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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A01 compound treatment -1.0 -1.01 -2.28 -0.818 -0.829 -1.95 -1.918 -1.91430340333092 -3.75566507281682 -4.6096 -0.9591 1463 SMP1_000001 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A02 compound treatment -1.3 -1.31 -2.96 -1.353 -1.36 -3.21 -2.277 -2.27330340333092 -4.45998590241739 -6.1333 -0.9832 3414725 SMP1_000002 NC(C1CC(=NO1)Cl)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A03 compound treatment -2.687 -2.7 -6.08 -1.312 -1.32 -3.11 -3.193 -3.18930340333092 -6.25708306095257 -8.9202 -0.9629 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A04 compound treatment -1.364 -1.38 -3.1 -1.263 -1.27 -3.0 -1.268 -1.26430340333092 -2.48043237298291 -4.9515 -0.9955 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A05 compound treatment -0.87 -0.881 -1.99 -1.125 -1.14 -2.67 -2.93 -2.92630340333092 -5.74110429163515 -6.0037 -0.9047 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A06 compound treatment -0.421 -0.432 -0.97 -1.308 -1.32 -3.1 -0.21 -0.20630340333092 -0.404745916945558 -2.587 -0.7896 3414705 SMP1_000006 CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A07 compound treatment -1.333 -1.34 -3.03 -1.857 -1.87 -4.39 -1.836 -1.83230340333092 -3.59478956299162 -6.3613 -0.9886 839 SMP1_000007 Nc1nc2n(COCCO)cnc2c(=O)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A08 compound treatment 1.077 1.07 2.32 0.636 0.625 1.47 -1.138 -1.13430340333092 -2.22538583301613 0.9023 0.2554 1000141 SMP1_000008 OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A09 compound treatment -1.125 -1.14 -2.56 -1.0 -1.01 -2.38 -2.045 -2.04130340333092 -4.00482592339975 -5.1633 -0.9715 756 SMP1_000009 CCCCCCc1ccc(O)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A10 compound treatment -0.333 -0.344 -0.78 -0.118 -0.129 -0.3 -0.368 -0.36430340333092 -0.714725557828263 -1.0352 -0.9434 907119 SMP1_000010 CC1C2Cc3ccc(O)cc3C1(C)CCN2CC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A11 compound treatment 0.4 0.389 0.88 0.385 0.374 0.88 0.338 0.34169659666908 0.670373343837493 1.4016 0.9927 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A12 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.116 0.11969659666908 0.23483232943268 0.1067 0.4491 1606 SMP1_000012 NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A13 compound treatment -0.235 -0.246 -0.55 0.167 0.156 0.37 -0.856 -0.85230340333092 -1.67213103093434 -1.0733 -0.5964 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A14 compound treatment -0.882 -0.893 -2.01 -0.615 -0.626 -1.47 -1.467 -1.46330340333092 -2.87084976877821 -3.6695 -0.965 1000229 SMP1_000014 Nc1c(Br)cc(Br)cc1CN[C@H]2CC[C@H](O)CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A15 compound treatment -2.4 -2.41 -5.43 -1.167 -1.18 -2.77 -1.256 -1.25230340333092 -2.45688961544751 -6.1557 -0.936 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A16 compound treatment -1.1 -1.11 -2.5 -0.895 -0.906 -2.13 -0.963 -0.95930340333092 -1.88205395229161 -3.7626 -0.9931 3074259 SMP1_000016 Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A17 compound treatment -0.174 -0.185 -0.42 -0.375 -0.386 -0.91 -1.031 -1.02730340333092 -2.01546291165885 -1.9283 -0.8573 1469 SMP1_000017 CCC1(CCC(=O)NC1=O)c2ccc(N)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A18 compound treatment -0.304 -0.315 -0.71 -1.5 -1.51 -3.55 -0.366 -0.36230340333092 -0.710801764905697 -2.8722 -0.7778 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A19 compound treatment -0.522 -0.533 -1.2 -1.0 -1.01 -2.38 -0.798 -0.79430340333092 -1.55834103617993 -2.9661 -0.9611 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A20 compound treatment 0.133 0.122 0.27 -0.5 -0.511 -1.2 -0.887 -0.88330340333092 -1.73294982123411 -1.5355 -0.7221 2141034 SMP1_000020 NC(CCCNN=CN[C@@H](CC(=O)O)C(=O)O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A21 compound treatment -1.273 -1.28 -2.89 -2.0 -2.01 -4.73 -2.878 -2.87430340333092 -5.63908567564844 -7.6577 -0.9682 3074462 SMP1_000021 NCC(O)c1ccc(O)c(O)c1.OC(C(O)C(=O)O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A22 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.818 -0.81430340333092 -1.59757896540559 -0.9513 -0.5953 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A23 mock treatment -0.2 -0.211 -0.48 -0.231 -0.242 -0.57 -0.252 -0.24830340333092 -0.487145568319442 -0.8842 -0.9968 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 A24 mock treatment -0.286 -0.297 -0.67 -0.154 -0.165 -0.39 -0.01 -0.00630340333091962 -0.0123666246889703 -0.6174 -0.7979 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B01 compound treatment -1.125 -1.14 -2.56 -1.643 -1.65 -3.89 -3.174 -3.17030340333092 -6.21980702818819 -7.3155 -0.9415 3198851 SMP1_000022 OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn23)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B02 compound treatment 0.0 -0.0112 -0.03 -1.176 -1.19 -2.79 -2.564 -2.56030340333092 -5.0230501868056 -4.5262 -0.7876 2117676 SMP1_000023 COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(=O)C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B03 compound treatment -1.143 -1.15 -2.6 -1.167 -1.18 -2.77 -1.936 -1.93230340333092 -3.79097920911991 -5.2901 -0.9855 2141035 SMP1_000024 Cn1cncc1CC(NC(=O)CCN)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B04 compound treatment -1.067 -1.08 -2.43 -0.857 -0.868 -2.04 -2.905 -2.90130340333092 -5.69205688010308 -5.8678 -0.9004 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B05 compound treatment -0.583 -0.594 -1.34 -0.24 -0.251 -0.59 -0.177 -0.17330340333092 -0.340003333723221 -1.3099 -0.8719 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B06 compound treatment -0.65 -0.661 -1.49 -1.0 -1.01 -2.38 0.227 0.23069659666908 0.452602836635086 -1.9717 -0.6937 899 SMP1_000027 CN1CCc2cccc-3c2[C@H]1Cc4ccc(O)c(O)c43 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B07 compound treatment 0.154 0.143 0.32 -0.2 -0.211 -0.5 0.032 0.0356965966690804 0.0700330266849132 -0.0597 -0.1004 3174242 SMP1_000028 OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B08 compound treatment -0.462 -0.473 -1.07 -0.333 -0.344 -0.81 -0.136 -0.13230340333092 -0.259565578810621 -1.2323 -0.904 3198852 SMP1_000029 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc(=O)[nH]c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B09 compound treatment 0.2 0.189 0.43 -0.25 -0.261 -0.61 0.227 0.23069659666908 0.452602836635086 0.1531 0.1754 2060 SMP1_000030 CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B10 compound treatment -0.062 -0.0732 -0.16 -0.143 -0.154 -0.36 -0.519 -0.51530340333092 -1.01097192348199 -0.8875 -0.8171 1000124 SMP1_000031 CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B11 compound treatment -1.385 -1.4 -3.15 -1.091 -1.1 -2.59 -1.594 -1.59030340333092 -3.12001061936115 -5.1145 -0.9963 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B12 compound treatment 0.0 -0.0112 -0.03 0.077 0.0664 0.16 0.024 0.0276965966690804 0.0543378549946496 0.107 0.6397 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B13 compound treatment -0.533 -0.544 -1.23 -1.133 -1.14 -2.69 -2.501 -2.49730340333092 -4.89945070974477 -5.0901 -0.8895 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B14 compound treatment 0.278 0.267 0.6 -0.25 -0.261 -0.61 -0.167 -0.16330340333092 -0.320384369110392 -0.1917 -0.2091 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B15 compound treatment -0.75 -0.761 -1.72 -0.769 -0.78 -1.83 -1.181 -1.17730340333092 -2.30974738085129 -3.3829 -0.9915 678 SMP1_000036 NCC(CC(=O)O)c1ccc(Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B16 compound treatment -0.143 -0.154 -0.35 -0.385 -0.396 -0.93 -1.465 -1.46130340333092 -2.86692597585565 -2.3931 -0.7887 1950 SMP1_000037 Oc1cc2oc(cc(=O)c2c(O)c1O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B17 compound treatment -1.286 -1.3 -2.92 -0.714 -0.725 -1.7 -0.484 -0.48030340333092 -0.942305547337083 -3.2163 -0.9155 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B18 compound treatment -0.667 -0.678 -1.53 -0.562 -0.573 -1.35 -0.773 -0.76930340333092 -1.50929362464785 -2.5316 -0.9985 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B19 compound treatment 0.182 0.171 0.39 0.333 0.322 0.76 0.511 0.51469659666908 1.00978143163944 1.2432 0.9416 900 SMP1_000040 CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B20 compound treatment 0.071 0.0598 0.13 -0.4 -0.411 -0.97 -1.022 -1.01830340333092 -1.9978058435073 -1.6332 -0.7347 3471542 SMP1_000041 CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B21 compound treatment -0.9 -0.911 -2.05 -0.667 -0.678 -1.59 -1.018 -1.01430340333092 -1.98995825766217 -3.255 -0.9942 952 SMP1_000042 CC(C)(S)[C@@H](N)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B22 mock treatment 0.154 0.143 0.32 0.083 0.0724 0.17 -0.501 -0.49730340333092 -0.975657787178893 -0.2791 -0.268 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B23 mock treatment -1.0 -1.01 -2.28 -1.1 -1.11 -2.61 -1.578 -1.57430340333092 -3.08862027598062 -4.6075 -0.9923 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 B24 mock treatment -0.444 -0.455 -1.03 -0.067 -0.0776 -0.18 -0.073 -0.0693034033309196 -0.135966101749795 -0.7762 -0.7386 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C01 compound treatment 0.643 0.632 1.42 -0.031 -0.0416 -0.1 -0.315 -0.31130340333092 -0.610745045380267 0.4131 0.2661 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C02 compound treatment -0.462 -0.473 -1.07 -0.5 -0.511 -1.2 -2.075 -2.07130340333092 -4.06368281723824 -3.6554 -0.8365 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C03 compound treatment -0.352 -0.363 -0.82 -1.571 -1.58 -3.72 -3.379 -3.37530340333092 -6.62199580275119 -6.444 -0.8435 1602 SMP1_000045 COc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C04 compound treatment -0.8 -0.811 -1.83 -0.583 -0.594 -1.4 -1.828 -1.82430340333092 -3.57909439130135 -3.9282 -0.9233 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C05 compound treatment -0.278 -0.289 -0.65 0.143 0.132 0.31 -0.254 -0.25030340333092 -0.491069361242007 -0.48 -0.5495 1737132 SMP1_000047 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C06 compound treatment -1.154 -1.17 -2.63 -1.429 -1.44 -3.39 -2.269 -2.26530340333092 -4.44429073072713 -6.0375 -0.9779 3176860 SMP1_000048 C[C@H]1CCC/C=C/C2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C07 compound treatment 1.5 1.49 2.71 1.6 1.59 2.91 1.441 1.44469659666908 2.3423419754719 4.5973 0.9961 404 SMP1_000049 CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C08 compound treatment 1.0 0.989 2.23 1.556 1.55 2.88 1.073 1.07669659666908 2.04095407589889 4.1253 0.9889 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C09 compound treatment -1.294 -1.31 -2.94 -0.412 -0.423 -0.99 -1.172 -1.16830340333092 -2.29209031269975 -3.5958 -0.9316 1055735 SMP1_000051 OC(=O)c1cc2ccccc2c(N=Nc3c(O)cc(c4ccccc34)S(=O)(=O)O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C10 compound treatment -0.25 -0.261 -0.59 0.214 0.203 0.48 0.391 0.39469659666908 0.774353856285488 0.3835 0.3537 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C11 compound treatment 0.818 0.807 1.82 0.889 0.878 2.07 0.843 0.84669659666908 1.66113105678538 3.2021 0.996 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C12 compound treatment -0.111 -0.122 -0.28 -0.059 -0.0696 -0.16 -0.238 -0.23430340333092 -0.45967901786148 -0.5189 -0.9261 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C13 compound treatment -1.875 -1.89 -4.25 -0.075 -0.0856 -0.2 -1.555 -1.55130340333092 -3.04349665737111 -4.328 -0.8271 2431 SMP1_000055 CCN(CC)CCNC(=O)c1ccc(N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C14 compound treatment -0.929 -0.94 -2.12 -0.8 -0.811 -1.91 -1.857 -1.85330340333092 -3.63598938867856 -4.4237 -0.9574 861 SMP1_000056 C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C15 compound treatment -0.4 -0.411 -0.93 -1.071 -1.08 -2.54 -2.501 -2.49730340333092 -4.89945070974477 -4.8328 -0.8633 1000171 SMP1_000057 C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C16 compound treatment 0.143 0.132 0.3 -0.182 -0.193 -0.45 0.777 0.78069659666908 1.5316458903407 0.7943 0.4889 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C17 compound treatment 0.059 0.0478 0.11 0.034 0.0234 0.06 -0.134 -0.13030340333092 -0.255641785888055 -0.0535 -0.1893 379 SMP1_000059 O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C18 compound treatment -0.429 -0.44 -0.99 -0.462 -0.473 -1.11 -0.794 -0.79030340333092 -1.55049345033479 -2.1099 -0.9811 1733214 SMP1_000060 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C19 compound treatment 0.1 0.0888 0.2 0.0 -0.0106 -0.02 0.005 0.00869659666908038 0.0170618222302738 0.1111 0.5486 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C20 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 -0.443 -0.43930340333092 -0.861867792424483 -0.7438 -0.782 994 SMP1_000062 N[C@@H](CCONC(=N)N)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C21 compound treatment 0.421 0.41 0.92 0.542 0.531 1.25 -0.237 -0.23330340333092 -0.457717121400197 0.9908 0.6115 349 SMP1_000063 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C22 mock treatment -0.333 -0.344 -0.78 -0.615 -0.626 -1.47 -1.132 -1.12830340333092 -2.21361445424843 -2.5756 -0.9301 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C23 mock treatment -0.083 -0.0942 -0.21 -0.222 -0.233 -0.55 -0.47 -0.46630340333092 -0.914838996879122 -0.9666 -0.8893 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 C24 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.314 0.31769659666908 0.623287828766702 0.3309 0.5301 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D01 compound treatment 0.235 0.224 0.5 -0.739 -0.75 -1.76 0.225 0.22869659666908 0.44867904371252 -0.4678 -0.2477 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D02 compound treatment -0.2 -0.211 -0.48 0.929 0.918 2.16 -0.408 -0.40430340333092 -0.79320141627958 0.5146 0.219 1160 SMP1_000065 OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-] 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D03 compound treatment -1.053 -1.06 -2.4 -0.941 -0.952 -2.24 -0.739 -0.73530340333092 -1.44258914496423 -3.5102 -0.9794 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D04 compound treatment -0.167 -0.178 -0.4 -0.143 -0.154 -0.36 -1.009 -1.00530340333092 -1.97230118951063 -1.5792 -0.7722 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D05 compound treatment -0.5 -0.511 -1.15 -0.429 -0.44 -1.03 -1.558 -1.55430340333092 -3.04938234675496 -3.0228 -0.8839 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D06 compound treatment -0.944 -0.955 -2.15 -0.444 -0.455 -1.07 -1.839 -1.83530340333092 -3.60067525237547 -3.9393 -0.9099 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D07 compound treatment -0.211 -0.222 -0.5 -0.625 -0.636 -1.5 -0.847 -0.84330340333092 -1.65447396278279 -2.1076 -0.9221 1225 SMP1_000070 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D08 compound treatment 0.286 0.275 0.62 0.0 -0.0106 -0.02 -0.4 -0.39630340333092 -0.777506244589317 -0.1056 -0.1062 1268 SMP1_000071 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3cc(C)on3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D09 compound treatment -1.067 -1.08 -2.43 -0.667 -0.678 -1.59 -1.008 -1.00430340333092 -1.97033929304934 -3.461 -0.9857 1010377 SMP1_000072 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D10 compound treatment -0.25 -0.261 -0.59 -0.933 -0.944 -2.22 -1.014 -1.01030340333092 -1.98211067181704 -2.7658 -0.9117 1999 SMP1_000073 Oc1c(I)cc(Cl)c2cccnc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D11 compound treatment -0.437 -0.448 -1.01 -0.462 -0.473 -1.11 -0.396 -0.39230340333092 -0.769658658744185 -1.6695 -0.9891 359 SMP1_000074 FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D12 compound treatment 0.0 -0.0112 -0.03 0.389 0.378 0.89 0.041 0.0446965966690804 0.0876900948364596 0.5501 0.6147 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D13 compound treatment -0.5 -0.511 -1.15 -1.625 -1.64 -3.85 -0.603 -0.59930340333092 -1.17577122622975 -3.5655 -0.852 1001919 SMP1_000076 CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c3ccc(OC)c(=O)cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D14 compound treatment -0.571 -0.582 -1.31 -0.667 -0.678 -1.59 -1.614 -1.61030340333092 -3.15924854858681 -3.5019 -0.9279 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D15 compound treatment -0.778 -0.789 -1.78 -0.5 -0.511 -1.2 -0.831 -0.82730340333092 -1.62308361940226 -2.6576 -0.9876 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D16 compound treatment -0.133 -0.144 -0.32 -0.167 -0.178 -0.42 -0.287 -0.28330340333092 -0.555811944464344 -0.7497 -0.9768 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D17 compound treatment -0.571 -0.582 -1.31 -0.55 -0.561 -1.32 -0.897 -0.89330340333092 -1.75256878584694 -2.5309 -0.9902 450 SMP1_000080 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D18 compound treatment -0.941 -0.952 -2.15 -0.222 -0.233 -0.55 -1.409 -1.40530340333092 -2.7570597740238 -3.1468 -0.8898 2141038 SMP1_000081 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)C23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D19 compound treatment -0.765 -0.776 -1.75 -1.533 -1.54 -3.63 -0.799 -0.79530340333092 -1.56030293264121 -4.0074 -0.9272 2081006 SMP1_000082 COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D20 compound treatment 0.071 0.0598 0.13 0.313 0.302 0.71 0.433 0.43669659666908 0.856753507659372 0.9833 0.8765 3074156 SMP1_000083 CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)c3ccc(O)cc3)C2=O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D21 compound treatment 0.125 0.114 0.26 0.412 0.401 0.94 0.451 0.45469659666908 0.892067643962465 1.2084 0.9126 3382 SMP1_000084 Cc1c(CCO)sc[n+]1Cc2cnc(C)nc2N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D22 mock treatment 0.12 0.109 0.25 0.19 0.179 0.42 0.22 0.22369659666908 0.438869561406106 0.6387 0.9729 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D23 mock treatment -0.062 -0.0732 -0.16 -0.412 -0.423 -0.99 -0.119 -0.11530340333092 -0.226213338968811 -0.7998 -0.7744 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 D24 mock treatment -0.45 -0.461 -1.04 -0.471 -0.482 -1.13 -0.233 -0.22930340333092 -0.449869535555066 -1.514 -0.945 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E01 compound treatment -0.5 -0.511 -1.15 -0.25 -0.261 -0.61 -1.446 -1.44230340333092 -2.82964994309127 -2.6528 -0.8513 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E02 compound treatment -1.35 -1.36 -3.07 -3.083 -3.09 -7.28 -2.896 -2.89230340333092 -5.67439981195153 -9.2492 -0.9511 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E03 compound treatment -2.214 -2.23 -5.02 -1.182 -1.19 -2.81 -1.067 -1.06330340333092 -2.08609118426504 -5.72 -0.9356 3198955 SMP1_000087 CC1C2C(Cc3ccccc3)NC(=O)C42OC(=O)C=CC(=O)CCCC(C)CC=CC4C(O)C1=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E04 compound treatment -1.412 -1.42 -3.21 -0.941 -0.952 -2.24 -1.209 -1.20530340333092 -2.36468048176721 -4.5098 -0.9866 3414684 SMP1_000088 CC1C2C(Cc3ccccc3)NC(=O)C42OC(=O)C=CC(O)CCCC(C)CC=CC4C(O)C1=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E05 compound treatment -1.4 -1.41 -3.18 -1.133 -1.14 -2.69 -1.04 -1.03630340333092 -2.0331199798104 -4.5635 -0.9844 592 SMP1_000089 Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E06 compound treatment -0.24 -0.251 -0.57 -1.357 -1.37 -3.22 -0.616 -0.61230340333092 -1.20127588022643 -2.8779 -0.8269 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E07 compound treatment -0.762 -0.773 -1.74 -1.077 -1.09 -2.56 -1.492 -1.48830340333092 -2.91989718031029 -4.1692 -0.9797 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E08 compound treatment -1.0 -1.01 -2.28 -0.6 -0.611 -1.44 -2.224 -2.22030340333092 -4.3560053899694 -4.6601 -0.9099 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E09 compound treatment -0.471 -0.482 -1.09 -0.6 -0.611 -1.44 -1.695 -1.69130340333092 -3.31816216195072 -3.3725 -0.8933 832268 SMP1_000093 NC(=N)c1ccc(cc1)c2cc3ccc(cc3[nH]2)C(=N)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E10 compound treatment 0.2 0.189 0.43 -0.083 -0.0936 -0.22 0.051 0.0546965966690804 0.107309059449289 0.1806 0.3677 2080198 SMP1_000094 CC(=O)C1=C(O)C2C3C(Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E11 compound treatment -1.176 -1.19 -2.68 -1.286 -1.3 -3.05 -2.214 -2.21030340333092 -4.33638642535657 -5.8096 -0.9783 2141040 SMP1_000095 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cc(Cl)c(Cl)cc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E12 compound treatment -0.071 -0.0822 -0.19 -0.154 -0.165 -0.39 -0.29 -0.28630340333092 -0.561697633848193 -0.6548 -0.9262 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E13 compound treatment 0.067 0.0558 0.13 0.167 0.156 0.37 -0.394 -0.39030340333092 -0.765734865821619 -0.157 -0.1828 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E14 compound treatment -1.263 -1.27 -2.87 -2.25 -2.26 -5.32 -2.294 -2.29030340333092 -4.4933381422592 -7.3227 -0.9723 2080186 SMP1_000098 CC=CCC=CCCC(=O)C1OC1C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E15 compound treatment -0.769 -0.78 -1.76 -0.833 -0.844 -1.98 -0.884 -0.88030340333092 -1.72706413185026 -3.1582 -0.998 3074733 SMP1_000099 Nc1nc(=O)c2N=C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc2[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E16 compound treatment -0.833 -0.844 -1.9 -0.086 -0.0966 -0.23 -0.397 -0.39330340333092 -0.771620555205468 -1.6753 -0.8109 3472295 SMP1_000100 COc1c(O)cc2C(=O)OC3C(O)C(O)C(CO)OC3c2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E17 compound treatment -0.68 -0.691 -1.56 -0.824 -0.835 -1.96 -3.533 -3.52930340333092 -6.92412785778876 -6.0307 -0.819 2141041 SMP1_000101 CCCCCCCCCCCCC/C=C/C(O)C(N)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E18 compound treatment 0.0 -0.0112 -0.03 -0.917 -0.928 -2.18 -0.435 -0.43130340333092 -0.846172620734219 -1.7629 -0.7532 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E19 compound treatment -0.632 -0.643 -1.45 -0.833 -0.844 -1.98 -1.396 -1.39230340333092 -2.73155512002712 -3.5598 -0.9688 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E20 compound treatment -0.4 -0.411 -0.93 -0.625 -0.636 -1.5 -1.856 -1.85230340333092 -3.63402749221728 -3.4964 -0.866 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E21 compound treatment 0.136 0.125 0.28 -0.923 -0.934 -2.2 -2.219 -2.21530340333092 -4.34619590766298 -3.6148 -0.7411 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E22 mock treatment -0.937 -0.948 -2.14 -1.167 -1.18 -2.77 -1.667 -1.66330340333092 -3.2632290610348 -4.7174 -0.986 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E23 mock treatment -1.278 -1.29 -2.91 -1.375 -1.39 -3.26 -3.043 -3.03930340333092 -5.96279859176012 -7.0022 -0.9474 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 E24 mock treatment -1.187 -1.2 -2.7 -1.0 -1.01 -2.38 -1.655 -1.65130340333092 -3.23968630349941 -4.8023 -0.9919 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F01 compound treatment -0.385 -0.396 -0.89 -0.429 -0.44 -1.03 -1.735 -1.73130340333092 -3.39663802040204 -3.0737 -0.8395 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F02 compound treatment -0.133 -0.144 -0.32 -1.083 -1.09 -2.57 -1.887 -1.88330340333092 -3.69484628251705 -3.8062 -0.8432 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F03 compound treatment -1.294 -1.31 -2.94 -1.429 -1.44 -3.39 -2.134 -2.13030340333092 -4.17943470845393 -6.0668 -0.9895 697 SMP1_000108 Cn1c(=O)n(C)c2ncn(CC(O)CO)c2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F04 compound treatment -0.867 -0.878 -1.98 -0.929 -0.94 -2.21 -3.436 -3.43230340333092 -6.73382390104432 -6.3068 -0.8571 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F05 compound treatment -1.059 -1.07 -2.41 -0.562 -0.573 -1.35 -0.666 -0.66230340333092 -1.29937070329058 -2.9206 -0.9566 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F06 compound treatment -0.619 -0.63 -1.42 -0.75 -0.761 -1.79 -0.051 -0.0473034033309196 -0.0928043796015708 -1.9067 -0.8339 598 SMP1_000111 Oc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O)c2c43 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F07 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.182 -0.17830340333092 -0.349812816029636 -0.3667 -0.8398 3198961 SMP1_000112 CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F08 compound treatment -0.077 -0.0882 -0.2 -0.6 -0.611 -1.44 -1.788 -1.78430340333092 -3.50061853285004 -2.9651 -0.7825 1048 SMP1_000113 CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N3CCNCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F09 compound treatment -0.2 -0.211 -0.48 -0.417 -0.428 -1.01 -0.47 -0.46630340333092 -0.914838996879122 -1.3837 -0.9605 907310 SMP1_000114 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F10 compound treatment -0.417 -0.428 -0.97 0.0 -0.0106 -0.02 -0.966 -0.96230340333092 -1.88793964167546 -1.6616 -0.7836 1001923 SMP1_000115 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F11 compound treatment -0.75 -0.761 -1.72 -0.6 -0.611 -1.44 -1.204 -1.20030340333092 -2.3548709994608 -3.1795 -0.9788 2141043 SMP1_000116 NC(=C(C#N)C#N)C(=Cc1ccc2[nH]ccc2c1)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F12 compound treatment -0.857 -0.868 -1.96 -1.13 -1.14 -2.68 -2.038 -2.03430340333092 -3.99109264817077 -4.9832 -0.9598 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F13 compound treatment -0.333 -0.344 -0.78 -0.417 -0.428 -1.01 -1.819 -1.81530340333092 -3.56143732314981 -3.0848 -0.8158 2965 SMP1_000118 C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F14 compound treatment 0.214 0.203 0.46 1.273 1.26 2.63 -0.41 -0.40630340333092 -0.797125209202146 1.3206 0.4745 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F15 compound treatment -0.267 -0.278 -0.63 -0.333 -0.344 -0.81 -0.641 -0.63730340333092 -1.25032329175851 -1.5505 -0.9598 1532 SMP1_000120 OC[C@H]1O[C@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F16 compound treatment 0.214 0.203 0.46 0.167 0.156 0.37 0.229 0.23269659666908 0.456526629557652 0.74 0.9952 386 SMP1_000121 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F17 compound treatment 0.133 0.122 0.27 0.214 0.203 0.48 -0.15 -0.14630340333092 -0.287032129268582 0.2691 0.4327 3188281 SMP1_000122 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2C[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F18 compound treatment -0.167 -0.178 -0.4 -0.286 -0.297 -0.7 0.314 0.31769659666908 0.623287828766702 -0.2748 -0.2699 3060043 SMP1_000123 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CCC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F19 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.375 0.37869659666908 0.742963512904961 0.5081 0.6678 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F20 compound treatment -0.462 -0.473 -1.07 -0.636 -0.647 -1.52 -1.933 -1.92930340333092 -3.78509351973606 -3.6793 -0.8726 757 SMP1_000125 OC(=O)c1cn(C2CC2)c3cc(N4CCNCC4)c(F)cc3c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F21 compound treatment 0.182 0.171 0.39 -0.273 -0.284 -0.67 -0.572 -0.56830340333092 -1.11495243592998 -0.8066 -0.5952 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F22 mock treatment -0.231 -0.242 -0.55 0.083 0.0724 0.17 -1.88 -1.87630340333092 -3.68111300728807 -2.3421 -0.6287 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F23 mock treatment -1.417 -1.43 -3.22 -1.4 -1.41 -3.32 -2.031 -2.02730340333092 -3.97735937294179 -6.0708 -0.9954 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 F24 mock treatment -0.077 -0.0882 -0.2 -0.1 -0.111 -0.26 0.167 0.17069659666908 0.33488904895811 -0.0716 -0.1529 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G01 compound treatment -1.071 -1.08 -2.44 -1.273 -1.28 -3.02 -0.883 -0.87930340333092 -1.72510223538898 -4.1477 -0.9764 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G02 compound treatment -0.867 -0.878 -1.98 -0.3 -0.311 -0.73 -1.575 -1.57130340333092 -3.08273458659677 -3.3445 -0.8953 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G03 compound treatment 0.182 0.171 0.39 -0.714 -0.725 -1.7 -1.944 -1.94030340333092 -3.80667438081018 -2.9596 -0.7066 1188 SMP1_000129 NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G04 compound treatment -0.538 -0.549 -1.24 -0.364 -0.375 -0.88 -0.744 -0.74030340333092 -1.45239862727065 -2.062 -0.981 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G05 compound treatment -0.5 -0.511 -1.15 -0.448 -0.459 -1.08 -2.964 -2.96030340333092 -5.80780877131877 -4.6412 -0.7712 1202 SMP1_000131 COc1ccc2CN(C)CC[C@]34C=C[C@H](O)C[C@@H]4Oc1c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G06 compound treatment -1.154 -1.17 -2.63 -1.583 -1.59 -3.75 -2.508 -2.50430340333092 -4.91318398497375 -6.5174 -0.9706 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G07 compound treatment -0.273 -0.284 -0.64 -1.0 -1.01 -2.38 -1.025 -1.02130340333092 -2.00369153289115 -2.8992 -0.9133 425 SMP1_000133 Oc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G08 compound treatment 0.5 0.489 1.1 0.538 0.527 1.24 -0.078 -0.0743034033309196 -0.14577558405621 1.2683 0.7614 1028 SMP1_000134 Oc1ccc(cc1)C(=C2C=CC(=O)C=C2)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G09 compound treatment -1.0 -1.01 -2.28 0.0 -0.0106 -0.02 -0.811 -0.80730340333092 -1.5838456901766 -2.2447 -0.8087 962 SMP1_000135 CCC1(C(=O)NCNC1=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G10 compound treatment 0.067 0.0558 0.13 0.214 0.203 0.48 0.514 0.51769659666908 1.01566712102329 0.9353 0.8279 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G11 compound treatment -0.053 -0.0642 -0.14 0.5 0.489 1.15 0.659 0.66269659666908 1.30014210790932 1.3319 0.7643 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G12 compound treatment -0.2 -0.211 -0.48 -0.154 -0.165 -0.39 0.029 0.0326965966690804 0.0641473373010643 -0.4613 -0.7478 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G13 compound treatment -0.062 -0.0732 -0.16 -0.143 -0.154 -0.36 0.848 0.85169659666908 1.67094053909179 0.6609 0.3848 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G14 compound treatment 0.643 0.632 1.42 0.8 0.789 1.86 -0.549 -0.54530340333092 -1.06982881732047 1.2768 0.4962 936 SMP1_000140 OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G15 compound treatment 0.461 0.45 1.01 -0.462 -0.473 -1.11 -1.167 -1.16330340333092 -2.28228083039333 -1.3742 -0.5027 2080095 SMP1_000141 CN1C(=O)C23CC4=CC=CC(O)C4N3C(=O)C1(CO)SS2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G16 compound treatment 0.333 0.322 0.73 0.364 0.353 0.83 0.793 0.79669659666908 1.56303623372123 1.8013 0.9415 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G17 compound treatment 0.28 0.269 0.61 0.357 0.346 0.81 0.765 0.76869659666908 1.50810313280531 1.6911 0.9301 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G18 compound treatment -0.231 -0.242 -0.55 -0.167 -0.178 -0.42 -0.862 -0.85830340333092 -1.68390240970203 -1.5286 -0.8404 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G19 compound treatment -0.308 -0.319 -0.72 -1.0 -1.01 -2.38 -0.762 -0.75830340333092 -1.48771276357374 -2.6469 -0.9142 1578 SMP1_000145 CC1=NCCc2c1[nH]c3cc(O)ccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G20 compound treatment -0.467 -0.478 -1.08 -0.727 -0.738 -1.74 -1.327 -1.32330340333092 -2.5961842641986 -3.123 -0.9454 818206 SMP1_000146 N[C@@H](CCCNC(=O)N)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G21 compound treatment -0.5 -0.511 -1.15 -1.077 -1.09 -2.56 -2.481 -2.47730340333092 -4.86021278051911 -4.9484 -0.8817 1061 SMP1_000147 Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G22 mock treatment -0.556 -0.567 -1.28 -0.722 -0.733 -1.72 -2.921 -2.91730340333092 -5.72344722348361 -5.0375 -0.8241 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G23 mock treatment -1.421 -1.43 -3.23 -1.0 -1.01 -2.38 -4.128 -4.12430340333092 -8.09145625225212 -7.908 -0.8757 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 G24 mock treatment -0.882 -0.893 -2.01 -0.933 -0.944 -2.22 -1.296 -1.29230340333092 -2.53536547389883 -3.9077 -0.9955 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H01 compound treatment -0.385 -0.396 -0.89 -0.211 -0.222 -0.52 -0.094 -0.0903034033309196 -0.177165927436737 -0.9188 -0.8758 1610 SMP1_000148 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H02 compound treatment -0.687 -0.698 -1.57 -0.533 -0.544 -1.28 -1.88 -1.87630340333092 -3.68111300728807 -3.7722 -0.8976 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H03 compound treatment -1.263 -1.27 -2.87 -1.105 -1.12 -2.62 -1.27 -1.26630340333092 -2.48435616590547 -4.6077 -0.9982 1651081 SMP1_000150 COc1cc(O)c2c(=O)c(coc2c1)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H04 compound treatment -0.687 -0.698 -1.57 -0.071 -0.0816 -0.19 -1.306 -1.30230340333092 -2.55498443851166 -2.4945 -0.8296 465 SMP1_000151 NCCc1c[nH]cn1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H05 compound treatment -1.111 -1.12 -2.53 -0.778 -0.789 -1.86 -1.466 -1.46230340333092 -2.86888787231693 -4.1878 -0.9852 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H06 compound treatment -1.368 -1.38 -3.11 -0.7 -0.711 -1.67 -2.387 -2.38330340333092 -4.67579451315852 -5.4595 -0.9319 3075214 SMP1_000153 C/C=C\1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(=C2)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H07 compound treatment -0.778 -0.789 -1.78 -1.562 -1.57 -3.7 -1.878 -1.87430340333092 -3.6771892143655 -5.2859 -0.9591 1105 SMP1_000154 CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H08 compound treatment -0.071 -0.0822 -0.19 0.133 0.122 0.29 0.445 0.44869659666908 0.880296265194767 0.5676 0.6009 3198966 SMP1_000155 CN1=Cc2cc3OCOc3cc2CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H09 compound treatment 1.267 1.26 2.51 1.067 1.06 2.41 2.057 2.06069659666908 2.6965940298611 4.3965 0.9989 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H10 compound treatment 0.0 -0.0112 -0.03 -0.067 -0.0776 -0.18 -0.116 -0.11230340333092 -0.220327649584962 -0.2471 -0.8604 3198967 SMP1_000157 CC[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H11 compound treatment 2.533 2.52 3.3 0.182 0.171 0.4 2.782 2.78569659666908 2.97797983261687 3.8599 0.8642 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H12 compound treatment -1.167 -1.18 -2.66 -0.937 -0.948 -2.23 -0.665 -0.66130340333092 -1.2974088068293 -3.5693 -0.9642 1055159 SMP1_000159 NC(CC(=O)c1cccc(O)c1N)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H13 compound treatment -0.357 -0.368 -0.83 0.292 0.281 0.66 0.179 0.18269659666908 0.358431806493505 0.11 0.0982 2141047 SMP1_000160 OCC1COCCOCCOCCOCCOCCO1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H14 compound treatment -0.556 -0.567 -1.28 -0.471 -0.482 -1.13 -1.183 -1.17930340333092 -2.31367117377386 -2.728 -0.9486 2141048 SMP1_000161 CCC(=C(c1ccc(O)cc1)c2ccc(OCCN(C)C)cc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H15 compound treatment 0.474 0.463 1.04 0.286 0.275 0.65 0.331 0.33469659666908 0.656640068608512 1.3555 0.9734 718 SMP1_000162 Cn1c(=O)n(C)c2ncn(CCO)c2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H16 compound treatment 0.944 0.933 2.1 0.474 0.463 1.09 1.756 1.75969659666908 2.54138901541037 3.3106 0.953 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H17 compound treatment -0.28 -0.291 -0.66 -0.074 -0.0846 -0.2 -1.052 -1.04830340333092 -2.05666273734579 -1.6812 -0.7755 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H18 compound treatment -0.273 -0.284 -0.64 -0.273 -0.284 -0.67 -1.003 -0.999303403330919 -1.96052981074293 -1.8869 -0.8704 2141049 SMP1_000165 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(=O)[nH]cnc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H19 compound treatment -0.421 -0.432 -0.97 -1.059 -1.07 -2.52 -0.539 -0.53530340333092 -1.05020985270765 -2.6215 -0.9054 2141050 SMP1_000166 O[C@@H]1COC2[C@H](O)COC12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H20 compound treatment -1.059 -1.07 -2.41 -0.687 -0.698 -1.64 -0.843 -0.83930340333092 -1.64662637693766 -3.2908 -0.9823 760 SMP1_000167 N[C@@H]1CONC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H21 mock treatment -1.278 -1.29 -2.91 -0.875 -0.886 -2.08 -1.424 -1.42030340333092 -2.78648822094305 -4.4893 -0.9903 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H22 mock treatment -1.389 -1.4 -3.16 -1.4 -1.41 -3.32 -1.533 -1.52930340333092 -3.00033493522289 -5.4703 -0.9992 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H23 mock treatment -0.333 -0.344 -0.78 -0.176 -0.187 -0.44 -0.358 -0.35430340333092 -0.695106593215433 -1.1026 -0.9755 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 H24 mock treatment -1.857 -1.87 -4.21 -1.833 -1.84 -4.34 -1.759 -1.75530340333092 -3.44372353547283 -6.9234 -0.9952 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I01 compound treatment -0.214 -0.225 -0.51 -0.077 -0.0876 -0.21 -0.19 -0.18630340333092 -0.365507987719899 -0.623 -0.9461 422 SMP1_000168 Oc1cccc2C(=O)C=CC(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I02 compound treatment -1.0 -1.01 -2.28 -1.286 -1.3 -3.05 -2.171 -2.16730340333092 -4.2520248775214 -5.5318 -0.9692 1476 SMP1_000169 CNCCCC1(CCC2c3ccccc31)c4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I03 compound treatment -1.833 -1.84 -4.16 -1.182 -1.19 -2.81 -2.244 -2.24030340333092 -4.39524331919506 -6.5573 -0.9833 3172730 SMP1_000170 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccco4)ncnc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I04 compound treatment -1.6 -1.61 -3.63 -0.205 -0.216 -0.51 -1.483 -1.47930340333092 -2.90224011215874 -4.0651 -0.8693 1506 SMP1_000171 OCc1cc(=O)c(O)co1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I05 compound treatment -0.591 -0.602 -1.36 -0.812 -0.823 -1.94 -3.011 -3.00730340333092 -5.90001790499907 -5.3073 -0.835 949 SMP1_000172 OC(=O)c1cc(O)c2ccccc2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I06 compound treatment -0.029 -0.0402 -0.09 -0.2 -0.211 -0.5 -0.008 -0.00430340333091962 -0.00844283176640442 -0.3432 -0.6813 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I07 compound treatment -1.0 -1.01 -2.28 -1.455 -1.47 -3.45 -1.579 -1.57530340333092 -3.0905821724419 -5.0908 -0.9864 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I08 compound treatment -0.048 -0.0592 -0.13 -0.5 -0.511 -1.2 -1.585 -1.58130340333092 -3.1023535512096 -2.5616 -0.7694 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I09 compound treatment 0.455 0.444 1.0 0.583 0.572 1.35 0.923 0.92669659666908 1.81808277368801 2.4047 0.9721 1589 SMP1_000176 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc2ccc(O)cc2)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I10 compound treatment -0.937 -0.948 -2.14 -1.0 -1.01 -2.38 -1.754 -1.75030340333092 -3.43391405316642 -4.5891 -0.9781 2141051 SMP1_000177 O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I11 compound treatment -1.3 -1.31 -2.96 -1.222 -1.23 -2.9 -2.857 -2.85330340333092 -5.5978858499615 -6.6124 -0.9497 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I12 compound treatment -1.25 -1.26 -2.84 -1.0 -1.01 -2.38 -2.059 -2.05530340333092 -4.03229247385771 -5.3419 -0.9754 1000323 SMP1_000179 N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I13 compound treatment -1.077 -1.09 -2.45 -0.923 -0.934 -2.2 -1.873 -1.86930340333092 -3.66737973205909 -4.8015 -0.9742 1009367 SMP1_000180 OC1=CC2=C3c4ccc(O)c(O)c4OCC3(O)CC2=CC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I14 compound treatment -1.187 -1.2 -2.7 -1.0 -1.01 -2.38 -2.178 -2.17430340333092 -4.26575815275038 -5.3947 -0.9667 2141052 SMP1_000181 CN1[C@H](CC(O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I15 compound treatment -2.75 -2.76 -6.22 -1.909 -1.92 -4.52 -2.955 -2.95130340333092 -5.79015170316723 -9.5434 -0.9915 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I16 compound treatment -0.562 -0.573 -1.29 -0.129 -0.14 -0.33 -0.861 -0.85730340333092 -1.68194051324075 -1.9066 -0.8884 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I17 compound treatment -1.211 -1.22 -2.75 -1.0 -1.01 -2.38 -2.961 -2.95730340333092 -5.80192308193492 -6.3128 -0.9218 2139 SMP1_000184 O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H]([C@H]32)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I18 compound treatment -0.4 -0.411 -0.93 -1.091 -1.1 -2.59 -0.166 -0.16230340333092 -0.318422472649109 -2.2151 -0.7995 1134 SMP1_000185 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I19 compound treatment -0.5 -0.511 -1.15 -1.091 -1.1 -2.59 -1.227 -1.22330340333092 -2.39999461807031 -3.547 -0.9547 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I20 compound treatment -0.429 -0.44 -0.99 -0.857 -0.868 -2.04 -2.937 -2.93330340333092 -5.75483756686413 -5.0737 -0.8202 2141054 SMP1_000187 C[C@@H](O)[C@@H](N)c1ccc(O)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I21 mock treatment -1.437 -1.45 -3.26 -1.429 -1.44 -3.39 -2.896 -2.89230340333092 -5.67439981195153 -7.116 -0.9655 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I22 mock treatment -1.333 -1.34 -3.03 -0.833 -0.844 -1.98 -2.017 -2.01330340333092 -3.94989282248383 -5.1755 -0.9657 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I23 mock treatment -1.048 -1.06 -2.39 -0.882 -0.893 -2.1 -2.571 -2.56730340333092 -5.03678346203458 -5.4987 -0.9232 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 I24 mock treatment -0.5 -0.511 -1.15 -0.533 -0.544 -1.28 -1.012 -1.00830340333092 -1.97818687889448 -2.5456 -0.9708 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J01 compound treatment -0.25 -0.261 -0.59 -0.273 -0.284 -0.67 -1.523 -1.51930340333092 -2.98071597061006 -2.446 -0.7863 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J02 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 -1.557 -1.55330340333092 -3.04742045029368 -2.06 -0.6672 683 SMP1_000189 Cc1ncc([N+](=O)[O-])n1CCO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J03 compound treatment -0.714 -0.725 -1.63 -0.417 -0.428 -1.01 -0.811 -0.80730340333092 -1.5838456901766 -2.4389 -0.9801 3075222 SMP1_000190 CC1C[C@H](C)C(=O)C(C1)[C@@H](O)CC2CC(=O)NC(=O)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J04 compound treatment -0.273 -0.284 -0.64 -0.364 -0.375 -0.88 -0.509 -0.50530340333092 -0.991352958869157 -1.4509 -0.9851 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J05 compound treatment -0.8 -0.811 -1.83 -0.5 -0.511 -1.2 -0.725 -0.72130340333092 -1.41512259450627 -2.5661 -0.9849 82 SMP1_000192 Nc1cc(nc(N)[n+]1[O-])N2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J06 