 -0.162 -0.16 0.125 0.133601825842697 0.0544686755556971 -0.1243 -0.6189 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L21 compound treatment 1.692 1.83 1.84 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 1.0553 0.5717 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L22 mock treatment -0.5 -0.362 -0.48 -0.667 -0.579 -0.56 -0.385 -0.376398174157303 -0.153455313193623 -0.692 -0.9145 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L23 mock treatment -0.636 -0.498 -0.67 -0.385 -0.297 -0.29 -0.375 -0.366398174157303 -0.149378372237754 -0.637 -0.8598 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 L24 mock treatment -0.333 -0.195 -0.26 -0.167 -0.0792 -0.08 0.0 0.00860182584269665 0.00350691360733426 -0.193 -0.7091 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M01 compound treatment -0.091 0.0467 0.06 -0.418 -0.33 -0.32 0.845 0.853601825842697 0.348008424378267 0.0524 0.1099 3557425 ACon1_002417 C/C=C(\C)/C(=O)OC1CCC(=O)OC1\C=C\C(O)C(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M02 compound treatment 0.0 0.138 0.18 -0.182 -0.0942 -0.09 0.278 0.286601825842697 0.116845872180493 0.1211 0.5124 3557333 ACon1_002418 Cc1cc2cc(O)cc(O)c2c(=O)o1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M03 compound treatment 0.0 0.138 0.18 -0.154 -0.0662 -0.06 -0.273 -0.264398174157303 -0.10779357448789 0.007 0.0316 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M04 compound treatment 0.25 0.388 0.52 -0.222 -0.134 -0.13 -0.5 -0.491398174157303 -0.200340134186117 0.1085 0.1902 1110474 ACon1_002420 COc1ccc2c(=O)c(O)c(oc2c1)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M05 compound treatment 0.0 0.138 0.18 -0.333 -0.245 -0.24 -0.125 -0.116398174157303 -0.0474548483410286 -0.0582 -0.1913 3553164 ACon1_002421 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@H](OC[C@H]34)c5ccc6OCOc6c5 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M06 compound treatment 0.0 0.138 0.18 -0.2 -0.112 -0.11 0.0 0.00860182584269665 0.00350691360733426 0.0456 0.2133 3557719 ACon1_002422 CCCCC/C=C/C=C/C(O)CCCCCCCC(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M07 compound treatment -0.125 0.0127 0.02 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.005 0.2394 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M08 compound treatment 12.222 12.4 2.74 -0.2 -0.112 -0.11 -0.333 -0.324398174157303 -0.132255220223104 1.4432 0.5256 3559706 ACon1_002424 COc1cc(O)c2c(=O)cc(oc2c1)c3cc(OC)c(OC)c(O)c3OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M09 mock treatment -0.222 -0.0843 -0.11 -0.222 -0.134 -0.13 -0.111 -0.102398174157303 -0.041747131002812 -0.1642 -0.9277 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M10 mock treatment -0.375 -0.237 -0.32 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 -0.1941 -0.6102 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M11 compound treatment -0.286 -0.148 -0.2 -0.143 -0.0552 -0.05 0.25 0.258601825842697 0.10543043750406 -0.0844 -0.3658 3558746 ACon1_002425 COc1cc(/C=C/CO)ccc1OC\C=C(/C)\CCC=C(C)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M12 compound treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3503 0.6671 3616671 ACon1_002426 COc1c(O)cc2C(Oc3cc(C)oc(=O)c3)C(C)OC(=O)c2c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M13 mock treatment 0.071 0.209 0.28 -0.28 -0.192 -0.19 1.16 1.1686018258427 0.44254758673964 0.3091 0.5568 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M14 mock treatment -0.143 -0.00531 -0.01 -0.182 -0.0942 -0.09 0.08 0.0886018258426967 0.0361224412542865 -0.0359 -0.365 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M15 compound treatment 0.071 0.209 0.28 -0.25 -0.162 -0.16 0.111 0.119601825842697 0.0487609582174805 0.0986 0.3044 3554561 ACon1_002427 COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M16 compound treatment 0.5 0.638 0.85 0.0 0.0878 0.09 0.125 0.133601825842697 