compound treatment -0.5 -0.511 -1.15 -0.786 -0.797 -1.87 -0.829 -0.82530340333092 -1.6191598264797 -2.682 -0.9819 3199066 SMP1_000193 CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J07 compound treatment -1.083 -1.09 -2.47 -0.1 -0.111 -0.26 0.119 0.12269659666908 0.240718018816529 -1.4351 -0.576 3075223 SMP1_000194 COC1=C[C@@]23CCCN3CCc4cc5OCOc5cc4[C@@H]2[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J08 compound treatment 0.0 -0.0112 -0.03 -0.538 -0.549 -1.29 -1.543 -1.53930340333092 -3.01995389983572 -2.5032 -0.7622 1528 SMP1_000195 NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J09 compound treatment -0.909 -0.92 -2.07 -1.417 -1.43 -3.36 -2.259 -2.25530340333092 -4.4246717661143 -5.691 -0.9598 281 SMP1_000196 Ic1cccc2c(cccc12)S(=O)(=O)N3CCCNCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J10 compound treatment 0.067 0.0558 0.13 0.0 -0.0106 -0.02 -1.296 -1.29230340333092 -2.53536547389883 -1.4055 -0.5537 438 SMP1_000197 CCOC(=O)C1=C(C)NC(=S)NC1c2cccc(O)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J11 compound treatment -1.231 -1.24 -2.8 -1.4 -1.41 -3.32 -2.293 -2.28930340333092 -4.49137624579792 -6.1255 -0.9806 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J12 compound treatment -1.609 -1.62 -3.65 -1.333 -1.34 -3.16 -2.561 -2.55730340333092 -5.01716449742175 -6.83 -0.9807 1538 SMP1_000199 Oc1ccc(c(O)c1)c2oc3cc(O)cc(O)c3c(=O)c2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J13 compound treatment -0.538 -0.549 -1.24 -0.462 -0.473 -1.11 -2.113 -2.10930340333092 -4.13823488276699 -3.7458 -0.8398 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J14 compound treatment -0.083 -0.0942 -0.21 -0.2 -0.211 -0.5 -1.474 -1.47030340333092 -2.88458304400719 -2.074 -0.7068 2178 SMP1_000201 NCc1cc(O)no1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J15 compound treatment -0.867 -0.878 -1.98 -0.923 -0.934 -2.2 -1.668 -1.66430340333092 -3.26519095749608 -4.296 -0.9753 1060170 SMP1_000202 COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J16 compound treatment -0.364 -0.375 -0.85 -0.182 -0.193 -0.45 -0.929 -0.92530340333092 -1.81534947260799 -1.7979 -0.8756 1055 SMP1_000203 CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J17 compound treatment -0.4 -0.411 -0.93 -0.2 -0.211 -0.5 -0.726 -0.72230340333092 -1.41708449096755 -1.6393 -0.9292 3177283 SMP1_000204 O[C@H]1CC[C@@]2(O)C3Cc4ccc(O)c5O[C@@H]1C2(CCN3CC6CCC6)c54 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J18 compound treatment -0.375 -0.386 -0.87 -0.571 -0.582 -1.37 0.73 0.73369659666908 1.4394367566604 -0.4614 -0.2128 929 SMP1_000205 Oc1ccc2C[C@H]3N(CC=C)CC[C@]4([C@H]5Oc1c24)[C@@]3(O)CCC5=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J19 compound treatment 0.455 0.444 1.0 -0.1 -0.111 -0.26 -0.244 -0.24030340333092 -0.471450396629178 0.1552 0.1366 3189051 SMP1_000206 Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]5([C@H]6Oc1c25)[C@@]3(O)CCC6=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J20 compound treatment -0.417 -0.428 -0.97 -0.929 -0.94 -2.21 -2.825 -2.82130340333092 -5.53510516320044 -5.0291 -0.8329 2141056 SMP1_000207 COC(=O)[C@H](N)Cc1ccc(O)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J21 mock treatment -0.529 -0.54 -1.22 -1.692 -1.7 -4.01 -3.627 -3.62330340333092 -7.10854612514936 -7.1195 -0.863 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J22 mock treatment -0.056 -0.0672 -0.15 -0.267 -0.278 -0.65 -1.45 -1.44630340333092 -2.8374975289364 -2.1027 -0.7212 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J23 mock treatment -1.385 -1.4 -3.15 -1.364 -1.37 -3.23 -2.23 -2.22630340333092 -4.3677767687371 -6.2056 -0.9882 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 J24 mock treatment -0.409 -0.42 -0.95 -0.5 -0.511 -1.2 -0.446 -0.44230340333092 -0.867753481808332 -1.7413 -0.9901 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K01 compound treatment 0.25 0.239 0.54 0.125 0.114 0.27 0.101 0.10469659666908 0.205403882513436 0.5848 0.9196 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K02 compound treatment -0.214 -0.225 -0.51 -0.1 -0.111 -0.26 -0.08 -0.0763034033309196 -0.149699376978776 -0.5297 -0.8983 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K03 compound treatment -0.411 -0.422 -0.95 0.286 0.275 0.65 0.482 0.48569659666908 0.952886434262236 0.3748 0.2508 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K04 compound treatment -0.385 -0.396 -0.89 -0.3 -0.311 -0.73 -0.452 -0.44830340333092 -0.879524860576029 -1.4452 -0.9961 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K05 compound treatment -0.071 -0.0822 -0.19 -0.182 -0.193 -0.45 -0.503 -0.49930340333092 -0.979581580101459 -0.9341 -0.853 1010814 SMP1_000212 CC(=CCCC(=CCO)C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K06 compound treatment -0.5 -0.511 -1.15 -0.455 -0.466 -1.1 -1.271 -1.26730340333092 -2.48631806236676 -2.7331 -0.9261 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K07 compound treatment -0.2 -0.211 -0.48 -0.727 -0.738 -1.74 -0.057 -0.0533034033309196 -0.104575758369268 -1.337 -0.7418 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-] 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K08 compound treatment -0.312 -0.323 -0.73 -1.0 -1.01 -2.38 -1.405 -1.40130340333092 -2.74921218817867 -3.3804 -0.9119 3075226 SMP1_000215 CC(C)c1c(O)ccc2c1CC[C@H]3C(C)(C)CCC[C@@]32C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K09 compound treatment -0.211 -0.222 -0.5 -0.467 -0.478 -1.12 -2.923 -2.91930340333092 -5.72737101640617 -4.2445 -0.7246 747 SMP1_000216 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCNCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K10 compound treatment -0.1 -0.111 -0.25 -0.35 -0.361 -0.85 -2.748 -2.74430340333092 -5.38403913568166 -3.7429 -0.686 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K11 compound treatment 0.25 0.239 0.54 0.063 0.0524 0.12 0.371 0.37469659666908 0.73511592705983 0.8064 0.8771 770 SMP1_000218 CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K12 compound treatment -1.6 -1.61 -3.63 -2.444 -2.45 -5.77 -3.408 -3.40430340333092 -6.6788908001284 -9.2866 -0.9728 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K13 compound treatment -0.538 -0.549 -1.24 -0.062 -0.0726 -0.17 -0.815 -0.81130340333092 -1.59169327602174 -1.7322 -0.856 3075227 SMP1_000220 CC1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K14 compound treatment -0.182 -0.193 -0.44 0.364 0.353 0.83 -0.424 -0.42030340333092 -0.824591759660107 -0.2475 -0.1981 893 SMP1_000221 NCC(O)c1ccc(O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K15 compound treatment 0.643 0.632 1.42 1.0 0.989 2.33 0.834 0.83769659666908 1.64347398863383 3.1149 0.9779 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K16 compound treatment -0.529 -0.54 -1.22 -0.273 -0.284 -0.67 -1.091 -1.08730340333092 -2.13317669933583 -2.3197 -0.9114 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K17 compound treatment -0.057 -0.0682 -0.15 0.1 0.0894 0.21 0.405 0.40869659666908 0.80182040674345 0.4957 0.5879 1001980 SMP1_000224 CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K18 compound treatment -0.077 -0.0882 -0.2 -0.182 -0.193 -0.45 -0.468 -0.46430340333092 -0.910915203956556 -0.9022 -0.8704 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K19 compound treatment -0.471 -0.482 -1.09 -1.333 -1.34 -3.16 0.914 0.91769659666908 1.80042570553647 -1.4129 -0.3722 2141058 SMP1_000226 CCCCCc1cc(O)cc(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K20 compound treatment -1.429 -1.44 -3.25 -2.077 -2.09 -4.91 -2.731 -2.72730340333092 -5.35068689583985 -7.7988 -0.9803 1001920 SMP1_000227 CNC[C@H](O)c1ccc(O)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K21 mock treatment -1.588 -1.6 -3.6 -2.143 -2.15 -5.07 -3.491 -3.48730340333092 -6.84172820641488 -8.9562 -0.9688 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K22 mock treatment -0.5 -0.511 -1.15 -1.0 -1.01 -2.38 -3.546 -3.54230340333092 -6.94963251178544 -6.0502 -0.8138 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K23 mock treatment -1.118 -1.13 -2.55 -0.562 -0.573 -1.35 -2.715 -2.71130340333092 -5.31929655245932 -5.3183 -0.8792 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 K24 mock treatment -0.714 -0.725 -1.63 -1.312 -1.32 -3.11 -1.829 -1.82530340333092 -3.58105628776264 -4.8076 -0.9581 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L01 compound treatment 0.125 0.114 0.26 -0.826 -0.837 -1.97 0.074 0.0776965966690804 0.152432678058797 -0.9001 -0.4522 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L02 compound treatment 0.316 0.305 0.69 0.059 0.0484 0.11 0.409 0.41269659666908 0.809667992588581 0.9299 0.8707 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L03 compound treatment 0.133 0.122 0.27 0.313 0.302 0.71 0.021 0.0246965966690804 0.0484521656108008 0.5973 0.7816 1066 SMP1_000230 OC1OCC=C2OC(=O)C=C12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L04 compound treatment -0.25 -0.261 -0.59 0.0 -0.0106 -0.02 -0.662 -0.65830340333092 -1.29152311744545 -1.0999 -0.7748 652 SMP1_000231 COc1c(O)cc(O)c2c(=O)c(coc12)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L05 compound treatment -1.769 -1.78 -4.01 -1.25 -1.26 -2.97 -3.501 -3.49730340333092 -6.86134717102771 -7.9902 -0.9418 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L06 compound treatment -0.238 -0.249 -0.56 -0.278 -0.289 -0.68 -1.152 -1.14830340333092 -2.25285238347409 -2.0169 -0.8338 3470993 SMP1_000233 COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C2)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L07 compound treatment -0.368 -0.379 -0.85 -1.25 -1.26 -2.97 -0.874 -0.87030340333092 -1.70744516723743 -3.1914 -0.9048 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L08 compound treatment -0.368 -0.379 -0.85 -0.444 -0.455 -1.07 -0.814 -0.81030340333092 -1.58973137956045 -2.0287 -0.967 1511 SMP1_000235 Oc1ccc(cc1)C2(OC(=O)c3ccccc32)c4ccc(O)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L09 compound treatment -0.9 -0.911 -2.05 -0.471 -0.482 -1.13 -1.112 -1.10830340333092 -2.17437652502277 -3.0952 -0.9678 3046406 SMP1_000236 Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L10 compound treatment -0.789 -0.8 -1.8 -1.176 -1.19 -2.79 -1.22 -1.21630340333092 -2.38626134284133 -4.0307 -0.9852 924 SMP1_000237 NC(=N)NC(=N)Nc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L11 compound treatment -0.941 -0.952 -2.15 -0.8 -0.811 -1.91 -1.135 -1.13130340333092 -2.21950014363228 -3.6215 -0.998 647 SMP1_000238 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L12 compound treatment -0.667 -0.678 -1.53 0.278 0.267 0.63 -0.043 -0.0393034033309196 -0.0771092079113073 -0.5639 -0.3407 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L13 compound treatment -1.105 -1.12 -2.52 -0.667 -0.678 -1.59 -1.027 -1.02330340333092 -2.00761532581372 -3.5319 -0.9833 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L14 compound treatment -0.353 -0.364 -0.82 -0.312 -0.323 -0.76 -0.284 -0.28030340333092 -0.549926255080496 -1.2296 -0.9869 2117626 SMP1_000241 Fc1ccc(cc1)C(CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34)c5ccc(F)cc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L15 compound treatment -0.25 -0.261 -0.59 -0.235 -0.246 -0.58 -0.635 -0.63130340333092 -1.23855191299081 -1.3885 -0.9331 1258 SMP1_000242 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCNCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L16 compound treatment 0.125 0.114 0.26 0.313 0.302 0.71 0.109 0.11269659666908 0.221099054203699 0.6865 0.8713 1001531 SMP1_000243 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L17 compound treatment 1.333 1.32 2.57 1.259 1.25 2.61 1.658 1.66169659666908 2.48405283076674 4.4274 0.9998 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L18 compound treatment -0.944 -0.955 -2.15 -0.824 -0.835 -1.96 -1.535 -1.53130340333092 -3.00425872814545 -4.1111 -0.9823 3075229 SMP1_000245 OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c(O)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L19 compound treatment -0.7 -0.711 -1.6 -1.437 -1.45 -3.41 -0.699 -0.69530340333092 -1.36411328651292 -3.6792 -0.919 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L20 compound treatment -0.136 -0.147 -0.33 -0.263 -0.274 -0.64 0.029 0.0326965966690804 0.0641473373010643 -0.5261 -0.7237 740 SMP1_000247 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L21 mock treatment -1.8 -1.81 -4.08 -0.957 -0.968 -2.28 -1.954 -1.95030340333092 -3.826293345423 -5.8803 -0.9735 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L22 mock treatment -1.318 -1.33 -3.0 -1.556 -1.57 -3.69 -1.59 -1.58630340333092 -3.11216303351601 -5.6543 -0.9958 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L23 mock treatment 0.118 0.107 0.24 -0.214 -0.225 -0.53 -0.118 -0.11430340333092 -0.224251442507528 -0.2955 -0.4747 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 L24 mock treatment -1.238 -1.25 -2.82 -1.0 -1.01 -2.38 -0.765 -0.76130340333092 -1.49359845295759 -3.8605 -0.9709 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M01 compound treatment -0.929 -0.94 -2.12 -0.909 -0.92 -2.16 -1.625 -1.62130340333092 -3.18082940966092 -4.3089 -0.9811 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M02 compound treatment 0.143 0.132 0.3 0.333 0.322 0.76 -0.779 -0.77530340333092 -1.52106500341555 -0.2687 -0.1557 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M03 compound treatment -0.417 -0.428 -0.97 -0.182 -0.193 -0.45 -1.073 -1.06930340333092 -2.09786256303273 -2.03 -0.8626 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M04 compound treatment -0.929 -0.94 -2.12 -0.222 -0.233 -0.55 -0.147 -0.14330340333092 -0.281146439884733 -1.7017 -0.7712 3075233 SMP1_000251 CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M05 compound treatment -0.412 -0.423 -0.95 -0.308 -0.319 -0.75 -1.658 -1.65430340333092 -3.24557199288325 -2.8572 -0.8246 353 SMP1_000252 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M06 compound treatment -0.071 -0.0822 -0.19 1.5 1.49 2.83 -0.071 -0.0673034033309196 -0.13204230882723 1.451 0.511 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M07 compound treatment -0.429 -0.44 -0.99 -0.909 -0.92 -2.16 -0.991 -0.98730340333092 -1.93698705320753 -2.9401 -0.9581 3199170 SMP1_000254 COc1ccc2nccc([C@@H](O)[C@@H]3CC4CCN3C[C@H]4C=C)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M08 compound treatment 0.0 -0.0112 -0.03 -0.364 -0.375 -0.88 -1.29 -1.28630340333092 -2.52359409513113 -1.9803 -0.7408 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M09 compound treatment -0.2 -0.211 -0.48 -0.909 -0.92 -2.16 -1.075 -1.07130340333092 -2.1017863559553 -2.7373 -0.8964 1011756 SMP1_000256 Oc1ccc2nc3ccc(=O)cc3oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M10 compound treatment -0.643 -0.654 -1.47 -0.583 -0.594 -1.4 -0.846 -0.84230340333092 -1.65251206632151 -2.6116 -0.9975 1652119 SMP1_000257 Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M11 compound treatment 0.059 0.0478 0.11 0.0 -0.0106 -0.02 -0.477 -0.47330340333092 -0.928572272108103 -0.4882 -0.5221 2141060 SMP1_000258 CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M12 compound treatment -0.429 -0.44 -0.99 -0.308 -0.319 -0.75 -0.415 -0.41130340333092 -0.806934691508561 -1.4714 -0.9927 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M13 compound treatment -0.308 -0.319 -0.72 0.0 -0.0106 -0.02 -0.841 -0.83730340333092 -1.64270258401509 -1.3781 -0.7684 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M14 compound treatment -0.8 -0.811 -1.83 -1.75 -1.76 -4.14 -2.434 -2.43030340333092 -4.76800364683881 -6.1997 -0.9429 1380 SMP1_000261 NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M15 compound treatment -0.833 -0.844 -1.9 -0.6 -0.611 -1.44 -1.256 -1.25230340333092 -2.45688961544751 -3.3464 -0.9775 2141061 SMP1_000262 Cc1cc2nc3c(=O)[nH]c(=O)nc3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M16 compound treatment -1.923 -1.93 -4.36 -1.143 -1.15 -2.71 -0.184 -0.18030340333092 -0.353736608952202 -4.2881 -0.833 2551 SMP1_000263 COc1cc(NC(C)CCCN)c2ncccc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M17 compound treatment -0.529 -0.54 -1.22 -0.462 -0.473 -1.11 -1.661 -1.65730340333092 -3.2514576822671 -3.2221 -0.8838 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M18 compound treatment -0.267 -0.278 -0.63 -0.615 -0.626 -1.47 -0.065 -0.0613034033309196 -0.120270930059532 -1.2811 -0.7986 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M19 compound treatment -1.357 -1.37 -3.08 -1.364 -1.37 -3.23 -1.661 -1.65730340333092 -3.2514576822671 -5.5247 -0.9997 291 SMP1_000266 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M20 compound treatment -0.692 -0.703 -1.58 -0.4 -0.411 -0.97 -1.047 -1.04330340333092 -2.04685325503938 -2.6545 -0.9607 2141063 SMP1_000267 N[C@@H](CCCNC=NNO)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M21 mock treatment 0.2 0.189 0.43 -0.273 -0.284 -0.67 -0.99 -0.98630340333092 -1.93502515674625 -1.2566 -0.6011 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M22 mock treatment -0.133 -0.144 -0.32 -0.091 -0.102 -0.24 -0.219 -0.21530340333092 -0.422402985097105 -0.5695 -0.975 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M23 mock treatment -0.143 -0.154 -0.35 0.0 -0.0106 -0.02 -0.306 -0.30230340333092 -0.59308797722872 -0.5574 -0.8104 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 M24 mock treatment 0.0 -0.0112 -0.03 0.154 0.143 0.34 0.214 0.21769659666908 0.427098182638408 0.4268 0.7834 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N01 compound treatment -0.933 -0.944 -2.13 -0.923 -0.934 -2.2 -3.363 -3.35930340333092 -6.59060545937067 -6.3018 -0.8673 1523 SMP1_000268 CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N02 compound treatment 0.188 0.177 0.4 1.0 0.989 2.33 -0.079 -0.0753034033309196 -0.147737480517493 1.4887 0.6292 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N03 compound treatment -1.111 -1.12 -2.53 -1.357 -1.37 -3.22 -2.229 -2.22530340333092 -4.36581487227581 -5.8384 -0.9757 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N04 compound treatment -0.25 -0.261 -0.59 0.273 0.262 0.62 0.6 0.60369659666908 1.18439021669362 0.7003 0.4798 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N05 compound treatment -1.0 -1.01 -2.28 -0.545 -0.556 -1.31 -0.562 -0.55830340333092 -1.09533347131715 -2.7029 -0.9495 429 SMP1_000272 NCCc1c[nH]c2ccc(O)cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N06 compound treatment -0.882 -0.893 -2.01 -1.062 -1.07 -2.52 -1.114 -1.11030340333092 -2.17830031794534 -3.8768 -0.9955 2141064 SMP1_000273 COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N07 compound treatment -0.909 -0.92 -2.07 -0.2 -0.211 -0.5 -0.338 -0.33430340333092 -0.655868663989774 -1.8622 -0.8347 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N08 compound treatment -0.25 -0.261 -0.59 -0.2 -0.211 -0.5 -1.08 -1.07630340333092 -2.11159583826172 -1.845 -0.821 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N09 compound treatment 0.0 -0.0112 -0.03 0.077 0.0664 0.16 -0.524 -0.52030340333092 -1.0207814057884 -0.5137 -0.4973 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N10 compound treatment 0.053 0.0418 0.09 0.176 0.165 0.39 -1.787 -1.78330340333092 -3.49865663638875 -1.7408 -0.4943 2141065 SMP1_000277 CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N11 compound treatment -0.75 -0.761 -1.72 -0.6 -0.611 -1.44 -1.286 -1.28230340333092 -2.515746509286 -3.2723 -0.9719 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N12 compound treatment -0.056 -0.0672 -0.15 -0.071 -0.0816 -0.19 0.423 0.42669659666908 0.837134543046542 0.2851 0.3269 3075481 SMP1_000279 CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N13 compound treatment -1.4 -1.41 -3.18 -1.786 -1.8 -4.23 -4.411 -4.40730340333092 -8.64667295079519 -9.2688 -0.9144 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N14 compound treatment 0.0 -0.0112 -0.03 -1.273 -1.28 -3.02 -2.716 -2.71230340333092 -5.3212584489206 -4.8301 -0.7894 324 SMP1_000281 Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N15 compound treatment -1.167 -1.18 -2.66 -1.462 -1.47 -3.46 -2.503 -2.49930340333092 -4.90337450266734 -6.3643 -0.9695 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N16 compound treatment -0.769 -0.78 -1.76 -0.667 -0.678 -1.59 -2.116 -2.11230340333092 -4.14412057215084 -4.3282 -0.9063 1241 SMP1_000283 NC(=N)NS(=O)(=O)c1ccc(N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N17 compound treatment -0.8 -0.811 -1.83 -0.417 -0.428 -1.01 -0.433 -0.42930340333092 -0.842248827811654 -2.1227 -0.9432 799 SMP1_000284 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N18 compound treatment -0.765 -0.776 -1.75 -1.133 -1.14 -2.69 -1.274 -1.27030340333092 -2.49220375175061 -4.0022 -0.985 3199269 SMP1_000285 C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N19 compound treatment 0.091 0.0798 0.18 -0.2 -0.211 -0.5 -0.269 -0.26530340333092 -0.520497808161252 -0.4826 -0.6516 197 SMP1_000286 O[C@@H]1CN2CCC[C@@H](O)[C@@H]2[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N20 compound treatment -0.412 -0.423 -0.95 -0.3 -0.311 -0.73 -1.257 -1.25330340333092 -2.4588515119088 -2.3922 -0.8741 999 SMP1_000287 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N21 mock treatment -0.917 -0.928 -2.09 -1.25 -1.26 -2.97 -2.169 -2.16530340333092 -4.24810108459884 -5.3727 -0.9616 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N22 mock treatment -0.312 -0.323 -0.73 0.067 0.0564 0.13 -2.378 -2.37430340333092 -4.65813744500697 -3.0333 -0.6431 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N23 mock treatment -0.462 -0.473 -1.07 -0.545 -0.556 -1.31 -0.823 -0.81930340333092 -1.607388447712 -2.2984 -0.9864 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 N24 mock treatment -0.167 -0.178 -0.4 -0.154 -0.165 -0.39 0.139 0.14269659666908 0.279955948042188 -0.2938 -0.4707 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O01 compound treatment -1.385 -1.4 -3.15 -0.769 -0.78 -1.83 -1.403 -1.39930340333092 -2.74528839525611 -4.4608 -0.978 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O02 compound treatment -0.667 -0.678 -1.53 -1.083 -1.09 -2.57 -2.095 -2.09130340333092 -4.1029207464639 -4.7367 -0.9327 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O03 compound treatment -1.412 -1.42 -3.21 -1.929 -1.94 -4.56 -4.076 -4.07230340333092 -7.9894376362654 -9.0991 -0.9338 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O04 compound treatment -1.136 -1.15 -2.59 -1.437 -1.45 -3.41 -4.523 -4.51930340333092 -8.86640535445888 -8.578 -0.8714 856 SMP1_000291 Cn1c(=O)n(C)c2nc[nH]c2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O05 compound treatment -0.35 -0.361 -0.81 -1.0 -1.01 -2.38 -3.628 -3.62430340333092 -7.11050802161064 -5.9479 -0.7887 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O06 compound treatment -0.929 -0.94 -2.12 -1.0 -1.01 -2.38 -1.551 -1.54730340333092 -3.03564907152598 -4.3487 -0.9884 3075485 SMP1_000293 O=c1cc[nH]c(=S)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O07 compound treatment -0.263 -0.274 -0.62 -1.0 -1.01 -2.38 -0.857 -0.85330340333092 -1.67409292739562 -2.6959 -0.9069 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O08 compound treatment -1.214 -1.23 -2.76 -1.769 -1.78 -4.19 -2.628 -2.62430340333092 -5.14861156032771 -6.984 -0.9717 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O09 compound treatment -1.187 -1.2 -2.7 -1.538 -1.55 -3.64 -3.227 -3.22330340333092 -6.32378754063619 -7.3136 -0.9398 1813 SMP1_000296 N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O10 compound treatment 0.35 0.339 0.76 0.2 0.189 0.45 -0.259 -0.25530340333092 -0.500878843548422 0.409 0.4025 3075541 SMP1_000297 O=C1CNC2(CCN(CCc3ccccc3)CC2)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O11 compound treatment 0.125 0.114 0.26 0.063 0.0524 0.12 -0.093 -0.0893034033309196 -0.175204030975454 0.1182 0.3535 909 SMP1_000298 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O12 compound treatment 0.3 0.289 0.65 0.286 0.275 0.65 0.36 0.36369659666908 0.713535065985717 1.1619 0.999 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O13 compound treatment -1.667 -1.68 -3.78 -1.231 -1.24 -2.92 -1.568 -1.56430340333092 -3.06900131136779 -5.6421 -0.9934 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O14 compound treatment -0.667 -0.678 -1.53 -0.733 -0.744 -1.75 -1.095 -1.09130340333092 -2.14102428518096 -3.1286 -0.9903 3075542 SMP1_000301 Nc1nc(N)c(nc1Cl)C(=O)NC(=N)NCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O15 compound treatment -1.0 -1.01 -2.28 -1.429 -1.44 -3.39 -3.409 -3.40530340333092 -6.68085269658968 -7.1284 -0.9105 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O16 compound treatment -1.19 -1.2 -2.71 -1.375 -1.39 -3.26 -3.754 -3.75030340333092 -7.35770697573229 -7.6931 -0.9061 3075543 SMP1_000303 C[C@H](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O17 compound treatment -0.045 -0.0562 -0.13 -0.824 -0.835 -1.96 -2.737 -2.73330340333092 -5.36245827460755 -4.3027 -0.7533 1075 SMP1_000304 CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O18 compound treatment -1.467 -1.48 -3.33 -1.231 -1.24 -2.92 -2.312 -2.30830340333092 -4.5286522785623 -6.2246 -0.9825 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O19 compound treatment -0.056 -0.0672 -0.15 -0.077 -0.0876 -0.21 -0.698 -0.69430340333092 -1.36215139005163 -0.9928 -0.7163 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O20 compound treatment -0.933 -0.944 -2.13 -1.75 -1.76 -4.14 -2.175 -2.17130340333092 -4.25987246336653 -6.0794 -0.9633 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O21 mock treatment -2.0 -2.01 -4.53 -1.692 -1.7 -4.01 -3.533 -3.52930340333092 -6.92412785778876 -8.9274 -0.971 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O22 mock treatment -0.471 -0.482 -1.09 -0.786 -0.797 -1.87 -1.722 -1.71830340333092 -3.37113336640536 -3.6557 -0.9123 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O23 mock treatment -0.077 -0.0882 -0.2 -0.143 -0.154 -0.36 -0.338 -0.33430340333092 -0.655868663989774 -0.702 -0.9061 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 O24 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.025 -0.0213034033309196 -0.0417950716082144 -0.053 -0.9683 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P01 compound treatment -1.84 -1.85 -4.17 -1.25 -1.26 -2.97 -0.739 -0.73530340333092 -1.44258914496423 -4.9541 -0.9315 2141069 SMP1_000308 CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc3c2c(O)c(C)c(O)c3C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P02 compound treatment -1.5 -1.51 -3.41 -2.1 -2.11 -4.97 -1.687 -1.68330340333092 -3.30246699026046 -6.7399 -0.9814 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P03 compound treatment -1.632 -1.64 -3.7 -1.647 -1.66 -3.9 -1.426 -1.42230340333092 -2.79041201386561 -6.0008 -0.9904 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P04 compound treatment -2.0 -2.01 -4.53 -1.556 -1.57 -3.69 -3.009 -3.00530340333092 -5.8960941120765 -8.1491 -0.9818 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P05 compound treatment -1.444 -1.46 -3.28 -1.312 -1.32 -3.11 -1.863 -1.85930340333092 -3.64776076744626 -5.7961 -0.9978 1000109 SMP1_000312 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P06 compound treatment -0.611 -0.622 -1.4 -0.118 -0.129 -0.3 -0.621 -0.61730340333092 -1.21108536253285 -1.6835 -0.8967 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P07 compound treatment -0.75 -0.761 -1.72 -1.211 -1.22 -2.87 -1.352 -1.34830340333092 -2.64523167573068 -4.177 -0.9791 3069234 SMP1_000314 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@](O)(C(=O)OC)n4c5ccccc35 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P08 compound treatment 0.318 0.307 0.69 0.05 0.0394 0.09 -0.005 -0.00130340333091962 -0.0025571423825556 0.4514 0.6468 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P09 compound treatment -0.667 -0.678 -1.53 -0.2 -0.211 -0.5 -0.745 -0.74130340333092 -1.45436052373193 -2.0082 -0.9266 1000116 SMP1_000316 CC(=O)CC(c1ccccc1)c2c(O)c3ccccc3oc2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P10 compound treatment -1.28 -1.29 -2.91 -2.222 -2.23 -5.25 -2.238 -2.23430340333092 -4.38347194042736 -7.2434 -0.9743 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P11 compound treatment -0.118 -0.129 -0.29 0.0 -0.0106 -0.02 -0.044 -0.0403034033309196 -0.0790711043725902 -0.2281 -0.7536 2141070 SMP1_000318 C[C@H](CCC=C(C)C)c1ccc(C)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P12 compound treatment 0.111 0.0998 0.23 0.133 0.122 0.29 -0.278 -0.27430340333092 -0.538154876312798 -0.0145 -0.0223 1076 SMP1_000319 Cc1cccc(C)c1NC2=NCCCS2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P13 compound treatment -2.286 -2.3 -5.18 -2.348 -2.36 -5.55 -0.677 -0.67330340333092 -1.32095156436469 -6.9556 -0.9029 3000363 SMP1_000320 COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P14 compound treatment -1.542 -1.55 -3.5 -2.429 -2.44 -5.74 -2.791 -2.78730340333092 -5.46840068351682 -8.4919 -0.9799 3068881 SMP1_000321 CCCOc1ccccc1c2nc(=O)c3[nH]nnc3[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P15 compound treatment -2.7 -2.71 -6.11 -2.375 -2.39 -5.61 -2.784 -2.78030340333092 -5.45466740828784 -9.9176 -0.9988 1002031 SMP1_000322 C[C@H]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P16 compound treatment -3.562 -3.57 -8.05 -1.182 -1.19 -2.81 -3.484 -3.48030340333092 -6.8279949311859 -10.2119 -0.9347 3173242 SMP1_000323 Nc1nc2cc(Cl)ccc2o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P17 compound treatment -1.407 -1.42 -3.2 -1.107 -1.12 -2.63 -2.762 -2.75830340333092 -5.41150568613962 -6.4878 -0.9523 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P18 compound treatment -1.889 -1.9 -4.28 -1.0 -1.01 -2.38 -2.438 -2.43430340333092 -4.77585123268395 -6.6027 -0.9651 3075553 SMP1_000325 O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P19 compound treatment -1.19 -1.2 -2.71 -1.722 -1.73 -4.08 -2.59 -2.58630340333092 -5.07405949479895 -6.8459 -0.9712 1002002 SMP1_000326 O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P20 compound treatment -0.12 -0.131 -0.3 -0.45 -0.461 -1.08 -0.616 -0.61230340333092 -1.20127588022643 -1.4898 -0.9059 2141071 SMP1_000327 Nc1nc(=O)c2nc(cnc2[nH]1)[C@H](O)[C@H](O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P21 mock treatment -1.24 -1.25 -2.82 -0.667 -0.678 -1.59 -1.992 -1.98830340333092 -3.90084541095176 -4.8007 -0.9468 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P22 mock treatment -0.727 -0.738 -1.66 -0.875 -0.886 -2.08 -0.884 -0.88030340333092 -1.72706413185026 -3.1606 -0.9949 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P23 mock treatment -0.889 -0.9 -2.03 -0.875 -0.886 -2.08 -1.382 -1.37830340333092 -2.70408856956916 -3.9355 -0.991 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.1461 P24 mock treatment -0.471 -0.482 -1.09 -0.4 -0.411 -0.97 -0.21 -0.20630340333092 -0.404745916945558 -1.4188 -0.9401 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A01 compound treatment -0.643 -0.654 -1.47 -0.5 -0.511 -1.2 -0.463 -0.45930340333092 -0.901105721650142 -2.0651 -0.9813 1205993 ChemDiv3_000001 Cc1cc(c(O)c(c1)C(C)(C)C)n2nc3ccc(Cl)cc3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A02 compound treatment 0.357 0.346 0.78 0.25 0.239 0.56 0.283 0.28669659666908 0.562469038466931 1.1 0.9873 1044707 ChemDiv3_000002 OC(=O)c1ccccc1C(=O)c2ccc(cc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A03 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.222 -0.21830340333092 -0.428288674480953 -0.3842 -0.8027 1699093 ChemDiv3_000003 Cc1ccc(Nc2ccc3ncnc4-c5ccccc5C(=O)c2c43)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A04 compound treatment -0.625 -0.636 -1.43 -0.571 -0.582 -1.37 -0.227 -0.22330340333092 -0.438098156787368 -1.8707 -0.9216 3117569 ChemDiv3_000004 Clc1c(sc2ccccc12)C(=O)Nc3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A05 compound treatment -0.312 -0.323 -0.73 0.0 -0.0106 -0.02 -0.779 -0.77530340333092 -1.52106500341555 -1.3131 -0.7785 1561677 ChemDiv3_000005 CCOC(=O)c1c(O)nc2c3ccccc3oc2c1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A06 compound treatment -0.067 -0.0782 -0.18 -0.25 -0.261 -0.61 0.095 0.0986965966690804 0.193632503745738 -0.3439 -0.5159 3117570 ChemDiv3_000006 CN(C)C(=O)C[n+]1ccc(/C=N/O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A07 compound treatment -1.0 -1.01 -2.28 -1.273 -1.28 -3.02 -1.29 -1.28630340333092 -2.52359409513113 -4.5163 -0.9931 1166193 ChemDiv3_000007 CCCC1CCC(CC1)c2ccc(cc2)C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A08 compound treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 0.073 0.0766965966690804 0.150470781597514 0.3833 0.6851 3019825 ChemDiv3_000008 C(c1ccccc1)[n+]2ccc(cc2)c3nc4ccccc4s3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A09 compound treatment 0.231 0.22 0.5 -0.417 -0.428 -1.01 -0.508 -0.50430340333092 -0.989391062407874 -0.8659 -0.579 1640201 ChemDiv3_000009 CCCc1ccc(OC(=O)c2ccc(O)cc2Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A10 compound treatment -1.5 -1.51 -3.41 -0.923 -0.934 -2.2 -2.507 -2.50330340333092 -4.91122208851247 -6.0701 -0.9533 1305993 ChemDiv3_000010 Cc1sc(N)nc1C2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A11 compound treatment 0.294 0.283 0.64 0.5 0.489 1.15 0.532 0.53569659666908 1.05098125732638 1.6396 0.9735 3019826 ChemDiv3_000011 CCN1C(=O)/C(=C/C=C\2/Sc3ccccc3N2CC)/SC1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A12 compound treatment 0.467 0.456 1.03 0.462 0.451 1.06 0.491 0.49469659666908 0.970543502413782 1.7667 0.9993 1005107 ChemDiv3_000012 CC(C)(C)C(=O)C[n+]1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A13 compound treatment 0.286 0.275 0.62 -0.25 -0.261 -0.61 0.691 0.69469659666908 1.36292279467037 0.7906 0.4887 1917998 ChemDiv3_000013 CN(C)c1ccc(cc1)c2n(C)c3ccccc3[n+]2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A14 compound treatment 1.0 0.989 2.23 1.154 1.14 2.51 1.069 1.07269659666908 2.03714051981923 3.9094 0.9964 3117571 ChemDiv3_000014 O/N=C/c1cc[n+](C/C=C\c2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A15 compound treatment 0.308 0.297 0.67 0.3 0.289 0.68 0.357 0.36069659666908 0.707649376601868 1.1879 0.9997 1511477 ChemDiv3_000015 Cc1ccc(cc1)S(=O)(=O)c2ccc(cc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A16 compound treatment -0.176 -0.187 -0.42 -0.25 -0.261 -0.61 0.053 0.0566965966690804 0.111232852371855 -0.5333 -0.7087 1463254 ChemDiv3_000016 C(CN1CCOCC1)Oc2ccc3ccccc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A17 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 -0.093 -0.0893034033309196 -0.175204030975454 -0.0221 -0.0919 1289110 ChemDiv3_000017 N#CC(=c1ccc(=C(C#N)c2ccc(cc2)N3CCCC3)cc1)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A18 compound treatment 0.25 0.239 0.54 -0.083 -0.0936 -0.22 0.028 0.0316965966690804 0.0621854408397814 0.2196 0.3754 1594677 ChemDiv3_000018 CC(C)CN(CC(C)C)Cn1c(=O)oc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A19 compound treatment -0.308 -0.319 -0.72 -0.545 -0.556 -1.31 -0.698 -0.69430340333092 -1.36215139005163 -1.9564 -0.9684 1914297 ChemDiv3_000019 COc1ccc(/C=N/n2cnnc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A20 compound treatment -0.067 -0.0782 -0.18 -0.111 -0.122 -0.29 -0.231 -0.22730340333092 -0.4459457426325 -0.5243 -0.9391 1550111 ChemDiv3_000020 CC(C)C1CCC(C)C(C(O)c2ccc(cc2)c3ccccc3)C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A21 compound treatment -0.267 -0.278 -0.63 0.083 0.0724 0.17 -0.255 -0.25130340333092 -0.49303125770329 -0.5483 -0.6722 3019827 ChemDiv3_000021 CN(C)c1ccc(/C=C/C=C/c2cc[n+](C)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A22 compound treatment 0.063 0.0518 0.12 -0.231 -0.242 -0.57 -0.386 -0.38230340333092 -0.750039694131355 -0.6937 -0.7316 1470588 ChemDiv3_000022 Fc1ccccc1C(=O)Oc2cccc(OC(=O)c3ccccc3F)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A23 mock treatment -0.286 -0.297 -0.67 0.083 0.0724 0.17 -0.077 -0.0733034033309196 -0.143813687594927 -0.3714 -0.5261 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 A24 mock treatment -0.2 -0.211 -0.48 0.0 -0.0106 -0.02 0.012 0.0156965966690804 0.0307950974592544 -0.2714 -0.5682 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B01 compound treatment -0.267 -0.278 -0.63 -0.333 -0.344 -0.81 -2.0 -1.99630340333092 -3.91654058264202 -3.0899 -0.7633 3117572 ChemDiv3_000023 COc1ccc(/C=N/c2ccc(OCC(O)CN3C(C)CCCC3C)cc2)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B02 compound treatment -0.214 -0.225 -0.51 0.273 0.262 0.62 -1.949 -1.94530340333092 -3.81648386311659 -2.1401 -0.5488 1476169 ChemDiv3_000024 CC(C)(C)NC(=O)C1(CC2CC3C1)CC(C2)CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B03 compound treatment -0.267 -0.278 -0.63 -0.818 -0.829 -1.95 -1.451 -1.44730340333092 -2.83945942539769 -3.1268 -0.8932 1164812 ChemDiv3_000025 O(c1ccccc1)c2cccc(Oc3ccccc3)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B04 compound treatment 0.167 0.156 0.35 0.091 0.0804 0.19 -0.161 -0.15730340333092 -0.308612990342694 0.1338 0.2653 3019828 ChemDiv3_000026 Brc1ccc(/C=N/C2CCCCC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B05 compound treatment -0.667 -0.678 -1.53 -0.353 -0.364 -0.86 -1.107 -1.10330340333092 -2.16456704271635 -2.6261 -0.9431 2083946 ChemDiv3_000027 O=C(/C=C/c1ccccc1)/C=C/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B06 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.03 0.0336965966690804 0.0661092337623473 0.0093 0.1234 3117574 ChemDiv3_000028 CC1(CC2(C)CC3(C)C1)CC(C/N=C/c4ccc(O)cc4)(C2)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B07 compound treatment -0.364 -0.375 -0.85 0.111 0.1 0.24 -0.214 -0.21030340333092 -0.41259350279069 -0.5901 -0.6082 1666537 ChemDiv3_000029 COC(=O)NCC1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B08 compound treatment 0.071 0.0598 0.13 0.667 0.656 1.54 2.173 2.17669659666908 2.74929825096048 2.5567 0.8101 1021487 ChemDiv3_000030 C1CN(CCN1c2ccccn2)c3ccccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B09 compound treatment -0.833 -0.844 -1.9 -0.917 -0.928 -2.18 -1.604 -1.60030340333092 -3.13962958397398 -4.1711 -0.9767 3019829 ChemDiv3_000031 COc1ccc(/C=N/c2ccc(C)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B10 compound treatment -0.412 -0.423 -0.95 0.167 0.156 0.37 0.01 0.0136965966690804 0.0268713045366885 -0.3227 -0.3156 1699181 ChemDiv3_000032 Cc1c(NC(=O)c2ccccc2)c(=O)n(c3ccccc3)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B11 compound treatment -0.231 -0.242 -0.55 -0.2 -0.211 -0.5 -0.822 -0.81830340333092 -1.60542655125072 -1.5281 -0.865 3019830 ChemDiv3_000033 CC(C)Cc1ccc(cc1)C(C)C(=O)NC(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B12 compound treatment -0.952 -0.963 -2.17 -0.786 -0.797 -1.87 -1.074 -1.07030340333092 -2.09982445949402 -3.5477 -0.9981 3117575 ChemDiv3_000034 COc1ccc(/C=C/2\CC/C(=C\c3ccc(C)cc3)/C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B13 compound treatment 0.917 0.906 2.04 0.615 0.604 1.42 4.459 4.46269659666908 3.36732478773901 3.9439 0.942 1119180 ChemDiv3_000035 CNC(=O)c1ccc(Oc2ccc(cc2)C(=O)NC)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B14 compound treatment 0.077 0.0658 0.15 2.4 2.39 3.39 3.018 3.02169659666908 3.04986235456192 3.803 0.8337 1616129 ChemDiv3_000036 CC(=O)Nc1cccc(Oc2ccc3C(=O)N(C(=O)c3c2)c4ccc(Oc5ccc(C)c(C)c5)cc4)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B15 compound treatment 0.231 0.22 0.5 -0.1 -0.111 -0.26 -0.117 -0.11330340333092 -0.222289546046245 0.0075 0.0125 1336672 ChemDiv3_000037 O=C(Nc1cc(=O)c2ccccc2o1)OCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B16 compound treatment 0.462 0.451 1.02 1.667 1.66 2.96 0.726 0.72969659666908 1.43158917081527 3.1219 0.9072 3117576 ChemDiv3_000038 CC[n+]1ccc(C)c2cc(ccc12)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B17 compound treatment 0.357 0.346 0.78 0.167 0.156 0.37 0.325 0.32869659666908 0.644868689840814 1.0348 0.9613 3019831 ChemDiv3_000039 NNC(=S)NC1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B18 compound treatment 0.231 0.22 0.5 0.615 0.604 1.42 2.638 2.64169659666908 2.93008241644317 2.7987 0.8495 1270265 ChemDiv3_000040 Clc1ccc(cc1)S(=O)(=O)n2cnc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B19 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.218 0.22169659666908 0.43494576848354 0.2222 0.5092 3117577 ChemDiv3_000041 Cc1cc(nc2ccc3ccccc3c12)c4ccc5ccccc5n4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B20 compound treatment 0.182 0.171 0.39 0.333 0.322 0.76 0.182 0.18569659666908 0.364317495877354 0.8706 0.9408 1591919 ChemDiv3_000042 CNc1ccc(cc1)S(=O)(=O)c2ccc(NC)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B21 compound treatment -0.182 -0.193 -0.44 -0.333 -0.344 -0.81 -0.884 -0.88030340333092 -1.72706413185026 -1.7152 -0.8769 3117578 ChemDiv3_000043 O=C(C1=C(C(=O)c2ccccc2C1=O)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B22 compound treatment -0.104 -0.115 -0.26 0.0 -0.0106 -0.02 -1.585 -1.58130340333092 -3.1023535512096 -1.9554 -0.6281 1583295 ChemDiv3_000044 Brc1ccc(OC(=O)c2cccnc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B23 mock treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 0.207 0.21069659666908 0.413364907409428 0.464 0.9327 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 B24 mock treatment 0.19 0.179 0.4 0.118 0.107 0.25 0.14 0.14369659666908 0.281917844503471 0.5414 0.979 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C01 compound treatment -1.0 -1.01 -2.28 -0.2 -0.211 -0.5 -0.673 -0.66930340333092 -1.31310397851956 -2.36 -0.8817 3019835 ChemDiv3_000045 Cc1ccn(CN2CCN(Cn3ccc(C)n3)C2=S)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C02 compound treatment -0.8 -0.811 -1.83 -0.385 -0.396 -0.93 -0.738 -0.73430340333092 -1.44062724850295 -2.4247 -0.9672 1183514 ChemDiv3_000046 CC(=O)Oc1ccc(C(=O)c2ccccc2)c(OC(=O)C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C03 compound treatment -0.812 -0.823 -1.86 -0.923 -0.934 -2.2 -2.617 -2.61330340333092 -5.12703069925359 -5.2993 -0.9015 1699403 ChemDiv3_000047 O=C(NC1(CCC(=O)O1)C(=O)OCc2ccccc2)OCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C04 compound treatment -0.2 -0.211 -0.48 -0.231 -0.242 -0.57 -0.823 -0.81930340333092 -1.607388447712 -1.531 -0.8649 3019836 ChemDiv3_000048 COc1ccc(NC(=S)C)cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C05 compound treatment -0.154 -0.165 -0.37 -0.123 -0.134 -0.31 -2.825 -2.82130340333092 -5.53510516320044 -3.5921 -0.6465 3019837 ChemDiv3_000049 Clc1ccc(OC(=O)c2ccc(Br)cc2)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C06 compound treatment -0.5 -0.511 -1.15 -0.571 -0.582 -1.37 -1.127 -1.12330340333092 -2.20380497194201 -2.7275 -0.9609 3117579 ChemDiv3_000050 CC(C)N(C(C)C)C(=O)C[n+]1ccc(/C=N/O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C07 compound treatment -0.444 -0.455 -1.03 -1.062 -1.07 -2.52 -1.431 -1.42730340333092 -2.80022149617203 -3.6658 -0.9384 1112119 ChemDiv3_000051 CC(=O)Oc1ccc(cc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C08 compound treatment -0.474 -0.485 -1.09 -1.333 -1.34 -3.16 -2.017 -2.01330340333092 -3.94989282248383 -4.7367 -0.9152 1921020 ChemDiv3_000052 CC[n+]1cccc(c1)c2nc3ccccc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C09 compound treatment -1.467 -1.48 -3.33 -1.0 -1.01 -2.38 -2.949 -2.94530340333092 -5.77838032439953 -6.6324 -0.9366 1233273 ChemDiv3_000053 CCN1CCN(CC1)c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C10 compound treatment 0.176 0.165 0.37 0.133 0.122 0.29 -0.055 -0.0513034033309196 -0.100651965446703 0.3227 0.6712 3019838 ChemDiv3_000054 NC(=O)N1CCc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C11 compound treatment -0.533 -0.544 -1.23 -0.538 -0.549 -1.29 -1.023 -1.01930340333092 -1.99976773996859 -2.6078 -0.974 1021994 ChemDiv3_000055 Oc1ccc(cc1)C2(CCCCC2)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C12 compound treatment 0.389 0.378 0.85 0.6 0.589 1.39 0.927 0.93069659666908 1.82593035953314 2.3464 0.9594 3019839 ChemDiv3_000056 CC(C)(C)OC(=O)C[n+]1cccc(c1)C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C13 compound treatment 0.765 0.754 1.7 0.267 0.256 0.6 0.194 0.19769659666908 0.387860253412749 1.5532 0.8422 3117584 ChemDiv3_000057 O=C1CN(C(=O)N1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C14 compound treatment 0.05 0.0388 0.09 0.231 0.22 0.52 0.598 0.60169659666908 1.18046642377106 1.0314 0.7981 3019840 ChemDiv3_000058 O/N=C/c1cc[n+](CC(=O)N2CCCCC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C15 compound treatment 0.231 0.22 0.5 0.545 0.534 1.26 0.0 0.00369659666908038 0.0072523399238591 1.0161 0.7519 1320550 ChemDiv3_000059 COC(=O)CCS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)CCC(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C16 compound treatment -0.267 -0.278 -0.63 -0.333 -0.344 -0.81 -0.68 -0.67630340333092 -1.32683725374854 -1.5947 -0.9518 1778026 ChemDiv3_000060 OCc1c(CO)[n+]([O-])c2ccccc2[n+]1[O-] 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C17 compound treatment 0.0 -0.0112 -0.03 -0.115 -0.126 -0.3 -0.457 -0.45330340333092 -0.889334342882444 -0.6986 -0.7452 3019841 ChemDiv3_000061 Cc1ccc(cc1)C(=O)C2C(=O)c3ccccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C18 compound treatment 0.533 0.522 1.18 0.615 0.604 1.42 0.454 0.45769659666908 0.897953333346314 2.0184 0.9835 1353751 ChemDiv3_000062 Clc1cccc(NCn2c(=O)oc3ccccc23)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C19 compound treatment 0.0 -0.0112 -0.03 -0.214 -0.225 -0.53 -0.288 -0.28430340333092 -0.557773840925627 -0.6416 -0.8347 1912422 ChemDiv3_000063 CCc1ccc(/N=C/c2c[nH]c3ccccc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C20 compound treatment 2.526 2.51 3.3 3.154 3.14 3.69 3.036 3.03969659666908 3.05503911281961 5.798 0.997 1318161 ChemDiv3_000064 C(N1CCOCCN(Cc2ccccc2)CCOCC1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C21 compound treatment -0.933 -0.944 -2.13 -0.692 -0.703 -1.65 -1.304 -1.30030340333092 -2.55106064558909 -3.6558 -0.9852 1038768 ChemDiv3_000065 CCN(CC)c1ccc2c(C)cc(=O)oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C22 compound treatment -0.947 -0.958 -2.16 -1.0 -1.01 -2.38 -3.236 -3.23230340333092 -6.34144460878773 -6.2808 -0.8836 3019842 ChemDiv3_000066 O=C(Oc1ccc(cc1)c2ccccc2)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C23 mock treatment 0.133 0.122 0.27 0.077 0.0664 0.16 0.1 0.10369659666908 0.203441986052153 0.3662 0.9745 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 C24 mock treatment -0.875 -0.886 -2.0 -0.4 -0.411 -0.97 -0.755 -0.75130340333092 -1.47397948834476 -2.5619 -0.9618 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D01 compound treatment -0.062 -0.0732 -0.16 0.115 0.104 0.25 -0.298 -0.29430340333092 -0.577392805538457 -0.2868 -0.442 3117585 ChemDiv3_000067 C(Sc1nnnn1c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D02 compound treatment -0.957 -0.968 -2.18 -1.6 -1.61 -3.79 -2.47 -2.46630340333092 -4.838631919445 -6.241 -0.957 3117586 ChemDiv3_000068 CC(C)(C)C(/C=C/c1ccc(Cl)cc1Cl)n2nnnc2C(C)(C)N3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D03 compound treatment -0.95 -0.961 -2.17 -0.588 -0.599 -1.41 -1.18 -1.17630340333092 -2.30778548439001 -3.3962 -0.9803 1053376 ChemDiv3_000069 OC(=O)C1C(C(C1c2ccccc2)C(=O)O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D04 compound treatment -2.412 -2.42 -5.46 -0.818 -0.829 -1.95 -2.635 -2.63130340333092 -5.16234483555669 -7.2593 -0.935 3117587 ChemDiv3_000070 O=C(/C=C/N1C(=O)c2ccccc2C1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D05 compound treatment -1.375 -1.39 -3.12 -1.0 -1.01 -2.38 -2.661 -2.65730340333092 -5.21335414355004 -6.1864 -0.9479 3019843 ChemDiv3_000071 c1cncc(c1)c2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D06 compound treatment -0.5 -0.511 -1.15 0.444 0.433 1.02 -0.528 -0.52430340333092 -1.02862899163353 -0.6704 -0.3622 1343691 ChemDiv3_000072 CCN(C)CC1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D07 compound treatment -0.909 -0.92 -2.07 -1.8 -1.81 -4.26 -1.76 -1.75630340333092 -3.44568543193411 -5.646 -0.9638 1187732 ChemDiv3_000073 COC(=O)NC1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D08 compound treatment -1.742 -1.75 -3.95 -1.074 -1.08 -2.55 -1.455 -1.45130340333092 -2.84730701124282 -5.3985 -0.9818 1355186 ChemDiv3_000074 Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D09 compound treatment 0.895 0.884 1.99 1.19 1.18 2.54 1.541 1.54469659666908 2.41037617954667 4.0103 0.9949 1016949 ChemDiv3_000075 NC(=N)NC(=N)NCc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D10 compound treatment -0.684 -0.695 -1.57 -0.8 -0.811 -1.91 -0.665 -0.66130340333092 -1.2974088068293 -2.7547 -0.9879 1392304 ChemDiv3_000076 Clc1ccc(cc1)c2nnc(o2)C3CCC(CC3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D11 compound treatment 1.333 1.32 2.57 1.25 1.24 2.6 2.339 2.34269659666908 2.81898783498842 4.6157 0.9992 1388409 ChemDiv3_000077 S=c1sc2ccccc2n1CN3CCN(Cc4ccccc4)CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D12 compound treatment -1.312 -1.32 -2.98 -1.143 -1.15 -2.71 -0.633 -0.62930340333092 -1.23462812006824 -4.0016 -0.9489 3117588 ChemDiv3_000078 COc1ccc(/C=C/2\CC/C(=C\c3ccc(Cl)cc3)/C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D13 compound treatment -0.139 -0.15 -0.34 -0.1 -0.111 -0.26 -0.159 -0.15530340333092 -0.304689197420128 -0.5215 -0.9944 1025986 ChemDiv3_000079 Cc1ccccc1NC(=O)c2cc3ccccc3cc2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D14 compound treatment 0.111 0.0998 0.23 -0.353 -0.364 -0.86 -0.566 -0.56230340333092 -1.10318105716228 -1.0008 -0.7078 1513086 ChemDiv3_000080 O=C(COc1ccc2ccccc2c1)NS(=O)(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D15 compound treatment 0.375 0.364 0.82 0.5 0.489 1.15 0.25 0.25369659666908 0.497726455244594 1.4256 0.9513 1550944 ChemDiv3_000081 O=C(N1CC(CC1=O)c2ccccc2)c3cccnc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D16 compound treatment 0.125 0.114 0.26 0.0 -0.0106 -0.02 0.173 0.17669659666908 0.346660427725808 0.3339 0.7729 1432699 ChemDiv3_000082 CCOC(=O)c1cccc(n1)C(=O)Nc2nc3ccc(OC)cc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D17 compound treatment -0.053 -0.0642 -0.14 0.118 0.107 0.25 -0.235 -0.23130340333092 -0.453793328477632 -0.1996 -0.3702 1601789 ChemDiv3_000083 Cc1ccc(NC(=O)CC2(CC3CC4CC(C3)C2)C4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D18 compound treatment -1.375 -1.39 -3.12 -1.067 -1.08 -2.53 -1.082 -1.07830340333092 -2.11551963118428 -4.4889 -0.9875 3019844 ChemDiv3_000084 CC(C)OC(=O)n1c(=S)oc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D19 compound treatment 0.05 0.0388 0.09 -0.143 -0.154 -0.36 0.253 0.25669659666908 0.503612144628443 0.1327 0.212 1581559 ChemDiv3_000085 O=C(Oc1ccc(OC(=O)c2ccccc2)cc1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D20 compound treatment -0.25 -0.261 -0.59 -0.125 -0.136 -0.32 -0.33 -0.32630340333092 -0.640173492299511 -0.8936 -0.9647 3117589 ChemDiv3_000086 O=S(=O)(/C=C/c1ccccc1)N2C=Cc3ccccc3C2c4c[nH]c5ccccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D21 compound treatment 0.211 0.2 0.45 -0.19 -0.201 -0.47 -0.486 -0.48230340333092 -0.946229340259649 -0.5587 -0.4861 1529969 ChemDiv3_000087 Nc1nnc(s1)C(=O)c2ccccc2N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D22 compound treatment -2.1 -2.11 -4.76 -2.687 -2.7 -6.35 -2.453 -2.44930340333092 -4.80527967960319 -9.1856 -0.9905 1119404 ChemDiv3_000088 CCCC1CCC(CC1)c2ccc(OC(=O)c3cccnc3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D23 mock treatment -1.118 -1.13 -2.55 -1.375 -1.39 -3.26 -1.341 -1.33730340333092 -2.62365081465656 -4.8661 -0.9936 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 D24 mock treatment 0.0 -0.0112 -0.03 0.214 0.203 0.48 0.325 0.32869659666908 0.644868689840814 0.6341 0.7892 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E01 compound treatment 0.231 0.22 0.5 0.182 0.171 0.4 0.518 0.52169659666908 1.02351470686842 1.1098 0.9198 3019845 ChemDiv3_000089 C1OC(OCC2OC(OC12)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E02 compound treatment -1.65 -1.66 -3.74 -2.8 -2.81 -6.61 -2.758 -2.75430340333092 -5.40365810029449 -9.099 -0.9759 1616713 ChemDiv3_000090 CCCOc1ccc(N)cc1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E03 compound treatment 0.333 0.322 0.73 0.1 0.0894 0.21 -0.516 -0.51230340333092 -1.00508623409814 -0.04 -0.0318 3117590 ChemDiv3_000091 COc1ccc(cc1OC)C(=O)CN2Cc3ccccc3C2=N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E04 compound treatment -0.312 -0.323 -0.73 -0.176 -0.187 -0.44 -0.409 -0.40530340333092 -0.795163312740863 -1.1331 -0.9732 3019846 ChemDiv3_000092 COc1ccc(NC(=O)C)cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E05 compound treatment -0.091 -0.102 -0.23 0.214 0.203 0.48 -0.098 -0.0943034033309196 -0.185013513281869 0.0365 0.0649 3019847 ChemDiv3_000093 Nc1nc(cc[n+]1[O-])c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E06 compound treatment 0.357 0.346 0.78 1.0 0.989 2.33 0.928 0.93169659666908 1.82789225599443 2.8492 0.931 3117591 ChemDiv3_000094 O/N=C/c1cc[n+](CC(=O)NC2CCCCC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E07 compound treatment -1.077 -1.09 -2.45 -1.0 -1.01 -2.38 -1.394 -1.39030340333092 -2.72763132710456 -4.3635 -0.9982 1701731 ChemDiv3_000095 CCc1ccc(cc1)C(=O)Oc2ccc(C#N)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E08 compound treatment -0.231 -0.242 -0.55 -0.1 -0.111 -0.26 -0.618 -0.61430340333092 -1.205199673149 -1.1612 -0.8612 1069596 ChemDiv3_000096 COC(=O)N1C(C=Cc2ccccc12)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E09 compound treatment 0.533 0.522 1.18 -0.273 -0.284 -0.67 -0.286 -0.28230340333092 -0.553850048003061 -0.0258 -0.0177 3019848 ChemDiv3_000097 N/N=C/c1ccc(cc1)S(=O)(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E10 compound treatment 0.235 0.224 0.5 0.0 -0.0106 -0.02 0.184 0.18769659666908 0.36824128879992 0.4895 0.7831 3117592 ChemDiv3_000098 CN1CCN(CC1)C(=O)/C=C(/C)\C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E11 compound treatment -0.583 -0.594 -1.34 -0.545 -0.556 -1.31 -1.514 -1.51030340333092 -2.96305890245851 -3.2386 -0.9241 1026004 ChemDiv3_000099 COc1ccc2ccccc2c1c3c(OC)ccc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E12 compound treatment 0.063 0.0518 0.12 0.077 0.0664 0.16 -0.002 0.00169659666908038 0.00332854700129322 0.1596 0.8178 3019849 ChemDiv3_000100 CC(C)(C)C(=O)C[n+]1cccc(c1)C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E13 compound treatment 0.167 0.156 0.35 0.455 0.444 1.05 0.617 0.62069659666908 1.21774245653543 1.5095 0.9187 1049039 ChemDiv3_000101 CC(=O)N(Nc1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E14 compound treatment 0.222 0.211 0.48 -0.267 -0.278 -0.65 -0.344 -0.34030340333092 -0.667640042757472 -0.4881 -0.4658 3117593 ChemDiv3_000102 O/N=C/c1ccc[n+](CC(=O)NC2(CC3CC4CC(C3)C2)C4)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E15 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 0.105 0.10869659666908 0.213251468358568 0.2946 0.7614 3019850 ChemDiv3_000103 CSc1ccc(cc1)c2ccc(SC)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E16 compound treatment 0.154 0.143 0.32 0.429 0.418 0.98 0.359 0.36269659666908 0.711573169524434 1.165 0.9272 3019851 ChemDiv3_000104 Nc1ccc(cc1)S(=O)(=O)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E17 compound treatment 0.0 -0.0112 -0.03 0.133 0.122 0.29 0.592 0.59569659666908 1.16869504500336 0.8265 0.6865 1913805 ChemDiv3_000105 CC(C)(C)OC(=O)Nc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E18 compound treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 -0.069 -0.0653034033309196 -0.128118515904664 -0.1953 -0.8618 1334112 ChemDiv3_000106 Cc1ccc(NCn2c(=O)oc3ccccc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E19 compound treatment -0.385 -0.396 -0.89 -0.455 -0.466 -1.1 -0.575 -0.57130340333092 -1.12083812531383 -1.795 -0.9952 1464160 ChemDiv3_000107 OCCNC(=O)c1cc2ccccc2oc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E20 compound treatment 0.077 0.0658 0.15 0.4 0.389 0.92 1.271 1.27469659666908 2.21422786650259 1.893 0.7885 1484925 ChemDiv3_000108 CC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E21 compound treatment -0.25 -0.261 -0.59 -0.091 -0.102 -0.24 -0.035 -0.0313034033309196 -0.0614140362210438 -0.5133 -0.8042 3117594 ChemDiv3_000109 [O-][S+]1NN([S+]([O-])NN1c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E22 compound treatment -1.263 -1.27 -2.87 -0.833 -0.844 -1.98 -0.906 -0.90230340333092 -1.77022585399848 -3.826 -0.9775 1033254 ChemDiv3_000110 COc1cc(NCCCC(C)N)c2ncccc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E23 mock treatment 0.385 0.374 0.84 0.182 0.171 0.4 0.382 0.38569659666908 0.756696788133942 1.1562 0.9617 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 E24 mock treatment -0.333 -0.344 -0.78 -0.308 -0.319 -0.75 -0.456 -0.45230340333092 -0.887372446421161 -1.3929 -0.9972 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F01 compound treatment 2.923 2.91 3.45 1.364 1.35 2.71 4.485 4.48869659666908 3.3717006092265 5.5073 0.9946 1915982 ChemDiv3_000111 O=C1NC(=O)/C(=C/c2ccccc2)/C(=O)N1Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F02 compound treatment 0.0 -0.0112 -0.03 0.8 0.789 1.86 0.249 0.25269659666908 0.495764558783311 1.3439 0.6991 1272580 ChemDiv3_000112 CC(=C)CN1c2ccccc2Sc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F03 compound treatment -0.25 -0.261 -0.59 -0.444 -0.455 -1.07 -0.803 -0.79930340333092 -1.56815051848634 -1.8627 -0.9373 1220799 ChemDiv3_000113 Cc1ccc(Nc2ccc3noc4-c5ccccc5C(=O)c2c43)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F04 compound treatment 0.333 0.322 0.73 0.1 0.0894 0.21 0.44 0.44369659666908 0.870486782888352 1.0428 0.9049 1191611 ChemDiv3_000114 O=c1oc2ccccc2c(Nc3ccccc3)c1CN4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F05 compound treatment 0.5 0.489 1.1 -0.619 -0.63 -1.48 -1.126 -1.12230340333092 -2.20184307548073 -1.4902 -0.5186 1052238 ChemDiv3_000115 COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F06 compound treatment 0.083 0.0718 0.16 0.333 0.322 0.76 1.063 1.06669659666908 2.0313946664461 1.7042 0.7838 1363766 ChemDiv3_000116 Cc1cccc(c1)N(CC(=O)O)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F07 compound treatment 0.455 0.444 1.0 0.222 0.211 0.5 0.123 0.12669659666908 0.248565604661661 1.0082 0.8809 1561715 ChemDiv3_000117 O=C(Nc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4)c5cccs5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F08 compound treatment -0.4 -0.411 -0.93 -0.444 -0.455 -1.07 -1.19 -1.18630340333092 -2.32740444900284 -2.4962 -0.9164 1160251 ChemDiv3_000118 CCCC1CCC(CC1)c2ccc(OC(=O)c3ccco3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F09 compound treatment 0.154 0.143 0.32 -0.077 -0.0876 -0.21 -0.092 -0.0883034033309196 -0.173242134514171 -0.0331 -0.0789 1185575 ChemDiv3_000119 Cc1cc(F)ccc1S(=O)(=O)NCC2CC3CCC2C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F10 compound treatment -0.163 -0.174 -0.39 0.083 0.0724 0.17 -0.72 -0.71630340333092 -1.40531311219986 -0.9397 -0.6396 1298807 ChemDiv3_000120 OCC(O)C1OC(Nc2ccc(Cl)cc2)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F11 compound treatment -1.143 -1.15 -2.6 -1.0 -1.01 -2.38 -2.072 -2.06830340333092 -4.05779712785439 -5.2174 -0.9708 1454827 ChemDiv3_000121 CC(C)(c1ccccc1)c2cc(CN3CCOCC3)c(O)c(CN4CCOCC4)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F12 compound treatment -0.957 -0.968 -2.18 -0.722 -0.733 -1.72 -0.295 -0.29130340333092 -0.571507116154608 -2.5849 -0.9105 1403981 ChemDiv3_000122 COc1ccc2oc(=O)c(cc2c1)c3cnc(C)s3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F13 compound treatment 1.25 1.24 2.49 1.3 1.29 2.65 2.79 2.79369659666908 2.98054599338589 4.6929 0.9972 3117595 ChemDiv3_000123 O/N=C(\C(=O)c1ccccc1Cl)/n2cncn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F14 compound treatment -0.091 -0.102 -0.23 -0.8 -0.811 -1.91 -0.289 -0.28530340333092 -0.55973573738691 -1.5571 -0.7783 3117598 ChemDiv3_000124 CC1(C)COP(=S)(OC1)C(Nc2ccc(Cl)cc2)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F15 compound treatment -1.312 -1.32 -2.98 0.3 0.289 0.68 -0.032 -0.0283034033309196 -0.055528346837195 -1.3609 -0.4448 1605115 ChemDiv3_000125 Oc1ccccc1c2nsnc2C(=O)N3CCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F16 compound treatment 0.091 0.0798 0.18 0.222 0.211 0.5 0.416 0.41969659666908 0.823401267817562 0.8664 0.8853 1419832 ChemDiv3_000126 O=C(Oc1ccc(cc1)S(=O)(=O)c2ccc(OC(=O)c3cccs3)cc2)c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F17 compound treatment 0.071 0.0598 0.13 0.176 0.165 0.39 -0.143 -0.13930340333092 -0.273298854039601 0.1447 0.2928 1721700 ChemDiv3_000127 COc1cccc(c1)C2(CCCC2)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F18 compound treatment -0.417 -0.428 -0.97 0.083 0.0724 0.17 0.753 0.75669659666908 1.48456037526991 0.3983 0.2239 1321397 ChemDiv3_000128 Nc1ncn(CC(O)CO)c2nc(Br)nc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F19 compound treatment 0.182 0.171 0.39 0.556 0.545 1.28 0.492 0.49569659666908 0.972505398875065 1.5246 0.921 3019915 ChemDiv3_000129 COc1ccc(cc1)C(=O)C[n+]2ccc3n(C)nnc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F20 compound treatment -0.3 -0.311 -0.7 -0.444 -0.455 -1.07 -0.507 -0.50330340333092 -0.987429165946591 -1.5925 -0.9856 1406847 ChemDiv3_000130 CCCC1CCC(CC1)c2ccc(OC(=O)c3cccs3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F21 compound treatment 0.455 0.444 1.0 0.214 0.203 0.48 2.262 2.26569659666908 2.78745091491629 2.4632 0.8211 1504493 ChemDiv3_000131 CC(=O)N1C(NC(=S)N)C(=O)c2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F22 compound treatment 0.167 0.156 0.35 -0.083 -0.0936 -0.22 -1.377 -1.37330340333092 -2.69427908726275 -1.4799 -0.5429 1667131 ChemDiv3_000132 CCOc1ccc(OC(=O)c2cccnc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F23 mock treatment -0.231 -0.242 -0.55 -0.2 -0.211 -0.5 -0.117 -0.11330340333092 -0.222289546046245 -0.7295 -0.9475 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 F24 mock treatment -1.043 -1.05 -2.38 -1.0 -1.01 -2.38 -1.771 -1.76730340333092 -3.46726629300823 -4.7463 -0.9829 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G01 compound treatment -0.706 -0.717 -1.62 0.643 0.632 1.49 0.988 0.99169659666908 1.9456060436714 1.0489 0.3574 1210291 ChemDiv3_000133 CN(C)CCOC(=O)c1ccc2[nH]c3CCSCc3c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G02 compound treatment -0.038 -0.0492 -0.11 -0.154 -0.165 -0.39 -0.386 -0.38230340333092 -0.750039694131355 -0.7206 -0.8464 1432983 ChemDiv3_000134 O=C(CC1(CC2CC3CC(C2)C1)C3)N4CCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G03 compound treatment 0.75 0.739 1.67 1.4 1.39 2.75 2.584 2.58769659666908 2.91124203696489 4.2273 0.9753 3019916 ChemDiv3_000135 CC(Cc1ccccc1)[n+]2cc(N)on2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G04 compound treatment -0.941 -0.952 -2.15 -1.231 -1.24 -2.92 -2.529 -2.52530340333092 -4.95438381066069 -5.7859 -0.9425 1091968 ChemDiv3_000136 Nc1ccc(Br)cc1C(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G05 compound treatment -0.167 -0.178 -0.4 -0.462 -0.473 -1.11 -1.284 -1.28030340333092 -2.51182271636344 -2.3239 -0.8371 1446265 ChemDiv3_000137 CC(=O)Oc1ccc2ccc3ccc(OC(=O)C)c4ccc1c2c34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G06 compound treatment -0.25 -0.261 -0.59 1.545 1.53 2.87 2.899 2.90269659666908 3.0145786434864 3.0557 0.7273 3019918 ChemDiv3_000138 O/N=C/c1ccc[n+](CC(=O)NCc2ccccc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G07 compound treatment -0.385 -0.396 -0.89 -0.75 -0.761 -1.79 -0.847 -0.84330340333092 -1.65447396278279 -2.5038 -0.9647 3117599 ChemDiv3_000139 CC1CCC/C(=C/c2ccc(Cl)cc2)/C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G08 compound treatment -1.095 -1.11 -2.49 -1.462 -1.47 -3.46 -0.773 -0.76930340333092 -1.50929362464785 -4.311 -0.9522 1662647 ChemDiv3_000140 CCOC(=O)NC(=S)Nc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G09 compound treatment -1.0 -1.01 -2.28 -0.533 -0.544 -1.28 -2.942 -2.93830340333092 -5.76464704917055 -5.3824 -0.8504 1320817 ChemDiv3_000141 CCN(CC)C(=O)N1CCN(CCC#N)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G10 compound treatment -0.381 -0.392 -0.88 -0.471 -0.482 -1.13 -1.484 -1.48030340333092 -2.90420200862002 -2.8412 -0.8768 1913999 ChemDiv3_000142 CC(Cc1c[nH]c2ccccc12)NC(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G11 compound treatment -1.08 -1.09 -2.46 -0.9 -0.911 -2.14 -2.295 -2.29130340333092 -4.49530003872049 -5.2521 -0.9457 3117600 ChemDiv3_000143 S=c1nc(oc2CCCCc21)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G12 compound treatment -0.158 -0.169 -0.38 -0.556 -0.567 -1.33 0.013 0.0166965966690804 0.0327569939205373 -0.9708 -0.7 3019921 ChemDiv3_000144 CC(C)(C)C(=O)C[n+]1ccc(cc1)C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G13 compound treatment 1.0 0.989 2.23 0.737 0.726 1.71 -0.03 -0.0263034033309196 -0.0516045539146291 2.2437 0.7987 1032623 ChemDiv3_000145 O=C(N(Nc1ccccc1)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G14 compound treatment 0.083 0.0718 0.16 -0.429 -0.44 -1.03 0.466 0.46969659666908 0.921496090881709 0.0285 0.0204 3117601 ChemDiv3_000146 OC(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G15 compound treatment 0.25 0.239 0.54 0.364 0.353 0.83 0.186 0.18969659666908 0.372165081722486 1.0057 0.9505 3117602 ChemDiv3_000147 CSc1ccc(Sc2ccc(SC)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G16 compound treatment -0.2 -0.211 -0.48 -0.462 -0.473 -1.11 -1.192 -1.18830340333092 -2.3313282419254 -2.2627 -0.8615 1075919 ChemDiv3_000148 Clc1ccc(OCC(=O)NCCc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G17 compound treatment -0.421 -0.432 -0.97 -0.267 -0.278 -0.65 -1.469 -1.46530340333092 -2.87477356170078 -2.5992 -0.8372 1146554 ChemDiv3_000149 OCC1(C(=O)c2ccccc2C1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G18 compound treatment -0.065 -0.0762 -0.17 -1.0 -1.01 -2.38 -1.002 -0.99830340333092 -1.95856791428165 -2.6025 -0.8436 1723737 ChemDiv3_000150 NC(=S)c1cc2ccccc2oc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G19 compound treatment -0.133 -0.144 -0.32 -0.071 -0.0816 -0.19 -0.154 -0.15030340333092 -0.294879715113714 -0.4687 -0.9785 1601550 ChemDiv3_000151 COc1ccc(C2C(=O)c3ccccc3C2=O)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G20 compound treatment -0.158 -0.169 -0.38 -0.154 -0.165 -0.39 0.241 0.24469659666908 0.480069387093047 -0.1665 -0.2297 1302822 ChemDiv3_000152 Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G21 compound treatment -0.25 -0.261 -0.59 0.0 -0.0106 -0.02 0.071 0.0746965966690804 0.146546988674948 -0.2696 -0.4441 3019795 ChemDiv3_000153 S=C1NN=C(C(N1)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G22 compound treatment -0.35 -0.361 -0.81 -0.5 -0.511 -1.2 -1.299 -1.29530340333092 -2.54125116328268 -2.6307 -0.899 1416806 ChemDiv3_000154 Nc1ccc(cc1)C(=O)Nc2ccc(cc2N)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G23 mock treatment 0.04 0.0288 0.06 -0.05 -0.0606 -0.14 -0.448 -0.44430340333092 -0.871677274730898 -0.548 -0.6188 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 G24 mock treatment 0.053 0.0418 0.09 0.176 0.165 0.39 -0.136 -0.13230340333092 -0.259565578810621 0.1292 0.2709 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H01 compound treatment 0.207 0.196 0.44 0.029 0.0184 0.04 0.148 0.15169659666908 0.297613016193734 0.4517 0.8457 1123126 ChemDiv3_000155 C(CN1CCOCC1)Sc2nc3ccccc3[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H02 compound treatment -0.4 -0.411 -0.93 -0.667 -0.678 -1.59 -0.874 -0.87030340333092 -1.70744516723743 -2.4412 -0.9714 3019817 ChemDiv3_000156 CCOC(=O)c1c(C)c(C)sc1/N=C/c2ccc(cc2)N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H03 compound treatment -0.071 -0.0822 -0.19 -0.077 -0.0876 -0.21 -0.386 -0.38230340333092 -0.750039694131355 -0.6589 -0.8241 3117603 ChemDiv3_000157 CCOC(=O)c1c(C)c(C)sc1/N=C/c2ccccc2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H04 compound treatment 0.786 0.775 1.75 1.0 0.989 2.33 1.224 1.22769659666908 2.17566131275022 3.6083 0.9931 3019818 ChemDiv3_000158 COc1ccc(cc1)N(C(=O)/C=C/c2ccc(OC)c(OC)c2)C3=CC4CCC(C3)N4C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H05 compound treatment -0.125 -0.136 -0.31 0.2 0.189 0.45 1.723 1.72669659666908 2.52249888518671 1.5364 0.5955 1020750 ChemDiv3_000159 NC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H06 compound treatment -0.158 -0.169 -0.38 0.176 0.165 0.39 -0.352 -0.34830340333092 -0.683335214447735 -0.39 -0.4463 1221336 ChemDiv3_000160 Cc1ccc(OC(=O)c2ccccc2)c(c1)n3nc4ccccc4n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H07 compound treatment -1.385 -1.4 -3.15 -2.167 -2.18 -5.12 -1.822 -1.81830340333092 -3.56732301253366 -6.8341 -0.9776 1171342 ChemDiv3_000161 COC(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H08 compound treatment -1.042 -1.05 -2.37 -0.818 -0.829 -1.95 -1.944 -1.94030340333092 -3.80667438081018 -4.6937 -0.9596 1054931 ChemDiv3_000162 O=C(Oc1ccc(cc1)c2ccccc2)c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H09 compound treatment -0.937 -0.948 -2.14 0.0 -0.0106 -0.02 0.022 0.0256965966690804 0.0504140620720838 -1.2192 -0.5703 1080023 ChemDiv3_000163 O=C1C2C3CC(C=C3)C2C(=O)N1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H10 compound treatment -0.3 -0.311 -0.7 -0.529 -0.54 -1.27 -0.662 -0.65830340333092 -1.29152311744545 -1.8835 -0.9699 1270809 ChemDiv3_000164 Cc1ccccc1C(=O)N2N=C(CC2c3nc4ccccc4[nH]3)c5ccc(Br)cc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H11 compound treatment 0.188 0.177 0.4 1.333 1.32 2.68 1.209 1.21269659666908 2.16303685272146 3.0288 0.8727 1111851 ChemDiv3_000165 OCc1nc2cc3ccccc3cc2[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H12 compound treatment -1.647 -1.66 -3.74 -1.867 -1.88 -4.42 -1.584 -1.58030340333092 -3.10039165474832 -6.4981 -0.9899 3117604 ChemDiv3_000166 O=C1N(C(=O)c2cc(ccc12)c3ncc(o3)c4ccccc4)c5ncn[nH]5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H13 compound treatment -0.133 -0.144 -0.32 -0.333 -0.344 -0.81 -0.121 -0.11730340333092 -0.230137131891377 -0.7871 -0.8736 3019820 ChemDiv3_000167 Oc1ccccc1/C=N/n2c3ccccc3c4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H14 compound treatment 0.333 0.322 0.73 -0.056 -0.0666 -0.16 -0.204 -0.20030340333092 -0.39297453817786 0.1015 0.1209 3117605 ChemDiv3_000168 C/N=C(\C)/c1c(O)c2ccccc2oc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H15 compound treatment -0.214 -0.225 -0.51 -0.375 -0.386 -0.91 -0.956 -0.95230340333092 -1.86832067706263 -1.8954 -0.8865 1279829 ChemDiv3_000169 Oc1ccccc1C2CCCCC2c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H16 compound treatment -0.267 -0.278 -0.63 -0.333 -0.344 -0.81 -0.727 -0.72330340333092 -1.41904638742884 -1.6479 -0.942 1311336 ChemDiv3_000170 Nc1cccc(NC(=O)c2cccc(c2)S(=O)(=O)Nc3cccc(N)c3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H17 compound treatment -1.789 -1.8 -4.06 -1.722 -1.73 -4.08 -2.728 -2.72430340333092 -5.344801206456 -7.7817 -0.9911 1341633 ChemDiv3_000171 Cc1cc(C)c2ccc(NN)nc2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H18 compound treatment -2.125 -2.14 -4.82 -1.346 -1.36 -3.19 -1.335 -1.33130340333092 -2.61187943588887 -6.1304 -0.967 3117606 ChemDiv3_000172 CC(=O)Nc1c(C)nn(c1O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H19 compound treatment 0.826 0.815 1.84 1.3 1.29 2.65 1.754 1.75769659666908 2.54025580880791 4.0589 0.9883 3019822 ChemDiv3_000173 COc1ccc2nc(C)cc(S)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H20 compound treatment -0.286 -0.297 -0.67 -0.105 -0.116 -0.27 -0.601 -0.59730340333092 -1.17184743330719 -1.2203 -0.8863 1016095 ChemDiv3_000174 COC(=O)c1cccc(n1)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H21 compound treatment -0.647 -0.658 -1.48 -0.071 -0.0816 -0.19 -0.674 -0.67030340333092 -1.31506587498084 -1.7266 -0.8669 1229822 ChemDiv3_000175 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Nc2ccc(I)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H22 compound treatment -0.5 -0.511 -1.15 -0.765 -0.776 -1.82 -0.842 -0.83830340333092 -1.64466448047638 -2.6682 -0.9834 1484239 ChemDiv3_000176 CC(C)OC(=O)c1cccc(n1)C(=O)Nc2ccc(NC(=O)C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H23 mock treatment 0.067 0.0558 0.13 0.0 -0.0106 -0.02 0.05 0.0536965966690804 0.105347162988006 0.1191 0.7175 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 H24 mock treatment 0.125 0.114 0.26 0.125 0.114 0.27 0.221 0.22469659666908 0.440831457867389 0.558 0.9676 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I01 compound treatment 0.538 0.527 1.19 0.75 0.739 1.74 0.988 0.99169659666908 1.9456060436714 2.8132 0.9811 1528297 ChemDiv3_000177 CCN(CC)C(=O)COc1ccc(C)nc1CC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I02 compound treatment -1.385 -1.4 -3.15 -1.231 -1.24 -2.92 -2.35 -2.34630340333092 -4.60320434409105 -6.1609 -0.9787 1726229 ChemDiv3_000178 O=C(NC1CCCCC1)NC2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I03 compound treatment 2.545 2.53 3.31 3.333 3.32 3.74 2.568 2.57169659666908 2.9055624234196 5.7492 0.9947 1695838 ChemDiv3_000179 OC(=O)c1ccc2C(=O)c3ccccc3S(=O)(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I04 compound treatment -0.267 -0.278 -0.63 -0.462 -0.473 -1.11 0.322 0.32569659666908 0.638983000456966 -0.635 -0.4448 1706757 ChemDiv3_000180 CCCN(CCC)C(=O)Cn1ccc(=N)c2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I05 compound treatment -0.308 -0.319 -0.72 -0.038 -0.0486 -0.11 -1.174 -1.17030340333092 -2.29601410562231 -1.807 -0.7501 3019863 ChemDiv3_000181 OC(=O)c1ccc(cc1)c2ccc(Br)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I06 compound treatment -0.187 -0.198 -0.45 -0.462 -0.473 -1.11 -0.157 -0.15330340333092 -0.300765404497562 -1.0734 -0.8689 3117607 ChemDiv3_000182 C[N+](C)(CCOc1ccccc1)Cc2ccccc2.OC(=O)c1cc2ccccc2c(Br)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I07 compound treatment -0.462 -0.473 -1.07 -0.273 -0.284 -0.67 0.027 0.0306965966690804 0.0602235443784985 -0.9662 -0.7671 1103446 ChemDiv3_000183 OC(=O)C(Cc1ccccc1)NC=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I08 compound treatment 0.077 0.0658 0.15 0.333 0.322 0.76 0.251 0.25469659666908 0.499688351705877 0.8121 0.8824 3019864 ChemDiv3_000184 NC(=S)/N=C/1\CCCCC1=C2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I09 compound treatment -0.385 -0.396 -0.89 0.182 0.171 0.4 0.117 0.12069659666908 0.236794225893963 -0.146 -0.1449 3117608 ChemDiv3_000185 Clc1ccc(cc1)S(=O)(=O)/N=C/2\SCCN2S(=O)(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I10 compound treatment 0.3 0.289 0.65 0.143 0.132 0.31 0.196 0.19969659666908 0.391784046335315 0.7819 0.9522 3019865 ChemDiv3_000186 NC(=O)c1ccc[n+](CC(=O)N(CC=C)CC=C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I11 compound treatment -2.437 -2.45 -5.52 -1.571 -1.58 -3.72 -4.176 -4.17230340333092 -8.1856272823937 -10.0601 -0.9536 1008424 ChemDiv3_000187 Nc1ccc(Sc2ccc(N)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I12 compound treatment 0.214 0.203 0.46 0.231 0.22 0.52 0.744 0.74769659666908 1.46690330711837 1.4102 0.8696 3117609 ChemDiv3_000188 CC(C)(C)OC(=O)C[n+]1ccc(cc1)C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I13 compound treatment -0.385 -0.396 -0.89 -0.846 -0.857 -2.02 -0.79 -0.78630340333092 -1.54264586448966 -2.5696 -0.9551 1590292 ChemDiv3_000189 Cc1ccc(cc1)C(=O)Oc2cc(C)cc(OC(=O)c3ccc(C)cc3)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I14 compound treatment -0.692 -0.703 -1.58 -1.091 -1.1 -2.59 -1.399 -1.39530340333092 -2.73744080941097 -3.9917 -0.9762 3019866 ChemDiv3_000190 Brc1ccc2[n+](C/C=C/c3ccccc3)cccc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I15 compound treatment -0.182 -0.193 -0.44 -0.111 -0.122 -0.29 -0.402 -0.39830340333092 -0.781430037511882 -0.8677 -0.9239 2121292 ChemDiv3_000191 Clc1ccc(cc1Cl)S(=O)(=O)Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I16 compound treatment -1.412 -1.42 -3.21 -0.933 -0.944 -2.22 -1.445 -1.44130340333092 -2.82768804662999 -4.7662 -0.9892 1483300 ChemDiv3_000192 COc1ccc(Cl)c(NCCC(=O)O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I17 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 -0.068 -0.0643034033309196 -0.126156619443381 0.0063 0.0303 1243544 ChemDiv3_000193 CCOc1ccc(cc1OC)C2(CC(=O)Nc3ccccc3)C(=O)c4ccccc4C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I18 compound treatment -0.1 -0.111 -0.25 -0.533 -0.544 -1.28 -0.111 -0.10730340333092 -0.210518167278547 -1.0045 -0.761 1632789 ChemDiv3_000194 O=C(Nc1cccc2ccccc12)c3cc4ccccc4oc3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I19 compound treatment -0.6 -0.611 -1.38 -0.5 -0.511 -1.2 -0.548 -0.54430340333092 -1.06786692085919 -2.1054 -0.9946 1020326 ChemDiv3_000195 CCOC(=O)C1=C(O)c2ccccc2C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I20 compound treatment -0.25 -0.261 -0.59 0.0 -0.0106 -0.02 -1.932 -1.92830340333092 -3.78313162327478 -2.5384 -0.663 1160580 ChemDiv3_000196 OC(=O)C(Cc1cnc[nH]1)N2C(=O)c3ccccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I21 compound treatment -0.667 -0.678 -1.53 -0.2 -0.211 -0.5 -0.247 -0.24330340333092 -0.477336086013027 -1.4442 -0.8615 1223725 ChemDiv3_000197 OC(=O)CC1(CC2CC3C1)CC(CC(=O)O)(C2)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I22 compound treatment 2.824 2.81 3.42 1.556 1.55 2.88 2.177 2.18069659666908 2.75105401518232 5.2222 0.9954 3019868 ChemDiv3_000198 OC(=O)c1ccc(C(=O)O)c(c1)c2nc3ccccc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I23 mock treatment 0.353 0.342 0.77 0.2 0.189 0.45 0.091 0.0946965966690804 0.185784917900607 0.8094 0.8902 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 I24 mock treatment -0.143 -0.154 -0.35 0.0 -0.0106 -0.02 -0.07 -0.0663034033309196 -0.130080412365947 -0.2901 -0.7801 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J01 compound treatment -0.545 -0.556 -1.25 -0.5 -0.511 -1.2 -1.592 -1.58830340333092 -3.11608682643858 -3.2163 -0.9017 3117610 ChemDiv3_000199 N/N=C(\C(=O)O)/c1ccccc1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J02 compound treatment 1.714 1.7 2.87 2.0 1.99 3.18 3.778 3.78169659666908 3.23818606212697 5.3597 0.9986 3019869 ChemDiv3_000200 O=C(C[n+]1ccc(C#N)cc1)c2ccc(NC(=O)c3ccccc3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J03 compound treatment -0.417 -0.428 -0.97 -0.636 -0.647 -1.52 -1.062 -1.05830340333092 -2.07628170195862 -2.6341 -0.9583 3117612 ChemDiv3_000201 O=C(/C=C/c1c[nH]c2ccccc12)N3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J04 compound treatment -0.833 -0.844 -1.9 -0.7 -0.711 -1.67 -2.692 -2.68830340333092 -5.27417293384981 -5.1087 -0.8732 1170304 ChemDiv3_000202 OC(=O)CCNc1cc(Cl)ccc1Oc2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J05 compound treatment 0.133 0.122 0.27 0.0 -0.0106 -0.02 -0.084 -0.0803034033309196 -0.157546962823908 0.0532 0.1676 3019870 ChemDiv3_000203 O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J06 compound treatment -0.75 -0.761 -1.72 -0.643 -0.654 -1.54 -0.423 -0.41930340333092 -0.822629863198824 -2.3532 -0.9619 1618034 ChemDiv3_000204 COc1ccc(cc1)N2C(=O)C3CC=CC(C)C3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J07 compound treatment 0.083 0.0718 0.16 0.111 0.1 0.24 0.03 0.0336965966690804 0.0661092337623473 0.268 0.9119 3117613 ChemDiv3_000205 CCn1c(C)[n+](CC)c2cc(ccc12)S(=O)(=O)NC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J08 compound treatment 0.182 0.171 0.39 -0.5 -0.511 -1.2 2.642 2.64569659666908 2.93145823717806 1.2213 0.3827 1082227 ChemDiv3_000206 C(CSc1nc2ccccc2[nH]1)Sc3nc4ccccc4[nH]3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J09 compound treatment -0.154 -0.165 -0.37 0.0 -0.0106 -0.02 -0.432 -0.42830340333092 -0.840286931350371 -0.7145 -0.7771 3019871 ChemDiv3_000207 Cc1ccc(cc1C)C(=O)c2ccc(C)c(C)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J10 compound treatment 0.364 0.353 0.8 -0.091 -0.102 -0.24 -0.602 -0.59830340333092 -1.17380932976847 -0.3565 -0.2479 1921766 ChemDiv3_000208 CC(/N=C/c1ccccc1O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J11 compound treatment 0.5 0.489 1.1 0.444 0.433 1.02 -0.072 -0.0683034033309196 -0.134004205288513 1.1474 0.7613 1340958 ChemDiv3_000209 CCN(CC)CCSc1nnc2c3ccccc3n(CC(=O)N)c2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J12 compound treatment 0.25 0.239 0.54 0.412 0.401 0.94 1.877 1.88069659666908 2.60729477212755 2.3613 0.8359 1421356 ChemDiv3_000210 O=C(Nc1nc(cs1)c2ccccc2)c3ccc(cc3)S(=O)(=O)N4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J13 compound treatment -0.857 -0.868 -1.96 -1.0 -1.01 -2.38 -3.287 -3.28330340333092 -6.44150132831316 -6.2214 -0.8714 3019898 ChemDiv3_000211 Oc1ccccc1/C=N/c2cccc(\N=C\c3ccccc3O)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J14 compound treatment -0.615 -0.626 -1.41 -0.7 -0.711 -1.67 -2.014 -2.01030340333092 -3.94400713309998 -4.0571 -0.8995 3117614 ChemDiv3_000212 Clc1ccc2[nH]c(=O)nc(c3ccccc3)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J15 compound treatment -0.316 -0.327 -0.74 0.273 0.262 0.62 0.64 0.64369659666908 1.26286607514494 0.6598 0.4156 1122932 ChemDiv3_000213 Oc1cc(cc(c1)C2CCCCC2)C3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J16 compound treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 0.179 0.18269659666908 0.358431806493505 0.3954 0.7868 3117615 ChemDiv3_000214 CC(=O)NC1=NN(C(=O)C)C(C)(CS(=O)(=O)c2ccc(C)cc2)S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J17 compound treatment 0.267 0.256 0.58 -0.053 -0.0636 -0.15 -0.117 -0.11330340333092 -0.222289546046245 0.1182 0.1859 1730515 ChemDiv3_000215 CNc1ccc2cccc(Oc3ccc4cccc(O)c4n3)c2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J18 compound treatment -0.429 -0.44 -0.99 -0.5 -0.511 -1.2 1.004 1.00769659666908 1.97320813010747 -0.1271 -0.0505 1591676 ChemDiv3_000216 Nc1cccc(NC(=O)CCC(=O)O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J19 compound treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 0.056 0.0596965966690804 0.117118541755704 0.299 0.6762 3117616 ChemDiv3_000217 CC1(C)CC(CC(C)(C)N1)/N=C/c2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J20 compound treatment -0.273 -0.284 -0.64 0.091 0.0804 0.19 -0.644 -0.64030340333092 -1.25620898114235 -0.9859 -0.6929 1528923 ChemDiv3_000218 CC(C)OC(=O)c1cccc(n1)C(=O)OC(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J21 compound treatment -1.062 -1.07 -2.42 0.923 0.912 2.15 1.378 1.38169659666908 2.29681430660082 1.1687 0.2946 1320476 ChemDiv3_000219 OC(=O)CC(N1C(=O)c2ccccc2C1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J22 compound treatment -0.133 -0.144 -0.32 0.0 -0.0106 -0.02 -1.216 -1.21230340333092 -2.3784137569962 -1.5752 -0.6561 1009844 ChemDiv3_000220 Nc1cc(ccc1O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J23 mock treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 0.066 0.0696965966690804 0.136737506368533 -0.1007 -0.3167 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 J24 mock treatment 0.0 -0.0112 -0.03 -0.067 -0.0776 -0.18 -0.062 -0.0583034033309196 -0.114385240675683 -0.186 -0.8575 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K01 compound treatment -0.529 -0.54 -1.22 0.684 0.673 1.58 0.419 0.42269659666908 0.829286957201411 0.6905 0.3192 1273679 ChemDiv3_000221 CCN(CC)CCOc1ccc2nc(sc2c1)N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K02 compound treatment -1.0 -1.01 -2.28 -0.5 -0.511 -1.2 -1.452 -1.44830340333092 -2.84142132185897 -3.6499 -0.9516 1202625 ChemDiv3_000222 OCCC1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K03 compound treatment -0.933 -0.944 -2.13 -0.083 -0.0936 -0.22 -1.265 -1.26130340333092 -2.47454668359906 -2.7845 -0.8512 1450413 ChemDiv3_000223 CS(=O)(=O)CS(=O)(=O)C1=C(C2CCN1CC2)N3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K04 compound treatment -0.471 -0.482 -1.09 -0.5 -0.511 -1.2 0.034 0.0376965966690804 0.073956819607479 -1.2783 -0.7883 1353143 ChemDiv3_000224 CC(C)N(C(C)C)C(=O)Cn1ccc(=N)c2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K05 compound treatment -0.682 -0.693 -1.56 -0.706 -0.717 -1.69 -2.39 -2.38630340333092 -4.68168020254237 -4.5783 -0.8778 3117617 ChemDiv3_000225 CCCCc1ccc(CC(=O)O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K06 compound treatment -1.071 -1.08 -2.44 -1.0 -1.01 -2.38 -1.758 -1.75430340333092 -3.44176163901155 -4.768 -0.9847 3019901 ChemDiv3_000226 CC[n+]1cccc(c1)c2nc3ccccc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K07 compound treatment 0.4 0.389 0.88 0.077 0.0664 0.16 0.315 0.31869659666908 0.625249725227985 0.9572 0.8799 1058991 ChemDiv3_000227 CCc1ccc(CC(=S)N2CCOCC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K08 compound treatment -1.857 -1.87 -4.21 -1.462 -1.47 -3.46 -2.615 -2.61130340333092 -5.12310690633103 -7.3891 -0.9876 1049850 ChemDiv3_000228 C(N1CCN(CC1)c2ccccc2)N3CCN(CC3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K09 compound treatment -0.812 -0.823 -1.86 -1.067 -1.08 -2.53 -0.476 -0.47230340333092 -0.92661037564682 -3.0698 -0.9373 1529951 ChemDiv3_000229 COc1ccc2N(C)C(=O)C(C)(CC#N)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K10 compound treatment 0.235 0.224 0.5 0.143 0.132 0.31 -0.142 -0.13830340333092 -0.271336957578318 0.3145 0.4823 3117618 ChemDiv3_000230 NC(=O)c1cc[n+](CC(=O)N(CC=C)CC=C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K11 compound treatment -0.316 -0.327 -0.74 -0.462 -0.473 -1.11 -0.877 -0.87330340333092 -1.71333085662128 -2.0568 -0.9472 1049796 ChemDiv3_000231 C[n+]1ccc(cc1)c2cc[n+](C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K12 compound treatment 0.588 0.577 1.3 0.733 0.722 1.7 0.664 0.66769659666908 1.30995159021573 2.4882 0.9917 3117619 ChemDiv3_000232 O/N=C/c1ccc[n+](C/C=C/c2ccccc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K13 compound treatment -1.4 -1.41 -3.18 -2.095 -2.11 -4.95 -1.298 -1.29430340333092 -2.5392892668214 -6.1623 -0.9612 1377603 ChemDiv3_000233 Cc1cccc(NC(=O)c2cccc(c2)C(=O)Nc3cccc(C)c3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K14 compound treatment -1.158 -1.17 -2.64 -1.0 -1.01 -2.38 -2.171 -2.16730340333092 -4.2520248775214 -5.349 -0.9658 3117620 ChemDiv3_000234 NC(=O)NC(=O)C[n+]1ccc(/C=N/O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K15 compound treatment -1.263 -1.27 -2.87 -2.067 -2.08 -4.89 -3.656 -3.65230340333092 -7.16544112252657 -8.6169 -0.9431 1086380 ChemDiv3_000235 Brc1ccc(cc1)S(=O)(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K16 compound treatment -0.684 -0.695 -1.57 -0.667 -0.678 -1.59 -1.941 -1.93730340333092 -3.80078869142633 -4.0194 -0.9116 3117621 ChemDiv3_000236 OC(=O)CN(CCc1ccccc1)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K17 compound treatment -0.167 -0.178 -0.4 -0.4 -0.411 -0.97 -1.757 -1.75330340333092 -3.43979974255027 -2.7755 -0.772 1677145 ChemDiv3_000237 O=C1C(C(C2C(=O)c3ccccc3C2=O)c4ccccc4)C(=O)c5ccccc15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K18 compound treatment -1.2 -1.21 -2.73 -0.867 -0.878 -2.06 -2.198 -2.19430340333092 -4.30499608197604 -5.2536 -0.9552 1190677 ChemDiv3_000238 CCN(CC)c1ccc2cc(C(=O)Nc3ccccc3)c(=N)oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K19 compound treatment -0.824 -0.835 -1.88 -1.357 -1.37 -3.22 -1.686 -1.68230340333092 -3.30050509379918 -4.8499 -0.9741 3019902 ChemDiv3_000239 CCC(=O)c1ccc2cc(OC)ccc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K20 compound treatment -0.429 -0.44 -0.99 -0.154 -0.165 -0.39 -0.865 -0.86130340333092 -1.68978809908588 -1.772 -0.8871 1231229 ChemDiv3_000240 CCCCC(N1C(=O)c2ccccc2C1=O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K21 compound treatment -2.526 -2.54 -5.72 -2.0 -2.01 -4.73 -1.279 -1.27530340333092 -2.50201323405702 -7.4771 -0.9547 1111942 ChemDiv3_000241 CN(C)CCC(=O)c1ccc(Br)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K22 compound treatment -0.294 -0.305 -0.69 -0.429 -0.44 -1.03 -0.821 -0.81730340333092 -1.60346465478943 -1.9199 -0.9466 3019922 ChemDiv3_000242 Cc1cc(NC(=O)c2ccc(N)cc2)c(N)cc1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K23 mock treatment 0.0 -0.0112 -0.03 0.083 0.0724 0.17 0.075 0.0786965966690804 0.15439457452008 0.173 0.7478 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 K24 mock treatment -0.294 -0.305 -0.69 -0.167 -0.178 -0.42 -0.092 -0.0883034033309196 -0.173242134514171 -0.7384 -0.8969 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L01 compound treatment -1.368 -1.38 -3.11 -1.937 -1.95 -4.58 0.529 0.53269659666908 1.04509556794253 -3.8367 -0.6809 3117622 ChemDiv3_000243 CC(=O)Nc1ccc(NC(=O)/C=N/O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L02 compound treatment -0.789 -0.8 -1.8 -1.15 -1.16 -2.73 -2.242 -2.23830340333092 -4.39131952627249 -5.153 -0.9409 3117623 ChemDiv3_000244 O=C(C[n+]1cccc(c1)C(=O)Nc2ccccc2)c3ccc(cc3)N4C(=O)c5ccccc5C4=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L03 compound treatment 0.929 0.918 2.07 1.2 1.19 2.55 3.351 3.35469659666908 3.13948511246036 4.4815 0.986 3019923 ChemDiv3_000245 CC1(C)CC(CC(C)(C)N1)NC(=O)/C=C/C(=O)NC2CC(C)(C)NC(C)(C)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L04 compound treatment -3.667 -3.68 -8.29 -2.421 -2.43 -5.72 -3.557 -3.55330340333092 -6.97121337285956 -12.1141 -0.9889 1260714 ChemDiv3_000246 CC(C)(C)c1ccc(O)c(CN2CCN(CC2)c3ccccc3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L05 compound treatment -1.619 -1.63 -3.67 -1.3 -1.31 -3.08 -2.427 -2.42330340333092 -4.75427037160983 -6.6464 -0.9841 3019924 ChemDiv3_000247 CC(C)N1C(=O)N(C(=CC1(C)C)C)c2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L06 compound treatment -0.375 -0.386 -0.87 0.24 0.229 0.54 -0.221 -0.21730340333092 -0.426326778019671 -0.4371 -0.394 1635573 ChemDiv3_000248 COc1ccc(cc1CN2CCOCC2)C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L07 compound treatment -0.632 -0.643 -1.45 -1.437 -1.45 -3.41 -1.122 -1.11830340333092 -2.1939954896356 -4.0698 -0.9459 1417227 ChemDiv3_000249 C1CN(CCO1)c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L08 compound treatment -0.632 -0.643 -1.45 -0.529 -0.54 -1.27 -0.93 -0.92630340333092 -1.81731136906927 -2.6191 -0.9888 3019925 ChemDiv3_000250 Brc1ccc(cc1)N(CN2C(=O)c3ccccc3C2=O)C(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L09 compound treatment 1.133 1.12 2.38 1.5 1.49 2.83 3.806 3.80969659666908 3.24412003693561 4.8796 0.9922 1196316 ChemDiv3_000251 COc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccnc3OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L10 compound treatment 0.5 0.489 1.1 0.6 0.589 1.39 -1.298 -1.29430340333092 -2.5392892668214 -0.0294 -0.0095 1401655 ChemDiv3_000252 CCSC1=C(C#N)C(C(=C(C)N1)C(=O)Nc2ccccc2)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L11 compound treatment -0.8 -0.811 -1.83 -0.933 -0.944 -2.22 -1.054 -1.05030340333092 -2.06058653026836 -3.5269 -0.9969 1010418 ChemDiv3_000253 Oc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L12 compound treatment -0.5 -0.511 -1.15 -0.2 -0.211 -0.5 -0.415 -0.41130340333092 -0.806934691508561 -1.4171 -0.9502 1538510 ChemDiv3_000254 CCOC(=O)n1c(=O)oc2cc(Cl)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L13 compound treatment -1.952 -1.96 -4.43 -2.611 -2.62 -6.17 -0.636 -0.63230340333092 -1.24051380945209 -6.8317 -0.8882 1642025 ChemDiv3_000255 CCOC(=O)Nc1cc(=O)c2ccccc2o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L14 compound treatment -0.864 -0.875 -1.97 -2.15 -2.16 -5.08 -2.599 -2.59530340333092 -5.0917165629505 -7.0131 -0.9401 1641183 ChemDiv3_000256 O=C(COC(=O)c1cc2ccccc2oc1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L15 compound treatment -2.556 -2.57 -5.79 -2.647 -2.66 -6.25 -2.039 -2.03530340333092 -3.99305454463205 -9.2558 -0.9838 3019926 ChemDiv3_000257 O/N=C(\c1ccccc1)/C2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L16 compound treatment -1.389 -1.4 -3.16 -0.952 -0.963 -2.26 -1.377 -1.37330340333092 -2.69427908726275 -4.6851 -0.9911 3117624 ChemDiv3_000258 CC[n+]1c(/C=C\2/CC(C)(C)CC(=C2)C)oc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L17 compound treatment -1.417 -1.43 -3.22 -1.348 -1.36 -3.2 -3.082 -3.07830340333092 -6.03931255375016 -7.1906 -0.952 1920076 ChemDiv3_000259 Cc1cc(C)c2ccc(/C=N/O)nc2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L18 compound treatment -0.778 -0.789 -1.78 -0.412 -0.423 -0.99 -0.821 -0.81730340333092 -1.60346465478943 -2.5267 -0.9744 3117625 ChemDiv3_000260 CC[n+]1c(/C=C/2\CC(C)CC(=C2)C)sc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L19 compound treatment -0.632 -0.643 -1.45 -1.733 -1.74 -4.1 -1.831 -1.82730340333092 -3.5849800806852 -5.2749 -0.9357 1315100 ChemDiv3_000261 CSc1nc2ccccc2n1CN(C)Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L20 compound treatment -0.19 -0.201 -0.45 -0.118 -0.129 -0.3 -0.274 -0.27030340333092 -0.530307290467666 -0.7426 -0.9765 1305784 ChemDiv3_000262 COC(=O)c1cccc(n1)C(=O)Oc2ccc(OC(=O)c3cccc(n3)C(=O)OC)c(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L21 compound treatment -2.778 -2.79 -6.29 -1.238 -1.25 -2.94 -3.608 -3.60430340333092 -7.07127009238499 -9.4082 -0.9496 1433025 ChemDiv3_000263 Cc1cc(cc(C)c1N)C2(CCCCC2)c3cc(C)c(N)c(C)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L22 compound treatment 0.063 0.0518 0.12 -0.214 -0.225 -0.53 -0.266 -0.26230340333092 -0.514612118777403 -0.5347 -0.7161 1464584 ChemDiv3_000264 CN(C)c1ccc(cc1)C(O)C(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L23 mock treatment 0.267 0.256 0.58 0.286 0.275 0.65 -0.211 -0.20730340333092 -0.406707813406841 0.4722 0.4929 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 L24 mock treatment 0.143 0.132 0.3 0.067 0.0564 0.13 0.039 0.0426965966690804 0.0837663019138937 0.2965 0.8825 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M01 compound treatment 0.154 0.143 0.32 0.083 0.0724 0.17 -0.333 -0.32930340333092 -0.64605918168336 -0.0888 -0.1197 1660133 ChemDiv3_000265 CC1=CC(=O)OC1Cc2ccc3ccccc3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M02 compound treatment -0.333 -0.344 -0.78 -0.5 -0.511 -1.2 -0.716 -0.71230340333092 -1.39746552635473 -1.9482 -0.9744 1710588 ChemDiv3_000266 CC(=O)Nc1nc(cs1)C2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M03 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 -0.2 -0.19630340333092 -0.385126952332729 0.0204 0.0346 3117626 ChemDiv3_000267 C/N=C\1/S/C(=C\c2cn(CC(=O)O)c3ccccc23)/C(=O)N1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M04 compound treatment -0.187 -0.198 -0.45 -0.062 -0.0726 -0.17 2.912 2.91569659666908 3.01852540409256 1.3863 0.4536 3019928 ChemDiv3_000268 CC(C)(C)NC(=O)C[n+]1cccc(/C=N/O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M05 compound treatment 0.0 -0.0112 -0.03 -0.154 -0.165 -0.39 -0.133 -0.12930340333092 -0.253679889426772 -0.3845 -0.8295 3117629 ChemDiv3_000269 CC(=O)OC1CCC(CC1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M06 compound treatment -0.429 -0.44 -0.99 -1.154 -1.16 -2.74 -0.067 -0.0633034033309196 -0.124194722982098 -2.2263 -0.7634 3019929 ChemDiv3_000270 CC(=O)Nc1sc2CCCCc2c1SC#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M07 compound treatment -0.933 -0.944 -2.13 -1.273 -1.28 -3.02 -1.362 -1.35830340333092 -2.6648506403435 -4.5106 -0.9902 3117630 ChemDiv3_000271 CCC1(CC)C(=[N+](C)c2ccccc21)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M08 compound treatment -0.417 -0.428 -0.97 -0.333 -0.344 -0.81 -0.729 -0.72530340333092 -1.4229701803514 -1.8454 -0.9713 1692026 ChemDiv3_000272 CC1(C)CC(CC(C)(C)N1)NC(=O)c2ccccc2C(=O)NC3CC(C)(C)NC(C)(C)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M09 compound treatment 0.0 -0.0112 -0.03 -0.364 -0.375 -0.88 -0.383 -0.37930340333092 -0.744154004747507 -0.9529 -0.826 3019876 ChemDiv3_000273 CC[n+]1c(C)sc(c1c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M10 compound treatment 0.786 0.775 1.75 0.158 0.147 0.35 0.964 0.96769659666908 1.89852052860061 2.3047 0.8854 3117631 ChemDiv3_000274 NC(=O)c1ccc[n+](CC(=O)N2CCCCC2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M11 compound treatment 0.455 0.444 1.0 0.6 0.589 1.39 0.813 0.81669659666908 1.60227416294689 2.3032 0.9829 1141301 ChemDiv3_000275 COC(=O)Nc1ccc(cc1)S(=O)(=O)N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M12 compound treatment 0.8 0.789 1.78 0.692 0.681 1.6 1.087 1.09069659666908 2.05419553842649 3.1381 0.9948 3117632 ChemDiv3_000276 O/N=C/c1cc[n+](CCC(=O)NCc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M13 compound treatment 0.625 0.614 1.38 0.692 0.681 1.6 0.662 0.66569659666908 1.30602779729317 2.4784 0.9962 3019878 ChemDiv3_000277 Cc1cccc(NC(=O)/C=C/c2ccccc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M14 compound treatment 0.455 0.444 1.0 0.778 0.767 1.81 0.53 0.53369659666908 1.04705746440382 2.2244 0.9611 3117633 ChemDiv3_000278 OC(=O)c1ccccc1NC(=O)C[n+]2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M15 compound treatment 0.056 0.0448 0.1 0.267 0.256 0.6 -0.087 -0.0833034033309196 -0.163432652207757 0.3122 0.4932 1048436 ChemDiv3_000279 O=C(Nc1ccccc1)C2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M16 compound treatment -0.167 -0.178 -0.4 -0.75 -0.761 -1.79 0.212 0.21569659666908 0.423174389715842 -1.0206 -0.5423 1410422 ChemDiv3_000280 CCNc1c(N)c(=O)oc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M17 compound treatment 0.304 0.293 0.66 0.313 0.302 0.71 -0.256 -0.25230340333092 -0.494993154164573 0.506 0.4645 3019903 ChemDiv3_000281 Nc1nonc1c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M18 compound treatment 0.118 0.107 0.24 -0.538 -0.549 -1.29 -0.246 -0.24230340333092 -0.475374189551744 -0.8805 -0.6306 3019904 ChemDiv3_000282 CC(C)C1=CCC(C)/C(=C\c2ccc(Cl)cc2)/C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M19 compound treatment -0.609 -0.62 -1.4 -0.625 -0.636 -1.5 -0.961 -0.95730340333092 -1.87813015936905 -2.7547 -0.9916 1010017 ChemDiv3_000283 O=C1C=CC(=O)N1c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M20 compound treatment -0.125 -0.136 -0.31 -0.231 -0.242 -0.57 -0.695 -0.69130340333092 -1.35626570066778 -1.2884 -0.8576 1922526 ChemDiv3_000284 Brc1ccccc1c2nc3ccccc3c4nc5ccccc5n24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M21 compound treatment -1.333 -1.34 -3.03 -1.727 -1.74 -4.09 -2.515 -2.51130340333092 -4.92691726020273 -6.9538 -0.9818 1409537 ChemDiv3_000285 Nc1ccc(cc1)C(=O)CC(=O)Nc2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M22 compound treatment -0.222 -0.233 -0.53 -0.25 -0.261 -0.61 -0.014 -0.0103034033309196 -0.0202142105341021 -0.669 -0.8283 1104285 ChemDiv3_000286 OC(=O)c1cc2ccc3cccc4ccc(c1)c2c34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M23 mock treatment -0.067 -0.0782 -0.18 0.077 0.0664 0.16 0.107 0.11069659666908 0.217175261281134 0.1139 0.3554 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 M24 mock treatment -0.429 -0.44 -0.99 -0.167 -0.178 -0.42 -0.286 -0.28230340333092 -0.553850048003061 -1.1338 -0.9365 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N01 compound treatment 0.4 0.389 0.88 0.083 0.0724 0.17 -0.173 -0.16930340333092 -0.332155747878089 0.4126 0.4331 3019905 ChemDiv3_000287 C/C(=C/C(=O)O)/C=C/c1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N02 compound treatment 0.167 0.156 0.35 -0.222 -0.233 -0.55 -1.101 -1.09730340333092 -2.15279566394866 -1.356 -0.603 1113098 ChemDiv3_000288 O=C(Oc1ccccc1OC(=O)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N03 compound treatment -0.364 -0.375 -0.85 -0.417 -0.428 -1.01 -0.763 -0.75930340333092 -1.48967466003502 -1.929 -0.9711 1455237 ChemDiv3_000289 S=C1NCN(CN1)C2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N04 compound treatment -0.462 -0.473 -1.07 -0.455 -0.466 -1.1 -1.234 -1.23030340333092 -2.41372789329929 -2.6417 -0.9246 1652365 ChemDiv3_000290 CC(C)c1cc(CN2CCN(CC2)c3ccccc3)c(O)c(CN4CCN(CC4)c5ccccc5)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N05 compound treatment 0.063 0.0518 0.12 -0.049 -0.0596 -0.14 -0.232 -0.22830340333092 -0.447907639093783 -0.2721 -0.5626 3019907 ChemDiv3_000291 CN(C)C/C(=N/O)/C(=O)Nc1ccc(C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N06 compound treatment -0.357 -0.368 -0.83 0.0 -0.0106 -0.02 1.427 1.43069659666908 2.33241086032985 0.8531 0.3446 1498499 ChemDiv3_000292 COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)nc(OC)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N07 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.045 0.0486965966690804 0.0955376806815914 0.1621 0.6974 1034347 ChemDiv3_000293 N#CCCn1nnc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N08 compound treatment -0.083 -0.0942 -0.21 -0.2 -0.211 -0.5 -0.17 -0.16630340333092 -0.326270058494241 -0.5969 -0.9475 3117634 ChemDiv3_000294 CC(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccc4ccccc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N09 compound treatment -1.0 -1.01 -2.28 -1.25 -1.26 -2.97 -1.685 -1.68130340333092 -3.29854319733789 -4.9325 -0.9891 1051930 ChemDiv3_000295 C(c1ccccc1)n2ccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N10 compound treatment 0.4 0.389 0.88 -0.571 -0.582 -1.37 0.624 0.62769659666908 1.23147573176441 0.4271 0.2095 1022496 ChemDiv3_000296 OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N11 compound treatment 0.545 0.534 1.2 0.667 0.656 1.54 0.421 0.42469659666908 0.833210750123977 2.0673 0.9717 1579194 ChemDiv3_000297 CN(C)C(=O)c1ccc(Oc2ccc(cc2)C(=O)N(C)C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N12 compound treatment -1.789 -1.8 -4.06 -1.222 -1.23 -2.9 -2.028 -2.02430340333092 -3.97147368355794 -6.3097 -0.9897 1676465 ChemDiv3_000298 Clc1ccc(cc1)C(=O)n2c(=O)oc3cc(Cl)ccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N13 compound treatment -0.333 -0.344 -0.78 -0.231 -0.242 -0.57 0.22 0.22369659666908 0.438869561406106 -0.5226 -0.4944 1542255 ChemDiv3_000299 CCOC(=O)c1c(O)cc(C)cc1Nc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N14 compound treatment 0.2 0.189 0.43 0.444 0.433 1.02 0.916 0.91969659666908 1.80434949845903 1.8761 0.8867 3117635 ChemDiv3_000300 O=C(C[n+]1ccccc1)c2cc3ccccc3oc2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N15 compound treatment 0.267 0.256 0.58 0.167 0.156 0.37 0.017 0.0206965966690804 0.0406045797656691 0.5688 0.8301 1382153 ChemDiv3_000301 O=C1N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N16 compound treatment 0.8 0.789 1.78 0.667 0.656 1.54 1.631 1.63469659666908 2.46757815305594 3.3428 0.98 1667966 ChemDiv3_000302 O=C(Nc1ccc(cc1)c2nc3cc(NC(=O)C4CCCCC4)ccc3o2)C5CCCCC5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N17 compound treatment 0.25 0.239 0.54 -0.087 -0.0976 -0.23 -0.116 -0.11230340333092 -0.220327649584962 0.0511 0.0817 3019932 ChemDiv3_000303 COC(=O)c1cc2cc(Br)ccc2oc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N18 compound treatment -0.533 -0.544 -1.23 -0.583 -0.594 -1.4 -0.887 -0.88330340333092 -1.73294982123411 -2.5149 -0.9897 1508788 ChemDiv3_000304 CC(=O)Nc1ccc2oc3ccccc3c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N19 compound treatment -0.235 -0.246 -0.55 -0.462 -0.473 -1.11 -0.735 -0.73130340333092 -1.4347415591191 -1.7906 -0.9434 3019933 ChemDiv3_000305 NC(=O)CSc1nc2ccccc2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N20 compound treatment -1.0 -1.01 -2.28 -1.455 -1.47 -3.45 -2.565 -2.56130340333092 -5.02501208326688 -6.2077 -0.9541 1682374 ChemDiv3_000306 COC(=O)c1cccc(n1)C(=O)Nc2ccc(F)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N21 compound treatment -0.818 -0.829 -1.87 -1.083 -1.09 -2.57 -1.934 -1.93030340333092 -3.78705541619735 -4.7508 -0.9607 1467868 ChemDiv3_000307 Cc1ccc(NC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N22 compound treatment -0.385 -0.396 -0.89 -0.4 -0.411 -0.97 -0.279 -0.27530340333092 -0.540116772774081 -1.3851 -0.974 3019936 ChemDiv3_000308 O=C/1OC(=N\C1=C/c2ccco2)c3ccc(cc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N23 mock treatment 0.0 -0.0112 -0.03 -0.091 -0.102 -0.24 0.005 0.00869659666908038 0.0170618222302738 -0.1427 -0.5922 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 N24 mock treatment 0.067 0.0558 0.13 0.214 0.203 0.48 0.279 0.28269659666908 0.554621452621799 0.6691 0.9003 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O01 compound treatment -2.118 -2.13 -4.8 -2.455 -2.47 -5.8 -2.34 -2.33630340333092 -4.58358537947822 -8.766 -0.9946 3117636 ChemDiv3_000309 NNc1nc(cc(n1)c2ccccc2O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O02 compound treatment -0.444 -0.455 -1.03 -0.583 -0.594 -1.4 -0.843 -0.83930340333092 -1.64662637693766 -2.3492 -0.9828 3019937 ChemDiv3_000310 CCCc1[nH]c(Br)nc1c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O03 compound treatment -1.25 -1.26 -2.84 -1.824 -1.83 -4.32 -2.822 -2.81830340333092 -5.5292194738166 -7.3253 -0.9679 1573334 ChemDiv3_000311 COc1nsnc1N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O04 compound treatment -0.895 -0.906 -2.04 -1.267 -1.28 -3.01 -3.245 -3.24130340333092 -6.35910167693928 -6.5859 -0.8992 3117637 ChemDiv3_000312 CN(C)C(=O)C[n+]1cccc(/C=N/O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O05 compound treatment -0.75 -0.761 -1.72 -0.714 -0.725 -1.7 -2.53 -2.52630340333092 -4.95634570712198 -4.8362 -0.8769 1280359 ChemDiv3_000313 CCCCC1CCC(CC1)c2ccc(cc2)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O06 compound treatment -1.0 -1.01 -2.28 -1.25 -1.26 -2.97 -2.177 -2.17330340333092 -4.2637962562891 -5.4897 -0.9679 3019939 ChemDiv3_000314 C[n+]1ccccc1c2nc3ccccc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O07 compound treatment -0.6 -0.611 -1.38 -1.733 -1.74 -4.1 -2.295 -2.29130340333092 -4.49530003872049 -5.7589 -0.923 1372721 ChemDiv3_000315 CCCCC1CCC(CC1)C(=O)Oc2ccc(OCC)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O08 compound treatment -0.643 -0.654 -1.47 -0.615 -0.626 -1.47 -0.332 -0.32830340333092 -0.644097285222077 -2.0729 -0.9506 1559693 ChemDiv3_000316 CCOC(=O)c1[nH]c2ccc(OCC)cc2c1CCCN3C(=O)c4ccccc4C3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O09 compound treatment -3.0 -3.01 -6.79 -2.368 -2.38 -5.6 -1.971 -1.96730340333092 -3.85964558526481 -9.3776 -0.9762 1672292 ChemDiv3_000317 COC(=O)c1ccc2n(CCO)c(C)nc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O10 compound treatment -1.0 -1.01 -2.28 0.4 0.389 0.92 0.573 0.57669659666908 1.13141901223898 -0.1338 -0.0495 3117638 ChemDiv3_000318 CC(C)(C)CC[n+]1ccc(cc1)C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O11 compound treatment -0.933 -0.944 -2.13 -0.769 -0.78 -1.83 -1.137 -1.13330340333092 -2.22342393655484 -3.5712 -0.9968 3019783 ChemDiv3_000319 CN1C(N(C)c2ccccc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O12 compound treatment 1.471 1.46 2.69 -1.226 -1.24 -2.91 1.812 1.81569659666908 2.57252697993569 1.3575 0.2874 3019784 ChemDiv3_000320 CC(C)(C)CC[n+]1ccc(/C=N/O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O13 compound treatment 0.929 0.918 2.07 0.015 0.00442 0.01 1.018 1.02169659666908 1.98729881878878 2.3478 0.8184 1564111 ChemDiv3_000321 Cc1ccc(cc1)C(=O)c2ccc(Oc3ccccc3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O14 compound treatment 0.333 0.322 0.73 -0.455 -0.466 -1.1 -0.046 -0.0423034033309196 -0.0829948972951561 -0.2615 -0.1986 1011033 ChemDiv3_000322 Cc1nc(N)c(nc1C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O15 compound treatment 0.188 0.177 0.4 0.214 0.203 0.48 -0.013 -0.00930340333091962 -0.0182523140728191 0.4959 0.7959 1628748 ChemDiv3_000323 CN(CC(=O)C1=C(C(=O)c2ccccc2C1=O)c3ccc(Br)cc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O16 compound treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 -0.455 -0.45130340333092 -0.885410549959878 -0.4399 -0.4898 1540210 ChemDiv3_000324 Nc1c(N2CCOCC2)c3ccccc3oc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O17 compound treatment -0.109 -0.12 -0.27 -0.07 -0.0806 -0.19 -0.527 -0.52330340333092 -1.02666709517225 -0.8586 -0.796 1072203 ChemDiv3_000325 CCCn1c2ccccc2c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O18 compound treatment -0.083 -0.0942 -0.21 -0.417 -0.428 -1.01 -0.714 -0.71030340333092 -1.39354173343216 -1.5079 -0.8707 3019785 ChemDiv3_000326 COc1ccc(/C=C/2\C(C)CC=C(C(C)C)C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O19 compound treatment -0.583 -0.594 -1.34 -1.091 -1.1 -2.59 -2.267 -2.26330340333092 -4.44036693780456 -4.8331 -0.9097 1084080 ChemDiv3_000327 CC[n+]1ccc(C)c2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O20 compound treatment -0.583 -0.594 -1.34 -0.4 -0.411 -0.97 -1.117 -1.11330340333092 -2.18418600732918 -2.5919 -0.9466 1594899 ChemDiv3_000328 COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O21 compound treatment -0.5 -0.511 -1.15 -0.941 -0.952 -2.24 -2.047 -2.04330340333092 -4.00874971632232 -4.2721 -0.9025 1181132 ChemDiv3_000329 O=C(NCC1(CC2CC3CC(C2)C1)C3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O22 compound treatment 0.136 0.125 0.28 0.167 0.156 0.37 0.076 0.0796965966690804 0.156356470981362 0.4652 0.9515 1124218 ChemDiv3_000330 CCc1nc(C)ccc1OCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O23 mock treatment -1.0 -1.01 -2.28 -0.7 -0.711 -1.67 -1.513 -1.50930340333092 -2.96109700599723 -3.9906 -0.9749 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 O24 mock treatment 0.235 0.224 0.5 0.143 0.132 0.31 -0.019 -0.0153034033309196 -0.0300236928405167 0.4538 0.7644 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P01 compound treatment -1.421 -1.43 -3.23 -1.611 -1.62 -3.81 -0.378 -0.37430340333092 -0.734344522441092 -4.4902 -0.889 1003174 ChemDiv3_000331 CC(O)c1ccc(Oc2ccc(cc2)C(C)O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P02 compound treatment -1.125 -1.14 -2.56 -2.235 -2.25 -5.28 -2.096 -2.09230340333092 -4.10488264292518 -6.8985 -0.963 3019787 ChemDiv3_000332 CN(C)c1ccc(/C=N/c2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P03 compound treatment -0.941 -0.952 -2.15 -0.5 -0.511 -1.2 0.531 0.53469659666908 1.0490193608651 -1.327 -0.4963 1340347 ChemDiv3_000333 CC(C)(C)c1cc(CN2CCN(CCC#N)CC2)cc(c1O)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P04 compound treatment 0.556 0.545 1.23 0.2 0.189 0.45 0.648 0.65169659666908 1.2785612468352 1.7045 0.9324 3019803 ChemDiv3_000334 COc1cccc2s/c(=N/C(=O)CC3(CC4CC5CC(C4)C3)C5)/n(C)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P05 compound treatment -1.391 -1.4 -3.16 -1.455 -1.47 -3.45 -2.58 -2.57630340333092 -5.05444053018612 -6.7335 -0.9778 1922875 ChemDiv3_000335 CCN(CC)C(=O)C1(CC2CC3C1)CC(C2)CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P06 compound treatment -0.937 -0.948 -2.14 -0.437 -0.448 -1.05 -0.433 -0.42930340333092 -0.842248827811654 -2.3281 -0.9213 3117639 ChemDiv3_000336 O/N=C/c1cccc[n+]1CC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P07 compound treatment -0.833 -0.844 -1.9 -1.667 -1.68 -3.95 -1.579 -1.57530340333092 -3.0905821724419 -5.1614 -0.9627 1035295 ChemDiv3_000337 CC(C)(C)N1C(=O)c2ccccc2C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P08 compound treatment -1.333 -1.34 -3.03 -1.2 -1.21 -2.85 -1.7 -1.69630340333092 -3.32797164425714 -5.3149 -0.9979 1005478 ChemDiv3_000338 Nc1ccc(Oc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P09 compound treatment -0.812 -0.823 -1.86 -0.429 -0.44 -1.03 -0.744 -0.74030340333092 -1.45239862727065 -2.5068 -0.9742 1734538 ChemDiv3_000339 OC(=O)CCNC(=O)c1ccco1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P10 compound treatment -1.533 -1.54 -3.48 -2.071 -2.08 -4.9 -2.098 -2.09430340333092 -4.10880643584775 -7.209 -0.9904 3117642 ChemDiv3_000340 CN(C)c1ccc(/C=C/2\CCC/C(=C\c3ccccc3)/C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P11 compound treatment -0.333 -0.344 -0.78 -0.286 -0.297 -0.7 -0.104 -0.10030340333092 -0.196784892049567 -0.9643 -0.9082 1511725 ChemDiv3_000341 COC(=O)c1ccc2C(=O)N(C(=O)c2c1)c3cccc(c3)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P12 compound treatment 0.2 0.189 0.43 0.333 0.322 0.76 0.13 0.13369659666908 0.262298879890641 0.8351 0.9193 1287341 ChemDiv3_000342 O=S(=O)(N1CCOCC1)c2cccc(c2)S(=O)(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P13 compound treatment 0.944 0.933 2.1 0.826 0.815 1.92 0.391 0.39469659666908 0.774353856285488 2.7685 0.9386 1166133 ChemDiv3_000343 CN(C)CCOC(=O)c1ccc2n(CCN(C)C)c(C)c(C)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P14 compound treatment 0.647 0.636 1.43 1.467 1.46 2.8 1.367 1.37069659666908 2.28863876977206 3.7671 0.9679 1920545 ChemDiv3_000344 O=c1cc([nH]c(=S)[nH]1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P15 compound treatment 0.235 0.224 0.5 0.235 0.224 0.53 -0.229 -0.22530340333092 -0.442021949709934 0.3409 0.3993 3117643 ChemDiv3_000345 Oc1ccc(Br)cc1/C=N\CC2(CC3CC4CC(C3)CC2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P16 compound treatment 1.053 1.04 2.29 1.2 1.19 2.55 1.908 1.91169659666908 2.62338223117007 4.3113 0.9983 1350693 ChemDiv3_000346 Nc1ccc(CCc2nc3ccccc3[nH]2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P17 compound treatment 0.591 0.58 1.31 0.45 0.439 1.03 0.939 0.94269659666908 1.84947311706854 2.4192 0.9718 1509469 ChemDiv3_000347 CCN(CC)C(=O)c1cc(nc2ccccc12)c3cc(C(=O)N(CC)CC)c4ccccc4n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P18 compound treatment 0.556 0.545 1.23 0.563 0.552 1.3 0.556 0.55969659666908 1.09806677239717 2.0933 0.9976 3019852 ChemDiv3_000348 O/N=C(\Cn1cncn1)/c2ccc(Cl)cc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P19 compound treatment 0.056 0.0448 0.1 -0.267 -0.278 -0.65 -0.222 -0.21830340333092 -0.428288674480953 -0.566 -0.7187 1127886 ChemDiv3_000349 C(Cc1nc2ccccc2o1)Cc3nc4ccccc4o3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P20 compound treatment -0.857 -0.868 -1.96 -0.524 -0.535 -1.26 -2.458 -2.45430340333092 -4.81508916190961 -4.6359 -0.8669 1524725 ChemDiv3_000350 COC(=O)c1cccc(n1)C(=O)Nc2cnc3ccccc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P21 compound treatment -0.588 -0.599 -1.35 -0.556 -0.567 -1.33 -0.475 -0.47130340333092 -0.924648479185537 -2.0831 -0.9869 1740437 ChemDiv3_000351 OC(CNCc1ccccc1)C2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P22 compound treatment -0.2 -0.211 -0.48 0.176 0.165 0.39 1.704 1.70769659666908 2.5114338238767 1.3998 0.5414 3019853 ChemDiv3_000352 Brc1ccc(cc1)S(=O)(=O)/N=C(\Oc2ccccc2)/c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P23 mock treatment 0.353 0.342 0.77 0.286 0.275 0.65 0.376 0.37969659666908 0.744925409366244 1.249 0.9973 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2001 P24 mock treatment -2.68 -2.69 -6.07 -2.12 -2.13 -5.01 -2.567 -2.56330340333092 -5.02893587618945 -9.2994 -0.9958 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A01 compound treatment -0.789 -0.8 -1.8 -0.692 -0.703 -1.65 -1.968 -1.96430340333092 -3.85375989588097 -4.2205 -0.9246 3117644 ChemDiv3_000353 Brc1ccc(cc1)S(=O)(=O)NC(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A02 compound treatment -0.818 -0.829 -1.87 -1.733 -1.74 -4.1 -1.956 -1.95230340333092 -3.83021713834557 -5.6586 -0.9566 1625003 ChemDiv3_000354 NS(=O)(=O)c1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A03 compound treatment -2.125 -2.14 -4.82 -1.231 -1.24 -2.92 -1.129 -1.12530340333092 -2.20772876486458 -5.7409 -0.9491 1914243 ChemDiv3_000355 O=C(Oc1ccc2ccccc2c1)/C=C/c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A04 compound treatment -1.143 -1.15 -2.6 -0.154 -0.165 -0.39 2.516 2.51969659666908 2.88678647639773 -0.0589 -0.0151 1922486 ChemDiv3_000356 O=C/1NC(=S)S\C1=C\Nc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A05 compound treatment -0.087 -0.0982 -0.22 -0.923 -0.934 -2.2 -1.654 -1.65030340333092 -3.23772440703812 -3.2651 -0.8332 1148913 ChemDiv3_000357 CC(C)(C)NC(=O)c1ccc2C(=O)c3ccccc3-c4onc1c42 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A06 compound treatment 0.5 0.489 1.1 1.833 1.82 3.07 2.413 2.41669659666908 2.84809563442254 4.0554 0.9359 1082370 ChemDiv3_000358 NCCSC1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A07 compound treatment 0.043 0.0318 0.07 -0.143 -0.154 -0.36 0.775 0.77869659666908 1.52772209741814 0.7149 0.4549 1561720 ChemDiv3_000359 Cc1ccc2nc(cc(C(=O)Nc3ccccc3)c2c1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A08 compound treatment -0.529 -0.54 -1.22 -1.0 -1.01 -2.38 -1.636 -1.63230340333092 -3.20241027073503 -3.9245 -0.9411 1739494 ChemDiv3_000360 CC(=O)Nc1c(N)c2ccccc2oc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A09 compound treatment 0.2 0.189 0.43 -0.143 -0.154 -0.36 0.237 0.24069659666908 0.472221801247916 0.3098 0.4236 1726014 ChemDiv3_000361 C(CN1CCN(CC1)C(c2ccccc2)c3ccccc3)Cc4c[nH]c5ccccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A10 compound treatment -1.263 -1.27 -2.87 -1.154 -1.16 -2.74 -1.379 -1.37530340333092 -2.69820288018531 -4.7977 -0.9996 1003179 ChemDiv3_000362 COc1ccc(cc1)C(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A11 compound treatment -0.474 -0.485 -1.09 -0.786 -0.797 -1.87 -0.71 -0.70630340333092 -1.38569414758703 -2.5133 -0.9763 1574213 ChemDiv3_000363 COc1ccc(cc1)S(=O)(=O)NC2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A12 compound treatment -0.75 -0.761 -1.72 -0.5 -0.511 -1.2 -1.65 -1.64630340333092 -3.22987682119299 -3.5488 -0.9219 3117645 ChemDiv3_000364 COc1ccc(/C=N/c2ccc(cc2)C(=O)N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A13 compound treatment 0.333 0.322 0.73 0.462 0.451 1.06 -0.49 -0.48630340333092 -0.954076926104781 0.4811 0.3004 3019887 ChemDiv3_000365 O/N=C(/c1ccccc1)\c2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A14 compound treatment -0.476 -0.487 -1.1 -1.643 -1.65 -3.89 -1.812 -1.80830340333092 -3.54770404792083 -4.9282 -0.9163 1478079 ChemDiv3_000366 Fc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A15 compound treatment -0.533 -0.544 -1.23 0.0 -0.0106 -0.02 -1.0 -0.99630340333092 -1.95464412135908 -1.8511 -0.8021 3117646 ChemDiv3_000367 Cn1c2ccc(/N=C/c3ccccc3O)cc2c4nc5ccccc5nc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A16 compound treatment 0.286 0.275 0.62 0.083 0.0724 0.17 0.375 0.37869659666908 0.742963512904961 0.885 0.901 1190781 ChemDiv3_000368 Cc1c(N=c2c(=O)c3ccccc3c2=O)c(=O)n(c4ccccc4)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A17 compound treatment -0.545 -0.556 -1.25 -0.625 -0.636 -1.5 -1.817 -1.81330340333092 -3.55751353022724 -3.641 -0.8973 3019890 ChemDiv3_000369 CCOC(=O)n1c(=S)oc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A18 compound treatment -0.077 -0.0882 -0.2 -0.545 -0.556 -1.31 -0.522 -0.51830340333092 -1.01685761286584 -1.4564 -0.8732 1644186 ChemDiv3_000370 CCOC(=O)COc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A19 compound treatment -0.522 -0.533 -1.2 -1.0 -1.01 -2.38 -0.689 -0.68530340333092 -1.34449432190009 -2.8427 -0.9527 3117647 ChemDiv3_000371 COc1cccc(/C=N/c2cccc(NC(=O)c3ccc(F)cc3)c2)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A20 compound treatment -0.467 -0.478 -1.08 -0.5 -0.511 -1.2 -1.864 -1.86030340333092 -3.64972266390754 -3.4229 -0.8577 1428551 ChemDiv3_000372 CCCC1(CCC2(CC1)c3ccc(C#N)cc3)CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A21 compound treatment -0.118 -0.129 -0.29 -0.714 -0.725 -1.7 -1.654 -1.65030340333092 -3.23772440703812 -3.0215 -0.8232 3019912 ChemDiv3_000373 CC(C(=O)c1ccccc1)[n+]2ccc3ccccc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A22 compound treatment 0.471 0.46 1.04 0.385 0.374 0.88 0.465 0.46869659666908 0.919534194420426 1.6378 0.9976 3117648 ChemDiv3_000374 Cc1cccc(NC(=O)CN2C(=O)/C(=N\N)/c3ccccc23)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A23 mock treatment 0.444 0.433 0.98 0.333 0.322 0.76 0.09 0.0936965966690804 0.183823021439324 1.1073 0.8863 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 A24 mock treatment 0.267 0.256 0.58 0.143 0.132 0.31 -0.007 -0.00330340333091962 -0.00648093530512148 0.509 0.7766 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B01 compound treatment -1.133 -1.14 -2.58 -1.133 -1.14 -2.69 -1.454 -1.45030340333092 -2.84534511478153 -4.685 -0.9992 3117649 ChemDiv3_000375 CCOC(=O)c1ccc(/N=C/c2ccc3OCOc3c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B02 compound treatment 0.118 0.107 0.24 -0.6 -0.611 -1.44 -1.229 -1.22530340333092 -2.40391841099287 -2.0782 -0.7394 1617961 ChemDiv3_000376 CC(C)OC(=O)CN1C(=O)c2ccc(cc2C1=O)C(=O)OC(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B03 compound treatment 0.278 0.267 0.6 0.2 0.189 0.45 -0.122 -0.11830340333092 -0.232099028352659 0.4705 0.6004 1656957 ChemDiv3_000377 CC1(CN2CN3C1)C(=O)C(C2)(C3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B04 compound treatment -0.769 -0.78 -1.76 -0.667 -0.678 -1.59 -2.021 -2.01730340333092 -3.95774040832896 -4.2206 -0.9146 3117650 ChemDiv3_000378 COc1ccc(/C=C/2\C(C)CCC(C)(C(C)C)C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B05 compound treatment 0.071 0.0598 0.13 0.077 0.0664 0.16 -0.123 -0.11930340333092 -0.234060924813942 0.0329 0.1055 1688345 ChemDiv3_000379 Oc1nc2SCCCn2c(=O)c1Cc3cc(Cl)cc(Cl)c3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B06 compound treatment 0.25 0.239 0.54 2.636 2.63 3.49 3.301 3.30469659666908 3.12680926946435 4.1331 0.8758 3020471 ChemDiv3_000380 COc1ccc(cc1)c2c(C)s/c(=N\c3ccc(C)cc3)/n2CC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B07 compound treatment -0.25 -0.261 -0.59 -0.333 -0.344 -0.81 -0.337 -0.33330340333092 -0.653906767528491 -1.1841 -0.9911 1735047 ChemDiv3_000381 CC(=O)Oc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccc3ccccc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B08 compound treatment 0.417 0.406 0.91 0.2 0.189 0.45 0.408 0.41169659666908 0.807706096127298 1.2517 0.9635 3020472 ChemDiv3_000382 COc1ccc(/N=C/c2cn(nc2c3ccccc3)c4ccccc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B09 compound treatment 0.364 0.353 0.8 0.182 0.171 0.4 0.523 0.52669659666908 1.03332418917484 1.2886 0.9441 3020473 ChemDiv3_000383 CN(C)c1ccc(/C=N/c2cc(Br)c3OCCOc3c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B10 compound treatment 0.357 0.346 0.78 0.154 0.143 0.34 1.829 1.83269659666908 2.58175918423476 2.1354 0.7857 3020474 ChemDiv3_000384 O=C1NC(=O)C(=Cc2ccc(o2)c3ccccc3)C(=O)N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B11 compound treatment 0.583 0.572 1.29 0.4 0.389 0.92 1.285 1.28869659666908 2.22543494025645 2.5579 0.937 3117651 ChemDiv3_000385 C(CSc1nc2ccccc2n1CCOc3ccccc3)Oc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B12 compound treatment 0.059 0.0478 0.11 0.133 0.122 0.29 -0.237 -0.23330340333092 -0.457717121400197 -0.0358 -0.0648 3020475 ChemDiv3_000386 Clc1ccc(/C=C/2\SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B13 compound treatment -0.8 -0.811 -1.83 -1.0 -1.01 -2.38 -1.886 -1.88230340333092 -3.69288438605576 -4.5603 -0.9586 3117652 ChemDiv3_000387 CN1/C(=C\2/SC(=S)N(C2=O)c3ccccc3)/Sc4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B14 compound treatment -0.25 -0.261 -0.59 -1.0 -1.01 -2.38 -2.423 -2.41930340333092 -4.7464227857647 -4.4528 -0.8337 1709090 ChemDiv3_000388 CC(C)(C)NC(=S)NC(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B15 compound treatment -0.762 -0.773 -1.74 -0.882 -0.893 -2.1 -1.87 -1.86630340333092 -3.66149404267524 -4.3325 -0.9488 1222580 ChemDiv3_000389 C(n1ccc2ccccc12)C3(OCCO3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B16 compound treatment -0.533 -0.544 -1.23 -0.385 -0.396 -0.93 -2.805 -2.80130340333092 -5.49586723397479 -4.4185 -0.7742 3020476 ChemDiv3_000390 Cn1c[n+](C)cc1C(O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B17 compound treatment -0.286 -0.297 -0.67 -0.143 -0.154 -0.36 -0.737 -0.73330340333092 -1.43866535204167 -1.4259 -0.8761 3117653 ChemDiv3_000391 C(=N/c1ccc2ccccc2c1)\c3ccncc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B18 compound treatment -0.75 -0.761 -1.72 -1.0 -1.01 -2.38 -1.283 -1.27930340333092 -2.50986081990215 -3.8122 -0.9878 3117654 ChemDiv3_000392 CC1(C)Cc2ccccc2/C(=N/c3nc(cs3)c4ccccc4)/N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B19 compound treatment 0.357 0.346 0.78 0.417 0.406 0.96 0.497 0.50069659666908 0.98231488118148 1.5692 0.9951 1338386 ChemDiv3_000393 CCC1(CC2CC3(O)CC(O)(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B20 compound treatment -0.462 -0.473 -1.07 -0.727 -0.738 -1.74 -1.887 -1.88330340333092 -3.69484628251705 -3.7508 -0.889 1917487 ChemDiv3_000394 CC(/N=C/c1c(O)ccc2ccccc12)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B21 compound treatment -0.333 -0.344 -0.78 -0.75 -0.761 -1.79 -1.689 -1.68530340333092 -3.30639078318303 -3.3899 -0.8831 3117655 ChemDiv3_000395 S=C/1OC(=C\C1=C/N2CCCCC2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B22 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 2.813 2.81669659666908 2.98787052934934 1.8965 0.6311 3020477 ChemDiv3_000396 Cc1c(/N=C/2\SCC(=O)N2/N=C\c3ccc(Br)cc3)c(=O)n(c4ccccc4)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B23 mock treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.201 0.20469659666908 0.40159352864173 0.3214 0.7291 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 B24 mock treatment 0.346 0.335 0.75 0.304 0.293 0.69 0.438 0.44169659666908 0.866562989965787 1.3346 0.9956 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C01 compound treatment -0.4 -0.411 -0.93 2.5 2.49 3.43 2.177 2.18069659666908 2.75105401518232 3.0363 0.6752 3117656 ChemDiv3_000397 O/N=C\1/C(=O)N(CC(=O)Nc2ccccc2)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C02 compound treatment 0.133 0.122 0.27 0.091 0.0804 0.19 -1.505 -1.50130340333092 -2.94540183430696 -1.4328 -0.4834 1329935 ChemDiv3_000398 O=C1N(CCC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C03 compound treatment -0.824 -0.835 -1.88 -0.692 -0.703 -1.65 -1.695 -1.69130340333092 -3.31816216195072 -3.9569 -0.9517 3020478 ChemDiv3_000399 Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C04 compound treatment 0.231 0.22 0.5 0.182 0.171 0.4 0.142 0.14569659666908 0.285841637426036 0.6839 0.9772 3117657 ChemDiv3_000400 Cc1cc(C)c2nc(NC(=O)c3ccc(C#N)cc3)sc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C05 compound treatment -0.111 -0.122 -0.28 -0.071 -0.0816 -0.19 -0.365 -0.36130340333092 -0.708839868444414 -0.679 -0.8658 1721945 ChemDiv3_000401 Cc1ccc2c(=O)c(coc2c1)C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C06 compound treatment 0.4 0.389 0.88 0.692 0.681 1.6 0.18 0.18369659666908 0.360393702954788 1.6396 0.8805 1169311 ChemDiv3_000402 OC(=O)CSC1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C07 compound treatment 0.385 0.374 0.84 2.3 2.29 3.34 2.527 2.53069659666908 2.89079938803354 4.0841 0.9081 3117658 ChemDiv3_000403 COc1ccc(/C=C/2\CCCC3=C2NC(=S)NC3c4ccc(OC)cc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C08 compound treatment -0.231 -0.242 -0.55 0.7 0.689 1.62 0.867 0.87069659666908 1.70821657185617 1.6075 0.6648 1345307 ChemDiv3_000404 Cc1cc2nc(SCCN3CCCC3)[nH]c2cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C09 compound treatment 0.25 0.239 0.54 0.273 0.262 0.62 0.428 0.43169659666908 0.846944025352957 1.1562 0.9813 3117659 ChemDiv3_000405 Cc1sc(/N=C/c2ccccc2O)c(C#N)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C10 compound treatment 0.238 0.227 0.51 -0.059 -0.0696 -0.16 1.838 1.84169659666908 2.58660641258592 1.6941 0.6413 1625198 ChemDiv3_000406 COc1ccc(cc1OC)c2cnn(c2N)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C11 compound treatment 0.333 0.322 0.73 0.2 0.189 0.45 0.206 0.20969659666908 0.411403010948145 0.9136 0.9662 1460903 ChemDiv3_000407 Cc1ccc(NS(=O)(=O)c2cccc(c2)C(=O)Nc3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C12 compound treatment -0.529 -0.54 -1.22 -0.929 -0.94 -2.21 -0.962 -0.95830340333092 -1.88009205583033 -3.0646 -0.9738 3020479 ChemDiv3_000408 Fc1ccccc1/C=N/c2cccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C13 compound treatment -1.75 -1.76 -3.97 -1.133 -1.14 -2.69 -1.218 -1.21430340333092 -2.38233754991876 -5.2206 -0.975 1489098 ChemDiv3_000409 CN1C2CCC1CC(C2)OC(=O)CCN3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C14 compound treatment -0.067 -0.0782 -0.18 -0.444 -0.455 -1.07 -1.467 -1.46330340333092 -2.87084976877821 -2.3766 -0.7745 3117660 ChemDiv3_000410 CC(=O)NC1C(O)C(O)C(CO)OC1OCCOc2ccc(Cl)cc2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C15 