0.0544686755556971 0.5727 0.6672 3616673 ACon1_002428 COC(=O)[C@]1(O)[C@H](O)C(=O)C(=C1/C=C/C)Cl 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M17 compound treatment -0.125 0.0127 0.02 -0.2 -0.112 -0.11 -0.125 -0.116398174157303 -0.0474548483410286 -0.0803 -0.6708 3554697 ACon1_002429 COC(=O)c1c(O)cc(C)cc1Oc2c(O)cc(OC)cc2CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M18 compound treatment -0.125 0.0127 0.02 -0.1 -0.0122 -0.01 0.0 0.00860182584269665 0.00350691360733426 0.005 0.2394 3616676 ACon1_002430 COc1cc(O)cc(C)c1C(=O)OC2C(CO)OC(C2OC(=O)C)n3ccc(=O)[nH]c3=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M19 compound treatment -0.111 0.0267 0.04 -0.2 -0.112 -0.11 -0.111 -0.102398174157303 -0.041747131002812 -0.0662 -0.544 3616679 ACon1_002431 COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c3c(O)cc4cc(C)oc(=O)c4c3O)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M20 compound treatment -0.222 -0.0843 -0.11 -0.143 -0.0552 -0.05 -0.1 -0.0913981741573034 -0.037262495951356 -0.1174 -0.9021 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M21 compound treatment -0.455 -0.317 -0.42 -0.2 -0.112 -0.11 -0.333 -0.324398174157303 -0.132255220223104 -0.384 -0.8395 3552105 ACon1_002433 C/C=C/C1OC2=C(C(O)C1O)C(=O)OC2=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M22 compound treatment 0.111 0.249 0.33 0.0 0.0878 0.09 -0.143 -0.134398174157303 -0.0547933420615929 0.2094 0.6026 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M23 compound treatment 0.0 0.138 0.18 0.571 0.659 0.64 0.143 0.151601825842697 0.0618071692762614 0.5103 0.7652 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 M24 compound treatment -0.2 -0.0623 -0.08 -0.286 -0.198 -0.19 -0.25 -0.241398174157303 -0.0984166102893915 -0.2157 -0.933 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N01 compound treatment -0.111 0.0267 0.04 -0.2 -0.112 -0.11 -0.214 -0.205398174157303 -0.083739622848263 -0.0905 -0.6383 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N02 mock treatment -0.286 -0.148 -0.2 0.625 0.713 0.69 0.0 0.00860182584269665 0.00350691360733426 0.2861 0.3983 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N03 compound treatment -0.25 -0.112 -0.15 0.125 0.213 0.21 -0.125 -0.116398174157303 -0.0474548483410286 0.0049 0.0189 3616685 ACon1_002438 CC(=CCc1cc2C(=O)[C@H](O)[C@H](Oc2c(CC=C(C)C)c1O)c3ccc(O)cc3)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N04 mock treatment 0.143 0.281 0.38 0.0 0.0878 0.09 -0.2 -0.191398174157303 -0.0780319055100464 0.2207 0.5621 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N05 compound treatment 0.0 0.138 0.18 0.222 0.31 0.3 0.2 0.208601825842697 0.0850457327247149 0.3286 0.9074 3616688 ACon1_002439 C[C@]12C[C@H](OC(=O)[C@H]2CC[C@]3(C)[C@H]1CCC=C3C(=O)O)c4ccoc4 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N06 mock treatment 0.143 0.281 0.38 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.2678 0.6959 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N07 compound treatment 0.0 0.138 0.18 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.1835 0.88 3616690 ACon1_002440 COc1cc2C[C@H]3COC(=O)[C@@H]3Cc4cc5OCOc5cc4-c2c(OC)c1OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N08 mock treatment 0.25 0.388 0.52 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3503 0.6671 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N09 mock treatment 0.0 0.138 0.18 -0.1 -0.0122 -0.01 -0.222 -0.213398174157303 -0.0870011756129582 0.0492 0.2414 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N10 mock treatment -0.222 -0.0843 -0.11 -0.4 -0.312 -0.3 -0.125 -0.116398174157303 -0.0474548483410286 -0.267 -0.8188 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N11 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 -0.125 -0.116398174157303 -0.0474548483410286 -0.0384 -0.6198 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N12 mock treatment 0.143 0.281 0.38 0.143 0.231 0.22 -0.125 -0.116398174157303 -0.0474548483410286 0.3183 0.7245 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N13 mock treatment 0.0 0.138 0.18 -0.3 -0.212 -0.21 -0.267 -0.258398174157303 -0.105347409914369 -0.0732 -0.2478 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N14 mock treatment 0.0 0.138 0.18 0.143 0.231 0.22 0.125 0.133601825842697 0.0544686755556971 0.2668 0.9054 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N15 compound treatment -0.143 -0.00531 -0.01 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.0771 -0.5922 3616695 ACon1_002442 COc1cc2nc3occc3c(OC)c2cc1OCC(O)C(C)(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N16 mock treatment 0.143 0.281 0.38 -0.1 -0.0122 -0.01 -0.222 -0.213398174157303 -0.0870011756129582 0.1596 0.4142 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N17 compound treatment 0.0 0.138 0.18 -0.25 -0.162 -0.16 -0.222 -0.213398174157303 -0.0870011756129582 -0.0346 -0.1347 3559633 ACon1_002443 C/C(=C/CCC(C)(O)C=C)/CCC(=O)C(C)(C)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N18 mock treatment 0.167 0.305 0.41 0.0 0.0878 0.09 -0.105 -0.0963981741573033 -0.0393009664292906 0.2616 0.6259 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N19 compound treatment -0.25 -0.112 -0.15 -0.111 -0.0232 -0.02 -0.25 -0.241398174157303 -0.0984166102893915 -0.1565 -0.8648 3558393 ACon1_002444 CC(C)C1CCC(=CCCC2(C)OC2C1OC3OC(COC(=O)C)C(O)C(O)C3O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N20 mock treatment 0.0 0.138 0.18 0.111 0.199 0.19 0.333 0.341601825842697 0.139269047437773 0.2978 0.9909 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N21 compound treatment 0.636 0.774 1.03 0.727 0.815 0.79 0.0 0.00860182584269665 0.00350691360733426 1.0547 0.8108 3558493 ACon1_002445 COc1cc(CC2COC(C2COC(=O)/C=C/c3ccc(O)cc3)c4ccc(O)c(OC)c4)ccc1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N22 mock treatment -0.2 -0.0623 -0.08 0.0 0.0878 0.09 -0.286 -0.277398174157303 -0.11309359773052 -0.0643 -0.3915 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N23 mock treatment -0.222 -0.0843 -0.11 -0.125 -0.0372 -0.04 0.125 0.133601825842697 0.0544686755556971 -0.0544 -0.4177 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 N24 mock treatment 1.625 1.76 1.82 -0.143 -0.0552 -0.05 2.375 2.3836018258427 0.589989291242299 1.3588 0.711 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O01 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.047 -0.0383981741573034 -0.0156547088852502 0.2162 0.7812 3557529 ACon1_002446 COc1cc(OC)c2C(=O)CC(Oc2c1O)c3ccccc3 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O02 compound treatment 0.0 0.138 0.18 0.4 0.488 0.47 -0.111 -0.102398174157303 -0.041747131002812 0.3549 0.6977 3559907 ACon1_002447 CC1(C2CC3CC21)C3(C)CCC(O)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O03 compound treatment -0.125 0.0127 0.02 -0.125 -0.0372 -0.04 -0.111 -0.102398174157303 -0.041747131002812 -0.0351 -0.6084 3559525 ACon1_002448 O[C@]12CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC(=O)C1=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O04 compound treatment -0.25 -0.112 -0.15 -0.4 -0.312 -0.3 0.158 0.166601825842697 0.0679225807100649 -0.222 -0.6448 3559658 ACon1_002449 COc1ccc(CCC(=O)c2ccc(OC)cc2O)cc1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O05 compound treatment 0.0 0.138 0.18 -0.182 -0.0942 -0.09 -0.1 -0.0913981741573034 -0.037262495951356 0.0321 0.1538 360 ACon1_002450 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O06 compound treatment -0.333 -0.195 -0.26 0.0 0.0878 0.09 -0.222 -0.213398174157303 -0.0870011756129582 -0.1519 -0.5272 3555974 ACon1_002451 OCCCCCCC(C(=O)O)C(=C)C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O07 compound treatment 0.222 0.36 0.48 0.0 0.0878 0.09 0.0 0.00860182584269665 0.00350691360733426 0.3287 0.6732 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O08 