compound treatment -0.442 -0.453 -1.02 -1.286 -1.3 -3.05 -1.739 -1.73530340333092 -3.40448560624717 -4.3164 -0.9216 3020480 ChemDiv3_000411 Fc1ccccc1/C=C\2/SC(=O)N(CN3CCCCC3)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C16 compound treatment -0.643 -0.654 -1.47 -0.545 -0.556 -1.31 -1.302 -1.29830340333092 -2.54713685266653 -3.0765 -0.9553 3117661 ChemDiv3_000412 Cc1cs/c(=N\c2ccccc2)/n1CC(=O)c3ccc(C)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C17 compound treatment -0.476 -0.487 -1.1 -0.389 -0.4 -0.94 -1.418 -1.41430340333092 -2.77471684217535 -2.7787 -0.8881 1338722 ChemDiv3_000413 O=c1oc2ccccc2n1CNc3ccccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C18 compound treatment -0.933 -0.944 -2.13 -1.214 -1.22 -2.88 -2.532 -2.52830340333092 -4.96026950004454 -5.7558 -0.9408 3117662 ChemDiv3_000414 CCOc1ccc(cc1)[n+]2c(cn3CCCc32)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C19 compound treatment -0.167 -0.178 -0.4 -0.1 -0.111 -0.26 -0.376 -0.37230340333092 -0.730420729518526 -0.8038 -0.9205 3117663 ChemDiv3_000415 CC(C)C1(C)N=C(NC1=O)c2ncccc2C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C20 compound treatment -0.846 -0.857 -1.93 -0.286 -0.297 -0.7 -1.107 -1.10330340333092 -2.16456704271635 -2.768 -0.9276 3020481 ChemDiv3_000416 CC(=C)C(=O)Nc1ccc(O)c(c1)c2nc3ccccc3[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C21 compound treatment -0.533 -0.544 -1.23 -1.333 -1.34 -3.16 -1.725 -1.72130340333092 -3.37701905578921 -4.4828 -0.9368 3117664 ChemDiv3_000417 CC(C(=O)c1ccccc1)[n+]2cccc(C)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C22 compound treatment 0.188 0.177 0.4 0.133 0.122 0.29 0.058 0.0616965966690804 0.12104233467827 0.4663 0.9207 3020482 ChemDiv3_000418 N/C(=N\O)/C[n+]1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C23 mock treatment -0.421 -0.432 -0.97 -0.091 -0.102 -0.24 0.117 0.12069659666908 0.236794225893963 -0.5637 -0.5469 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 C24 mock treatment 0.333 0.322 0.73 0.143 0.132 0.31 0.154 0.15769659666908 0.309384394961432 0.7773 0.9167 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D01 compound treatment -1.875 -1.89 -4.25 -3.611 -3.62 -8.52 -2.887 -2.88330340333092 -5.65674274379999 -10.6394 -0.9607 3117665 ChemDiv3_000419 Brc1ccc(/C=N\C2C3CC4CC(C3)CC2C4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D02 compound treatment -0.733 -0.744 -1.68 -0.5 -0.511 -1.2 -1.651 -1.64730340333092 -3.23183871765427 -3.5278 -0.9201 1642252 ChemDiv3_000420 CC(C(CC(=O)O)C(=O)O)c1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D03 compound treatment -0.722 -0.733 -1.65 -0.765 -0.776 -1.82 0.02 0.0236965966690804 0.0464902691495179 -1.9807 -0.8045 1348263 ChemDiv3_000421 CC(C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D04 compound treatment -1.625 -1.64 -3.69 -0.933 -0.944 -2.22 -2.441 -2.43730340333092 -4.7817369220678 -6.1716 -0.9592 1509351 ChemDiv3_000422 COc1ccc(cc1OC)C(=O)Nc2ccc3C(=O)N(C)C(=O)c3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D05 compound treatment -0.211 -0.222 -0.5 -0.062 -0.0726 -0.17 -0.23 -0.22630340333092 -0.443983846171217 -0.644 -0.9325 3020483 ChemDiv3_000423 CCN1C(=O)C(=Cc2ccc(cc2)N(C)C)C(=O)N(CC)C1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D06 compound treatment -0.765 -0.776 -1.75 -0.294 -0.305 -0.72 -0.953 -0.94930340333092 -1.86243498767878 -2.4991 -0.9417 3117666 ChemDiv3_000424 CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(o2)c3ccccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D07 compound treatment -0.1 -0.111 -0.25 -0.684 -0.695 -1.63 0.961 0.96469659666908 1.89263483921676 0.0046 0.0018 1529711 ChemDiv3_000425 Oc1cc2ccccc2cc1C(=O)Nc3ccccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D08 compound treatment -0.111 -0.122 -0.28 0.056 0.0454 0.11 0.12 0.12369659666908 0.242679915277812 0.0428 0.112 3117667 ChemDiv3_000426 CN(C)c1ccc(cc1)c2cccc([o+]2)c3ccc(cc3)N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D09 compound treatment 4.333 4.32 3.83 2.333 2.32 3.36 1.069 1.07269659666908 2.03714051981923 5.3257 0.9709 3020484 ChemDiv3_000427 Nc1nc2ccc(cc2s1)c3nc4ccccc4o3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D10 compound treatment 0.476 0.465 1.05 0.526 0.515 1.21 0.665 0.66869659666908 1.31191348667701 2.0624 0.9958 3117668 ChemDiv3_000428 Cn1c(c(/C=C\2/C(=O)Oc3ccccc3C2=O)c4ccccc14)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D11 compound treatment 0.059 0.0478 0.11 0.286 0.275 0.65 0.215 0.21869659666908 0.429060079099691 0.684 0.8719 3020485 ChemDiv3_000429 CCC1SC2=NCN(CN2C1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D12 compound treatment 0.208 0.197 0.44 0.429 0.418 0.98 0.291 0.29469659666908 0.578164210157194 1.1582 0.9457 1918348 ChemDiv3_000430 COc1ccc(/C=C/2\SC(=S)N(CC(=O)Nc3ccccc3)C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D13 compound treatment -2.158 -2.17 -4.89 -3.895 -3.91 -9.19 -5.264 -5.26030340333092 -10.3201706322695 -14.0858 -0.961 3117669 ChemDiv3_000431 CCN1/C(=C\2/SC(=S)NC2=O)/Sc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D14 compound treatment -1.045 -1.06 -2.38 -2.267 -2.28 -5.36 -3.184 -3.18030340333092 -6.23942599280102 -8.0702 -0.9426 1556840 ChemDiv3_000432 Cc1ccc(NC(=S)NC(=O)C2(CC3CC4C2)CC(C3)CC4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D15 compound treatment -1.684 -1.7 -3.82 -1.632 -1.64 -3.86 -2.441 -2.43730340333092 -4.7817369220678 -7.1978 -0.9944 1257795 ChemDiv3_000433 O=C1CSC(N1CCc2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D16 compound treatment -2.222 -2.23 -5.03 -1.824 -1.83 -4.32 -4.033 -4.02930340333092 -7.90507608843024 -9.9619 -0.9655 3020486 ChemDiv3_000434 C[n+]1cc(ccc1/C=N/O)C(=O)NCCC[N+]2(C)CCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D17 compound treatment -0.704 -0.715 -1.61 -0.625 -0.636 -1.5 0.853 0.85669659666908 1.68075002139821 -0.8236 -0.2976 1486295 ChemDiv3_000435 C1CCc2c(C1)c(nc3ccc4ccccc4c23)c5cccnc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D18 compound treatment -1.286 -1.3 -2.92 -0.476 -0.487 -1.14 -1.496 -1.49230340333092 -2.92774476615542 -4.0393 -0.9409 3117670 ChemDiv3_000436 Cc1cc2CC(C)(C)N/C(=N\c3ccccc3)/c2cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D19 compound treatment -0.5 -0.511 -1.15 -1.143 -1.15 -2.71 -1.772 -1.76830340333092 -3.46922818946951 -4.235 -0.9302 1377733 ChemDiv3_000437 OC(=O)C1(CC2CC3C1)CC(C2)C3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D20 compound treatment -0.526 -0.537 -1.21 -0.684 -0.695 -1.63 -1.763 -1.75930340333092 -3.45157112131796 -3.6352 -0.9074 1712241 ChemDiv3_000438 CCOc1ccc(Nc2nc3cc(C)ccc3cc2C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D21 compound treatment -1.105 -1.12 -2.52 -0.944 -0.955 -2.25 -1.262 -1.25830340333092 -2.46866099421521 -4.1744 -0.9988 3020487 ChemDiv3_000439 N/C=C/1\C=C(OC1=S)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D22 compound treatment 0.111 0.0998 0.23 0.167 0.156 0.37 0.051 0.0546965966690804 0.107309059449289 0.4043 0.9097 3117671 ChemDiv3_000440 Cc1cccc(Nc2nc3ccccn3c(=O)c2/C=N/c4cccc(C)c4)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D23 mock treatment -0.187 -0.198 -0.45 0.176 0.165 0.39 0.161 0.16469659666908 0.323117670190412 0.1533 0.2272 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 D24 mock treatment 0.222 0.211 0.48 0.176 0.165 0.39 0.347 0.35069659666908 0.688030411989039 0.8963 0.9718 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E01 compound treatment -0.889 -0.9 -2.03 -1.357 -1.37 -3.22 -2.672 -2.66830340333092 -5.23493500462415 -6.0513 -0.9352 3020488 ChemDiv3_000441 O=C/1NC(=S)N\C1=C/c2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E02 compound treatment -0.1 -0.111 -0.25 -0.6 -0.611 -1.44 -1.042 -1.03830340333092 -2.03704377273296 -2.1501 -0.8583 1159657 ChemDiv3_000442 CC1SC(=NC1(O)C2(CC3CC4CC(C3)C2)C4)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E03 compound treatment -0.769 -0.78 -1.76 0.182 0.171 0.4 -0.581 -0.57730340333092 -1.13260950408153 -1.4364 -0.6743 1407431 ChemDiv3_000443 Cc1ccc(NC(=O)c2cccc(Oc3ccc(C#N)cc3)c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E04 compound treatment -0.643 -0.654 -1.47 -0.212 -0.223 -0.52 -1.102 -1.09830340333092 -2.15475756040994 -2.3977 -0.9004 1509204 ChemDiv3_000444 COC(=O)C(C)Nc1cccc(Br)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E05 compound treatment -2.045 -2.06 -4.63 -2.143 -2.15 -5.07 -3.603 -3.59930340333092 -7.06146061007857 -9.6778 -0.9826 3117672 ChemDiv3_000445 O=C(/C=C/c1ccco1)/C=C/c2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E06 compound treatment 0.15 0.139 0.31 -0.5 -0.511 -1.2 0.583 0.58669659666908 1.15103797685181 0.1517 0.0896 1168228 ChemDiv3_000446 CNC1(CC2CC3CC(S)(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E07 compound treatment -0.2 -0.211 -0.48 -0.5 -0.511 -1.2 -0.99 -0.98630340333092 -1.93502515674625 -2.0855 -0.8963 3117673 ChemDiv3_000447 OC(=O)CCC(=O)N1N=C/2C(CCC\C2=C/c3ccc(F)cc3)C1c4ccc(F)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E08 compound treatment -0.182 -0.193 -0.44 -0.187 -0.198 -0.46 0.137 0.14069659666908 0.276032155119622 -0.3604 -0.5192 1139169 ChemDiv3_000448 C1CCN(CC1)Sc2nc3ccccc3[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E09 compound treatment -0.13 -0.141 -0.32 -1.286 -1.3 -3.05 -3.023 -3.01930340333092 -5.92356066253447 -5.3647 -0.8043 1916119 ChemDiv3_000449 Brc1ccc(cc1)C(=O)COC(=O)c2ccc(Br)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E10 compound treatment -0.375 -0.386 -0.87 -0.417 -0.428 -1.01 -0.707 -0.70330340333092 -1.37980845820318 -1.8799 -0.9809 3020489 ChemDiv3_000450 Oc1ccc(Br)cc1/C=N/c2cc3OCCOc3cc2Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E11 compound treatment 0.5 0.489 1.1 0.563 0.552 1.3 0.646 0.64969659666908 1.27463745391264 2.1224 0.9974 3117674 ChemDiv3_000451 NC(=S)NC(=O)/C=C/c1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E12 compound treatment -0.75 -0.761 -1.72 -0.625 -0.636 -1.5 -1.38 -1.37630340333092 -2.7001647766466 -3.4128 -0.9664 3020490 ChemDiv3_000452 Fc1ccc(/N=C/c2ccccc2F)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E13 compound treatment 0.063 0.0518 0.12 0.286 0.275 0.65 -0.611 -0.60730340333092 -1.19146639792002 -0.2464 -0.181 1516214 ChemDiv3_000453 CN(Cc1ccccc1)C(=O)CN2CCCC2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E14 compound treatment 0.611 0.6 1.35 0.933 0.922 2.17 0.551 0.55469659666908 1.08825729009076 2.6617 0.9579 1022614 ChemDiv3_000454 OCCNC(=O)COc1ccc(Cl)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E15 compound treatment -0.267 -0.278 -0.63 -0.182 -0.193 -0.45 -0.076 -0.0723034033309196 -0.141851791133644 -0.7055 -0.897 3117675 ChemDiv3_000455 Cc1ccc(cc1)c2cs/c(=N/C(=O)Nc3ccccc3)/[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E16 compound treatment -0.067 -0.0782 -0.18 0.0 -0.0106 -0.02 -0.17 -0.16630340333092 -0.326270058494241 -0.3045 -0.8193 3020491 ChemDiv3_000456 Clc1ccc(cc1Cl)c2cnc3CCCn23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E17 compound treatment -0.227 -0.238 -0.54 -0.2 -0.211 -0.5 -2.079 -2.07530340333092 -4.07153040308337 -2.9467 -0.7123 3117676 ChemDiv3_000457 CCSc1nnc(NC(=O)/C=C/c2ccccc2)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E18 compound treatment 0.222 0.211 0.48 0.0 -0.0106 -0.02 -0.143 -0.13930340333092 -0.273298854039601 0.1022 0.1862 1523604 ChemDiv3_000458 CC(C)C1CCC(C)CC1OCC(O)C[N+]2(C)CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E19 compound treatment -0.3 -0.311 -0.7 -0.571 -0.582 -1.37 -1.291 -1.28730340333092 -2.52555599159242 -2.653 -0.8973 3020492 ChemDiv3_000459 O=C(/C=C\1/Nc2ccccc2NC1=O)c3cccc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E20 compound treatment 0.45 0.439 0.99 -0.067 -0.0776 -0.18 -0.039 -0.0353034033309196 -0.0692616220661755 0.4257 0.4222 3117677 ChemDiv3_000460 c1ccc2[nH]c(nc2c1)c3nc4ccccc4s3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E21 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.807 -0.80330340333092 -1.57599810433147 -0.8204 -0.5171 3020493 ChemDiv3_000461 O=C1N(C(=O)C(=Cc2ccccc2)C(=O)N1c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E22 compound treatment -0.625 -0.636 -1.43 -0.692 -0.703 -1.65 -0.875 -0.87130340333092 -1.70940706369871 -2.7691 -0.9973 1013141 ChemDiv3_000462 C[n+]1cccc(c1)C(=O)NO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E23 mock treatment 0.389 0.378 0.85 0.533 0.522 1.23 0.109 0.11269659666908 0.221099054203699 1.3289 0.8792 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 E24 mock treatment 0.438 0.427 0.96 0.353 0.342 0.81 0.245 0.24869659666908 0.487916972938179 1.3022 0.9673 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F01 compound treatment 0.429 0.418 0.94 0.357 0.346 0.81 0.122 0.12569659666908 0.246603708200378 1.1566 0.911 1512742 ChemDiv3_000463 CN(C)CCNC(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F02 compound treatment 0.0 -0.0112 -0.03 -0.333 -0.344 -0.81 -2.192 -2.18830340333092 -4.29322470320834 -2.9599 -0.6775 1734477 ChemDiv3_000464 O=c1n(Cc2ccccc2)c3ccccc3n1Cc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F03 compound treatment -0.278 -0.289 -0.65 -0.385 -0.396 -0.93 -1.429 -1.42530340333092 -2.79629770324946 -2.528 -0.8376 3117678 ChemDiv3_000465 CCN(CC)C(=S)Sc1ncnc2sc3CCCCc3c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F04 compound treatment -0.286 -0.297 -0.67 -0.385 -0.396 -0.93 -2.179 -2.17530340333092 -4.26772004921166 -3.388 -0.7667 3020494 ChemDiv3_000466 COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c3ccccc3F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F05 compound treatment -0.267 -0.278 -0.63 -0.067 -0.0776 -0.18 -0.354 -0.35030340333092 -0.687259007370301 -0.8642 -0.9115 3020545 ChemDiv3_000467 C=CCN1C(=O)NC(=O)/C(=C/c2ccco2)/C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F06 compound treatment 0.077 0.0658 0.15 -0.083 -0.0936 -0.22 -0.248 -0.24430340333092 -0.47929798247431 -0.3182 -0.5807 1529101 ChemDiv3_000468 Clc1ccc(NC(NC(=O)c2ccccc2)C(=O)c3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F07 compound treatment -1.167 -1.18 -2.66 -1.429 -1.44 -3.39 -1.419 -1.41530340333092 -2.77667873863663 -5.0916 -0.9941 1408295 ChemDiv3_000469 Clc1ccc(OCC(=O)CC(=O)c2ccc(Cl)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F08 compound treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 0.109 0.11269659666908 0.221099054203699 0.3459 0.7511 1428920 ChemDiv3_000470 Cc1cc(C)c(OCC(O)CNC(C)(C)C)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F09 compound treatment 0.5 0.489 1.1 2.545 2.53 3.45 2.746 2.74969659666908 2.96631197719424 4.3433 0.9271 1291361 ChemDiv3_000471 Nc1ccc(cc1)C(=O)OCc2nc3cc4ccccc4cc3[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F10 compound treatment 0.154 0.143 0.32 0.091 0.0804 0.19 -0.731 -0.72730340333092 -1.42689397327397 -0.5287 -0.3585 1234670 ChemDiv3_000472 CCOC(=O)c1oc2ccccc2c1CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F11 compound treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 -0.454 -0.45030340333092 -0.883448653498595 -0.6517 -0.7155 1627155 ChemDiv3_000473 CN1C(=O)C(O)N(C1=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F12 compound treatment 0.435 0.424 0.96 0.5 0.489 1.15 0.726 0.72969659666908 1.43158917081527 2.0428 0.9865 3020546 ChemDiv3_000474 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)O)C2=O)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F13 compound treatment -0.846 -0.857 -1.93 -0.417 -0.428 -1.01 -0.897 -0.89330340333092 -1.75256878584694 -2.7081 -0.9686 3117679 ChemDiv3_000475 CCN1/C(=C\2/SC(=S)N(CC=C)C2=O)/Sc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F14 compound treatment 0.077 0.0658 0.15 0.25 0.239 0.56 -0.713 -0.70930340333092 -1.39157983697088 -0.3926 -0.2602 3117681 ChemDiv3_000476 Cc1ccc(cc1)C2(CC3CC4CC(C3)(C2)C(=O)NC5=NCCS5)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F15 compound treatment 0.467 0.456 1.03 0.2 0.189 0.45 0.316 0.31969659666908 0.627211621689268 1.2126 0.9447 1673178 ChemDiv3_000477 COc1cc(cc(OC)c1OC)C2SC(C)C(=O)N2CCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F16 compound treatment 0.417 0.406 0.91 0.583 0.572 1.35 1.066 1.06969659666908 2.03427143361694 2.4801 0.9519 3117682 ChemDiv3_000478 COC(=O)/C=C/S(=O)(=O)c1ccc(NC(=O)C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F17 compound treatment 0.083 0.0718 0.16 0.083 0.0724 0.17 -0.295 -0.29130340333092 -0.571507116154608 -0.1381 -0.2235 1500308 ChemDiv3_000479 Cc1ccc2c(=O)cc(oc2c1)c3ccc(F)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F18 compound treatment 0.4 0.389 0.88 0.444 0.433 1.02 0.213 0.21669659666908 0.425136286177125 1.3401 0.9504 3020547 ChemDiv3_000480 CC(=C1C(=NN(C1=O)c2ccccc2)C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F19 compound treatment 0.2 0.189 0.43 0.273 0.262 0.62 0.173 0.17669659666908 0.346660427725808 0.8023 0.9712 1047176 ChemDiv3_000481 CCOC(=O)c1cc[nH]c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F20 compound treatment -0.083 -0.0942 -0.21 -0.077 -0.0876 -0.21 -0.631 -0.62730340333092 -1.23070432714568 -0.9521 -0.7522 3117683 ChemDiv3_000482 O=C1NC(=O)C(=Cc2cn(Cc3ccccc3)c4ccccc24)C(=O)N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F21 compound treatment -0.333 -0.344 -0.78 -0.583 -0.594 -1.4 -1.595 -1.59130340333092 -3.12197251582243 -3.0566 -0.8716 3020548 ChemDiv3_000483 c1cc2cc(oc2s1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F22 compound treatment -0.125 -0.136 -0.31 -0.154 -0.165 -0.39 -1.068 -1.06430340333092 -2.08805308072632 -1.6063 -0.7486 1488230 ChemDiv3_000484 COc1ccc(NC(=O)c2cc3cc(OC)ccc3oc2=N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F23 mock treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.027 0.0306965966690804 0.0602235443784985 0.2427 0.6215 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 F24 mock treatment 0.05 0.0388 0.09 0.059 0.0484 0.11 0.282 0.28569659666908 0.560507142005648 0.4399 0.7603 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G01 compound treatment 0.375 0.364 0.82 0.25 0.239 0.56 0.148 0.15169659666908 0.297613016193734 0.9705 0.9346 1360606 ChemDiv3_000485 CC(C)C(=O)Oc1cc(OC(=O)C(C)C)c2ccccc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G02 compound treatment -0.467 -0.478 -1.08 -0.333 -0.344 -0.81 -2.921 -2.91730340333092 -5.72344722348361 -4.3934 -0.7472 1922577 ChemDiv3_000486 Cc1[nH]c(=S)[nH]c1C2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G03 compound treatment -0.325 -0.336 -0.76 -0.429 -0.44 -1.03 -1.255 -1.25130340333092 -2.45492771898623 -2.4519 -0.8853 1463550 ChemDiv3_000487 Fc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G04 compound treatment -0.214 -0.225 -0.51 -0.091 -0.102 -0.24 -0.879 -0.87530340333092 -1.71725464954384 -1.4225 -0.7874 3020549 ChemDiv3_000488 COc1ccc(/C=C\2/SC(=S)N(C)C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G05 compound treatment -0.421 -0.432 -0.97 -0.812 -0.823 -1.94 -1.861 -1.85730340333092 -3.64383697452369 -3.7834 -0.8925 3117684 ChemDiv3_000489 O=C/1/C(=C/c2ccccn2)/CC\C1=C/c3ccccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G06 compound treatment -1.25 -1.26 -2.84 -1.467 -1.48 -3.48 -2.735 -2.73130340333092 -5.35853448168498 -6.7419 -0.9643 1021484 ChemDiv3_000490 O=C1CSC(N1Cc2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G07 compound treatment -0.154 -0.165 -0.37 -0.364 -0.375 -0.88 -0.718 -0.71430340333092 -1.40138931927729 -1.5328 -0.9034 1308794 ChemDiv3_000491 Nc1ncc(s1)c2cc3ccccc3oc2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G08 compound treatment -0.5 -0.511 -1.15 -1.091 -1.1 -2.59 -1.489 -1.48530340333092 -2.91401149092644 -3.8438 -0.9453 1604550 ChemDiv3_000492 CCN1CCCC1CNC(=O)c2cc(NC(=O)C)c(cc2OC)N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G09 compound treatment -1.412 -1.42 -3.21 -1.846 -1.86 -4.37 -2.714 -2.71030340333092 -5.31733465599804 -7.4437 -0.9804 3020550 ChemDiv3_000493 Cn/1cccc\c1=N\c2cccc[n+]2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G10 compound treatment -0.444 -0.455 -1.03 -0.389 -0.4 -0.94 -2.087 -2.08330340333092 -4.08722557477364 -3.4948 -0.8094 3020551 ChemDiv3_000494 Cc1ccc(/C=N/c2cccc(Cl)c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G11 compound treatment 0.263 0.252 0.57 0.462 0.451 1.06 -0.207 -0.20330340333092 -0.398860227561709 0.7106 0.5602 1452502 ChemDiv3_000495 Cc1cc(Nc2ccc(Cl)cc2)n3c4ccccc4nc3c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G12 compound treatment -1.333 -1.34 -3.03 -2.8 -2.81 -6.61 -3.439 -3.43530340333092 -6.73970959042817 -9.4578 -0.9538 1609352 ChemDiv3_000496 Nc1ccc2[nH]c(nc2c1)c3ccccc3c4nc5cc(N)ccc5[nH]4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G13 compound treatment 1.4 1.39 2.63 2.231 2.22 3.31 2.998 3.00169659666908 3.04406216011176 5.1839 0.9957 3117685 ChemDiv3_000497 Cc1ccc(NS(=O)(=O)c2cc(ccc2Br)C(=O)O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G14 compound treatment 0.333 0.322 0.73 -0.1 -0.111 -0.26 0.425 0.42869659666908 0.841058335969108 0.7542 0.6612 1253750 ChemDiv3_000498 COc1ccc(cc1)N(C2SC(=O)N(C2=O)c3ccccc3)C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G15 compound treatment 0.144 0.133 0.3 0.583 0.572 1.35 0.278 0.28169659666908 0.552659556160516 1.2694 0.8542 3020552 ChemDiv3_000499 Cc1nc2ccc3nc(NC(=O)c4ccccc4C)sc3c2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G16 compound treatment -0.462 -0.473 -1.07 -0.273 -0.284 -0.67 -0.616 -0.61230340333092 -1.20127588022643 -1.6945 -0.9742 3117686 ChemDiv3_000500 CCOc1ccc(cc1)[n+]2c(cn3CCCCCc32)c4ccc(OC)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G17 compound treatment 0.172 0.161 0.36 -0.167 -0.178 -0.42 -0.393 -0.38930340333092 -0.763772969360336 -0.4729 -0.5014 1162912 ChemDiv3_000501 CCc1ccc(cc1)c2nc3ccccc3c(=O)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G18 compound treatment -0.214 -0.225 -0.51 -0.231 -0.242 -0.57 -0.732 -0.72830340333092 -1.42885586973525 -1.4461 -0.893 1671355 ChemDiv3_000502 O=C(Oc1ccc2cc(OC(=O)c3ccccc3)ccc2c1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G19 compound treatment 0.0 -0.0112 -0.03 -0.364 -0.375 -0.88 -0.609 -0.60530340333092 -1.18754260499745 -1.2089 -0.8174 1168078 ChemDiv3_000503 COC(=O)C1=C(C)NC(=O)NC1c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G20 compound treatment -0.786 -0.797 -1.8 -0.357 -0.368 -0.86 -0.462 -0.45830340333092 -0.899143825188859 -2.0558 -0.9398 1591511 ChemDiv3_000504 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G21 compound treatment -1.222 -1.23 -2.78 -1.143 -1.15 -2.71 -1.648 -1.64430340333092 -3.22595302827042 -5.0341 -0.997 1660119 ChemDiv3_000505 CCOC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc3CCCCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G22 compound treatment 0.889 0.878 1.98 1.111 1.1 2.46 0.584 0.58769659666908 1.1529998733131 3.2272 0.9606 1447109 ChemDiv3_000506 CC(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G23 mock treatment 0.389 0.378 0.85 -0.167 -0.178 -0.42 0.368 0.37169659666908 0.729230237675981 0.6715 0.5612 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 G24 mock treatment 0.5 0.489 1.1 0.368 0.357 0.84 -0.386 -0.38230340333092 -0.750039694131355 0.6886 0.4369 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H01 compound treatment -0.895 -0.906 -2.04 -2.882 -2.89 -6.8 -3.474 -3.47030340333092 -6.80837596657307 -9.0388 -0.9186 1421806 ChemDiv3_000507 Nc1sc(c(Cc2ccccc2)c1C(=O)O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H02 compound treatment -0.875 -0.886 -2.0 -1.556 -1.57 -3.69 -2.419 -2.41530340333092 -4.73857519991957 -6.0168 -0.951 3020553 ChemDiv3_000508 Cc1ccc2n(CC=C)c(=O)n(CC=C)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H03 compound treatment -0.5 -0.511 -1.15 -0.5 -0.511 -1.2 -0.73 -0.72630340333092 -1.42493207681269 -2.1814 -0.9956 3117687 ChemDiv3_000509 Clc1ccccc1/C=C/C=N/c2ccc(cc2)N3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H04 compound treatment -3.222 -3.23 -7.29 -1.952 -1.96 -4.62 -4.313 -4.30930340333092 -8.45440709758946 -11.7543 -0.9731 1282292 ChemDiv3_000510 CC(C)CNP(=O)(OC1CC(C)CCC1C(C)C)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H05 compound treatment -0.759 -0.77 -1.74 -0.607 -0.618 -1.45 -1.815 -1.81130340333092 -3.55358973730468 -3.8928 -0.9239 3020554 ChemDiv3_000511 CN1C(=O)N(C)C(=O)C(=CNC2(CC3CC4CC(C3)C2)C4)C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H06 compound treatment -1.318 -1.33 -3.0 -0.731 -0.742 -1.74 -1.449 -1.44530340333092 -2.83553563247512 -4.3741 -0.9766 1916294 ChemDiv3_000512 O=C(NC(Sc1ncccn1)C(=O)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H07 compound treatment -0.792 -0.803 -1.81 -1.944 -1.95 -4.6 -3.34 -3.33630340333092 -6.54548184076116 -7.479 -0.9119 1433778 ChemDiv3_000513 OC(=O)CSc1nc2ccccc2o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H08 compound treatment -0.318 -0.329 -0.74 -0.053 -0.0636 -0.15 -0.842 -0.83830340333092 -1.64466448047638 -1.4643 -0.8088 1920143 ChemDiv3_000514 Sc1n[n+]2c(cc(nc2s1)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H09 compound treatment -0.316 -0.327 -0.74 -0.158 -0.169 -0.4 -0.229 -0.22530340333092 -0.442021949709934 -0.9099 -0.961 3020555 ChemDiv3_000515 Nc1cc(N)cc(c1)C(=O)OCN2C(=O)c3ccccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H10 compound treatment 0.0 -0.0112 -0.03 -0.133 -0.144 -0.34 -0.201 -0.19730340333092 -0.387088848794012 -0.433 -0.8419 3117688 ChemDiv3_000516 O=C(NCc1ccccc1)/C(=C\c2ccccc2)/NC(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H11 compound treatment -0.133 -0.144 -0.32 -0.214 -0.225 -0.53 -0.228 -0.22430340333092 -0.440060053248651 -0.7467 -0.9819 3117689 ChemDiv3_000517 CCN1/C(=C\2/N(C(=S)N(C)C2=O)c3ccccc3)/C=Cc4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H12 compound treatment -0.095 -0.106 -0.24 0.05 0.0394 0.09 0.427 0.43069659666908 0.844982128891674 0.4032 0.4566 1591023 ChemDiv3_000518 CC(=O)Nc1ccc(NS(=O)(=O)C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H13 compound treatment 0.037 0.0258 0.06 0.4 0.389 0.92 -0.142 -0.13830340333092 -0.271336957578318 0.4059 0.424 3020556 ChemDiv3_000519 CC/C(=C\c1sc2ccc(OC)cc2[n+]1CC)/SCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H14 compound treatment -0.045 -0.0562 -0.13 0.0 -0.0106 -0.02 -0.032 -0.0283034033309196 -0.055528346837195 -0.1195 -0.8509 1680898 ChemDiv3_000520 S=C(NC1CCCCC1)C2(CC3CC4CC(C3)CC2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H15 compound treatment 0.444 0.433 0.98 0.524 0.513 1.21 -0.03 -0.0263034033309196 -0.0516045539146291 1.2308 0.7923 1183680 ChemDiv3_000521 Clc1ccccc1NC(=O)c2cc3ccccc3oc2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H16 compound treatment -0.471 -0.482 -1.09 -0.263 -0.274 -0.64 -1.393 -1.38930340333092 -2.72566943064328 -2.5727 -0.8564 1868581 ChemDiv3_000522 Nc1cc(=O)[nH]c(SCC=C)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H17 compound treatment -0.407 -0.418 -0.94 -0.071 -0.0816 -0.19 -1.356 -1.35230340333092 -2.65307926157581 -2.1868 -0.7749 1530765 ChemDiv3_000523 CC(C)(O)C1(CC2CC3C1)CC(C2)(C3)C(C)(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H18 compound treatment 0.0 -0.0112 -0.03 0.318 0.307 0.72 -1.047 -1.04330340333092 -2.04685325503938 -0.7788 -0.3587 1142850 ChemDiv3_000524 CC1(C)CC(C)(O)P(=O)(O1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H19 compound treatment 0.095 0.0838 0.19 -0.5 -0.511 -1.2 -0.896 -0.89230340333092 -1.75060688938565 -1.5951 -0.7484 1258965 ChemDiv3_000525 COC(OC)(C(=O)c1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H20 compound treatment -0.667 -0.678 -1.53 -0.65 -0.661 -1.55 0.64 0.64369659666908 1.26286607514494 -1.0506 -0.4171 1712075 ChemDiv3_000526 Nc1ccc(cc1)C(=O)Nc2ccc(O)c(c2)c3nc4ccccc4o3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H21 compound treatment -0.143 -0.154 -0.35 -0.882 -0.893 -2.1 -0.559 -0.55530340333092 -1.0894477819333 -2.0419 -0.854 3020557 ChemDiv3_000527 CC(C)(C)N/C=C\1/C=C(SC1=S)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H22 compound treatment -0.571 -0.582 -1.31 -1.176 -1.19 -2.79 -1.55 -1.54630340333092 -3.0336871750647 -4.1207 -0.9525 1374190 ChemDiv3_000528 COc1ccc(CC(CC(=O)O)C(=O)Nc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H23 mock treatment 0.235 0.224 0.5 0.381 0.37 0.87 0.147 0.15069659666908 0.295651119732451 0.9651 0.9196 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 H24 mock treatment 0.429 0.418 0.94 0.0 -0.0106 -0.02 -0.155 -0.15130340333092 -0.296841611574997 0.358 0.3624 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I01 compound treatment -0.214 -0.225 -0.51 -0.385 -0.396 -0.93 -0.43 -0.42630340333092 -0.836363138427805 -1.3132 -0.9726 1677573 ChemDiv3_000529 CN1C(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I02 compound treatment 0.0 -0.0112 -0.03 0.214 0.203 0.48 -0.702 -0.69830340333092 -1.36999897589676 -0.5292 -0.3646 1561089 ChemDiv3_000530 C1C2CC3CC1CC(C2)(C3)c4coc(n4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I03 compound treatment -0.846 -0.857 -1.93 -0.364 -0.375 -0.88 -0.752 -0.74830340333092 -1.46809379896091 -2.4719 -0.9575 1284188 ChemDiv3_000531 CN(C)c1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I04 compound treatment 0.0 -0.0112 -0.03 -0.071 -0.0816 -0.19 1.096 1.09969659666908 2.06262193802458 1.0655 0.5143 3020558 ChemDiv3_000532 O=C/1N(CNc2ccccc2)C(=S)S\C1=C\c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I05 compound treatment 0.167 0.156 0.35 0.286 0.275 0.65 -0.417 -0.41330340333092 -0.810858484431127 0.1087 0.0992 3117690 ChemDiv3_000533 O=C/1/C(=C/c2cc3ccccc3o2)/CC\C1=C/c4cc5ccccc5o4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I06 compound treatment 0.0 -0.0112 -0.03 -1.0 -1.01 -2.38 -0.319 -0.31530340333092 -0.618592631225399 -1.7443 -0.71 1740048 ChemDiv3_000534 Cc1ccc(cc1C)C2(CC3CC4CC(CN)(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I07 compound treatment -0.667 -0.678 -1.53 -0.833 -0.844 -1.98 -1.821 -1.81730340333092 -3.56536111607237 -4.0868 -0.9379 3117691 ChemDiv3_000535 CC(C)C1CCC(C)/C(=C\c2ccc(N)cc2)/C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I08 compound treatment -0.4 -0.411 -0.93 -0.733 -0.744 -1.75 -2.701 -2.69730340333092 -5.29183000200136 -4.6003 -0.8142 3020559 ChemDiv3_000536 Cc1cccc(/N=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I09 compound treatment -0.118 -0.129 -0.29 -0.071 -0.0816 -0.19 -0.836 -0.83230340333092 -1.63289310170868 -1.2217 -0.7317 3117692 ChemDiv3_000537 Cn1c(c2ccc3ccccc3n2)[n+](C)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I10 compound treatment -1.375 -1.39 -3.12 -1.077 -1.09 -2.56 -1.971 -1.96730340333092 -3.85964558526481 -5.5095 -0.9863 3020560 ChemDiv3_000538 Cc1ccc(/C=N/c2cccc3ccccc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I11 compound treatment -0.727 -0.738 -1.66 -0.706 -0.717 -1.69 -2.567 -2.56330340333092 -5.02893587618945 -4.8374 -0.8702 3117694 ChemDiv3_000539 CC(C)c1c(C#N)c(N)nc(SCC(=O)c2ccc(Cl)c(Cl)c2)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I12 compound treatment -2.412 -2.42 -5.46 -1.778 -1.79 -4.21 -3.639 -3.63530340333092 -7.13208888268476 -9.7004 -0.9779 1294664 ChemDiv3_000540 O=S(=O)(N1CCCc2ccccc12)c3ccc4ccccc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I13 compound treatment 0.214 0.203 0.46 0.273 0.262 0.62 0.112 0.11569659666908 0.226984743587548 0.7514 0.9381 3020561 ChemDiv3_000541 CCOc1c(NC(=O)c2ccc(N)cc2)cc(NC(=O)c3ccc(N)cc3)cc1C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I14 compound treatment -0.867 -0.878 -1.98 -0.75 -0.761 -1.79 -0.158 -0.15430340333092 -0.302727300958845 -2.3506 -0.8753 1029333 ChemDiv3_000542 COc1ccc(cc1)S(=O)(=O)c2ccc(OC)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I15 compound treatment -0.5 -0.511 -1.15 -0.091 -0.102 -0.24 -0.565 -0.56130340333092 -1.101219160701 -1.439 -0.8929 3117695 ChemDiv3_000543 Cc1ccc(cc1)N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c4cccc(Cl)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I16 compound treatment -0.333 -0.344 -0.78 -0.235 -0.246 -0.58 -0.286 -0.28230340333092 -0.553850048003061 -1.1012 -0.988 3020562 ChemDiv3_000544 COc1ccc(cc1)C(=O)C[n+]2cc(c3ccc(OC)cc3)n4CCCCCc42 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I17 compound treatment 0.063 0.0518 0.12 0.053 0.0424 0.1 -0.374 -0.37030340333092 -0.72649693659596 -0.2944 -0.3964 1434553 ChemDiv3_000545 CCc1ccc(cc1)C(=O)Nc2ccc(Br)cn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I18 compound treatment 0.467 0.456 1.03 0.091 0.0804 0.19 -0.317 -0.31330340333092 -0.614668838302833 0.3475 0.2867 3117696 ChemDiv3_000546 OC1=C(C(N(C1=O)c2ccccc2)c3ccccc3)C(=O)/C=C/c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I19 compound treatment 0.133 0.122 0.27 -0.273 -0.284 -0.67 -0.704 -0.70030340333092 -1.37392276881933 -1.0199 -0.6572 1267294 ChemDiv3_000547 COc1ccc(cc1)N(CN2C(=O)c3ccccc3C2=O)C(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I20 compound treatment -0.294 -0.305 -0.69 -0.692 -0.703 -1.65 -3.391 -3.38730340333092 -6.64553856028659 -5.1882 -0.7538 1626144 ChemDiv3_000548 CC(C)C1CCC(=C(Cc2ccc(OC(=O)c3ccccc3)cc2)C1=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I21 compound treatment -0.071 -0.0822 -0.19 -0.167 -0.178 -0.42 -0.715 -0.71130340333092 -1.39550362989344 -1.1538 -0.7858 3020563 ChemDiv3_000549 Cc1sc(NC(=O)/C=C/C(=O)O)c(C#N)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I22 compound treatment 0.467 0.456 1.03 0.417 0.406 0.96 0.333 0.33669659666908 0.660563861531078 1.5266 0.9841 1738105 ChemDiv3_000550 CNC(=O)C1OC(C)(OC1C(=O)NC)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I23 mock treatment 0.429 0.418 0.94 0.313 0.302 0.71 0.22 0.22369659666908 0.438869561406106 1.2079 0.9592 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 I24 mock treatment 0.067 0.0558 0.13 0.0 -0.0106 -0.02 0.12 0.12369659666908 0.242679915277812 0.1984 0.7227 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J01 compound treatment 0.385 0.374 0.84 0.091 0.0804 0.19 0.33 0.33369659666908 0.654678172147229 0.9737 0.8985 3020564 ChemDiv3_000551 COc1ccccc1NC(=O)c2c(/N=C/c3c(O)ccc4ccccc34)cnn2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J02 compound treatment 0.083 0.0718 0.16 0.167 0.156 0.37 0.462 0.46569659666908 0.913648505036577 0.8334 0.8349 3117697 ChemDiv3_000552 FC(F)(F)c1nc2cc(Cl)ccc2[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J03 compound treatment -0.437 -0.448 -1.01 -0.929 -0.94 -2.21 -1.252 -1.24830340333092 -2.44904202960238 -3.2733 -0.9487 1921072 ChemDiv3_000553 Clc1cccc(/C=N/c2ccc(cc2)N3CCOCC3)c1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J04 compound treatment 0.583 0.572 1.29 0.455 0.444 1.05 1.197 1.20069659666908 2.15282361736156 2.5907 0.9531 1215794 ChemDiv3_000554 Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4o3)nc2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J05 compound treatment -0.273 -0.284 -0.64 0.2 0.189 0.45 0.224 0.22769659666908 0.446717147251237 0.1454 0.1617 3020627 ChemDiv3_000555 CCN(CC)c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J06 compound treatment 0.615 0.604 1.36 0.615 0.604 1.42 3.365 3.36869659666908 3.14298859988142 3.4213 0.9226 1612444 ChemDiv3_000556 O=C(NCn1ccc(=O)[nH]c1=S)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J07 compound treatment 0.273 0.262 0.59 0.111 0.1 0.24 0.332 0.33569659666908 0.658601965069795 0.8574 0.9367 1318279 ChemDiv3_000557 S=C(N1CCOCC1)c2nc3ccccc3[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J08 compound treatment -0.143 -0.154 -0.35 -0.429 -0.44 -1.03 -1.824 -1.82030340333092 -3.57124680545622 -2.8595 -0.7658 1916211 ChemDiv3_000558 CC(=O)N[N+]1=C(N)c2ccccc2C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J09 compound treatment -0.667 -0.678 -1.53 -0.857 -0.868 -2.04 -2.606 -2.60230340333092 -5.10544983817948 -5.0085 -0.8776 3020628 ChemDiv3_000559 Cc1c(/C=C/2\SC(=NC2=O)c3ccccc3)c(=O)n(c4ccccc4)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J10 compound treatment -0.6 -0.611 -1.38 -0.429 -0.44 -1.03 -2.223 -2.21930340333092 -4.35404349350811 -3.9062 -0.8342 1181384 ChemDiv3_000560 CCN(CC)Cn1c(=S)oc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J11 compound treatment -0.909 -0.92 -2.07 -0.7 -0.711 -1.67 -1.383 -1.37930340333092 -2.70605046603045 -3.7249 -0.981 1918939 ChemDiv3_000561 CCn1c(C)nc2cc(ccc12)S(=O)(=O)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J12 compound treatment 0.0 -0.0112 -0.03 -0.312 -0.323 -0.76 -0.199 -0.19530340333092 -0.383165055871446 -0.6739 -0.7924 1013703 ChemDiv3_000562 OC(=O)CNc1ccc(cc1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J13 compound treatment -0.467 -0.478 -1.08 -1.0 -1.01 -2.38 -2.259 -2.25530340333092 -4.4246717661143 -4.5494 -0.8856 3117698 ChemDiv3_000563 COc1ccc2cc(C(=O)NC(=O)C)/c(=N/c3ccccc3)/oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J14 compound treatment 0.353 0.342 0.77 0.333 0.322 0.76 -0.265 -0.26130340333092 -0.51265022231612 0.5868 0.4904 1005380 ChemDiv3_000564 O=C(Oc1cccc2ccccc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J15 compound treatment 0.765 0.754 1.7 0.786 0.775 1.82 0.747 0.75069659666908 1.47278899650221 2.8845 0.9962 1320959 ChemDiv3_000565 Cc1ccccc1NC(=O)CN2C(=O)c3ccccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J16 compound treatment -0.846 -0.857 -1.93 -0.25 -0.261 -0.61 0.381 0.38469659666908 0.754734891672659 -1.0337 -0.4779 3117699 ChemDiv3_000566 Cc1cccc(/C=N/c2ccc(cc2)c3nc4cc(C)c(C)cc4o3)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J17 compound treatment 0.154 0.143 0.32 0.167 0.156 0.37 0.079 0.0826965966690804 0.162242160365211 0.492 0.9551 1212050 ChemDiv3_000567 OC1(C2CC3CC(C2)CC1C3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J18 compound treatment 0.692 0.681 1.53 0.533 0.522 1.23 1.074 1.07769659666908 2.04190534926877 2.7745 0.9788 1521008 ChemDiv3_000568 CCN(CC)P1(=O)OC(C)(C)CC1(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J19 compound treatment 0.0 -0.0112 -0.03 -0.333 -0.344 -0.81 -0.329 -0.32530340333092 -0.638211595838228 -0.8497 -0.8248 1778430 ChemDiv3_000569 CCN1C(=O)/C(=C\2/C=Cc3ccccc3N2CC)/SC1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J20 compound treatment -0.429 -0.44 -0.99 -0.3 -0.311 -0.73 -1.446 -1.44230340333092 -2.82964994309127 -2.6284 -0.8516 1147350 ChemDiv3_000570 Clc1cccc(NCN2C(=O)CCC2=O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J21 compound treatment -0.667 -0.678 -1.53 0.071 0.0604 0.14 -0.395 -0.39130340333092 -0.767696762282902 -1.2437 -0.7246 3020629 ChemDiv3_000571 CN(C)/C=C\1/C=C(SC1=S)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J22 compound treatment -0.316 -0.327 -0.74 -0.25 -0.261 -0.61 -1.382 -1.37830340333092 -2.70408856956916 -2.3409 -0.8159 3117701 ChemDiv3_000572 CC(CC(=O)Nc1ccccc1I)Cc2cc(C)cc(C)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J23 mock treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 0.045 0.0486965966690804 0.0955376806815914 0.3516 0.6424 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 J24 mock treatment 0.176 0.165 0.37 0.357 0.346 0.81 0.582 0.58569659666908 1.14907608039053 1.3484 0.9255 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K01 compound treatment 1.188 1.18 2.43 3.308 3.3 3.74 2.105 2.10869659666908 2.71883094601235 5.1314 0.9827 3020630 ChemDiv3_000573 Brc1ccc(/C=N/c2nnc(NC(=O)/C=C/c3ccccc3)s2)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K02 compound treatment 0.133 0.122 0.27 0.0 -0.0106 -0.02 -1.05 -1.04630340333092 -2.05273894442323 -1.041 -0.5026 1679209 ChemDiv3_000574 O=C(CSC#N)C1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K03 compound treatment -0.5 -0.511 -1.15 -0.091 -0.102 -0.24 -0.77 -0.76630340333092 -1.503407935264 -1.6712 -0.8753 1307245 ChemDiv3_000575 CCN(CC)c1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)OC4=C2C(=O)CC(C)(C)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K04 compound treatment 0.353 0.342 0.77 0.5 0.489 1.15 0.115 0.11869659666908 0.232870432971397 1.244 0.8855 3020631 ChemDiv3_000576 FC(F)(F)C(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K05 compound treatment 0.0 -0.0112 -0.03 0.364 0.353 0.83 0.443 0.44669659666908 0.876372472272201 0.9714 0.804 3117702 ChemDiv3_000577 COC(=O)CNC(c1ccccc1)c2cc(Br)ccc2/N=C/c3ccccc3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K06 compound treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 -0.255 -0.25130340333092 -0.49303125770329 -0.0533 -0.0818 3020632 ChemDiv3_000578 CC(=C)C(=O)Nc1ccc2C(=O)NC(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K07 compound treatment -0.25 -0.261 -0.59 -0.909 -0.92 -2.16 -0.447 -0.44330340333092 -0.869715378269615 -2.091 -0.8695 3117703 ChemDiv3_000579 CC(C)C1CCC(C)/C(=C\c2ccc(cc2)N(C)C)/C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K08 compound treatment -3.067 -3.08 -6.94 -3.071 -3.08 -7.25 -3.996 -3.99230340333092 -7.83248591936277 -12.7134 -0.9987 3020633 ChemDiv3_000580 COc1ccc(/C=C/2\Cc3ccccc3C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K09 compound treatment -2.812 -2.82 -6.36 -3.067 -3.08 -7.24 -4.046 -4.04230340333092 -7.93058074242691 -12.4327 -0.996 3020634 ChemDiv3_000581 C[n+]1cc(cc2ccccc12)c3ccc4ccccc4n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K10 compound treatment -0.238 -0.249 -0.56 -0.105 -0.116 -0.27 -1.803 -1.79930340333092 -3.53004697976928 -2.5193 -0.7028 3117704 ChemDiv3_000582 CC(=O)Nc1ccc(/N=C/c2ccc(C)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K11 compound treatment -1.522 -1.53 -3.46 -1.05 -1.06 -2.5 -2.696 -2.69230340333092 -5.28202051969495 -6.4853 -0.9555 1317973 ChemDiv3_000583 CC(=O)NS(=O)(=O)c1ccc(Br)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K12 compound treatment -1.036 -1.05 -2.36 -2.176 -2.19 -5.14 -3.078 -3.07430340333092 -6.03146496790503 -7.8149 -0.9448 1685696 ChemDiv3_000584 COCc1cc(C)nc(N2CCOCC2)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K13 compound treatment 1.2 1.19 2.45 0.0 -0.0106 -0.02 0.9 0.90369659666908 1.7729591550785 2.4213 0.8015 1680270 ChemDiv3_000585 CCCCN1CCN(CC1)c2nc(c3ccccc3)c4cc(C)ccc4n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K14 compound treatment 0.0 -0.0112 -0.03 0.467 0.456 1.07 -0.077 -0.0733034033309196 -0.143813687594927 0.5223 0.482 3020635 ChemDiv3_000586 COC(=O)Oc1cc2oc(=O)sc2cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K15 compound treatment 0.556 0.545 1.23 0.75 0.739 1.74 1.047 1.05069659666908 2.01592083104897 2.8772 0.9812 3117705 ChemDiv3_000587 COc1ccc(cc1)C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c4ccc(C)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K16 compound treatment 0.05 0.0388 0.09 -0.133 -0.144 -0.34 -1.307 -1.30330340333092 -2.55694633497294 -1.6207 -0.628 1915086 ChemDiv3_000588 OCCNC(=S)Nc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K17 compound treatment 0.35 0.339 0.76 0.385 0.374 0.88 -0.095 -0.0913034033309196 -0.17912782389802 0.8461 0.7173 3020636 ChemDiv3_000589 CCc1ccc(cc1)C(=O)Nc2nccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K18 compound treatment 0.563 0.552 1.24 0.538 0.527 1.24 1.942 1.94569659666908 2.64067509935568 2.9591 0.933 1362496 ChemDiv3_000590 O=C(Nn1cnc2ccccc2c1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K19 compound treatment 0.0 -0.0112 -0.03 -0.583 -0.594 -1.4 -0.591 -0.58730340333092 -1.15222846869436 -1.486 -0.8207 3117706 ChemDiv3_000591 NC(=O)C[n+]1cccc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K20 compound treatment 0.611 0.6 1.35 -0.154 -0.165 -0.39 -0.048 -0.0443034033309196 -0.086918690217722 0.5069 0.3597 3117707 ChemDiv3_000592 C/C(=N\N)/c1c(c2ccccc2)c3cc(Br)ccc3[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K21 compound treatment -0.294 -0.305 -0.69 -1.0 -1.01 -2.38 -1.222 -1.21830340333092 -2.39018513576389 -3.1497 -0.9154 1318329 ChemDiv3_000593 OCC1(CC2CC3C1)CC(CO)(C2)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K22 compound treatment 0.238 0.227 0.51 0.125 0.114 0.27 -1.273 -1.26930340333092 -2.49024185528932 -0.9872 -0.3862 1110839 ChemDiv3_000594 OC(=O)c1ccccc1C(=O)OCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K23 mock treatment 0.261 0.25 0.56 0.238 0.227 0.53 0.146 0.14969659666908 0.293689223271168 0.8036 0.9677 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 K24 mock treatment 0.259 0.248 0.56 0.133 0.122 0.29 0.207 0.21069659666908 0.413364907409428 0.7274 0.967 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L01 compound treatment 3.118 3.11 3.52 2.542 2.53 3.45 0.107 0.11069659666908 0.217175261281134 4.1512 0.8411 1272387 ChemDiv3_000595 CC(=O)Nc1ccc(NC(=O)c2ccnn2C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L02 compound treatment -0.222 -0.233 -0.53 -0.556 -0.567 -1.33 -0.303 -0.29930340333092 -0.587202287844872 -1.412 -0.9119 3020637 ChemDiv3_000596 C(Sc1nnc(o1)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L03 compound treatment -0.4 -0.411 -0.93 -0.187 -0.198 -0.46 -0.668 -0.66430340333092 -1.30329449621314 -1.5559 -0.9342 3117708 ChemDiv3_000597 COC(=O)c1ccc(/C=N/c2ccc3oc(nc3c2)c4cccc(OC)c4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L04 compound treatment -0.437 -0.448 -1.01 -0.375 -0.386 -0.91 -1.562 -1.55830340333092 -3.05722993260009 -2.872 -0.8586 3020638 ChemDiv3_000598 Cc1csc2nc(CSc3ccc(Cl)cc3)c(Br)n12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L05 compound treatment -0.923 -0.934 -2.11 -0.821 -0.832 -1.96 -2.738 -2.73430340333092 -5.36442017106883 -5.4423 -0.8943 3117709 ChemDiv3_000599 CC(=O)NC(=O)c/1cc2ccccc2o\c1=N/c3ccc(cc3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L06 compound treatment -1.105 -1.12 -2.52 -0.474 -0.485 -1.14 -1.005 -1.00130340333092 -1.96445360366549 -3.2449 -0.9574 3020639 ChemDiv3_000600 S=c1cc[nH]c(=S)n1c2nc(sc2c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L07 compound treatment -0.167 -0.178 -0.4 -1.0 -1.01 -2.38 -1.481 -1.47730340333092 -2.89831631923617 -3.2778 -0.8694 3117710 ChemDiv3_000601 CC(=O)N1CCc2cc(/N=C/c3ccc(Cl)cc3)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L08 compound treatment -0.269 -0.28 -0.63 -0.05 -0.0606 -0.14 -0.904 -0.90030340333092 -1.76630206107592 -1.4667 -0.7796 3020640 ChemDiv3_000602 Cc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L09 compound treatment -1.806 -1.82 -4.1 -1.741 -1.75 -4.12 -1.899 -1.89530340333092 -3.71838904005244 -6.8906 -0.9989 3117711 ChemDiv3_000603 Cc1n[nH]c(C)c1Sc2ccccc2/N=C/c3ccc(C)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L10 compound treatment 0.273 0.262 0.59 0.118 0.107 0.25 -0.231 -0.22730340333092 -0.4459457426325 0.2292 0.2932 1663127 ChemDiv3_000604 CC(C)OC(=O)C1=C(C)NC(=S)NC1c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L11 compound treatment -1.32 -1.33 -3.0 -1.545 -1.56 -3.66 -2.618 -2.61430340333092 -5.12899259571488 -6.8064 -0.9753 1238798 ChemDiv3_000605 CC[N+]1=C(C)C(C)(C)c2cc(ccc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L12 compound treatment -1.652 -1.66 -3.75 -2.167 -2.18 -5.12 -1.266 -1.26230340333092 -2.47650858006034 -6.5518 -0.9615 3117713 ChemDiv3_000606 Brc1cccc(NC(=O)c2cccc3-c4ccccc4C(=O)c32)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L13 compound treatment -0.333 -0.344 -0.78 -0.815 -0.826 -1.94 -0.586 -0.58230340333092 -1.14241898638794 -2.2288 -0.9353 1507618 ChemDiv3_000607 COc1ccc2oc(=N)c(cc2c1)c3nc4ccccc4[nH]3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L14 compound treatment 0.571 0.56 1.26 0.773 0.762 1.79 0.273 0.27669659666908 0.542850073854102 2.0775 0.9196 3020641 ChemDiv3_000608 CNc1ncnc(S)c1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L15 compound treatment 0.389 0.378 0.85 0.412 0.401 0.94 0.581 0.58469659666908 1.14711418392925 1.6992 0.9922 1703537 ChemDiv3_000609 O=C(CN1C(=O)c2ccccc2C1=O)Nc3nccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L16 compound treatment -3.062 -3.07 -6.93 -2.158 -2.17 -5.1 -4.082 -4.07830340333092 -8.0012090150331 -11.5642 -0.9843 3117714 ChemDiv3_000610 Oc1ccc(Cl)cc1/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L17 compound treatment -0.5 -0.511 -1.15 -0.333 -0.344 -0.81 -1.408 -1.40430340333092 -2.75509787756252 -2.7225 -0.88 1529335 ChemDiv3_000611 OC(=O)C=C1C2CC3CC(C2)CC1C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L18 compound treatment -0.111 -0.122 -0.28 0.0 -0.0106 -0.02 -0.479 -0.47530340333092 -0.932496065030669 -0.7117 -0.7318 3117715 ChemDiv3_000612 Clc1ccccc1/C=C\2/SC(=O)N(C2=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L19 compound treatment 0.789 0.778 1.75 0.947 0.936 2.2 1.194 1.19769659666908 2.15025431268592 3.5255 0.9952 3117716 ChemDiv3_000613 CCOc1ccc(/C=C(\NC(=O)c2ccccc2)/C(=O)NC)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L20 compound treatment -0.48 -0.491 -1.11 -0.391 -0.402 -0.94 -1.869 -1.86530340333092 -3.65953214621395 -3.2975 -0.8373 3020642 ChemDiv3_000614 COc1cccc2ccc(Cl)nc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L21 compound treatment -0.657 -0.668 -1.51 0.161 0.15 0.35 -1.229 -1.22530340333092 -2.40391841099287 -2.0531 -0.7182 3020643 ChemDiv3_000615 CN/C=C\1/C=C(SC1=S)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L22 compound treatment -1.615 -1.63 -3.67 -2.474 -2.48 -5.84 -3.409 -3.40530340333092 -6.68085269658968 -9.348 -0.9734 3117717 ChemDiv3_000616 N#CCC(c1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L23 mock treatment 0.364 0.353 0.8 0.278 0.267 0.63 0.169 0.17269659666908 0.338812841880676 1.018 0.9522 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 L24 mock treatment 0.368 0.357 0.8 0.235 0.224 0.53 0.422 0.42569659666908 0.835172646585259 1.2514 0.9822 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M01 compound treatment -0.857 -0.868 -1.96 -0.909 -0.92 -2.16 -0.95 -0.94630340333092 -1.85654929829493 -3.4507 -0.998 1490670 ChemDiv3_000617 O=C(Oc1ccccc1)Oc2ccc3oc(=O)sc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M02 compound treatment -1.2 -1.21 -2.73 -1.818 -1.83 -4.3 -2.45 -2.44630340333092 -4.79939399021934 -6.8307 -0.9759 3117718 ChemDiv3_000618 Cc1ccc(Oc2ccc(C)c(C)c2)cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M03 compound treatment -1.333 -1.34 -3.03 -0.094 -0.105 -0.25 -1.497 -1.49330340333092 -2.9297066626167 -3.5828 -0.8486 1380597 ChemDiv3_000619 COc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M04 compound treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 -0.552 -0.54830340333092 -1.07571450670432 -0.7627 -0.6944 3020644 ChemDiv3_000620 FC(F)(F)C(=O)N(CN1C(=O)CCC1=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M05 compound treatment -0.769 -0.78 -1.76 -0.474 -0.485 -1.14 -1.618 -1.61430340333092 -3.16709613443194 -3.502 -0.9221 1629777 ChemDiv3_000621 Nc1ccc(Br)cc1C(O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M06 compound treatment 0.0 -0.0112 -0.03 -0.636 -0.647 -1.52 -0.891 -0.88730340333092 -1.74079740707924 -1.8978 -0.8209 3117719 ChemDiv3_000622 CNc1cc(NC)c2ncnc3-c4ccccc4C(=O)c1c32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M07 compound treatment -0.133 -0.144 -0.32 -0.167 -0.178 -0.42 -0.141 -0.13730340333092 -0.269375061117035 -0.5843 -0.9839 3020645 ChemDiv3_000623 CC(C)C1CCC(C)/C(=C/c2ccc(NC(=O)CCC(=O)O)cc2)/C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M08 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.318 -0.31430340333092 -0.616630734764116 -0.5207 -0.7775 1472960 ChemDiv3_000624 COc1ccc2CN(C(=O)c2c1OC)c3nnc[nH]3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M09 compound treatment 0.267 0.256 0.58 0.091 0.0804 0.19 -0.758 -0.75430340333092 -1.47986517772861 -0.4123 -0.2577 3020646 ChemDiv3_000625 CC(=O)n1c2ccccc2c3cc(Br)ccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M10 compound treatment 0.267 0.256 0.58 0.091 0.0804 0.19 0.388 0.39169659666908 0.76846816690164 0.8858 0.9046 3117720 ChemDiv3_000626 COc1ccc(/C=N/c2cccc(Cl)c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M11 compound treatment -0.294 -0.305 -0.69 -0.538 -0.549 -1.29 -1.549 -1.54530340333092 -3.03172527860341 -2.8926 -0.8594 1922766 ChemDiv3_000627 Oc1ccccc1/C=N/c2ccc(cc2)c3nc4ccccc4s3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M12 compound treatment -0.308 -0.319 -0.72 -0.385 -0.396 -0.93 -0.139 -0.13530340333092 -0.26545126819447 -1.1059 -0.9171 3020648 ChemDiv3_000628 CCN1C(=C(C#N)C#N)C=Cc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M13 compound treatment -0.267 -0.278 -0.63 -0.417 -0.428 -1.01 0.236 0.23969659666908 0.470259904786633 -0.6712 -0.5264 1708776 ChemDiv3_000629 C1CC[N+]2(C1)CCN(CC2)c3ncccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M14 compound treatment -0.937 -0.948 -2.14 -1.917 -1.93 -4.53 -2.443 -2.43930340333092 -4.78566071499036 -6.615 -0.9545 1728722 ChemDiv3_000630 COc1ccc(cc1)N2C(=O)c3ccc(Oc4ccccc4)cc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M15 compound treatment 0.077 0.0658 0.15 -0.067 -0.0776 -0.18 1.284 1.28769659666908 2.22463860155907 1.2647 0.5653 3020649 ChemDiv3_000631 COc1cccc(/N=C\c2c[nH]c3ccccc23)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M16 compound treatment 2.267 2.26 3.18 -0.333 -0.344 -0.81 2.755 2.75869659666908 2.96924753270378 3.0859 0.6969 3117721 ChemDiv3_000632 Brc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)/C=C/c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M17 compound treatment -0.722 -0.733 -1.65 -0.5 -0.511 -1.2 -2.009 -2.00530340333092 -3.93419765079357 -3.919 -0.884 1294702 ChemDiv3_000633 C1CCCN(CC1)c2nc(nc(n2)N3CCCCCC3)N4CCCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M18 compound treatment -0.294 -0.305 -0.69 -0.917 -0.928 -2.18 -0.516 -0.51230340333092 -1.00508623409814 -2.2373 -0.8953 3117722 ChemDiv3_000634 Brc1ccc(NC(=O)Nc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M19 compound treatment -0.812 -0.823 -1.86 -1.167 -1.18 -2.77 -2.297 -2.29330340333092 -4.49922383164305 -5.2683 -0.9408 1311944 ChemDiv3_000635 c1c(nc2ccccn12)c3ccc(cc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M20 compound treatment -0.077 -0.0882 -0.2 -0.333 -0.344 -0.81 -0.978 -0.97430340333092 -1.91148239921086 -1.685 -0.8082 1216291 ChemDiv3_000636 OCCNC(=S)NC1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M21 compound treatment -0.429 -0.44 -0.99 -0.083 -0.0936 -0.22 0.486 0.48969659666908 0.960734020107368 -0.1453 -0.1039 1664260 ChemDiv3_000637 OC(=O)c1cc(ccc1O)C2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M22 compound treatment -0.529 -0.54 -1.22 0.083 0.0724 0.17 -0.532 -0.52830340333092 -1.03647657747866 -1.203 -0.7481 3020650 ChemDiv3_000638 Fc1ccccc1C(=O)Nc2cc(ccc2Br)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M23 mock treatment 0.333 0.322 0.73 0.385 0.374 0.88 0.417 0.42069659666908 0.825363164278845 1.4039 0.9969 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 M24 mock treatment 0.0 -0.0112 -0.03 0.077 0.0664 0.16 0.164 0.16769659666908 0.329003359574261 0.2656 0.7275 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N01 compound treatment -0.937 -0.948 -2.14 -1.143 -1.15 -2.71 -2.87 -2.86630340333092 -5.62339050395818 -6.0474 -0.9163 3020651 ChemDiv3_000639 Cn1nccc1C(=O)Nc2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N02 compound treatment -0.187 -0.198 -0.45 -0.818 -0.829 -1.95 -2.481 -2.47730340333092 -4.86021278051911 -4.1893 -0.7971 3117723 ChemDiv3_000640 COC(=O)CSc1nnc(o1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N03 compound treatment -0.556 -0.567 -1.28 -0.846 -0.857 -2.02 -1.449 -1.44530340333092 -2.83553563247512 -3.5386 -0.9548 3117724 ChemDiv3_000641 COc1cc(Br)cc(/C=N/c2cccc(c2)c3nc4ccccc4o3)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N04 compound treatment -0.111 -0.122 -0.28 -0.333 -0.344 -0.81 -0.614 -0.61030340333092 -1.19735208730387 -1.3169 -0.8955 1628862 ChemDiv3_000642 CCOC(=O)c1csc(NC(=O)c2ccc(cc2)S(=O)(=O)N(CC)CC)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N05 compound treatment -0.267 -0.278 -0.63 -0.25 -0.261 -0.61 -1.148 -1.14430340333092 -2.24500479762896 -2.0121 -0.8348 1290427 ChemDiv3_000643 CC(=O)Oc1ccccc1N(C(=O)C)S(=O)(=O)c2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N06 compound treatment -0.231 -0.242 -0.55 -0.429 -0.44 -1.03 -1.015 -1.01130340333092 -1.98407256827832 -2.0577 -0.8935 1570356 ChemDiv3_000644 CC(C)(C)C(=O)Nc1c(Cl)sc2nccc(=O)n12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N07 compound treatment -0.455 -0.466 -1.05 0.0 -0.0106 -0.02 0.097 0.10069659666908 0.197556296668304 -0.507 -0.474 3020698 ChemDiv3_000645 CC(=O)N1CCc2cc(/N=C/c3ccc(O)cc3)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N08 compound treatment 0.188 0.177 0.4 -0.667 -0.678 -1.59 -0.58 -0.57630340333092 -1.13064760762025 -1.343 -0.6733 3020699 ChemDiv3_000646 CN(C)/C=C/c1cc(=S)c2ccccc2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N09 compound treatment 0.0 -0.0112 -0.03 -0.154 -0.165 -0.39 0.403 0.40669659666908 0.797896613820884 0.2226 0.2509 1598396 ChemDiv3_000647 CSc1nnc-2c(OC(Nc3ccccc32)C4CCC(=CC4)C)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N10 compound treatment 0.188 0.177 0.4 0.2 0.189 0.45 -1.195 -1.19130340333092 -2.33721393130925 -0.862 -0.3573 3020700 ChemDiv3_000648 Oc1ccc(/C=C/2\SC(=S)N(CCc3ccccc3)C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N11 compound treatment -0.091 -0.102 -0.23 0.2 0.189 0.45 -0.072 -0.0683034033309196 -0.134004205288513 0.0469 0.0904 3020701 ChemDiv3_000649 CN1/C(=C/C=C/c2oc3ccccc3[n+]2C)/Oc4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N12 compound treatment -0.133 -0.144 -0.32 0.0 -0.0106 -0.02 0.328 0.33169659666908 0.650754379224663 0.1737 0.2387 3117725 ChemDiv3_000650 Clc1ccc(/C=N/C(=O)CC#N)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N13 compound treatment -0.75 -0.761 -1.72 -1.0 -1.01 -2.38 -3.397 -3.39330340333092 -6.65730993905428 -6.2067 -0.8532 1340722 ChemDiv3_000651 N=c1oc2ccc3ccccc3c2cc1C(=O)Nc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N14 compound treatment -0.187 -0.198 -0.45 -0.9 -0.911 -2.14 -2.527 -2.52330340333092 -4.95046001773813 -4.3528 -0.8042 3117726 ChemDiv3_000652 COc1cc(/C=C\2/SC(=S)N(CC=C)C2=O)ccc1OC(=O)c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N15 compound treatment -0.333 -0.344 -0.78 -0.583 -0.594 -1.4 -0.916 -0.91230340333092 -1.78984481861131 -2.2875 -0.9535 3020702 ChemDiv3_000653 CC1=N/C(=C/c2cccnc2)/C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N16 compound treatment -0.722 -0.733 -1.65 -0.846 -0.857 -2.02 -2.467 -2.46330340333092 -4.83274623006115 -4.9077 -0.8938 3117727 ChemDiv3_000654 CCN1/C(=C/c2ccc3ccccc3[n+]2CC)/Sc4cc(NC(=O)C)ccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N17 compound treatment 0.308 0.297 0.67 0.067 0.0564 0.13 -0.259 -0.25530340333092 -0.500878843548422 0.1737 0.2053 1208186 ChemDiv3_000655 OC(=O)c1cc(nc2ccc(Br)cc12)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N18 compound treatment -1.231 -1.24 -2.8 -1.353 -1.36 -3.21 -2.838 -2.83430340333092 -5.56060981719712 -6.679 -0.9537 3020703 ChemDiv3_000656 CCN1C(=O)/C(=C\C(=C\c2ccccc2)\C)/SC1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N19 compound treatment 0.0 -0.0112 -0.03 -0.3 -0.311 -0.73 -0.274 -0.27030340333092 -0.530307290467666 -0.7425 -0.8222 3020704 ChemDiv3_000657 CN1C(=O)/C(=C\Nc2ccccc2)/C=C1c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N20 compound treatment 0.667 0.656 1.48 0.5 0.489 1.15 0.764 0.76769659666908 1.50614123634402 2.3878 0.9932 3117728 ChemDiv3_000658 Cc1cccc(c1)N2C(=O)/C(=C\3/C(=O)Nc4ccccc34)/SC2=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N21 compound treatment 0.615 0.604 1.36 0.077 0.0664 0.16 1.692 1.69569659666908 2.50437261328811 2.3219 0.8134 1544837 ChemDiv3_000659 Cc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N22 compound treatment -0.125 -0.136 -0.31 0.083 0.0724 0.17 -1.571 -1.56730340333092 -3.07488700075164 -1.8541 -0.5991 1021435 ChemDiv3_000660 Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N23 mock treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.19 0.19369659666908 0.380012667567618 0.4621 0.7884 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 N24 mock treatment 0.375 0.364 0.82 0.385 0.374 0.88 0.361 0.36469659666908 0.715496962447 1.3951 0.9964 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O01 compound treatment -0.875 -0.886 -2.0 -0.923 -0.934 -2.2 -1.421 -1.41730340333092 -2.7806025315592 -4.0266 -0.9899 1913320 ChemDiv3_000661 O=C(Oc1ccccc1)/C=C/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O02 compound treatment -0.067 -0.0782 -0.18 3.917 3.91 3.9 3.335 3.33869659666908 3.13545679952454 3.9621 0.7909 3020705 ChemDiv3_000662 Cc1cc(C)c(NC(=S)NC(=O)c2ccccc2)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O03 compound treatment -0.353 -0.364 -0.82 -0.5 -0.511 -1.2 -2.232 -2.22830340333092 -4.37170056165966 -3.6914 -0.8012 3117729 ChemDiv3_000663 CCOc1ccc(N/C=N/c2ccc(OCC)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O04 compound treatment -0.278 -0.289 -0.65 -0.4 -0.411 -0.97 -0.865 -0.86130340333092 -1.68978809908588 -1.9096 -0.9303 1253491 ChemDiv3_000664 N#CCCN(Cn1c2ccccc2c3ccccc13)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O05 compound treatment -0.156 -0.167 -0.38 -0.6 -0.611 -1.44 -1.443 -1.43930340333092 -2.82376425370742 -2.6772 -0.8391 1678987 ChemDiv3_000665 Cc1ccc2nc(cc(C(=O)NCc3ccccc3)c2c1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O06 compound treatment -1.059 -1.07 -2.41 -0.786 -0.797 -1.87 -2.08 -2.07630340333092 -4.07349229954465 -4.8264 -0.9479 1464157 ChemDiv3_000666 Cc1cc(C)c(cc1C(=O)c2ccccc2)C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O07 compound treatment 0.176 0.165 0.37 0.083 0.0724 0.17 0.638 0.64169659666908 1.25894228222237 1.0397 0.7855 1645442 ChemDiv3_000667 CCOC(=O)c1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O08 compound treatment 0.0 -0.0112 -0.03 -0.308 -0.319 -0.75 -0.789 -0.78530340333092 -1.54068396802838 -1.3368 -0.7801 1026640 ChemDiv3_000668 Nc1ccccc1CC(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O09 compound treatment -0.357 -0.368 -0.83 -0.286 -0.297 -0.7 -1.297 -1.29330340333092 -2.53732737036011 -2.3469 -0.8505 1267081 ChemDiv3_000669 CCN(CC)S(=O)(=O)c1cc(ccc1C)C(=O)Nc2ccccc2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O10 compound treatment -0.222 -0.233 -0.53 -0.467 -0.478 -1.12 -0.823 -0.81930340333092 -1.607388447712 -1.8801 -0.926 3117730 ChemDiv3_000670 CCOc1ccc(/C=N/c2ccc3sc(C)nc3c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O11 compound treatment 0.538 0.527 1.19 0.154 0.143 0.34 -0.029 -0.0253034033309196 -0.0496426574533461 0.8517 0.6894 3020706 ChemDiv3_000671 CC(C)(C)c1cc(c2OCN(CC(=O)O)Cc2c1)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O12 compound treatment -0.611 -0.622 -1.4 -0.75 -0.761 -1.79 -0.451 -0.44730340333092 -0.877562964114747 -2.3494 -0.9641 3117731 ChemDiv3_000672 CCN(CC)c1ccc2cc(C(=O)N)/c(=N/c3ccc(F)cc3)/oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O13 compound treatment -1.222 -1.23 -2.78 -1.643 -1.65 -3.89 -1.699 -1.69530340333092 -3.32600974779586 -5.771 -0.9909 3020707 ChemDiv3_000673 Clc1ccc2nc(Cl)cc(c3ccccc3)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O14 compound treatment -0.429 -0.44 -0.99 -0.4 -0.411 -0.97 -1.321 -1.31730340333092 -2.5844128854309 -2.6226 -0.8945 3117732 ChemDiv3_000674 Cc1cccc(C)c1OC(=O)Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O15 compound treatment -0.533 -0.544 -1.23 -0.667 -0.678 -1.59 -2.687 -2.68330340333092 -5.2643634515434 -4.6678 -0.8283 3020708 ChemDiv3_000675 C(=N/c1cccc2ccccc12)/c3c[nH]c4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O16 compound treatment 0.143 0.132 0.3 0.385 0.374 0.88 0.232 0.23569659666908 0.462412318941501 0.9471 0.9122 1675948 ChemDiv3_000676 OC(=O)C(NC(=O)c1ccc(F)cc1)C2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O17 compound treatment 0.121 0.11 0.25 -0.041 -0.0516 -0.12 -0.776 -0.77230340333092 -1.5151793140317 -0.8019 -0.5207 1019063 ChemDiv3_000677 CC(C)(C)c1ccc(O)c(N)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O18 compound treatment -0.833 -0.844 -1.9 -0.562 -0.573 -1.35 -1.334 -1.33030340333092 -2.60991753942758 -3.3831 -0.9667 1676074 ChemDiv3_000678 OC(=O)C1CCC(CC1)c2ccc(cc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O19 compound treatment -0.389 -0.4 -0.9 -1.0 -1.01 -2.38 0.061 0.0646965966690804 0.126928024062118 -1.8201 -0.7149 3020709 ChemDiv3_000679 CC(C(=O)c1ccccc1)[n+]2cccc(Br)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O20 compound treatment -0.737 -0.748 -1.69 -0.583 -0.594 -1.4 -1.475 -1.47130340333092 -2.88654494046848 -3.4464 -0.9513 1276194 ChemDiv3_000680 CC1(CC2CC3C1)CC(C2)(C3)NC(=O)c4ccc(Cl)cc4Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O21 compound treatment -1.267 -1.28 -2.88 -1.615 -1.63 -3.82 -2.325 -2.32130340333092 -4.55415693255897 -6.5006 -0.9838 1695393 ChemDiv3_000681 O=C(N1CCOCC1)C2(CC3CC4C2)CC(C3)(C4)C(=O)N5CCOCC5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O22 compound treatment 0.278 0.267 0.6 0.25 0.239 0.56 -0.355 -0.35130340333092 -0.689220903831584 0.2745 0.2555 1315761 ChemDiv3_000682 CCN(CC)S(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O23 mock treatment 0.133 0.122 0.27 0.231 0.22 0.52 0.176 0.17969659666908 0.352546117109656 0.6615 0.9663 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 O24 mock treatment 0.053 0.0418 0.09 0.133 0.122 0.29 -0.139 -0.13530340333092 -0.26545126819447 0.0674 0.1674 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P01 compound treatment -1.194 -1.21 -2.72 -2.36 -2.37 -5.58 -1.836 -1.83230340333092 -3.59478956299162 -6.8636 -0.9573 1316678 ChemDiv3_000683 O=C(c1ccccc1)C2(CN3CN4CN(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P02 compound treatment -1.333 -1.34 -3.03 -2.36 -2.37 -5.58 -2.809 -2.80530340333092 -5.50371481981992 -8.1466 -0.9698 3117733 ChemDiv3_000684 CC(C)OC(=O)CSc1nnc(o1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P03 compound treatment -1.25 -1.26 -2.84 -1.0 -1.01 -2.38 -2.08 -2.07630340333092 -4.07349229954465 -5.3657 -0.9743 1919584 ChemDiv3_000685 Oc1ccccc1/C=N/c2ccc3oc(nc3c2)c4cccc(I)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P04 compound treatment -1.0 -1.01 -2.28 -0.269 -0.28 -0.66 -1.759 -1.75530340333092 -3.44372353547283 -3.6839 -0.881 3020710 ChemDiv3_000686 OCCNC(=O)c1cc[n+](CC(=O)c2cccs2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P05 compound treatment -0.444 -0.455 -1.03 -0.222 -0.233 -0.55 -2.3 -2.29630340333092 -4.5051095210269 -3.5093 -0.7542 1512305 ChemDiv3_000687 O=C(Oc1ccccc1N(C(=O)c2ccccc2)S(=O)(=O)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P06 compound treatment -1.056 -1.07 -2.41 -0.4 -0.411 -0.97 -0.986 -0.98230340333092 -1.92717757090112 -3.0591 -0.9471 3020711 ChemDiv3_000688 Cc1ccc(/N=C/c2cn(nc2c3ccccc3)c4ccccc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P07 compound treatment 0.182 0.171 0.39 0.556 0.545 1.28 0.081 0.0846965966690804 0.166165953287777 1.059 0.7845 1010956 ChemDiv3_000689 FC(F)(F)C(=O)Nc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P08 compound treatment 0.458 0.447 1.01 0.905 0.894 2.1 0.194 0.19769659666908 0.387860253412749 2.0202 0.8543 3117734 ChemDiv3_000690 CC(C)C1CCC(C)CC1OC(=O)Cn2c[n+](C)c3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P09 compound treatment 0.0 -0.0112 -0.03 0.304 0.293 0.69 -0.282 -0.27830340333092 -0.54600246215793 0.0687 0.0781 3020712 ChemDiv3_000691 OC(=O)CCn1c(SCCOc2ccccc2)nc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P10 compound treatment 0.136 0.125 0.28 -0.118 -0.129 -0.3 0.061 0.0646965966690804 0.126928024062118 0.0611 0.1413 3117735 ChemDiv3_000692 Cc1ccc(NC(=O)CN2C(=O)/C(=C\c3ccccc3)/SC2=S)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P11 compound treatment -0.333 -0.344 -0.78 -0.533 -0.544 -1.28 -0.725 -0.72130340333092 -1.41512259450627 -2.0032 -0.9729 3020713 ChemDiv3_000693 COc1cc2sc(C)nc2c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P12 compound treatment -0.937 -0.948 -2.14 -1.0 -1.01 -2.38 -0.907 -0.90330340333092 -1.77218775045977 -3.6297 -0.993 3117736 ChemDiv3_000694 CC1(CCC2(CC(=O)c3ccccc3)CC1)CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P13 compound treatment -0.421 -0.432 -0.97 -0.214 -0.225 -0.53 0.243 0.24669659666908 0.483993180015613 -0.588 -0.4863 3020714 ChemDiv3_000695 Nc1c(C#N)c(C(=O)c2ccc(Br)cc2)n3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P14 compound treatment -0.72 -0.731 -1.65 -1.5 -1.51 -3.55 -2.127 -2.12330340333092 -4.16570143322495 -5.4083 -0.9458 3117737 ChemDiv3_000696 CCNc1nc(F)cc(=O)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P15 compound treatment 1.818 1.81 2.94 1.947 1.94 3.15 1.99 1.99369659666908 2.66448522081064 5.0494 0.9977 1476541 ChemDiv3_000697 OC(=O)c1ccc(NS(=O)(=O)c2ccc3NC(=O)c4cccc2c34)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P16 compound treatment -2.722 -2.73 -6.16 -1.346 -1.36 -3.19 -3.24 -3.23630340333092 -6.34929219463286 -9.0652 -0.9639 1722951 ChemDiv3_000698 C1CCC2(C1)Cc3ccccc3-c4nnc(c5ccccc5)n42 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P17 compound treatment -1.0 -1.01 -2.28 -0.667 -0.678 -1.59 -2.797 -2.79330340333092 -5.48017206228452 -5.4002 -0.8787 3117738 ChemDiv3_000699 CCC(O)(CC)C1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P18 compound treatment -0.444 -0.455 -1.03 0.0 -0.0106 -0.02 -0.335 -0.33130340333092 -0.649982974605926 -0.982 -0.8084 1912570 ChemDiv3_000700 Cc1ccc(CCS(=O)(=O)c2ccc(cc2)C(C)(C)C)c[n+]1CC(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P19 compound treatment 0.0 -0.0112 -0.03 -0.4 -0.411 -0.97 -0.243 -0.23930340333092 -0.469488500167895 -0.8433 -0.785 3020715 ChemDiv3_000701 CN/C=C\1/C=C(N(C)C1=S)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P20 compound treatment 0.033 0.0218 0.05 0.136 0.125 0.3 0.195 0.19869659666908 0.389822149874032 0.4238 0.8625 3117739 ChemDiv3_000702 COc1ccc(/C=C\2/SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P21 compound treatment -0.316 -0.327 -0.74 0.5 0.489 1.15 0.611 0.61469659666908 1.20597107776774 0.9352 0.513 3020716 ChemDiv3_000703 COc1ccc(OCCSc2ncnc3[nH]cnc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P22 compound treatment 0.474 0.463 1.04 0.067 0.0564 0.13 0.13 0.13369659666908 0.262298879890641 0.8304 0.7661 1343334 ChemDiv3_000704 COC(=O)C1=C(C)NC2=C(C1c3ccncc3)C(=O)CC(C)(C)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P23 mock treatment 0.059 0.0478 0.11 0.067 0.0564 0.13 -0.113 -0.10930340333092 -0.214441960201113 0.0151 0.0549 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2002 P24 mock treatment 0.438 0.427 0.96 0.071 0.0604 0.14 0.492 0.49569659666908 0.972505398875065 1.199 0.8718 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A01 compound treatment -0.533 -0.544 -1.23 -0.538 -0.549 -1.29 -1.607 -1.60330340333092 -3.14551527335782 -3.2693 -0.9045 1702421 ChemDiv3_001057 CCc1nccn1C(=O)CCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A02 compound treatment -1.059 -1.07 -2.41 -1.714 -1.72 -4.06 -2.162 -2.15830340333092 -4.23436780936986 -6.1797 -0.9746 1479194 ChemDiv3_001058 Clc1ccc(cc1)C(=O)Nc2cc3ccccc3oc2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A03 compound treatment 0.75 0.739 1.67 0.6 0.589 1.39 0.674 0.67769659666908 1.32957055482856 2.5297 0.995 1673755 ChemDiv3_001059 Cc1ccc(cc1NC(=O)c2ccccc2)c3nc4ccccc4s3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A04 compound treatment -0.467 -0.478 -1.08 -0.214 -0.225 -0.53 2.029 2.03269659666908 2.68333065984388 0.6219 0.2116 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-] 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A05 compound treatment -0.5 -0.511 -1.15 0.0 -0.0106 -0.02 -1.563 -1.55930340333092 -3.05919182906137 -2.4458 -0.7482 1545532 ChemDiv3_001061 Cc1ccccc1NC(=O)CCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A06 compound treatment -0.35 -0.361 -0.81 -1.385 -1.4 -3.28 -0.684 -0.68030340333092 -1.33468483959367 -3.1361 -0.8624 1235446 ChemDiv3_001062 COC(=O)c1c(C)oc2ccc(cc12)N(C(=O)Oc3ccccc3)S(=O)(=O)c4ccc(C)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A07 compound treatment -0.2 -0.211 -0.48 -0.364 -0.375 -0.88 -0.761 -0.75730340333092 -1.48575086711246 -1.6414 -0.916 3118599 ChemDiv3_001063 CC1C(Cc2ccc(C)cc2)C(=O)N(C1=O)c3cccc(c3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A08 compound treatment -0.462 -0.473 -1.07 -0.8 -0.811 -1.91 -2.427 -2.42330340333092 -4.75427037160983 -4.4616 -0.8527 1351878 ChemDiv3_001064 CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)n2nc3ccccc3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A09 compound treatment 0.125 0.114 0.26 -0.333 -0.344 -0.81 -0.893 -0.88930340333092 -1.74472120000181 -1.3258 -0.6835 1662979 ChemDiv3_001065 CCCc1cc2c(=O)c(c(C)oc2cc1OC(=O)C)c3ccc4OCOc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A10 compound treatment 0.2 0.189 0.43 0.077 0.0664 0.16 0.246 0.24969659666908 0.489878869399462 0.6188 0.927 1457143 ChemDiv3_001066 Cc1ccc(cc1)S(=O)(=O)N2C(C3CC2C=C3)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A11 compound treatment -0.429 -0.44 -0.99 0.083 0.0724 0.17 -0.536 -0.53230340333092 -1.0443241633238 -1.0774 -0.7428 3020384 ChemDiv3_001067 O=C/1OC(=N\C1=C/C=C/c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A12 compound treatment 0.143 0.132 0.3 -0.154 -0.165 -0.39 0.028 0.0316965966690804 0.0621854408397814 -0.0161 -0.0327 3118600 ChemDiv3_001068 Clc1ccc(/C=C/2\C(=O)NC(=O)N(C2=O)c3ccc(Cl)cc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A13 compound treatment 0.231 0.22 0.5 0.167 0.156 0.37 0.196 0.19969659666908 0.391784046335315 0.7247 0.9914 3020385 ChemDiv3_001069 CC(C)n1c(nc2ccccc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A14 compound treatment 0.619 0.608 1.37 0.667 0.656 1.54 0.74 0.74369659666908 1.45905572127323 2.5249 0.9988 1226119 ChemDiv3_001070 Brc1ccc(NC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A15 compound treatment 1.111 1.1 2.35 0.875 0.864 2.03 1.208 1.21169659666908 2.1621896358891 3.7814 0.9982 3020386 ChemDiv3_001071 N#Cc1c(/N=C/c2ccccc2)sc3CCCCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A16 compound treatment 2.294 2.28 3.2 0.667 0.656 1.54 3.647 3.65069659666908 3.20959622982202 4.5904 0.9591 3118601 ChemDiv3_001072 CCC1=Nc2ccc(Br)cc2C(N1CC(=O)NN)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A17 compound treatment -0.231 -0.242 -0.55 0.0 -0.0106 -0.02 -1.022 -1.01830340333092 -1.9978058435073 -1.483 -0.716 1259740 ChemDiv3_001073 COc1ccc(cc1)C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A18 compound treatment -0.095 -0.106 -0.24 -0.714 -0.725 -1.7 0.283 0.28669659666908 0.562469038466931 -0.7976 -0.4404 3020387 ChemDiv3_001074 CC[n+]1c(/C=C/N(C)c2ccccc2)sc3ccc(OC)cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A19 compound treatment -1.071 -1.08 -2.44 -1.273 -1.28 -3.02 -2.337 -2.33330340333092 -4.57769969009437 -5.7946 -0.9655 1267587 ChemDiv3_001075 CCOc1ccc2nc(ccc2c1)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A20 compound treatment -0.75 -0.761 -1.72 -0.8 -0.811 -1.91 -2.071 -2.06730340333092 -4.05583523139311 -4.4331 -0.9238 3020388 ChemDiv3_001076 CCN1/C(=C/C2=CC(=O)CC(C)(C)C2)/Sc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A21 compound treatment -0.529 -0.54 -1.22 -1.0 -1.01 -2.38 -1.633 -1.62930340333092 -3.19652458135118 -3.9211 -0.9413 3118602 ChemDiv3_001077 Cc1n[nH]c(=S)n(/N=C/c2ccccc2)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A22 compound treatment 0.5 0.489 1.1 0.083 0.0724 0.17 0.4 0.40369659666908 0.792010924437035 1.1918 0.8714 1512849 ChemDiv3_001078 COc1ccccc1OC(C)C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A23 mock treatment 0.0 -0.0112 -0.03 -0.091 -0.102 -0.24 0.171 0.17469659666908 0.342736634803242 0.0454 0.1084 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 A24 mock treatment -0.786 -0.797 -1.8 -0.692 -0.703 -1.65 -0.885 -0.88130340333092 -1.72902602831154 -2.9899 -0.9994 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B01 compound treatment 0.133 0.122 0.27 -0.154 -0.165 -0.39 1.923 1.92669659666908 2.63105607905167 1.454 0.5439 3118603 ChemDiv3_001079 Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(NCCO)nc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B02 compound treatment -0.529 -0.54 -1.22 -0.5 -0.511 -1.2 -2.056 -2.05230340333092 -4.02640678447386 -3.7211 -0.8506 1487953 ChemDiv3_001080 COC(=O)c1c(NC(=O)C(C)C)sc2CCCc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B03 compound treatment 0.214 0.203 0.46 0.273 0.262 0.62 0.178 0.18169659666908 0.356469910032222 0.8262 0.9756 1608654 ChemDiv3_001081 COC(=O)C1=C(CCS1)NC(=O)c2ccc(cc2)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B04 compound treatment -0.333 -0.344 -0.78 -0.4 -0.411 -0.97 -0.192 -0.18830340333092 -0.369431780642465 -1.2188 -0.9428 1203988 ChemDiv3_001082 Cc1ccc(C)n1c2cccc(N)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B05 compound treatment 0.154 0.143 0.32 0.136 0.125 0.3 0.353 0.35669659666908 0.699801790756737 0.7602 0.9216 1593401 ChemDiv3_001083 CCCCn1c(S)nc2n(C)c(=O)[nH]c(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B06 compound treatment 1.733 1.72 2.88 1.867 1.86 3.1 2.333 2.33669659666908 2.81657721962688 5.0765 0.9992 3020389 ChemDiv3_001084 OC(=O)c1ccc(/C=C\2/C(=O)NC(=O)N(C2=O)c3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B07 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.072 -0.0683034033309196 -0.134004205288513 -0.1063 -0.7668 1483637 ChemDiv3_001085 COc1cc(cc(OC)c1OC)C(=O)N=C2C(=CC(=O)C=C2C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B08 compound treatment -1.067 -1.08 -2.43 -0.909 -0.92 -2.16 -1.643 -1.63930340333092 -3.21614354596401 -4.5089 -0.9856 1211323 ChemDiv3_001086 COc1ccc(CNc2ccc(F)cc2C)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B09 compound treatment 0.077 0.0658 0.15 0.154 0.143 0.34 1.616 1.61969659666908 2.45829252052739 1.6998 0.6838 1504008 ChemDiv3_001087 OC(=O)c1cccc(Nc2nc(c3ccccc3)c4ccccc4n2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B10 compound treatment 0.043 0.0318 0.07 0.167 0.156 0.37 0.347 0.35069659666908 0.688030411989039 0.6511 0.831 1495584 ChemDiv3_001088 CC1(C)Cc2c(C#N)c(NC(=O)C(c3ccccc3)c4ccccc4)sc2CO1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B11 compound treatment -0.083 -0.0942 -0.21 0.3 0.289 0.68 -0.228 -0.22430340333092 -0.440060053248651 0.0165 0.0197 1679056 ChemDiv3_001089 COc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCCc25 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B12 compound treatment -0.437 -0.448 -1.01 -0.154 -0.165 -0.39 0.218 0.22169659666908 0.43494576848354 -0.5557 -0.4765 3118604 ChemDiv3_001090 CC(C)(C)/N=c\1/cccccc1NCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B13 compound treatment -1.667 -1.68 -3.78 -1.231 -1.24 -2.92 -0.744 -0.74030340333092 -1.45239862727065 -4.7088 -0.9427 3020431 ChemDiv3_001091 CC1=C/C(=C/c2ccco2)/C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B14 compound treatment 0.333 0.322 0.73 0.818 0.807 1.9 0.86 0.86369659666908 1.69448329662719 2.4938 0.9422 1567047 ChemDiv3_001092 COc1cc(cc(OC)c1OC)C2NCCS2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B15 compound treatment -0.417 -0.428 -0.97 -0.5 -0.511 -1.2 -1.025 -1.02130340333092 -2.00369153289115 -2.4075 -0.9525 3118605 ChemDiv3_001093 Cn1c(=O)n(C)c2ncn(C=C)c2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B16 compound treatment -0.2 -0.211 -0.48 -0.273 -0.284 -0.67 0.084 0.0876965966690804 0.172051642671626 -0.5606 -0.6695 1521623 ChemDiv3_001094 Cc1ccccc1OCC(O)Cn2c3ccccc3c4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B17 compound treatment -0.267 -0.278 -0.63 0.05 0.0394 0.09 -0.096 -0.0923034033309196 -0.181089720359303 -0.413 -0.6266 3020432 ChemDiv3_001095 Oc1ccccc1c2cc(cc(n2)c3ccccc3)c4ccc5OCOc5c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B18 compound treatment -0.867 -0.878 -1.98 -1.118 -1.13 -2.65 -1.552 -1.54830340333092 -3.03761096798726 -4.4294 -0.9857 1643074 ChemDiv3_001096 CN(C)c1ccc(cc1)C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c5ccc(C)c(Cl)c5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B19 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.167 -0.16330340333092 -0.320384369110392 -0.3497 -0.8458 1726140 ChemDiv3_001097 CC1(C)Cc2c(sc3ncn4nc(COc5ccc(Cl)cc5)nc4c23)C(C)(C)N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B20 compound treatment -0.214 -0.225 -0.51 -0.545 -0.556 -1.31 -1.508 -1.50430340333092 -2.95128752369081 -2.7516 -0.8421 1237367 ChemDiv3_001098 O=C(C1c2ccccc2Oc3ccccc13)N4CCc5ccccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B21 compound treatment -0.357 -0.368 -0.83 -0.5 -0.511 -1.2 -1.751 -1.74730340333092 -3.42802836378257 -3.1518 -0.8459 3020434 ChemDiv3_001099 CC(C)(C)OC(=O)NC(=N)n1cccn1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B22 compound treatment -0.109 -0.12 -0.27 -0.231 -0.242 -0.57 -1.459 -1.45530340333092 -2.85515459708795 -2.1329 -0.7295 1449384 ChemDiv3_001100 COc1ccccc1NC(=O)c2cccc(c2)S(=O)(=O)N3CCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B23 mock treatment 0.143 0.132 0.3 0.182 0.171 0.4 0.151 0.15469659666908 0.303498705577583 0.5796 0.9896 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 B24 mock treatment 0.211 0.2 0.45 0.188 0.177 0.42 0.608 0.61169659666908 1.20008538838389 1.1939 0.8856 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C01 compound treatment 0.368 0.357 0.8 -0.2 -0.211 -0.5 -0.935 -0.93130340333092 -1.82712085137569 -0.8765 -0.4262 1056652 ChemDiv3_001101 CC(C)(C)NC(=O)c1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C02 compound treatment -0.282 -0.293 -0.66 -0.933 -0.944 -2.22 -1.927 -1.92330340333092 -3.77332214096837 -3.8416 -0.8677 1434405 ChemDiv3_001102 O=C(COc1ccc2ccccc2c1)Oc3ccc(cc3)C(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C03 compound treatment -0.357 -0.368 -0.83 -0.583 -0.594 -1.4 -2.105 -2.10130340333092 -4.12253971107673 -3.6655 -0.8272 1247192 ChemDiv3_001103 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C04 compound treatment -0.133 -0.144 -0.32 0.077 0.0664 0.16 1.179 1.18269659666908 2.13731053642898 1.1366 0.5244 3020435 ChemDiv3_001104 COc1ccc(cc1)c2cs/c(=N\c3ccccc3)/n2CCCN(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C05 compound treatment -0.281 -0.292 -0.66 -0.483 -0.494 -1.16 -1.73 -1.72630340333092 -3.38682853809563 -3.006 -0.8257 1348473 ChemDiv3_001105 O=C(Nc1cccc2ccccc12)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C06 compound treatment -1.579 -1.59 -3.58 -1.625 -1.64 -3.85 -2.844 -2.84030340333092 -5.57238119596482 -7.5081 -0.9799 1500590 ChemDiv3_001106 O=C(Nc1cc2c(ccc3ccccc32)oc1=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C07 compound treatment -0.25 -0.261 -0.59 -0.176 -0.187 -0.44 0.194 0.19769659666908 0.387860253412749 -0.3694 -0.4448 1484356 ChemDiv3_001107 CCN(CC)C(=S)SCc1cn2cccc(C)c2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C08 compound treatment -1.333 -1.34 -3.03 -1.692 -1.7 -4.01 -1.203 -1.19930340333092 -2.35290910299952 -5.4202 -0.9773 3020436 ChemDiv3_001108 O=C(Nc1ccc(C#N)cc1)/C=C/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C09 compound treatment -2.067 -2.08 -4.68 -2.077 -2.09 -4.91 -2.537 -2.53330340333092 -4.97007898235096 -8.4093 -0.9997 1425597 ChemDiv3_001109 CCOC(=O)c1ccc(o1)c2coc3cc(OC(=O)C)c(CC)cc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C10 compound treatment 0.2 0.189 0.43 0.174 0.163 0.38 -0.652 -0.64830340333092 -1.27190415283262 -0.2666 -0.1911 3118606 ChemDiv3_001110 O=C(Nc1ccccc1)/C(=C/c2ccccc2)/NC(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C11 compound treatment -1.375 -1.39 -3.12 -1.2 -1.21 -2.85 -2.204 -2.20030340333092 -4.31676746074374 -5.9404 -0.9832 3020437 ChemDiv3_001111 COc1ccccc1/C=C/C/2=N/C(=C\c3ccc4OCOc4c3)/C(=O)O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C12 compound treatment -0.389 -0.4 -0.9 -0.267 -0.278 -0.65 -0.676 -0.67230340333092 -1.31898966790341 -1.6593 -0.9612 3118607 ChemDiv3_001112 Cc1ccc(cc1)N2C(=O)NC(=O)/C(=C\c3ccccc3)/C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C13 compound treatment 0.313 0.302 0.68 1.647 1.64 2.94 1.339 1.34269659666908 2.26751204336334 3.4022 0.9004 1917708 ChemDiv3_001113 Sc1nc2ccccc2n1Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C14 compound treatment -0.05 -0.0612 -0.14 -0.467 -0.478 -1.12 -1.013 -1.00930340333092 -1.98014877535576 -1.8715 -0.8205 1591681 ChemDiv3_001114 Cc1cc(C)c2C3C=CCC3C(N4CC5CC=CC5c1c42)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C15 compound treatment -0.333 -0.344 -0.78 -0.182 -0.193 -0.45 -0.507 -0.50330340333092 -0.987429165946591 -1.2796 -0.9585 3118901 ChemDiv3_001115 Cc1sc(/N=C/c2cn(Cc3ccccc3)c4ccccc24)c(C#N)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C16 compound treatment -0.187 -0.198 -0.45 0.0 -0.0106 -0.02 1.338 1.34169659666908 2.26674897995624 1.0364 0.4486 3118746 ChemDiv3_001116 CSc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C17 compound treatment -0.214 -0.225 -0.51 -0.429 -0.44 -1.03 -1.107 -1.10330340333092 -2.16456704271635 -2.1398 -0.8727 1358774 ChemDiv3_001117 Clc1ccc(cc1)C(=O)COC(=O)C2CC=CCC2C(=O)OCC(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C18 compound treatment -0.576 -0.587 -1.32 -1.4 -1.41 -3.32 -3.38 -3.37630340333092 -6.62395769921248 -6.5043 -0.8643 3118747 ChemDiv3_001118 CC[n+]1ccccc1/C=C/N(C(=O)C)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C19 compound treatment -0.25 -0.261 -0.59 -0.875 -0.886 -2.08 -1.575 -1.57130340333092 -3.08273458659677 -3.3225 -0.882 1915904 ChemDiv3_001119 O=C1NC(=O)/C(=C\c2ccco2)/C(=O)N1c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C20 compound treatment -0.944 -0.955 -2.15 -0.786 -0.797 -1.87 0.561 0.56469659666908 1.10787625470359 -1.6853 -0.5504 3118748 ChemDiv3_001120 Cc1cc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)no1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C21 compound treatment -0.467 -0.478 -1.08 -0.714 -0.725 -1.7 0.176 0.17969659666908 0.352546117109656 -1.4029 -0.6852 3020438 ChemDiv3_001121 Cc1n[nH]c(=S)n(/N=C/C=C/c2ccccc2)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C22 compound treatment -0.55 -0.561 -1.26 -0.286 -0.297 -0.7 -1.617 -1.61330340333092 -3.16513423797065 -2.9605 -0.8509 1314862 ChemDiv3_001122 CC(Oc1ccc2ccccc2c1)C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C23 mock treatment 0.44 0.429 0.97 0.286 0.275 0.65 0.22 0.22369659666908 0.438869561406106 1.1855 0.9532 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 C24 mock treatment 0.211 0.2 0.45 0.111 0.1 0.24 0.234 0.23769659666908 0.466336111864067 0.6657 0.9647 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D01 compound treatment -0.692 -0.703 -1.58 3.417 3.41 3.77 2.858 2.86169659666908 3.00197717572367 2.9937 0.5903 3020439 ChemDiv3_001123 Clc1ccc(cc1)c2ncc3ccccn23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D02 compound treatment -1.048 -1.06 -2.39 -2.353 -2.36 -5.56 -2.627 -2.62330340333092 -5.14664966386642 -7.56 -0.9517 1146210 ChemDiv3_001124 CN(C)CCNc1cnn(c2ccccc2)c(=O)c1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D03 compound treatment -1.211 -1.22 -2.75 -0.889 -0.9 -2.12 -1.809 -1.80530340333092 -3.54181835853698 -4.8572 -0.9791 1432100 ChemDiv3_001125 COC(=O)C1=C(CCS1)NC(=O)c2ccc(cc2)S(=O)(=O)N3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D04 compound treatment -2.059 -2.07 -4.67 -1.174 -1.18 -2.79 -3.011 -3.00730340333092 -5.90001790499907 -7.7093 -0.961 1339626 ChemDiv3_001126 OC(=O)CCC(=O)Nc1sc2CCCCc2c1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D05 compound treatment -0.053 -0.0642 -0.14 0.353 0.342 0.81 -0.64 -0.63630340333092 -1.24836139529722 -0.3392 -0.2272 1228834 ChemDiv3_001127 CCCCc1c(O)nc(SCCN(C)C)n(c2ccccc2)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D06 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.019 0.0226965966690804 0.0445283726882349 -0.0032 -0.0563 3020440 ChemDiv3_001128 OC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D07 compound treatment -0.5 -0.511 -1.15 -1.133 -1.14 -2.69 -1.411 -1.40730340333092 -2.76098356694637 -3.8125 -0.9476 1175621 ChemDiv3_001129 Cc1c(Cl)c(O)c(Cl)c(C)c1N(S(=O)(=O)c2ccccc2)S(=O)(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D08 compound treatment 0.462 0.451 1.02 3.222 3.21 3.71 -0.439 -0.43530340333092 -0.854020206579351 2.2345 0.5673 1419799 ChemDiv3_001130 COc1ccc(CNCc2cccc(OC)c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D09 compound treatment 0.0 -0.0112 -0.03 -0.6 -0.611 -1.44 -0.18 -0.17630340333092 -0.34588902310707 -1.0435 -0.7062 1117976 ChemDiv3_001131 CCOC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D10 compound treatment -0.25 -0.261 -0.59 -0.267 -0.278 -0.65 -0.781 -0.77730340333092 -1.52498879633812 -1.5973 -0.9074 1501667 ChemDiv3_001132 COC(=O)c1ccc(Oc2nc(OC)nc(n2)N(C)C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D11 compound treatment 0.313 0.302 0.68 0.467 0.456 1.07 0.558 0.56169659666908 1.10199056531974 1.6489 0.9802 3118749 ChemDiv3_001133 COc1ccc(cc1)C(=O)N2N3ON=C(N3c4ccccc24)c5c(C)cc(C)cc5C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D12 compound treatment -0.059 -0.0702 -0.16 -0.667 -0.678 -1.59 -0.11 -0.10630340333092 -0.208556270817264 -1.132 -0.7008 1634877 ChemDiv3_001134 Cc1nc(=O)c(c(C)n1c2ccc(cc2)C(=O)O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D13 compound treatment 0.222 0.211 0.48 0.22 0.209 0.49 0.27 0.27369659666908 0.536964384470253 0.8688 0.9987 3118750 ChemDiv3_001135 COc1ccc(OC)c(c1)c2cc(on2)C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D14 compound treatment 0.579 0.568 1.28 1.188 1.18 2.54 0.688 0.69169659666908 1.35703710528652 2.9897 0.9484 1149659 ChemDiv3_001136 Cc1cc(nn1C(CC(=O)O)C(=O)O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D15 compound treatment 0.333 0.322 0.73 0.133 0.122 0.29 0.224 0.22769659666908 0.446717147251237 0.843 0.9374 3020658 ChemDiv3_001137 Cn1c(=O)n(Cc2ccccc2)c(=O)c3n(Cc4ccccc4)c(Cl)nc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D16 compound treatment -0.187 -0.198 -0.45 0.167 0.156 0.37 -0.281 -0.27730340333092 -0.544040565696647 -0.3596 -0.4527 1680766 ChemDiv3_001138 NS(=O)(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)N3CCOCC3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D17 compound treatment -0.053 -0.0642 -0.14 0.0 -0.0106 -0.02 1.805 1.80869659666908 2.56869614644322 1.3852 0.5384 1707287 ChemDiv3_001139 COc1ccc(cc1)c2nc(=O)c3ccccc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D18 compound treatment -0.526 -0.537 -1.21 -0.294 -0.305 -0.72 -0.183 -0.17930340333092 -0.351774712490919 -1.3158 -0.9073 3118751 ChemDiv3_001140 Cc1nc2ccccc2c(=O)n1NC(=O)/C=C/c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D19 compound treatment -0.037 -0.0482 -0.11 -0.3 -0.311 -0.73 -0.817 -0.81330340333092 -1.5956170689443 -1.4058 -0.7995 1655686 ChemDiv3_001141 C(Oc1ccccc1)c2nc3c4c5CCCCc5sc4ncn3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D20 compound treatment -0.24 -0.251 -0.57 -0.15 -0.161 -0.38 -1.257 -1.25330340333092 -2.4588515119088 -1.9646 -0.77 1270051 ChemDiv3_001142 CCN(C(=O)C1c2ccccc2Oc3ccccc13)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D21 compound treatment -0.765 -0.776 -1.75 -0.417 -0.428 -1.01 -0.601 -0.59730340333092 -1.17184743330719 -2.2674 -0.9716 3020662 ChemDiv3_001143 CC(C)(C)N1Sc2ccccc2NC1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D22 compound treatment -0.65 -0.661 -1.49 -0.941 -0.952 -2.24 -1.407 -1.40330340333092 -2.75313598110124 -3.7424 -0.9724 1371498 ChemDiv3_001144 Clc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCCCCC3)nc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D23 mock treatment -1.312 -1.32 -2.98 -1.857 -1.87 -4.39 -1.623 -1.61930340333092 -3.17690561673835 -6.0927 -0.9846 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 D24 mock treatment -0.941 -0.952 -2.15 -0.941 -0.952 -2.24 -0.686 -0.68230340333092 -1.33860863251624 -3.3044 -0.9783 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E01 compound treatment 0.333 0.322 0.73 0.364 0.353 0.83 0.66 0.66369659666908 1.3021040043706 1.6506 0.9671 3020664 ChemDiv3_001145 NN(CCC#N)C1=NS(=O)(=O)c2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E02 compound treatment -0.167 -0.178 -0.4 -0.214 -0.225 -0.53 -0.394 -0.39030340333092 -0.765734865821619 -0.979 -0.9662 1565298 ChemDiv3_001146 Cc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E03 compound treatment -0.545 -0.556 -1.25 -0.375 -0.386 -0.91 -1.021 -1.01730340333092 -1.99584394704602 -2.3998 -0.9503 1023964 ChemDiv3_001147 O=c1cc(ss1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E04 compound treatment -1.214 -1.23 -2.76 -0.933 -0.944 -2.22 -0.156 -0.15230340333092 -0.298803508036279 -3.0485 -0.8574 1128679 ChemDiv3_001148 OC(=O)C1CCCN(C1)S(=O)(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E05 compound treatment -0.083 -0.0942 -0.21 -0.056 -0.0666 -0.16 -0.377 -0.37330340333092 -0.732382625979809 -0.6358 -0.8168 3020666 ChemDiv3_001149 NC(=O)c1cccc(/N=C/c2cccc(Cl)c2Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E06 compound treatment 0.0 -0.0112 -0.03 -0.167 -0.178 -0.42 0.006 0.00969659666908038 0.0190237186915567 -0.2448 -0.5842 1433984 ChemDiv3_001150 COC(=O)C1=C(C)NC2=C(C1c3ccccc3)C(=O)CC(C2)c4ccc(Cl)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E07 compound treatment -0.875 -0.886 -2.0 -1.083 -1.09 -2.57 -2.113 -2.10930340333092 -4.13823488276699 -5.0278 -0.9547 1622867 ChemDiv3_001151 CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E08 compound treatment -0.333 -0.344 -0.78 -0.909 -0.92 -2.16 -1.314 -1.31030340333092 -2.57067961020192 -3.1811 -0.9225 3118752 ChemDiv3_001152 CC(C)c1cc(C(C)C)c(N)c(c1)C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E09 compound treatment -1.267 -1.28 -2.88 -1.667 -1.68 -3.95 -2.805 -2.80130340333092 -5.49586723397479 -7.1149 -0.9675 3020668 ChemDiv3_001153 CC(C)OC(=O)CCN1C(=O)/C(=C/c2ccccc2)/SC1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E10 compound treatment 0.318 0.307 0.69 0.231 0.22 0.52 0.159 0.16269659666908 0.319193877267846 0.883 0.9582 1484844 ChemDiv3_001154 CC(=O)Nc1ccc(cc1)N2C(SCC2=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E11 compound treatment -0.8 -0.811 -1.83 -0.75 -0.761 -1.79 -2.145 -2.14130340333092 -4.20101556952805 -4.5141 -0.9178 1314682 ChemDiv3_001155 O=C(Nc1nccs1)c2cccc(c2)S(=O)(=O)N3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E12 compound treatment -1.937 -1.95 -4.39 -1.812 -1.82 -4.29 -3.119 -3.11530340333092 -6.11190272281763 -8.5394 -0.9859 3020722 ChemDiv3_001156 COc1cc(/C=C\2/S/C(=N\c3cc(C)cc(C)c3)/NC2=O)cc(Br)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E13 compound treatment 0.615 0.604 1.36 0.667 0.656 1.54 0.739 0.74269659666908 1.45709382481195 2.5186 0.9987 1326481 ChemDiv3_001157 Sc1nnc(CCn2c3ccccc3c4ccccc24)n1CC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E14 compound treatment -0.846 -0.857 -1.93 -0.167 -0.178 -0.42 -0.346 -0.34230340333092 -0.671563835680038 -1.7444 -0.8356 3020724 ChemDiv3_001158 Cc1ccc(cc1)c2nnc(SCC=C)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E15 compound treatment -0.455 -0.466 -1.05 -0.222 -0.233 -0.55 -0.58 -0.57630340333092 -1.13064760762025 -1.5753 -0.962 1337418 ChemDiv3_001159 O=S(=O)(N1CCCCC1)c2ccc3ccccc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E16 compound treatment -0.786 -0.797 -1.8 -0.8 -0.811 -1.91 -0.04 -0.0363034033309196 -0.0712235185274585 -2.1795 -0.8315 3020725 ChemDiv3_001160 CN(/N=C/c1cccc(Br)c1)S(=O)(=O)c2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E17 compound treatment -0.357 -0.368 -0.83 -0.259 -0.27 -0.63 -1.376 -1.37230340333092 -2.69231719080147 -2.3997 -0.831 1502789 ChemDiv3_001161 Cc1ccc(cc1)C(=O)Nc2cc3ccccc3oc2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E18 compound treatment -0.111 -0.122 -0.28 -0.429 -0.44 -1.03 -0.49 -0.48630340333092 -0.954076926104781 -1.3069 -0.9115 1562439 ChemDiv3_001162 OCCc1c(c2ccccc2)n(Cc3ccccc3)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E19 compound treatment -0.4 -0.411 -0.93 -0.455 -0.466 -1.1 -1.401 -1.39730340333092 -2.74136460233354 -2.7502 -0.8888 1347662 ChemDiv3_001163 CC(NC(=O)COc1ccccc1C(C)(C)C)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E20 compound treatment -0.625 -0.636 -1.43 -1.182 -1.19 -2.81 -2.627 -2.62330340333092 -5.14664966386642 -5.4191 -0.898 3118753 ChemDiv3_001164 OC(=O)/C=C/C(=O)Nc1sc2CCCc2c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E21 compound treatment -0.083 -0.0942 -0.21 -0.5 -0.511 -1.2 -1.027 -1.02330340333092 -2.00761532581372 -1.9751 -0.8408 1411190 ChemDiv3_001165 COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)C(C)C)C(=O)OC)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E22 compound treatment -0.318 -0.329 -0.74 -0.059 -0.0696 -0.16 -0.227 -0.22330340333092 -0.438098156787368 -0.7758 -0.8846 3118754 ChemDiv3_001166 COc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E23 mock treatment 0.176 0.165 0.37 0.286 0.275 0.65 0.128 0.13169659666908 0.258375086968075 0.7377 0.9335 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 E24 mock treatment -0.062 -0.0732 -0.16 0.4 0.389 0.92 0.091 0.0946965966690804 0.185784917900607 0.5409 0.5699 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F01 compound treatment 0.118 0.107 0.24 0.154 0.143 0.34 0.237 0.24069659666908 0.472221801247916 0.6064 0.9652 1523805 ChemDiv3_001167 Clc1ccc(cc1Cl)c2csc(NC(=O)C3CC3)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F02 compound treatment 0.077 0.0658 0.15 1.0 0.989 2.33 0.578 0.58169659666908 1.1412284945454 2.0884 0.8043 1457223 ChemDiv3_001168 COc1ccccc1NC(=O)CSc2nc3ccccc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F03 compound treatment 0.462 0.451 1.02 0.2 0.189 0.45 0.49 0.49369659666908 0.968581605952499 1.4032 0.9527 1694096 ChemDiv3_001169 Cc1nc2cc(NC(=O)c3ccc(cc3)N4C(=O)CCC4=O)ccc2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F04 compound treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 -0.213 -0.20930340333092 -0.410631606329407 -0.1152 -0.2429 1719103 ChemDiv3_001170 CCC1(CC)Cc2ccccc2-c3nc4SCCn4c(=O)c31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F05 compound treatment 0.048 0.0368 0.08 0.0 -0.0106 -0.02 0.47 0.47369659666908 0.92934367672684 0.5701 0.6108 1784397 ChemDiv3_001171 CCCCc1c(O)nc(SCCC(=O)O)[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F06 compound treatment 0.231 0.22 0.5 -0.062 -0.0726 -0.17 -0.801 -0.79730340333092 -1.56422672556378 -0.7156 -0.4338 3118755 ChemDiv3_001172 COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F07 compound treatment -0.091 -0.102 -0.23 -0.2 -0.211 -0.5 -0.381 -0.37730340333092 -0.740230211824941 -0.8464 -0.92 1922655 ChemDiv3_001173 Cc1ccc(cc1)N2C(=O)/C(=C/C=C/c3ccccc3)/SC2=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F08 compound treatment -0.308 -0.319 -0.72 -0.7 -0.711 -1.67 1.657 1.66069659666908 2.48344806664231 0.0533 0.0173 1328915 ChemDiv3_001174 COc1cccc(c1)N2C(=O)CC(SCC(=O)Nc3ccc4ccccc4c3)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F09 compound treatment -1.077 -1.09 -2.45 -0.714 -0.725 -1.7 -2.083 -2.07930340333092 -4.0793779889285 -4.7555 -0.9406 1522826 ChemDiv3_001175 Cc1ccc2n(C)cc(C(=O)O)c(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F10 compound treatment -0.4 -0.411 -0.93 -0.214 -0.225 -0.53 -3.089 -3.08530340333092 -6.05304582897914 -4.3348 -0.7053 3118902 ChemDiv3_001176 O=C(COC(=O)c1cccs1)c2ccc3OCCOc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F11 compound treatment -0.786 -0.797 -1.8 -0.9 -0.911 -2.14 -1.819 -1.81530340333092 -3.56143732314981 -4.3304 -0.9564 3118903 ChemDiv3_001177 Cc1cc(C)c(C2=NON3N(C(=O)c4cccs4)c5ccccc5N32)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F12 compound treatment -0.762 -0.773 -1.74 -1.125 -1.14 -2.67 -1.499 -1.49530340333092 -2.93363045553927 -4.2423 -0.9789 1311807 ChemDiv3_001178 Cc1noc(n1)c2ccccc2OC(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F13 compound treatment -0.545 -0.556 -1.25 -0.727 -0.738 -1.74 -1.272 -1.26830340333092 -2.48827995882804 -3.1622 -0.9634 3020393 ChemDiv3_001179 CCOC(=O)c1cc(no1)c2cc(OC)ccc2OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F14 compound treatment 0.933 0.922 2.08 -0.2 -0.211 -0.5 0.534 0.53769659666908 1.05490505024895 1.5227 0.6391 1637396 ChemDiv3_001180 COc1nc(C)nc(NCC=C)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F15 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 -0.381 -0.37730340333092 -0.740230211824941 -0.7279 -0.8169 3118904 ChemDiv3_001181 Cc1ccc(cc1)C2C(=C(Oc3ccccc23)c4cccs4)C=C5C(=O)NC(=O)NC5=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F16 compound treatment 0.308 0.297 0.67 0.2 0.189 0.45 -0.169 -0.16530340333092 -0.324308162032958 0.4563 0.5264 1442359 ChemDiv3_001182 COc1ccc(OCC(O)Cn2nc(C)cc2C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F17 compound treatment -0.136 -0.147 -0.33 -0.25 -0.261 -0.61 -0.507 -0.50330340333092 -0.987429165946591 -1.1155 -0.923 3118905 ChemDiv3_001183 CN(C)c1ccc(N/C=C/2\N=C(OC2=O)c3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F18 compound treatment 0.385 0.374 0.84 0.438 0.427 1.01 0.85 0.85369659666908 1.67486433201436 2.034 0.9561 1362058 ChemDiv3_001184 COc1cccc(CC(=O)Nn2c(C)nc3ccccc3c2=O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F19 compound treatment -0.333 -0.344 -0.78 -0.5 -0.511 -1.2 -0.674 -0.67030340333092 -1.31506587498084 -1.9006 -0.9784 3118906 ChemDiv3_001185 C1CCc2c(C1)sc3ncn4nc(nc4c23)c5cccnc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F20 compound treatment -0.867 -0.878 -1.98 -1.182 -1.19 -2.81 -2.412 -2.40830340333092 -4.72484192469059 -5.4905 -0.94 1616159 ChemDiv3_001186 Cc1ccc(CNC(=O)C2c3ccccc3Oc4ccccc24)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F21 compound treatment -0.571 -0.582 -1.31 0.5 0.489 1.15 0.556 0.55969659666908 1.09806677239717 0.5411 0.2624 1782607 ChemDiv3_001187 CCC(CC(C)(C)O)c1n[nH]c(=S)n1CC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F22 compound treatment 0.462 0.451 1.02 0.154 0.143 0.34 0.014 0.0176965966690804 0.0347188903818202 0.8015 0.7482 3118907 ChemDiv3_001188 O=C(CSC1=NC(=O)C(C(=O)N1)c2ccccc2)NC3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F23 mock treatment 0.091 0.0798 0.18 0.111 0.1 0.24 -0.174 -0.17030340333092 -0.334117644339372 0.0474 0.106 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 F24 mock treatment 0.478 0.467 1.05 0.389 0.378 0.89 0.52 0.52369659666908 1.02743849979099 1.7147 0.9974 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G01 compound treatment -0.25 -0.261 -0.59 0.5 0.489 1.15 0.964 0.96769659666908 1.89852052860061 1.421 0.6186 3020400 ChemDiv3_001189 C=CCn1c(n[nH]c1=S)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G02 compound treatment 0.643 0.632 1.42 1.0 0.989 2.33 -0.592 -0.58830340333092 -1.15419036515564 1.4997 0.5062 1285595 ChemDiv3_001190 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nc-3c(CCc4ccccc34)s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G03 compound treatment 0.083 0.0718 0.16 -0.273 -0.284 -0.67 -0.683 -0.67930340333092 -1.33272294313239 -1.0611 -0.7078 1230309 ChemDiv3_001191 C[N+]1(CCC2CC1)C(=C)C2(O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G04 compound treatment -0.286 -0.297 -0.67 -0.538 -0.549 -1.29 -1.436 -1.43230340333092 -2.81003097847844 -2.7542 -0.8705 3118908 ChemDiv3_001192 COc1ccc2c(C)cc(Sc3nnnn3c4ccccc4)nc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G05 compound treatment 0.294 0.283 0.64 0.214 0.203 0.48 0.044 0.0476965966690804 0.0935757842203084 0.6984 0.8701 3020403 ChemDiv3_001193 Cc1ccc(/N=C\2/C(=O)Nc3ccccc23)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G06 compound treatment 0.294 0.283 0.64 0.286 0.275 0.65 -0.146 -0.14230340333092 -0.27918454342345 0.5809 0.611 1391577 ChemDiv3_001194 COC(=O)C1=C(C)NC2=C(C1c3ccccc3OC(C)C)C(=O)CC(C2)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G07 compound treatment -0.158 -0.169 -0.38 -0.062 -0.0726 -0.17 -0.291 -0.28730340333092 -0.563659530309476 -0.6442 -0.9181 1779181 ChemDiv3_001195 Cc1cc(=O)[nH]c(SC(C(=O)O)c2ccccc2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G08 compound treatment -1.211 -1.22 -2.75 -0.429 -0.44 -1.03 -1.485 -1.48130340333092 -2.90616390508131 -3.8654 -0.9346 1705952 ChemDiv3_001196 O=C(C(Sc1nc2ccccc2[nH]1)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G09 compound treatment -2.765 -2.78 -6.26 -2.8 -2.81 -6.61 -0.405 -0.40130340333092 -0.787315726895731 -7.8847 -0.8629 3020442 ChemDiv3_001197 COc1ccc(/C=N/N2C(=O)/C(=C/c3ccc(OC)cc3)/SC2=S)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G10 compound treatment 0.143 0.132 0.3 0.059 0.0484 0.11 -0.525 -0.52130340333092 -1.02274330224968 -0.3532 -0.3297 1503189 ChemDiv3_001198 CNC(=O)c1ccc2nc(N)sc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G11 compound treatment -1.28 -1.29 -2.91 -1.048 -1.06 -2.49 -2.4 -2.39630340333092 -4.70129916715519 -5.8324 -0.9618 1316072 ChemDiv3_001199 O=S(=O)(N1CCCC1)c2cccc(c2)c3nnc(o3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G12 compound treatment -1.304 -1.32 -2.96 -1.5 -1.51 -3.55 -2.071 -2.06730340333092 -4.05583523139311 -6.1048 -0.9921 3118909 ChemDiv3_001200 Cc1cc(/C=C/2\SC(=O)NC2=O)c(C)n1c3cc(C)cc(C)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G13 compound treatment 1.211 1.2 2.46 0.6 0.589 1.39 1.199 1.20269659666908 2.15453291688132 3.4628 0.9755 3020445 ChemDiv3_001201 CC(=C)Cn1c(SCC(=O)O)nnc1c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G14 compound treatment -0.125 -0.136 -0.31 0.5 0.489 1.15 0.007 0.0106965966690804 0.0209856151528397 0.4996 0.4192 3118910 ChemDiv3_001202 Cc1ccc(cc1)c2nnc(SC(=O)OCc3ccccc3)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G15 compound treatment 0.286 0.275 0.62 0.364 0.353 0.83 -0.147 -0.14330340333092 -0.281146439884733 0.6753 0.6287 3118911 ChemDiv3_001203 COc1ccc(cc1)n2cnc3cc(/N=C/c4nc5ccccc5n4C)ccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G16 compound treatment -0.267 -0.278 -0.63 -0.462 -0.473 -1.11 -0.906 -0.90230340333092 -1.77022585399848 -2.0259 -0.9283 3020449 ChemDiv3_001204 CN(/N=C/c1ccc(C)cc1)S(=O)(=O)c2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G17 compound treatment -0.842 -0.853 -1.92 -1.0 -1.01 -2.38 -1.647 -1.64330340333092 -3.22399113180914 -4.3442 -0.9777 3118912 ChemDiv3_001205 CCCCC(=O)/C=C/n1c(=S)oc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G18 compound treatment 0.053 0.0418 0.09 -0.154 -0.165 -0.39 1.716 1.71969659666908 2.51843857237248 1.2849 0.5039 3020450 ChemDiv3_001206 CNCCc1c(c2ccccc2)n(c3ccccc3)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G19 compound treatment -0.056 -0.0672 -0.15 -0.437 -0.448 -1.05 -0.808 -0.80430340333092 -1.57796000079276 -1.6064 -0.8441 1598116 ChemDiv3_001207 CC(C)(C)c1ccccc1OCC(=O)Nc2cccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G20 compound treatment -1.267 -1.28 -2.88 -1.0 -1.01 -2.38 -1.268 -1.26430340333092 -2.48043237298291 -4.468 -0.9965 1411248 ChemDiv3_001208 CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C31C(=O)Nc4ccccc43 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G21 compound treatment -0.333 -0.344 -0.78 -0.786 -0.797 -1.87 0.073 0.0766965966690804 0.150470781597514 -1.4429 -0.7095 1864191 ChemDiv3_001209 CCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G22 compound treatment -0.636 -0.647 -1.46 -1.062 -1.07 -2.52 -2.052 -2.04830340333092 -4.01855919862873 -4.6191 -0.9305 3020455 ChemDiv3_001210 O=C/1N(Cc2ccccc2)C(=S)S\C1=C/c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G23 mock treatment 0.105 0.0938 0.21 0.125 0.114 0.27 0.077 0.0806965966690804 0.158318367442645 0.3689 0.9782 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 G24 mock treatment -0.043 -0.0542 -0.12 0.063 0.0524 0.12 0.047 0.0506965966690804 0.0994614736041572 0.0581 0.2906 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H01 compound treatment 1.25 1.24 2.49 1.4 1.39 2.75 1.616 1.61969659666908 2.45829252052739 4.4444 0.9988 3118913 ChemDiv3_001211 O=C(/C(=C/1\Nc2ccccc2S1)/C#N)c3ccc(cc3)C(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H02 compound treatment 0.625 0.614 1.38 0.529 0.518 1.22 0.425 0.42869659666908 0.841058335969108 1.9885 0.981 3020457 ChemDiv3_001212 FC(F)(F)c1cccc(c1)N2C(=O)CC(C3CCCO3)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H03 compound treatment 0.286 0.275 0.62 -0.062 -0.0726 -0.17 -0.766 -0.76230340333092 -1.49556034941887 -0.6044 -0.3713 1133915 ChemDiv3_001213 CC1CCc2nc(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H04 compound treatment 1.0 0.989 2.23 0.933 0.922 2.17 0.714 0.71769659666908 1.40804641327988 3.3526 0.9819 1679724 ChemDiv3_001214 OC(=O)CCSc1nc2ccccc2n1C3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H05 compound treatment -0.238 -0.249 -0.56 -0.167 -0.178 -0.42 -0.414 -0.41030340333092 -0.804972795047278 -1.0302 -0.9657 3118914 ChemDiv3_001215 COc1ccc(OC)c(N/C=C(\C#N)/c2nc(cs2)c3cc4ccccc4oc3=O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H06 compound treatment -0.4 -0.411 -0.93 -0.04 -0.0506 -0.12 -0.586 -0.58230340333092 -1.14241898638794 -1.2634 -0.856 3020524 ChemDiv3_001216 Clc1ccc(SCCc2nc3ccccc3o2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H07 compound treatment -0.714 -0.725 -1.63 -2.0 -2.01 -4.73 -2.765 -2.76130340333092 -5.41739137552347 -6.8022 -0.9223 1413360 ChemDiv3_001217 Clc1ccc(SCC2=NN(C(=O)C2)c3nc4ccccc4s3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H08 compound treatment 0.19 0.179 0.4 0.211 0.2 0.47 -0.65 -0.64630340333092 -1.26798035991005 -0.2271 -0.1609 1533668 ChemDiv3_001218 Cc1ccc(SC2=NS(=O)(=O)c3ccccc23)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H09 compound treatment -2.0 -2.01 -4.53 -0.786 -0.797 -1.87 -1.637 -1.63330340333092 -3.20437216719631 -5.5492 -0.9471 3118915 ChemDiv3_001219 COc1ccc(OCCSc2nc3ccccc3s2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H10 compound treatment 2.571 2.56 3.32 2.941 2.93 3.61 2.495 2.49869659666908 2.87906304784484 5.6647 0.9958 1368307 ChemDiv3_001220 COc1ccc(cc1)C(=O)CSc2nc3cc(OC)ccc3[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H11 compound treatment -0.895 -0.906 -2.04 -0.933 -0.944 -2.22 -1.469 -1.46530340333092 -2.87477356170078 -4.1206 -0.9889 1480108 ChemDiv3_001221 COc1cc(cc(OC)c1OC)C(=O)NCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H12 compound treatment -1.8 -1.81 -4.08 -1.842 -1.85 -4.36 -1.572 -1.56830340333092 -3.07684889721292 -6.6496 -0.9899 1571229 ChemDiv3_001222 COc1ccc(cc1)C(=O)CC(CC(=O)c2ccc(OC)cc2)C#Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H13 compound treatment -0.263 -0.274 -0.62 -0.5 -0.511 -1.2 -1.297 -1.29330340333092 -2.53732737036011 -2.5152 -0.875 1449253 ChemDiv3_001223 CC(=O)Oc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H14 compound treatment -0.125 -0.136 -0.31 -0.579 -0.59 -1.39 -0.79 -0.78630340333092 -1.54264586448966 -1.8686 -0.8911 3020527 ChemDiv3_001224 COc1nc(nc(C)c1Br)N(CC=C)C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H15 compound treatment -0.214 -0.225 -0.51 0.357 0.346 0.81 0.161 0.16469659666908 0.323117670190412 0.364 0.3594 1303506 ChemDiv3_001225 COc1ccc(CCn2c(C)nc(=O)c(c2C)c3ccccc3)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H16 compound treatment -0.267 -0.278 -0.63 -0.105 -0.116 -0.27 -0.381 -0.37730340333092 -0.740230211824941 -0.9464 -0.9393 1333831 ChemDiv3_001226 NS(=O)(=O)c1ccc(cc1)N2C(=O)C3CC=CCC3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H17 compound treatment -0.364 -0.375 -0.85 -0.3 -0.311 -0.73 -0.62 -0.61630340333092 -1.20912346607156 -1.6082 -0.9767 3020529 ChemDiv3_001227 CCc1cc2c(=O)oc(nc2s1)c3ccc(Br)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H18 compound treatment 0.364 0.353 0.8 0.652 0.641 1.51 0.575 0.57869659666908 1.13534280516155 1.9858 0.9692 1332696 ChemDiv3_001228 CCC(C)NC(=O)Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H19 compound treatment 0.19 0.179 0.4 -0.059 -0.0696 -0.16 0.104 0.10769659666908 0.211289571897285 0.2602 0.538 1174891 ChemDiv3_001229 OC(=O)C1CC(=C(CC1C(=O)c2ccccc2)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H20 compound treatment 0.053 0.0418 0.09 0.235 0.224 0.53 -0.603 -0.59930340333092 -1.17577122622975 -0.3196 -0.2473 1219244 ChemDiv3_001230 CCCNC(=O)N(C)c1nncnc1C(=O)NC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H21 compound treatment -2.375 -2.39 -5.38 -1.333 -1.34 -3.16 -2.4 -2.39630340333092 -4.70129916715519 -7.6445 -0.9786 1493398 ChemDiv3_001231 O=C1N(CC2OCc3ccccc3CO2)C(=O)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H22 compound treatment -0.105 -0.116 -0.26 -0.375 -0.386 -0.91 -0.686 -0.68230340333092 -1.33860863251624 -1.4477 -0.8838 1293274 ChemDiv3_001232 Nc1nc(CSc2nnc3c4ccccc4[nH]c3n2)cs1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H23 mock treatment 0.056 0.0448 0.1 -0.125 -0.136 -0.32 0.107 0.11069659666908 0.217175261281134 -4.0E-4 -0.0011 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 H24 mock treatment 0.167 0.156 0.35 0.111 0.1 0.24 0.286 0.28969659666908 0.56835472785078 0.6673 0.9417 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I01 compound treatment -0.214 -0.225 -0.51 -0.231 -0.242 -0.57 -0.608 -0.60430340333092 -1.18558070853617 -1.3056 -0.9264 3119049 ChemDiv3_001233 CCn1c(n[nH]c1=S)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I02 compound treatment -0.6 -0.611 -1.38 -1.333 -1.34 -3.16 -2.346 -2.34230340333092 -4.59535675824592 -5.2734 -0.9179 3020534 ChemDiv3_001234 Cc1nc(SCC(=O)O)c2c3CCCCc3sc2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I03 compound treatment -0.545 -0.556 -1.25 -0.222 -0.233 -0.55 -0.79 -0.78630340333092 -1.54264586448966 -1.9303 -0.9363 1118354 ChemDiv3_001235 Cc1ccc(cc1)C(=O)Nc2ccc3OCCOc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I04 compound treatment -0.857 -0.868 -1.96 -0.5 -0.511 -1.2 -0.831 -0.82730340333092 -1.62308361940226 -2.7604 -0.9817 1277083 ChemDiv3_001236 CCOC(=O)c1[nH]cnc1C(=O)Nc2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I05 compound treatment -0.571 -0.582 -1.31 -0.5 -0.511 -1.2 -0.3 -0.29630340333092 -0.581316598461023 -1.7867 -0.9547 3119050 ChemDiv3_001237 COc1ccc(/C=N/n2cnc3n(C)c(=O)n(\N=C\c4ccc(OC)cc4)c(=O)c23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I06 compound treatment -0.889 -0.9 -2.03 -1.385 -1.4 -3.28 -1.706 -1.70230340333092 -3.33974302302484 -4.9952 -0.9787 3020597 ChemDiv3_001238 COC(=O)Sc1nnc(o1)c2ccc(Br)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I07 compound treatment -0.2 -0.211 -0.48 -0.333 -0.344 -0.81 -1.397 -1.39330340333092 -2.73351701648841 -2.3197 -0.8027 3020599 ChemDiv3_001239 Cc1cc(=O)[nH]c(SCC(=O)N)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I08 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.072 0.0756965966690804 0.148508885136231 0.0568 0.3722 3119051 ChemDiv3_001240 Cc1ccc(/N=C(\NC(=S)N)/c2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I09 compound treatment 0.417 0.406 0.91 -0.545 -0.556 -1.31 -1.21 -1.20630340333092 -2.3666423782285 -1.5928 -0.5581 3020601 ChemDiv3_001241 CN1CCN(CC1)NC(=O)CCN2C(=O)/C(=C\c3ccccc3)/SC2=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I10 compound treatment 0.429 0.418 0.94 0.0 -0.0106 -0.02 0.18 0.18369659666908 0.360393702954788 0.7374 0.7311 3119052 ChemDiv3_001242 CN(C)c1cc[n+](cc1)C(=O)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I11 compound treatment 0.4 0.389 0.88 0.154 0.143 0.34 0.232 0.23569659666908 0.462412318941501 0.9678 0.9245 3119053 ChemDiv3_001243 COc1ccccc1NC(=O)c/2cc3ccccc3o\c2=N/c4ccccc4F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I12 compound treatment -1.357 -1.37 -3.08 -1.429 -1.44 -3.39 -2.24 -2.23630340333092 -4.38739573334993 -6.2688 -0.9884 1781772 ChemDiv3_001244 Cc1cc(/C=C(\C#N)/c2ccccc2)c(C)n1c3cc(C)cc(C)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I13 compound treatment -0.286 -0.297 -0.67 -0.231 -0.242 -0.57 -0.812 -0.80830340333092 -1.58580758663789 -1.6304 -0.8994 1709347 ChemDiv3_001245 COc1ccc(cc1OC)c2nnc(S)n2c3ccccc3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I14 compound treatment -0.333 -0.344 -0.78 -0.923 -0.934 -2.2 -1.543 -1.53930340333092 -3.01995389983572 -3.4595 -0.9071 1417740 ChemDiv3_001246 OC(COc1cccc2cccnc12)Cn3c4ccccc4c5ccccc35 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I15 compound treatment 1.417 1.41 2.64 1.4 1.39 2.75 3.088 3.09169659666908 3.06976794483298 4.8835 0.9979 1639763 ChemDiv3_001247 CC(C)(C)c1ccc(Cn2c(=N)n(CC(=O)O)c3ccccc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I16 compound treatment -1.067 -1.08 -2.43 -0.786 -0.797 -1.87 -1.184 -1.18030340333092 -2.31563307023514 -3.822 -0.9941 3119054 ChemDiv3_001248 COc1ccc(CC/N=C/2\SCC(=O)N2Cc3ccccc3)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I17 compound treatment -0.692 -0.703 -1.58 -0.4 -0.411 -0.97 -0.23 -0.22630340333092 -0.443983846171217 -1.7291 -0.906 3020607 ChemDiv3_001249 Oc1ccccc1/C=N/N2C(=O)C3C4CC(C=C4)C3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I18 compound treatment -0.25 -0.261 -0.59 -0.833 -0.844 -1.98 -0.945 -0.94130340333092 -1.84673981598852 -2.5519 -0.9199 1913826 ChemDiv3_001250 COc1ccc(cc1)n2ccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I19 compound treatment -0.312 -0.323 -0.73 -0.5 -0.511 -1.2 -1.213 -1.20930340333092 -2.37252806761235 -2.4838 -0.9008 3119055 ChemDiv3_001251 CCN1C(=O)/C(=C/2\SC(=S)N(C2=O)c3cccc(Cl)c3)/c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I20 compound treatment 0.0 -0.0112 -0.03 -0.3 -0.311 -0.73 -0.651 -0.64730340333092 -1.26994225637133 -1.1696 -0.7982 1707679 ChemDiv3_001252 Cc1ccc(Oc2ccccc2)c(NC(=O)c3ccccc3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I21 compound treatment 1.154 1.14 2.4 0.455 0.444 1.05 1.929 1.93269659666908 2.6341057985058 3.5096 0.9452 1775109 ChemDiv3_001253 CC(C)n1c(=S)[nH]c2n(C)c(=O)[nH]c(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I22 compound treatment 0.111 0.0998 0.23 0.0 -0.0106 -0.02 0.382 0.38569659666908 0.756696788133942 0.5524 0.6994 3020611 ChemDiv3_001254 Oc1ccc(CN2CCCC2)c3cccnc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I23 mock treatment -0.091 -0.102 -0.23 0.1 0.0894 0.21 -0.073 -0.0693034033309196 -0.135966101749795 -0.09 -0.2646 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 I24 mock treatment 0.214 0.203 0.46 0.286 0.275 0.65 0.234 0.23769659666908 0.466336111864067 0.9073 0.9862 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J01 compound treatment -0.786 -0.797 -1.8 -1.333 -1.34 -3.16 -1.944 -1.94030340333092 -3.80667438081018 -5.0601 -0.9613 3119056 ChemDiv3_001255 CN1/C(=C(\C#N)/C(=O)c2ccc(F)cc2)/Nc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J02 compound treatment 0.0 -0.0112 -0.03 -0.778 -0.789 -1.86 -1.918 -1.91430340333092 -3.75566507281682 -3.2539 -0.7768 3020669 ChemDiv3_001256 COc1ccc(Br)cc1/C=C/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J03 compound treatment 0.5 0.489 1.1 0.727 0.716 1.69 1.263 1.26669659666908 2.20776691027983 2.8838 0.9651 3119057 ChemDiv3_001257 CC1=C(C(c2ccccc2)n3c(=O)/c(=C/c4cccs4)/sc3=N1)C(=O)Nc5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J04 compound treatment -1.412 -1.42 -3.21 -1.0 -1.01 -2.38 -2.702 -2.69830340333092 -5.29379189846264 -6.281 -0.9473 3020672 ChemDiv3_001258 Fc1ccccc1OCCSc2nc3ccccc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J05 compound treatment 0.063 0.0518 0.12 -0.107 -0.118 -0.28 -0.452 -0.44830340333092 -0.879524860576029 -0.6 -0.6457 3119058 ChemDiv3_001259 FC(F)(F)c1cccc(N/C=C(/C#N)\c2nc(cs2)c3ccc4OCOc4c3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J06 compound treatment -0.357 -0.368 -0.83 -0.214 -0.225 -0.53 -0.055 -0.0513034033309196 -0.100651965446703 -0.8423 -0.8517 3020674 ChemDiv3_001260 O=C/1N\C(=N/S(=O)(=O)c2ccccc2)\S\C1=C\c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J07 compound treatment 0.273 0.262 0.59 0.2 0.189 0.45 0.184 0.18769659666908 0.36824128879992 0.8106 0.9812 3119059 ChemDiv3_001261 CC1(C)CC(=O)C(=CNC2CCCC2)C(=O)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J08 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 1.625 1.62869659666908 2.46387544023427 1.594 0.6415 1223136 ChemDiv3_001262 OC(=O)CCC(=O)Nc1cccc(c1)c2nc3ccccc3[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J09 compound treatment 0.118 0.107 0.24 0.357 0.346 0.81 -0.631 -0.62730340333092 -1.23070432714568 -0.101 -0.0675 1160808 ChemDiv3_001263 CC(=O)Oc1ccccc1C(=O)N2CCCc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J10 compound treatment 0.0 -0.0112 -0.03 0.333 0.322 0.76 0.179 0.18269659666908 0.358431806493505 0.6303 0.751 1127019 ChemDiv3_001264 N=c1n(CC(=O)c2ccco2)c3ccccc3n1Cc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J11 compound treatment 0.182 0.171 0.39 0.444 0.433 1.02 0.014 0.0176965966690804 0.0347188903818202 0.831 0.7621 3020678 ChemDiv3_001265 O=C(CSc1nc2ccccc2s1)OCN3C(=O)c4ccccc4C3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J12 compound treatment 0.111 0.0998 0.23 0.133 0.122 0.29 0.638 0.64169659666908 1.25894228222237 1.023 0.7804 3119060 ChemDiv3_001266 C1C(=CC(=NN=C1c2cccs2)c3cccs3)c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J13 compound treatment -0.714 -0.725 -1.63 -0.538 -0.549 -1.29 -1.133 -1.12930340333092 -2.21557635070971 -2.968 -0.9761 1124209 ChemDiv3_001267 O=C(CCN1C(=O)c2ccccc2C1=O)Oc3ccc4c5CCCc5c(=O)oc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J14 compound treatment -0.091 -0.102 -0.23 0.333 0.322 0.76 -1.107 -1.10330340333092 -2.16456704271635 -0.9448 -0.4099 3020681 ChemDiv3_001268 CCNc1nc(NCC)nc(OCCOC(=O)C)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J15 compound treatment -1.0 -1.01 -2.28 -1.0 -1.01 -2.38 -1.885 -1.88130340333092 -3.69092248959448 -4.8194 -0.9743 1222243 ChemDiv3_001269 COc1ccc(cc1OC)C2=CC(c3ccccc3)c4ccccc4O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J16 compound treatment -0.733 -0.744 -1.68 -0.538 -0.549 -1.29 -1.832 -1.82830340333092 -3.58694197714649 -3.7845 -0.9087 1443019 ChemDiv3_001270 O=C(Nc1ccc(cc1)N2CCCCC2)c3ccncc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J17 compound treatment -0.303 -0.314 -0.71 -0.045 -0.0556 -0.13 -2.175 -2.17130340333092 -4.25987246336653 -2.9438 -0.6814 1518842 ChemDiv3_001271 CCOC(=O)c1cc2c3c4CCCCc4oc3cc(I)c2oc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J18 compound treatment -0.692 -0.703 -1.58 -1.0 -1.01 -2.38 -1.129 -1.12530340333092 -2.20772876486458 -3.5623 -0.9866 3020684 ChemDiv3_001272 FC(F)(F)c1ccccc1NC(=O)C2c3ccccc3Oc4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J19 compound treatment 0.1 0.0888 0.2 0.1 0.0894 0.21 0.192 0.19569659666908 0.383936460490183 0.4587 0.9529 3119061 ChemDiv3_001273 Fc1ccc(/N=C/2\SC(CC(=O)N2CCc3ccccc3)C(=O)NCCc4ccccc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J20 compound treatment -0.154 -0.165 -0.37 -0.1 -0.111 -0.26 -0.512 -0.50830340333092 -0.997238648253006 -0.9409 -0.8586 1484388 ChemDiv3_001274 Cc1cccc(NC(=O)c2ccc(C)c(c2)S(=O)(=O)N3CCCC3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J21 compound treatment -0.944 -0.955 -2.15 -0.214 -0.225 -0.53 -0.439 -0.43530340333092 -0.854020206579351 -2.0411 -0.8592 3020364 ChemDiv3_001275 CN(C)c1ccc(/C=C(\C#N)/C(=C(C#N)C#N)N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J22 compound treatment 0.316 0.305 0.69 -0.176 -0.187 -0.44 0.339 0.34269659666908 0.672335240298776 0.5314 0.5029 1381241 ChemDiv3_001276 Nc1ccccc1Nc2c(N)c(=O)oc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J23 mock treatment 0.1 0.0888 0.2 0.111 0.1 0.24 0.059 0.0626965966690804 0.123004231139553 0.323 0.9694 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 J24 mock treatment 0.263 0.252 0.57 0.222 0.211 0.5 0.308 0.31169659666908 0.611516449999004 0.9679 0.9965 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K01 compound treatment 1.8 1.79 2.92 -1.333 -1.34 -3.16 1.306 1.30969659666908 2.24201214854642 1.1576 0.2385 3020366 ChemDiv3_001277 Oc1ccccc1N2C(=O)/C(=C/c3ccc(Br)cc3)/C=C2c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K02 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -1.086 -1.08230340333092 -2.12336721702941 -1.2548 -0.5909 3119062 ChemDiv3_001278 CCOC(=O)c1cnn(c1N)c2nc(C)cc(C)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K03 compound treatment -0.667 -0.678 -1.53 -0.929 -0.94 -2.21 -2.41 -2.40630340333092 -4.72091813176802 -4.8843 -0.8991 1164643 ChemDiv3_001279 Cc1nn(c(C)c1Sc2n[nH]c(=O)[nH]c2=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K04 compound treatment -0.25 -0.261 -0.59 -0.462 -0.473 -1.11 -1.623 -1.61930340333092 -3.17690561673835 -2.8159 -0.8241 3119063 ChemDiv3_001280 Cc1ccc2nc(Nc3ccccc3)nc(c4ccccc4)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K05 compound treatment -0.76 -0.771 -1.74 -1.0 -1.01 -2.38 -1.659 -1.65530340333092 -3.24753388934454 -4.2511 -0.9697 1371214 ChemDiv3_001281 CCOC(=O)c1cnn(c1NC(=O)c2ccccc2F)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K06 compound treatment -0.733 -0.744 -1.68 -0.857 -0.868 -2.04 -1.727 -1.72330340333092 -3.38094284871178 -4.0988 -0.9553 3020371 ChemDiv3_001282 COC(=O)C(C)Sc1nnc(o1)c2ccc(Br)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K07 compound treatment 0.412 0.401 0.9 0.2 0.189 0.45 -0.249 -0.24530340333092 -0.481259878935593 0.501 0.4488 3119064 ChemDiv3_001283 Cc1nc(cs1)c2c(oc3cc(O)ccc3c2=O)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K08 compound treatment -1.0 -1.01 -2.28 -0.857 -0.868 -2.04 -0.936 -0.93230340333092 -1.82908274783697 -3.5503 -0.996 3020374 ChemDiv3_001284 Brc1ccc(cc1)n2c(nc(=S)c3CCCCc32)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K09 compound treatment -0.632 -0.643 -1.45 -0.632 -0.643 -1.51 0.284 0.28769659666908 0.564430934928214 -1.3839 -0.638 3119065 ChemDiv3_001285 CSc1nnc(c(=O)n1/N=C/c2c(O)ccc3ccccc23)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K10 compound treatment 0.381 0.37 0.83 0.625 0.614 1.45 0.66 0.66369659666908 1.3021040043706 2.0676 0.9769 3020376 ChemDiv3_001286 CCN(CC)C(=O)[n+]1ccc(OC)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K11 compound treatment -1.062 -1.07 -2.42 0.167 0.156 0.37 -0.049 -0.0453034033309196 -0.0888805866790049 -1.2355 -0.5046 1516068 ChemDiv3_001287 CCCOC(=O)C1=C(C)N(CC)C(=O)NC1c2ccccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K12 compound treatment -0.611 -0.622 -1.4 -0.057 -0.0676 -0.16 -1.393 -1.38930340333092 -2.72566943064328 -2.4751 -0.8064 3119198 ChemDiv3_001288 CCOC(=O)c1ccc(cc1)n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K13 compound treatment -1.65 -1.66 -3.74 -2.08 -2.09 -4.92 -2.16 -2.15630340333092 -4.23044401644729 -7.4437 -0.9938 3119199 ChemDiv3_001289 Cc1ccc(/C=N/c2ccc(Br)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K14 compound treatment -0.429 -0.44 -0.99 -0.385 -0.396 -0.93 -2.67 -2.66630340333092 -5.23101121170159 -4.1302 -0.7642 3020408 ChemDiv3_001290 COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)/c(=O)n2C1c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K15 compound treatment 2.938 2.93 3.46 3.286 3.28 3.73 2.685 2.68869659666908 2.94608061893533 5.8508 0.9954 1548396 ChemDiv3_001291 CC(C)(C)C(O)Cn1c(=N)n(CCN2CCCCC2)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K16 compound treatment -0.737 -0.748 -1.69 -1.0 -1.01 -2.38 -2.73 -2.72630340333092 -5.34872499937856 -5.4343 -0.8921 3020412 ChemDiv3_001292 CC1=NN(C(=O)c2ccc(Cl)cc2)C(C)(C)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K17 compound treatment -0.44 -0.451 -1.02 -0.619 -0.63 -1.48 -1.184 -1.18030340333092 -2.31563307023514 -2.7792 -0.9482 3119200 ChemDiv3_001293 Brc1cccc(c1)C2CC(=O)c3c(N2)ccc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K18 compound treatment -1.235 -1.25 -2.81 -1.5 -1.51 -3.55 -2.975 -2.97130340333092 -5.82938963239289 -7.039 -0.9535 1559376 ChemDiv3_001294 CCCCN1CCc2c([nH]c3c(C)cccc23)C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K19 compound treatment 0.421 0.41 0.92 0.357 0.346 0.81 0.426 0.42969659666908 0.843020232430391 1.4906 0.9986 3119201 ChemDiv3_001295 