compound treatment 0.0 0.138 0.18 0.25 0.338 0.33 -0.3 -0.291398174157303 -0.118801315068737 0.2265 0.5754 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O09 compound treatment 0.4 0.538 0.72 0.0 0.0878 0.09 0.111 0.119601825842697 0.0487609582174805 0.4922 0.6786 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O10 compound treatment 0.0 0.138 0.18 0.5 0.588 0.57 -0.091 -0.0823981741573033 -0.0335932490910739 0.4155 0.6935 3616698 ACon1_002455 CC1CCC(O)C2C=CC(C)(O)C(C)(C12)C(=O)CCO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O11 mock treatment -0.5 -0.362 -0.48 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.3526 -0.7032 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O12 mock treatment -0.417 -0.279 -0.37 -0.1 -0.0122 -0.01 -0.105 -0.0963981741573033 -0.0393009664292906 -0.2451 -0.6524 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O13 compound treatment 1.75 1.89 1.86 0.889 0.977 0.95 1.364 1.3726018258427 0.476831340946549 1.8961 0.8853 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O14 compound treatment 0.0 0.138 0.18 0.125 0.213 0.21 -0.111 -0.102398174157303 -0.041747131002812 0.2011 0.7198 3559702 ACon1_002457 O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O15 compound treatment 0.125 0.263 0.35 0.0 0.0878 0.09 -0.125 -0.116398174157303 -0.0474548483410286 0.2244 0.6159 3553713 ACon1_002458 CC(CCCCC(O)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O16 compound treatment 0.0 0.138 0.18 -0.091 -0.00317 0.0 -0.1 -0.0913981741573034 -0.037262495951356 0.083 0.4418 3553071 ACon1_002459 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C(C)C)C[C@]12CO 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O17 compound treatment 0.0 0.138 0.18 0.1 0.188 0.18 -0.1 -0.0913981741573034 -0.037262495951356 0.1898 0.7259 3553691 ACon1_002460 CC(CC(=O)N)OC(=O)c1cc(Cl)cc(O)c1O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O18 compound treatment -0.125 0.0127 0.02 0.0 0.0878 0.09 0.1 0.108601825842697 0.0442763231660246 0.0845 0.8674 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O19 compound treatment 0.111 0.249 0.33 -0.273 -0.185 -0.18 -0.111 -0.102398174157303 -0.041747131002812 0.0643 0.1692 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O20 compound treatment 0.0 0.138 0.18 0.182 0.27 0.26 -0.2 -0.191398174157303 -0.0780319055100464 0.2121 0.6446 1017609 ACon1_002463 CC(=CCc1c(O)c2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O21 compound treatment -0.4 -0.262 -0.35 -0.167 -0.0792 -0.08 -0.222 -0.213398174157303 -0.0870011756129582 -0.2969 -0.804 3554292 ACon1_002464 CCCCCCCC(O)C(O)C1CC(=CC(=O)O1)OC 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O22 compound treatment 0.091 0.229 0.31 -0.111 -0.0232 -0.02 0.0 0.00860182584269665 0.00350691360733426 0.1656 0.5401 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O23 compound treatment -0.091 0.0467 0.06 0.0 0.0878 0.09 0.154 0.162601825842697 0.0662918043277173 0.1234 0.9905 3616706 ACon1_002466 CC1CC(=O)c2cc(O)c(O)cc2C1 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 O24 compound treatment -0.615 -0.477 -0.64 -0.222 -0.134 -0.13 0.0 0.00860182584269665 0.00350691360733426 -0.4414 -0.6778 3615046 ACon1_002467 COC1OC2C(N(C)CCc3cc4OCOc4cc23)c5ccc6OCOc6c15 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P01 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 -0.25 -0.241398174157303 -0.0984166102893915 0.0129 0.0955 3616709 ACon1_002468 C[C@@]1(CCC2C(=CCC3[C@@](C)(CCC[C@]23C)C(=O)O)C1)C=C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P02 mock treatment -0.333 -0.195 -0.26 -0.222 -0.134 -0.13 -0.4 -0.391398174157303 -0.159570724627427 -0.3179 -0.9562 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P03 compound treatment -0.25 -0.112 -0.15 -0.143 -0.0552 -0.05 0.0 0.00860182584269665 0.00350691360733426 -0.1155 -0.7246 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P04 mock treatment -0.2 -0.0623 -0.08 -0.222 -0.134 -0.13 -0.3 -0.291398174157303 -0.118801315068737 -0.1917 -0.9842 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P05 compound treatment -0.111 0.0267 0.04 0.0 0.0878 0.09 0.444 0.452601825842697 0.184523092047919 0.1762 0.8543 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P06 mock treatment -0.2 -0.0623 -0.08 -0.462 -0.374 -0.36 -0.125 -0.116398174157303 -0.0474548483410286 -0.2847 -0.7596 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P07 compound treatment -0.1 0.0377 0.05 -0.25 -0.162 -0.16 -0.4 -0.391398174157303 -0.159570724627427 -0.1537 -0.6698 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P08 mock treatment -0.125 0.0127 0.02 -0.231 -0.143 -0.14 0.0 0.00860182584269665 0.00350691360733426 -0.0682 -0.4883 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P09 compound treatment -0.385 -0.247 -0.33 0.167 0.255 0.25 -0.083 -0.0743981741573033 -0.0303316963263787 -0.0659 -0.1594 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P10 mock treatment -0.692 -0.554 -0.74 -0.526 -0.438 -0.42 -0.25 -0.241398174157303 -0.0984166102893915 -0.7296 -0.8488 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P11 mock treatment -0.562 -0.424 -0.57 -0.333 -0.245 -0.24 -0.562 -0.553398174157303 -0.225617168112505 -0.5948 -0.9081 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P12 mock treatment -0.364 -0.226 -0.3 0.1 0.188 0.18 -0.429 -0.420398174157303 -0.171393853399447 -0.1686 -0.4297 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P13 compound treatment -0.5 -0.362 -0.48 -0.273 -0.185 -0.18 -0.333 -0.324398174157303 -0.132255220223104 -0.4595 -0.8619 3616724 ACon1_002473 COc1cc2nc3occc3c(OC)c2cc1OCC(OC(=O)C)C(C)(C)OC(=O)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P14 mock treatment -0.333 -0.195 -0.26 -0.125 -0.0372 -0.04 -0.3 -0.291398174157303 -0.118801315068737 -0.2401 -0.8306 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P15 compound treatment -0.222 -0.0843 -0.11 0.25 0.338 0.33 -0.125 -0.116398174157303 -0.0474548483410286 0.0964 0.276 3616725 ACon1_002474 CCCCCc1cc(OC)c2CC(O)C(C)(C)Oc2c1C(=O)O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P16 mock treatment -0.25 -0.112 -0.15 -0.222 -0.134 -0.13 -0.3 -0.291398174157303 -0.118801315068737 -0.2303 -0.9953 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P17 compound treatment -0.2 -0.0623 -0.08 -0.182 -0.0942 -0.09 -0.333 -0.324398174157303 -0.132255220223104 -0.1771 -0.9787 1001668 ACon1_002475 CC(=CCCC1(C)Oc2c(C)cc3c4ccccc4[nH]c3c2C=C1)C 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P18 mock treatment -0.2 -0.0623 -0.08 -0.5 -0.412 -0.4 0.0 0.00860182584269665 0.00350691360733426 -0.2765 -0.6781 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P19 compound treatment 0.909 1.05 1.4 0.4 0.488 0.47 0.111 0.119601825842697 0.0487609582174805 1.1087 0.7503 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 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P20 mock treatment -0.125 0.0127 0.02 -0.333 -0.245 -0.24 -0.25 -0.241398174157303 -0.0984166102893915 -0.1841 -0.7148 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P21 compound treatment -0.615 -0.477 -0.64 -0.538 -0.45 -0.44 0.0 0.00860182584269665 0.00350691360733426 -0.618 -0.7998 3559753 ACon1_002477 COC1=CC2(CCN(C)[C@@H]3Cc4cc(OC)c(OC)cc42)C3=CC1=O 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P22 mock treatment -0.571 -0.433 -0.58 -0.381 -0.293 -0.28 -0.692 -0.683398174157303 -0.278617400538803 -0.6592 -0.9381 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P23 mock treatment -0.298 -0.16 -0.21 -0.348 -0.26 -0.25 -0.625 -0.616398174157303 -0.25130189613448 -0.4143 -0.9973 1084.0005 ManualSNR(1084.0005) eIFSMM 1084.0005.2297 P24 mock treatment -0.308 -0.17 -0.23 -0.2 -0.112 -0.11 -0.471 -0.462398174157303 -0.188517005414097 -0.303 -0.9622