CCN1C(=O)/C(=C/2\SC(=S)N(C2=O)c3ccc(OC)cc3)/c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K20 compound treatment -0.437 -0.448 -1.01 -0.222 -0.233 -0.55 -1.382 -1.37830340333092 -2.70408856956916 -2.4603 -0.8374 1381466 ChemDiv3_001296 COc1ccc(cc1)n2c(nc3cc4OCOc4cc23)c5ccc(Br)cc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K21 compound treatment -0.526 -0.537 -1.21 -0.778 -0.789 -1.86 -1.19 -1.18630340333092 -2.32740444900284 -3.1138 -0.9691 1048818 ChemDiv3_001297 O=C(Oc1ccccc1)C(c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K22 compound treatment 0.429 0.418 0.94 0.471 0.46 1.08 0.722 0.72569659666908 1.42374158497014 1.9911 0.9849 1302006 ChemDiv3_001298 CCc1nc(C)cn1S(=O)(=O)c2cc(OC)ccc2OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K23 mock treatment -0.375 -0.386 -0.87 -0.385 -0.396 -0.93 -0.377 -0.37330340333092 -0.732382625979809 -1.4627 -0.9952 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 K24 mock treatment 0.2 0.189 0.43 0.308 0.297 0.7 0.292 0.29569659666908 0.580126106618477 0.9846 0.9811 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L01 compound treatment -2.0 -2.01 -4.53 -2.765 -2.78 -6.53 -1.871 -1.86730340333092 -3.66345593913652 -8.5022 -0.9714 3119202 ChemDiv3_001299 CN1/C(=C(\C#N)/C(=O)c2ccccc2NS(=O)(=O)c3ccc(C)cc3)/Nc4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L02 compound treatment -1.739 -1.75 -3.94 -2.65 -2.66 -6.26 -2.001 -1.99730340333092 -3.9185024791033 -8.1536 -0.9739 1913204 ChemDiv3_001300 OC(=O)/C=C/c1ccc(o1)c2ccc(Br)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L03 compound treatment -0.647 -0.658 -1.48 -0.353 -0.364 -0.86 -1.03 -1.02630340333092 -2.01350101519757 -2.5128 -0.9507 1267306 ChemDiv3_001301 Clc1ccc(OCC(=O)NCc2n[nH]c(=S)n2c3cccc(Cl)c3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L04 compound treatment -1.235 -1.25 -2.81 -0.609 -0.62 -1.46 -1.653 -1.64930340333092 -3.23576251057684 -4.3314 -0.957 1204085 ChemDiv3_001302 O=C1CC(CC(=C1)NC2CCCC2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L05 compound treatment -0.042 -0.0532 -0.12 -0.13 -0.141 -0.33 -0.98 -0.97630340333092 -1.91540619213342 -1.366 -0.7014 3119203 ChemDiv3_001303 Fc1ccccc1N/C=C(\C#N)/c2nc(cs2)c3cc4ccccc4oc3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L06 compound treatment 0.647 0.636 1.43 0.529 0.518 1.22 0.321 0.32469659666908 0.637021103995683 1.8993 0.956 3119204 ChemDiv3_001304 O=C/1N\C(=N\S(=O)(=O)c2ccccc2)\S\C1=C/3\C(=O)Nc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L07 compound treatment 0.389 0.378 0.85 -0.133 -0.144 -0.34 -0.485 -0.48130340333092 -0.944267443798366 -0.2485 -0.1889 3020464 ChemDiv3_001305 CC1(C)CC(=O)C(=CNCc2ccc(F)cc2)C(=O)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L08 compound treatment 0.429 0.418 0.94 0.895 0.884 2.08 2.603 2.60669659666908 2.91792828759768 3.4296 0.9256 1301856 ChemDiv3_001306 OC(=O)c1ccc(CN2C(=O)c3ccc(cc3C2=O)C(=O)O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L09 compound treatment 0.235 0.224 0.5 0.722 0.711 1.67 0.182 0.18569659666908 0.364317495877354 1.4679 0.8221 1358651 ChemDiv3_001307 OC1(N(CCc2ccccc2)C(=O)c3ccccc31)c4ncc[nH]4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L10 compound treatment 0.235 0.224 0.5 0.067 0.0564 0.13 -0.081 -0.0773034033309196 -0.151661273440059 0.2803 0.516 3119205 ChemDiv3_001308 O=C(CN1C2=NCCCN2c3ccccc13)c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L11 compound treatment 0.133 0.122 0.27 0.214 0.203 0.48 -0.053 -0.0493034033309196 -0.0967281725241367 0.379 0.6766 1633574 ChemDiv3_001309 CC1=C(C)CC(C(C1)C(=O)O)C(=O)c2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L12 compound treatment -0.067 -0.0782 -0.18 -0.133 -0.144 -0.34 -0.086 -0.0823034033309196 -0.161470755746474 -0.39 -0.9425 1136469 ChemDiv3_001310 Sc1nc2sc3CCCc3c2c(=O)n1Cc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L13 compound treatment -2.455 -2.47 -5.56 -3.647 -3.66 -8.6 -3.258 -3.25430340333092 -6.38460633093596 -11.8633 -0.9828 1155907 ChemDiv3_001311 CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)Oc3ccc4c5CCCc5c(=O)oc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L14 compound treatment -1.065 -1.08 -2.43 -2.8 -2.81 -6.61 -2.921 -2.91730340333092 -5.72344722348361 -8.5223 -0.9391 1677666 ChemDiv3_001312 CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L15 compound treatment -1.944 -1.96 -4.41 -1.5 -1.51 -3.55 -1.931 -1.92730340333092 -3.7811697268135 -6.7791 -0.9958 3119206 ChemDiv3_001313 COc1cc2cc(C)nc(Cc3cccc4ccccc34)c2cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L16 compound treatment -2.158 -2.17 -4.89 -1.652 -1.66 -3.91 -2.688 -2.68430340333092 -5.26632534800468 -8.1215 -0.9927 3020469 ChemDiv3_001314 CCCOC(=O)Nc1cccc(c1)C(=O)OCCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L17 compound treatment -0.885 -0.896 -2.02 -0.5 -0.511 -1.2 -1.172 -1.16830340333092 -2.29209031269975 -3.1831 -0.9696 3119207 ChemDiv3_001315 Cc1ccc(cc1)c2csc(NC(=O)/C=C/c3ccco3)c2C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L18 compound treatment -1.125 -1.14 -2.56 -0.529 -0.54 -1.27 -0.797 -0.79330340333092 -1.55637913971864 -3.11 -0.9556 1128259 ChemDiv3_001316 CCOc1ccc(NC(=O)C2c3ccccc3Oc4ccccc24)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L19 compound treatment 0.059 0.0478 0.11 0.063 0.0524 0.12 -0.018 -0.0143034033309196 -0.0280617963792338 0.1172 0.7055 3119208 ChemDiv3_001317 CN/1C(=O)CC(S\C1=N\c2ccc(I)cc2)C(=O)NCCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L20 compound treatment -0.318 -0.329 -0.74 -0.15 -0.161 -0.38 0.006 0.00969659666908038 0.0190237186915567 -0.6355 -0.7631 1229602 ChemDiv3_001318 Cc1ccc(cc1C(=O)Oc2cccc3cccnc23)S(=O)(=O)N4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L21 compound treatment -0.312 -0.323 -0.73 -0.059 -0.0696 -0.16 -0.32 -0.31630340333092 -0.620554527686681 -0.8734 -0.8996 1681096 ChemDiv3_001319 COc1cccc(C(O)c2nccn2C)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L22 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 -0.535 -0.53130340333092 -1.04236226686251 -0.9024 -0.7817 1212845 ChemDiv3_001320 CCn1c(C)nc2c(=O)oc3ccccc3c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L23 mock treatment 0.0 -0.0112 -0.03 0.357 0.346 0.81 0.528 0.53169659666908 1.04313367148125 1.0582 0.7993 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 L24 mock treatment -0.375 -0.386 -0.87 0.071 0.0604 0.14 0.201 0.20469659666908 0.40159352864173 -0.1886 -0.1946 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M01 compound treatment -0.937 -0.948 -2.14 -0.364 -0.375 -0.88 -1.18 -1.17630340333092 -2.30778548439001 -3.0751 -0.9414 3119209 ChemDiv3_001321 O=C/1N(C2CCCCC2)C(=S)S\C1=C/c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M02 compound treatment -1.167 -1.18 -2.66 -2.667 -2.68 -6.3 -2.811 -2.80730340333092 -5.50763861274248 -8.3498 -0.9512 3119210 ChemDiv3_001322 COC(=O)CN1C(c2ccccc2)c3cc(C)ccc3N=C1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M03 compound treatment -1.111 -1.12 -2.53 -0.6 -0.611 -1.44 0.599 0.60269659666908 1.18242832023234 -1.607 -0.5118 3020541 ChemDiv3_001323 Clc1ccc(/C=C/2\SC(=O)N(Cc3ccccc3)C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M04 compound treatment -1.7 -1.71 -3.86 -1.4 -1.41 -3.32 -2.094 -2.09030340333092 -4.10095885000262 -6.5104 -0.9962 3119211 ChemDiv3_001324 NNc1nc(c2ccccc2)c3cc(Cl)ccc3n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M05 compound treatment -0.824 -0.835 -1.88 -0.667 -0.678 -1.59 -1.258 -1.25430340333092 -2.46081340837008 -3.4279 -0.9838 3020543 ChemDiv3_001325 CC1=Nc2ccc(Br)cc2C(N1CC(=O)NN)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M06 compound treatment -0.12 -0.131 -0.3 -0.75 -0.761 -1.79 -0.983 -0.97930340333092 -1.92129188151727 -2.313 -0.8755 1584812 ChemDiv3_001326 CC(C(Cc1cc(C)cc(C)c1)C(=O)O)C(=O)NCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M07 compound treatment -1.045 -1.06 -2.38 -1.333 -1.34 -3.16 -0.897 -0.89330340333092 -1.75256878584694 -4.2112 -0.9731 1680758 ChemDiv3_001327 CCOC(=O)C(C)Oc1ccc2c(=O)c(coc2c1)c3csc(C)n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M08 compound treatment 0.0 -0.0112 -0.03 -0.154 -0.165 -0.39 -0.508 -0.50430340333092 -0.989391062407874 -0.8093 -0.7615 3020614 ChemDiv3_001328 Cn1/c(=N/C(=O)c2ccc(F)cc2)/sc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M09 compound treatment -0.062 -0.0732 -0.16 -0.182 -0.193 -0.45 -0.408 -0.40430340333092 -0.79320141627958 -0.8147 -0.8777 1701030 ChemDiv3_001329 C1OC(OCC12COC(OC2)c3cccnc3)c4cccnc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M10 compound treatment -0.105 -0.116 -0.26 -0.917 -0.928 -2.18 0.416 0.41969659666908 0.823401267817562 -0.9356 -0.3987 1243322 ChemDiv3_001330 COC(=O)c1cc(ccc1Cl)N2C(=O)C3C4OC(C)(C=C4)C3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M11 compound treatment 0.6 0.589 1.33 0.75 0.739 1.74 0.896 0.89969659666908 1.76511156923337 2.7897 0.9923 3119212 ChemDiv3_001331 CC(=O)N/C(=C\c1ccccc1)/C(=O)Nc2cccc(C#N)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M12 compound treatment 0.75 0.739 1.67 0.667 0.656 1.54 1.248 1.25169659666908 2.19553928066181 3.1206 0.9879 1297939 ChemDiv3_001332 OC(=O)c1cc(NC(=O)Cc2cccs2)cc(c1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M13 compound treatment 0.7 0.689 1.55 0.357 0.346 0.81 0.47 0.47369659666908 0.92934367672684 1.9035 0.9591 1112646 ChemDiv3_001333 Clc1ccc(cc1)C(=O)Nc2cccc(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M14 compound treatment 0.609 0.598 1.35 0.688 0.677 1.59 0.623 0.62669659666908 1.22951383530313 2.4079 0.9941 1527595 ChemDiv3_001334 O=C1CSC(N1C2CCCCC2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M15 compound treatment 0.875 0.864 1.95 0.615 0.604 1.42 1.326 1.32969659666908 2.25754551359015 3.2485 0.9835 1359293 ChemDiv3_001335 CCCn1c(=N)n(CC(O)c2ccccc2)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M16 compound treatment 0.889 0.878 1.98 0.563 0.552 1.3 0.76 0.76369659666908 1.49829365049889 2.7577 0.9843 1703127 ChemDiv3_001336 Cc1nn(C(CC(=O)O)C(=O)O)c(C)c1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M17 compound treatment 0.182 0.171 0.39 -0.067 -0.0776 -0.18 -0.142 -0.13830340333092 -0.271336957578318 -0.0397 -0.0786 3119213 ChemDiv3_001337 Cc1ccccc1C2CC(=O)c3c(N2)ccc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M18 compound treatment 0.296 0.285 0.64 0.0 -0.0106 -0.02 -0.778 -0.77430340333092 -1.51910310695427 -0.5208 -0.3157 3020623 ChemDiv3_001338 CCCCN1C(=O)/C(=C\2/Sc3ccc(OC)cc3N2C)/SC1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M19 compound treatment -0.857 -0.868 -1.96 -1.133 -1.14 -2.69 -1.463 -1.45930340333092 -2.86300218293308 -4.336 -0.9879 1127450 ChemDiv3_001339 COC(=O)c1c(NC(=O)c2c(C)onc2c3ccccc3Cl)sc4CCCCc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M20 compound treatment -0.389 -0.4 -0.9 -0.444 -0.455 -1.07 -1.027 -1.02330340333092 -2.00761532581372 -2.2973 -0.9388 1635195 ChemDiv3_001340 COc1ccc(NC(=O)Nc2c(SC)nsc2SC)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M21 compound treatment 0.588 0.577 1.3 -0.167 -0.178 -0.42 0.008 0.0116965966690804 0.0229475116141226 0.5227 0.3827 3119214 ChemDiv3_001341 Nc1ccc(cc1)C(=O)OCCCc2nc3cc4ccccc4cc3[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M22 compound treatment -1.75 -1.76 -3.97 -1.857 -1.87 -4.39 -2.232 -2.22830340333092 -4.37170056165966 -7.3525 -0.9989 1632781 ChemDiv3_001342 Cc1ccc(c(C)c1)S(=O)(=O)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M23 mock treatment 0.167 0.156 0.35 0.077 0.0664 0.16 0.06 0.0636965966690804 0.124966127600835 0.3651 0.9033 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 M24 mock treatment 0.556 0.545 1.23 0.154 0.143 0.34 0.273 0.27669659666908 0.542850073854102 1.2172 0.8792 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N01 compound treatment -1.059 -1.07 -2.41 -1.357 -1.37 -3.22 -2.361 -2.35730340333092 -4.62478520516516 -5.9203 -0.966 1638529 ChemDiv3_001343 COC(=O)C1=C(CCS1)NC(=O)c2ccccc2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N02 compound treatment -0.111 -0.122 -0.28 -1.187 -1.2 -2.82 -1.652 -1.64830340333092 -3.23380061411556 -3.6526 -0.8499 1175429 ChemDiv3_001344 Cc1c(oc2ccccc12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N03 compound treatment -0.083 -0.0942 -0.21 0.1 0.0894 0.21 -0.439 -0.43530340333092 -0.854020206579351 -0.4942 -0.5462 3119343 ChemDiv3_001345 CCOc1cccc(c1)S(=O)(=O)N=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N04 compound treatment -0.875 -0.886 -2.0 -0.929 -0.94 -2.21 -1.459 -1.45530340333092 -2.85515459708795 -4.0778 -0.9882 3020687 ChemDiv3_001346 N/C(=N\O)/CSc1nc2ccccc2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N05 compound treatment -0.538 -0.549 -1.24 -0.071 -0.0816 -0.19 -0.357 -0.35330340333092 -0.69314469675415 -1.2257 -0.8561 1691239 ChemDiv3_001347 CCOC(=O)C1CCCN(Cc2ccccc2)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N06 compound treatment -0.278 -0.289 -0.65 -0.375 -0.386 -0.91 -0.797 -0.79330340333092 -1.55637913971864 -1.7986 -0.9389 1225871 ChemDiv3_001348 COc1ccc(OCC(=O)N2CCN(CC2)S(=O)(=O)c3ccc(OC)cc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N07 compound treatment 0.5 0.489 1.1 0.385 0.374 0.88 0.45 0.45369659666908 0.890105747501182 1.6586 0.9944 3119344 ChemDiv3_001349 CCOC(=O)c1sc2nc[nH]c(=O)c2c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N08 compound treatment -0.267 -0.278 -0.63 0.0 -0.0106 -0.02 -0.371 -0.36730340333092 -0.720611247212111 -0.7924 -0.8293 1528087 ChemDiv3_001350 Cc1cc(C)nc(Nc2ncc(O)n2c3ccc(Cl)c(Cl)c3)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N09 compound treatment 0.909 0.898 2.02 -0.091 -0.102 -0.24 -0.035 -0.0313034033309196 -0.0614140362210438 0.995 0.488 1141041 ChemDiv3_001351 OC(=O)CCP(=O)(O)CN1CCCCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N10 compound treatment 4.091 4.08 3.78 3.4 3.39 3.76 3.938 3.94169659666908 3.27130209037818 6.2433 0.9979 1699621 ChemDiv3_001352 Clc1ccc(cc1Cl)C(=O)Cn2c(=N)n(Cc3ccccc3)c4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N11 compound treatment 0.455 0.444 1.0 0.4 0.389 0.92 0.353 0.35669659666908 0.699801790756737 1.5105 0.9896 3020690 ChemDiv3_001353 CCC1C(=O)NC(=NC1=O)SCC(=O)Nc2ccc(Br)cn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N12 compound treatment 0.333 0.322 0.73 -0.706 -0.717 -1.69 1.572 1.57569659666908 2.4304889335556 0.8488 0.2787 1287141 ChemDiv3_001354 CC(=O)Nc1ccc(cc1)C(=O)CSc2nc(C)cc(O)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N13 compound treatment 0.5 0.489 1.1 0.5 0.489 1.15 0.517 0.52069659666908 1.02155281040714 1.8907 0.9988 1716124 ChemDiv3_001355 Cc1cc(OC(=O)C2COc3ccccc3O2)cc(C)c1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N14 compound treatment 0.2 0.189 0.43 0.813 0.802 1.89 0.501 0.50469659666908 0.990162467026612 1.9073 0.8774 3119345 ChemDiv3_001356 CCN1OCN(C1=N)c2nc(nc(n2)N(C)C)N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N15 compound treatment 0.143 0.132 0.3 0.25 0.239 0.56 -0.059 -0.0553034033309196 -0.108499551291834 0.4341 0.672 3119346 ChemDiv3_001357 COc1ccc(cc1)c2cc3cc(OC)c(OC)cc3c(Cc4ccccc4)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N16 compound treatment 0.214 0.203 0.46 -0.154 -0.165 -0.39 0.158 0.16169659666908 0.317231980806564 0.2236 0.3298 1442772 ChemDiv3_001358 CCOC(=O)c1c[nH]c2c(C)c(Cl)ccc2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N17 compound treatment 0.077 0.0658 0.15 0.083 0.0724 0.17 -0.173 -0.16930340333092 -0.332155747878089 -0.0077 -0.0193 3119347 ChemDiv3_001359 Cc1cc(C)c2cccc(NC(=S)NC(=O)/C=C/c3ccccc3)c2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N18 compound treatment 0.524 0.513 1.16 0.647 0.636 1.5 1.082 1.08569659666908 2.04948525559693 2.715 0.9735 1476763 ChemDiv3_001360 CC1CC(C)CN(C1)C(=O)C2c3ccccc3Oc4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N19 compound treatment 0.133 0.122 0.27 0.083 0.0724 0.17 0.061 0.0646965966690804 0.126928024062118 0.3302 0.951 1211865 ChemDiv3_001361 COc1ccc(cc1)N2C(=O)CC(SCC(=O)O)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N20 compound treatment -0.538 -0.549 -1.24 -0.455 -0.466 -1.1 -0.455 -0.45130340333092 -0.885410549959878 -1.8582 -0.991 1518987 ChemDiv3_001362 O=C(N1CCCc2ccccc12)c3cccc(c3)S(=O)(=O)NC4CCCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N21 compound treatment -0.583 -0.594 -1.34 0.25 0.239 0.56 2.393 2.39669659666908 2.84034043192363 1.1918 0.3736 1331290 ChemDiv3_001363 CC1=C(C(NC(=O)N1)c2ccccc2)C(=O)Nc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N22 compound treatment -0.067 -0.0782 -0.18 -0.077 -0.0876 -0.21 -0.218 -0.21430340333092 -0.420441088635822 -0.4634 -0.9264 1486835 ChemDiv3_001364 Cc1nc2c(=O)oc3ccccc3c2n1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N23 mock treatment -0.1 -0.111 -0.25 -0.2 -0.211 -0.5 -0.17 -0.16630340333092 -0.326270058494241 -0.6191 -0.9614 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 N24 mock treatment 0.267 0.256 0.58 0.143 0.132 0.31 0.196 0.19969659666908 0.391784046335315 0.739 0.9678 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O01 compound treatment -0.937 -0.948 -2.14 -1.133 -1.14 -2.69 -0.96 -0.95630340333092 -1.87616826290776 -3.8704 -0.9887 1423808 ChemDiv3_001365 CCOc1ccc(cc1Br)C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O02 compound treatment -0.077 -0.0882 -0.2 -0.091 -0.102 -0.24 -1.375 -1.37130340333092 -2.69035529434018 -1.806 -0.6668 3119348 ChemDiv3_001366 CCN1C(=O)c2cccc3c(NC(=S)NC(=O)c4ccccc4)ccc1c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O03 compound treatment -0.933 -0.944 -2.13 -1.077 -1.09 -2.56 -2.715 -2.71130340333092 -5.31929655245932 -5.777 -0.9207 3020430 ChemDiv3_001367 Cc1cccc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3)/SC2=S)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O04 compound treatment -0.455 -0.466 -1.05 0.4 0.389 0.92 0.139 0.14269659666908 0.279955948042188 0.0839 0.059 1324540 ChemDiv3_001368 CCOc1ccc(NC(=O)NC2(CC3CC4CC(C3)C2)C4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O05 compound treatment -0.283 -0.294 -0.66 -0.071 -0.0816 -0.19 -0.717 -0.71330340333092 -1.39942742281601 -1.3016 -0.8341 1278554 ChemDiv3_001369 Clc1cccc(c1)C(=O)NCC(=O)Nc2ccc(Br)cc2C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O06 compound treatment -0.455 -0.466 -1.05 -0.125 -0.136 -0.32 -0.427 -0.42330340333092 -0.830477449043956 -1.2703 -0.9226 1711492 ChemDiv3_001370 CN1N=C(C(NC(=O)C)C1=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O07 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.232 -0.22830340333092 -0.447907639093783 -0.4233 -0.8163 1278126 ChemDiv3_001371 CC(C)Oc1ccc2c(=O)c(c(C)oc2c1)c3ccc4OCCOc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O08 compound treatment -0.25 -0.261 -0.59 0.1 0.0894 0.21 -0.077 -0.0733034033309196 -0.143813687594927 -0.3015 -0.47 3021156 ChemDiv3_001372 N(=c/1\scc(c2cccs2)n1c3ccccc3)\c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O09 compound treatment -0.765 -0.776 -1.75 -1.368 -1.38 -3.24 -1.512 -1.50830340333092 -2.95913510953595 -4.5909 -0.9714 3021157 ChemDiv3_001373 FC(F)(F)c1ccccc1/C=C/2\N=C(OC2=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O10 compound treatment 0.0 -0.0112 -0.03 0.5 0.489 1.15 1.229 1.23269659666908 2.17983487059358 1.9087 0.7742 3021158 ChemDiv3_001374 COc1ccccc1NC(=O)/C=C\c2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O11 compound treatment 0.364 0.353 0.8 0.2 0.189 0.45 0.452 0.45569659666908 0.894029540423748 1.2326 0.9653 3119349 ChemDiv3_001375 CCCCn1c(Cc2ccccc2)nc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O12 compound treatment 0.6 0.589 1.33 0.769 0.758 1.78 1.11 1.11369659666908 2.07559821722024 2.9947 0.9845 1533954 ChemDiv3_001376 OC(=O)c1cc(NC(=O)c2cccs2)cc(c1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O13 compound treatment 1.176 1.16 2.42 1.333 1.32 2.68 1.082 1.08569659666908 2.04948525559693 4.1313 0.9941 1377349 ChemDiv3_001377 Brc1ccc2oc(=O)c(cc2c1)C(=O)N3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O14 compound treatment 0.286 0.275 0.62 0.182 0.171 0.4 0.318 0.32169659666908 0.631135414611834 0.9549 0.9824 3119350 ChemDiv3_001378 CCOC(=O)CC/1=NN(C(=O)\C1=C/c2cc(OC)c(OC)cc2OC)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O15 compound treatment 0.333 0.322 0.73 0.462 0.451 1.06 0.255 0.25869659666908 0.507535937551009 1.325 0.9583 3021159 ChemDiv3_001379 CCn1c(/C=N/c2ccccc2)nc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O16 compound treatment 0.364 0.353 0.8 0.2 0.189 0.45 0.095 0.0986965966690804 0.193632503745738 0.8282 0.8887 1912932 ChemDiv3_001380 CCOC(=O)C1CNN=C1C(=O)OCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O17 compound treatment -0.233 -0.244 -0.55 -0.02 -0.0306 -0.07 -0.548 -0.54430340333092 -1.06786692085919 -0.9758 -0.8108 1144944 ChemDiv3_001381 CCOC(=O)c1ccc2nc(ccc2c1)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O18 compound treatment 0.214 0.203 0.46 0.077 0.0664 0.16 -0.055 -0.0513034033309196 -0.100651965446703 0.2961 0.5999 3021160 ChemDiv3_001382 CCN1/C(=C\C(=S)CC)/Sc2ccc(Cl)cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O19 compound treatment -0.154 -0.165 -0.37 -0.1 -0.111 -0.26 -0.274 -0.27030340333092 -0.530307290467666 -0.6713 -0.9615 1434944 ChemDiv3_001383 Brc1ccc(OCC(=O)NCC2CCCO2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O20 compound treatment -0.214 -0.225 -0.51 -0.091 -0.102 -0.24 -0.05 -0.0463034033309196 -0.0908424831402879 -0.4835 -0.8507 1002861 ChemDiv3_001384 CC(Oc1ccccc1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O21 compound treatment -1.389 -1.4 -3.16 -0.1 -0.111 -0.26 -1.283 -1.27930340333092 -2.50986081990215 -3.4214 -0.8467 3119351 ChemDiv3_001385 O=C(Nc1cc2c(ccc3ccccc32)oc1=O)/C=C/c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O22 compound treatment -0.571 -0.582 -1.31 -0.235 -0.246 -0.58 -0.747 -0.74330340333092 -1.4582843166545 -1.9331 -0.9453 3021161 ChemDiv3_001386 CCOC(=O)/C=C(\C)/Nc1ccc(Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O23 mock treatment 0.083 0.0718 0.16 -0.182 -0.193 -0.45 0.005 0.00869659666908038 0.0170618222302738 -0.1582 -0.3287 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 O24 mock treatment -0.609 -0.62 -1.4 -0.333 -0.344 -0.81 -0.908 -0.90430340333092 -1.77414964692105 -2.298 -0.9579 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P01 compound treatment -1.882 -1.89 -4.27 -3.05 -3.06 -7.2 -2.563 -2.55930340333092 -5.02108829034431 -9.5196 -0.9753 1607061 ChemDiv3_001387 COC(=O)C1=C(CCS1)NC(=O)c2cccc(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P02 compound treatment -0.471 -0.482 -1.09 -0.692 -0.703 -1.65 -2.329 -2.32530340333092 -4.56200451840411 -4.2156 -0.8478 3021162 ChemDiv3_001388 CN1CNC(=NS(=O)(=O)c2ccc(NC(=O)C)cc2)NC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P03 compound treatment -0.308 -0.319 -0.72 -0.077 -0.0876 -0.21 -0.247 -0.24330340333092 -0.477336086013027 -0.8099 -0.9124 1145842 ChemDiv3_001389 CCCCn1c(Br)nc2n(C)c(=O)[nH]c(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P04 compound treatment -1.5 -1.51 -3.41 -0.8 -0.811 -1.91 -2.03 -2.02630340333092 -3.97539747648051 -5.3627 -0.9625 1326168 ChemDiv3_001390 CCOC(=O)c1[nH]c(C(=O)O)c(CC)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P05 compound treatment -0.286 -0.297 -0.67 -0.263 -0.274 -0.64 -0.495 -0.49130340333092 -0.963886408411196 -1.3148 -0.9822 3119352 ChemDiv3_001391 CC1=CC(=O)C=C(C)C1=NS(=O)(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P06 compound treatment 0.688 0.677 1.53 0.714 0.703 1.65 1.091 1.09469659666908 2.05794884171017 3.0243 0.9917 1659137 ChemDiv3_001392 CC(C)CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P07 compound treatment 0.176 0.165 0.37 0.6 0.589 1.39 0.858 0.86169659666908 1.69055950370462 1.9911 0.8978 1602384 ChemDiv3_001393 COc1cccc(c1)C(=O)NCCN2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P08 compound treatment -0.045 -0.0562 -0.13 0.273 0.262 0.62 -0.392 -0.38830340333092 -0.761811072899053 -0.1565 -0.1583 3119353 ChemDiv3_001394 CC1CCc2sc(NC(=O)C(Cc3ccccc3)Cc4ccccc4)c(C#N)c2C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P09 compound treatment 0.688 0.677 1.53 0.941 0.93 2.19 0.851 0.85469659666908 1.67682622847564 3.1126 0.9878 3021163 ChemDiv3_001395 CCOC(=O)c1c(oc2ccc(O)c(CSCC(=O)Nc3ccccc3)c12)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P10 compound treatment -0.833 -0.844 -1.9 -0.667 -0.678 -1.59 -0.993 -0.98930340333092 -1.9409108461301 -3.1395 -0.9963 3119354 ChemDiv3_001396 Cc1cccc(c1)C(=O)Sc2cccccc2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P11 compound treatment -1.0 -1.01 -2.28 -1.167 -1.18 -2.77 -1.168 -1.16430340333092 -2.28424272685461 -4.2341 -0.9956 1345562 ChemDiv3_001397 Cc1ccc(o1)c2c(C#N)c(SCC=C)nc3CCCCc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P12 compound treatment 1.393 1.38 2.62 1.696 1.69 2.98 0.743 0.74669659666908 1.46494141065708 4.0812 0.9643 1469960 ChemDiv3_001398 CN1CCN(CCCN2C(SCC2=O)c3ccc(F)cc3)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P13 compound treatment 0.476 0.465 1.05 0.417 0.406 0.96 0.103 0.10669659666908 0.209327675436002 1.2778 0.8912 1737932 ChemDiv3_001399 COC(=O)COc1ccc2c(=O)c(coc2c1)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P14 compound treatment 0.438 0.427 0.96 -0.437 -0.448 -1.05 0.517 0.52069659666908 1.02155281040714 0.5373 0.3063 1405560 ChemDiv3_001400 Cc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P15 compound treatment 0.235 0.224 0.5 0.438 0.427 1.01 0.328 0.33169659666908 0.650754379224663 1.2475 0.9599 1711766 ChemDiv3_001401 CCc1nc(cc2cc(OC)c(OC)cc12)c3ccc(OC)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P16 compound treatment 0.125 0.114 0.26 0.688 0.677 1.59 0.209 0.21269659666908 0.417288700331993 1.3091 0.7852 3021164 ChemDiv3_001402 Cc1ccc(cc1C)S(=O)(=O)N2CCCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P17 compound treatment -0.3 -0.311 -0.7 -0.529 -0.54 -1.27 -0.581 -0.57730340333092 -1.13260950408153 -1.7917 -0.9737 1435290 ChemDiv3_001403 CC1(C)Cc2c(sc3ncn4nc(nc4c23)c5ccccc5)C(C)(C)N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P18 compound treatment 0.188 0.177 0.4 0.2 0.189 0.45 0.172 0.17569659666908 0.344698531264525 0.6864 0.9946 1603940 ChemDiv3_001404 COc1ccccc1NC(=O)C2c3ccccc3Oc4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P19 compound treatment -0.286 -0.297 -0.67 -0.444 -0.455 -1.07 -0.024 -0.0203034033309196 -0.0398331751469314 -1.0271 -0.8136 3119355 ChemDiv3_001405 CC(C)Oc1ccc(cc1)C2CC(=O)NNC2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P20 compound treatment -0.105 -0.116 -0.26 -0.556 -0.567 -1.33 -0.717 -0.71330340333092 -1.39942742281601 -1.7287 -0.8864 1788078 ChemDiv3_001406 Cc1ccc(cc1S(=O)(=O)N2CCCC2)S(=O)(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P21 compound treatment -0.944 -0.955 -2.15 -0.211 -0.222 -0.52 -1.054 -1.05030340333092 -2.06058653026836 -2.7337 -0.9036 3021165 ChemDiv3_001407 O=C(NN1C(=O)/C(=C\c2cccnc2)/SC1=S)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P22 compound treatment -0.952 -0.963 -2.17 -1.353 -1.36 -3.21 -1.556 -1.55230340333092 -3.04545855383239 -4.8638 -0.9871 1314274 ChemDiv3_001408 COc1ccc(cc1)n2nc3ccc(NC(=O)c4ccc(cc4)c5ccccc5)cc3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P23 mock treatment -0.913 -0.924 -2.08 -1.158 -1.17 -2.75 -1.414 -1.41030340333092 -2.76686925633022 -4.3873 -0.9922 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2004 P24 mock treatment -2.346 -2.36 -5.31 -2.81 -2.82 -6.64 -2.559 -2.55530340333092 -5.01324070449918 -9.7929 -0.9923 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A01 compound treatment -0.118 -0.129 -0.29 -0.462 -0.473 -1.11 -1.038 -1.03430340333092 -2.02919618688783 -1.9815 -0.8497 3118959 ChemDiv3_003873 COC(=O)C(CC(C)C)N1C=C(C(C(=C1)C(=O)OC)c2ccc(Br)cc2)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A02 compound treatment 0.158 0.147 0.33 -0.214 -0.225 -0.53 -0.513 -0.50930340333092 -0.999200544714289 -0.6908 -0.5866 3023755 ChemDiv3_003874 CN(C)c1ccc(cc1)n2cccc2C=C3C(=O)N(C)C(=S)N(C)C3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A03 compound treatment 0.857 0.846 1.91 0.583 0.572 1.35 0.801 0.80469659666908 1.57873140541149 2.7897 0.99 1344150 ChemDiv3_003875 CSc1nnc-2c(OC(C)Nc3ccccc32)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A04 compound treatment 0.75 0.739 1.67 0.357 0.346 0.81 0.641 0.64469659666908 1.26482797160622 2.1622 0.9634 3118960 ChemDiv3_003876 O=C(CSc1nnc(COc2ccccc2)o1)Nc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A05 compound treatment 0.458 0.447 1.01 0.529 0.518 1.22 0.453 0.45669659666908 0.895991436885031 1.8029 0.9918 3023867 ChemDiv3_003877 CCc1ccc2NC(=O)/C(=C/3\SC(=N)NC3=O)/c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A06 compound treatment 0.381 0.37 0.83 0.118 0.107 0.25 0.167 0.17069659666908 0.33488904895811 0.8205 0.8792 1867181 ChemDiv3_003878 CCOC(=O)c1c(C)n(Cc2ccccc2)c3ccc(OCC(O)CNC(C)(C)C)cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A07 compound treatment 0.3 0.289 0.65 0.786 0.775 1.82 0.734 0.73769659666908 1.44728434250554 2.2646 0.9366 3118961 ChemDiv3_003879 CCc1ccc(/C=N/n2c(C)nnc2n3nc(C)cc3C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A08 compound treatment -0.444 -0.455 -1.03 0.842 0.831 1.96 0.724 0.72769659666908 1.42766537789271 1.3612 0.5176 1292139 ChemDiv3_003880 O=C(N1c2ccccc2Sc3ccccc13)c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A09 compound treatment -0.375 -0.386 -0.87 0.714 0.703 1.65 0.608 0.61169659666908 1.20008538838389 1.1457 0.5157 3119097 ChemDiv3_003881 CN1C(=O)/C(=C/2\S\C(=N/c3ccc(F)cc3)\NC2=O)/c4cc(Br)cc(C)c14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A10 compound treatment 0.056 0.0448 0.1 0.267 0.256 0.6 0.099 0.10269659666908 0.20148008959087 0.5229 0.8121 3023868 ChemDiv3_003882 CCCn1c(C)cc(C)c(C#N)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A11 compound treatment 0.765 0.754 1.7 0.923 0.912 2.15 1.177 1.18069659666908 2.1355723440949 3.4532 0.9946 3023869 ChemDiv3_003883 CC(Cc1ccccc1)[n+]2[cH-]/c(=N\C(=O)N)/on2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A12 compound treatment 0.44 0.429 0.97 0.231 0.22 0.52 0.25 0.25369659666908 0.497726455244594 1.1448 0.9504 1249817 ChemDiv3_003884 COc1cccc(CN2CCN(CC2)C(=O)c3cccs3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A13 compound treatment 1.0 0.989 2.23 0.786 0.775 1.82 1.286 1.28969659666908 2.22623064200215 3.6253 0.9959 3119098 ChemDiv3_003885 Cc1ccc(Nc2nnc(c3ccc(C)c(c3)S(=O)(=O)NCC4CCCO4)c5ccccc25)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A14 compound treatment 0.533 0.522 1.18 0.154 0.143 0.34 1.409 1.41269659666908 2.31948792203376 2.213 0.8439 3023870 ChemDiv3_003886 C(Cc1c[nH]c2ccccc12)NCc3cccc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A15 compound treatment 0.5 0.489 1.1 0.636 0.625 1.47 0.662 0.66569659666908 1.30602779729317 2.2396 0.9932 1549146 ChemDiv3_003887 Clc1ccc(SCC(=O)Nc2ccc(cc2)c3nc4ncccc4o3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A16 compound treatment 0.733 0.722 1.63 0.615 0.604 1.42 0.944 0.94769659666908 1.85928259937495 2.8337 0.9941 3023871 ChemDiv3_003888 CCCN(CCC)C1=C(N(CC(=O)N)S(=O)(=O)c2ccccc12)C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A17 compound treatment -0.05 -0.0612 -0.14 -0.118 -0.129 -0.3 0.097 0.10069659666908 0.197556296668304 -0.1402 -0.3625 1118860 ChemDiv3_003889 CCN(CC)CCC(=O)N1N=C(CC1c2ccc(OC)cc2)c3ccc(C)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A18 compound treatment 0.444 0.433 0.98 0.5 0.489 1.15 -0.058 -0.0543034033309196 -0.106537654830551 1.1665 0.771 1173412 ChemDiv3_003890 Cc1cc(C)cc(Oc2coc3cc(OCC(=O)NCc4ccccc4)ccc3c2=O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A19 compound treatment -1.235 -1.25 -2.81 0.333 0.322 0.76 0.453 0.45669659666908 0.895991436885031 -0.6665 -0.2189 1387978 ChemDiv3_003891 CN(C)C1CS(=O)(=O)CC1N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A20 compound treatment 0.65 0.639 1.44 0.625 0.614 1.45 0.423 0.42669659666908 0.837134543046542 2.1492 0.9745 1867723 ChemDiv3_003892 COc1ccccc1COc2ccc3c4CCCCCc4c(=O)oc3c2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A21 compound treatment -0.375 -0.386 -0.87 0.769 0.758 1.78 0.975 0.97869659666908 1.92010138967472 1.6361 0.5924 1361724 ChemDiv3_003893 O=C(NCc1ccccc1)NC2CCS(=O)(=O)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A22 compound treatment 0.667 0.656 1.48 0.583 0.572 1.35 0.611 0.61469659666908 1.20597107776774 2.3272 0.9966 1233165 ChemDiv3_003894 Cc1oc(cc1COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A23 mock treatment -0.333 -0.344 -0.78 0.154 0.143 0.34 -0.03 -0.0263034033309196 -0.0516045539146291 -0.2829 -0.3338 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 A24 mock treatment 0.049 0.0378 0.09 0.214 0.203 0.48 0.079 0.0826965966690804 0.162242160365211 0.4192 0.818 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B01 compound treatment 0.706 0.695 1.57 0.556 0.545 1.28 0.917 0.92069659666908 1.80631139492031 2.6879 0.9906 3119099 ChemDiv3_003895 CN(/N=C/c1ccccc1)C2=NS(=O)(=O)c3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B02 compound treatment 0.1 0.0888 0.2 0.643 0.632 1.49 -0.537 -0.53330340333092 -1.04628605978508 0.3705 0.2025 3119100 ChemDiv3_003896 COC(=O)C1=C(C)N/C(=C/c2cc(C)n(c2C)c3ccc(OC)c(Cl)c3)/C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B03 compound treatment 0.471 0.46 1.04 0.643 0.632 1.49 0.422 0.42569659666908 0.835172646585259 1.9395 0.9716 3023872 ChemDiv3_003897 COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1OC(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B04 compound treatment 0.429 0.418 0.94 0.667 0.656 1.54 0.567 0.57069659666908 1.11964763347129 2.0817 0.9786 3023873 ChemDiv3_003898 Cc1ccc(cc1)c2c[n+]([O-])c3CCCc3[n+]2[O-] 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B05 compound treatment 0.929 0.918 2.07 0.467 0.456 1.07 1.49 1.49369659666908 2.37629948835841 3.1863 0.9572 3119101 ChemDiv3_003899 O=c1[nH]c2ccccc2n1CCCSc3nc4ccccc4[nH]3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B06 compound treatment 0.524 0.513 1.16 0.75 0.739 1.74 0.694 0.69769659666908 1.36880848405422 2.4619 0.9859 1401658 ChemDiv3_003900 CCOC(=O)c1c(oc2ccc(OCC(=O)OC)cc12)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B07 compound treatment 0.571 0.56 1.26 0.417 0.406 0.96 0.478 0.48169659666908 0.945038848417104 1.8262 0.9904 1210771 ChemDiv3_003901 CC(C)Cn1c(=O)c2cc3c(=O)n(CC(C)C)c(=O)c3c(C(=O)c4ccc(Cl)cc4)c2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B08 compound treatment 0.0 -0.0112 -0.03 0.818 0.807 1.9 0.995 0.99869659666908 1.95933931890038 2.2133 0.811 1511593 ChemDiv3_003902 CC1CCN(CC1)S(=O)(=O)c2ccc(NC(=O)c3ccc(cc3)C(C)(C)C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B09 compound treatment -0.154 -0.165 -0.37 0.643 0.632 1.49 0.74 0.74369659666908 1.45905572127323 1.4864 0.7022 1487762 ChemDiv3_003903 O=S(=O)(NCCC1(CC2CC3CC(C2)C1)C3)c4cccc5nsnc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B10 compound treatment 0.286 0.275 0.62 0.0 -0.0106 -0.02 0.58 0.58369659666908 1.14515228746796 1.0044 0.7713 3023874 ChemDiv3_003904 COc1cc(/C=C\2/C(=N)N3C=CSC3=NC2=O)cc(OC)c1OCCOc4ccc(C)c(C)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B11 compound treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 0.107 0.11069659666908 0.217175261281134 0.3567 0.7456 3119102 ChemDiv3_003905 CN(C)/C=N/c1c(C#N)cnn1c2ncnc3sc4CCCc4c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B12 compound treatment 0.5 0.489 1.1 0.231 0.22 0.52 0.905 0.90869659666908 1.78276863738492 1.9648 0.9101 3023875 ChemDiv3_003906 COc1ccc2N3C(=NC(=O)C(Cc4ccccc4)C3=O)Sc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B13 compound treatment 0.143 0.132 0.3 0.385 0.374 0.88 0.58 0.58369659666908 1.14515228746796 1.3412 0.9093 1072961 ChemDiv3_003907 O=c1n(Cc2ccccc2)nc(c3ccccc3)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B14 compound treatment 0.0 -0.0112 -0.03 0.571 0.56 1.32 -0.216 -0.21230340333092 -0.416517295713256 0.5061 0.366 1739914 ChemDiv3_003908 Clc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2NCCc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B15 compound treatment -0.235 -0.246 -0.55 -0.286 -0.297 -0.7 0.538 0.54169659666908 1.06275263609408 -0.1096 -0.079 3023876 ChemDiv3_003909 C(Sc1nc2ccccc2[nH]1)/C=C/c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B16 compound treatment 0.385 0.374 0.84 0.417 0.406 0.96 -0.013 -0.00930340333091962 -0.0182523140728191 1.0279 0.8065 1325550 ChemDiv3_003910 NC1=C(C#N)C(c2sc3ccccc3c2O1)c4ccccc4OC(=O)c5ccccc5Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B17 compound treatment 0.286 0.275 0.62 0.267 0.256 0.6 0.251 0.25469659666908 0.499688351705877 0.9944 0.9958 3023877 ChemDiv3_003911 CC(C)OC(=O)C1=c2s/c(=C\c3cccnc3)/c(=O)n2C(=C(C#N)C1c4cccnc4)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B18 compound treatment 0.526 0.515 1.16 0.667 0.656 1.54 0.961 0.96469659666908 1.89263483921676 2.6542 0.9815 3119103 ChemDiv3_003912 COc1ccc(CN2C(=O)CC(Cc3ccc(C)cc3)C2=O)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B19 compound treatment 0.278 0.267 0.6 0.6 0.589 1.39 0.626 0.62969659666908 1.23539952468698 1.8611 0.9534 1408601 ChemDiv3_003913 COc1ccc(CCNc2ncnc3sc4CCCCc4c23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B20 compound treatment 0.308 0.297 0.67 0.1 0.0894 0.21 -0.254 -0.25030340333092 -0.491069361242007 0.2242 0.2619 3023878 ChemDiv3_003914 N=C1NC(=O)/C(=C\c2cc3ccccc3nc2N4CCCCC4)/S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B21 compound treatment -0.333 -0.344 -0.78 0.833 0.822 1.93 1.099 1.10269659666908 2.06541596649719 1.8616 0.6344 1543973 ChemDiv3_003915 COc1ccc2CNCCc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B22 compound treatment 0.923 0.912 2.06 0.167 0.156 0.37 1.377 1.38069659666908 2.29607392761936 2.7247 0.878 3119104 ChemDiv3_003916 CC1CCN(CN2CC(COc3ccccc3C)OC2=O)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B23 mock treatment 0.0 -0.0112 -0.03 -0.182 -0.193 -0.45 -0.171 -0.16730340333092 -0.328231954955524 -0.4656 -0.8314 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 B24 mock treatment -0.133 -0.144 -0.32 -0.154 -0.165 -0.39 0.127 0.13069659666908 0.256413190506792 -0.2631 -0.4642 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C01 compound treatment -0.5 -0.511 -1.15 -0.2 -0.211 -0.5 -0.986 -0.98230340333092 -1.92717757090112 -2.0639 -0.8976 3119105 ChemDiv3_003917 COC(=O)C1=CN(C=C(C1c2ccsc2)C(=O)OC)c3cccc(c3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C02 compound treatment 0.857 0.846 1.91 0.7 0.689 1.62 -1.742 -1.73830340333092 -3.41037129563102 0.0681 0.0161 3023910 ChemDiv3_003918 Cn1c(=O)n(C)c2cc(/C=C/3\C(=O)NC(=S)N(CC=C)C3=O)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C03 compound treatment 0.722 0.711 1.6 0.467 0.456 1.07 0.661 0.66469659666908 1.30406590083188 2.2979 0.987 3119106 ChemDiv3_003919 CSC1=N/C(=C\c2ccccc2C)/C(=O)S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C04 compound treatment 0.571 0.56 1.26 0.583 0.572 1.35 0.508 0.51169659666908 1.00389574225559 2.0856 0.9928 3119107 ChemDiv3_003920 COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(F)ccc3C)o2)cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C05 compound treatment 0.125 0.114 0.26 0.0 -0.0106 -0.02 0.648 0.65169659666908 1.2785612468352 0.8719 0.6685 3023911 ChemDiv3_003921 C=CCN1C(=O)/C(=C/2\S/C(=N\c3ccccc3)/N(C2=O)c4ccccc4)/c5ccccc15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C06 compound treatment 0.588 0.577 1.3 0.313 0.302 0.71 0.23 0.23369659666908 0.458488526018935 1.4261 0.9192 1871099 ChemDiv3_003922 Cc1cccc(c1)N2C(=O)CC(Sc3nccc(C)n3)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C07 compound treatment -0.333 -0.344 -0.78 -0.5 -0.511 -1.2 -0.569 -0.56530340333092 -1.10906674654613 -1.7817 -0.9846 3023912 ChemDiv3_003923 CSC1=N/C(=C\C=C\c2cccs2)/C(=O)S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C08 compound treatment 0.733 0.722 1.63 0.357 0.346 0.81 0.399 0.40269659666908 0.790049027975752 1.866 0.9406 1871152 ChemDiv3_003924 O=C(Cc1cccs1)N2c3ccccc3Sc4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C09 compound treatment -0.437 -0.448 -1.01 -1.417 -1.43 -3.36 -2.059 -2.05530340333092 -4.03229247385771 -4.8502 -0.9076 3023913 ChemDiv3_003925 CCSC1=N/C(=C\c2ccc(C)s2)/C(=O)S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C10 compound treatment 0.313 0.302 0.68 0.652 0.641 1.51 -0.078 -0.0743034033309196 -0.14577558405621 1.1798 0.71 3119108 ChemDiv3_003926 CCCN1C(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C(=C(C#N)C1=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C11 compound treatment 0.476 0.465 1.05 2.727 2.72 3.53 0.839 0.84269659666908 1.65328347094025 3.598 0.8912 3023914 ChemDiv3_003927 N=c1[cH-][n+](CCc2ccccc2)no1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C12 compound treatment 0.5 0.489 1.1 0.357 0.346 0.81 0.314 0.31769659666908 0.623287828766702 1.4665 0.9741 1216628 ChemDiv3_003928 CCOc1cc(CN2CCN(CC2)C(=O)COc3ccc(C)cc3)ccc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C13 compound treatment 0.533 0.522 1.18 2.154 2.14 3.26 2.555 2.55869659666908 2.90091426928371 4.2389 0.9372 3023915 ChemDiv3_003929 COc1ccc(cc1)c2nnc(Nc3cccc(c3)C(F)(F)F)c4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C14 compound treatment 0.4 0.389 0.88 0.0 -0.0106 -0.02 0.114 0.11769659666908 0.230908536510114 0.6249 0.6893 3119109 ChemDiv3_003930 COc1cccc(CNCCc2c[nH]c3ccccc23)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C15 compound treatment -1.357 -1.37 -3.08 -1.429 -1.44 -3.39 -0.922 -0.91830340333092 -1.80161619737901 -4.7759 -0.9703 1485768 ChemDiv3_003931 CCC(=O)NC(c1ccco1)c2cc(Cl)c3cccnc3c2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C16 compound treatment 0.538 0.527 1.19 0.667 0.656 1.54 0.783 0.78669659666908 1.5434172691084 2.4682 0.9931 1522564 ChemDiv3_003932 Cc1nc(NCCN2CCOCC2)c3sc4nc5CC(C)(C)OCc5cc4c3n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C17 compound treatment 0.375 0.364 0.82 0.529 0.518 1.22 1.115 1.11869659666908 2.08019431795698 2.3786 0.9339 3119239 ChemDiv3_003933 COc1ccc(cc1)C2CC(=NN2C(=O)CCN3CCOCC3)c4ccc(Br)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C18 compound treatment -0.824 -0.835 -1.88 0.375 0.364 0.86 0.258 0.26169659666908 0.513421626934857 -0.2955 -0.1386 1139781 ChemDiv3_003934 CC(C)COC(=O)c1ccc2NC(C3CC=CC3c2c1)c4ccc(Cl)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C19 compound treatment 0.429 0.418 0.94 0.917 0.906 2.13 0.326 0.32969659666908 0.646830586302097 2.1483 0.888 1505314 ChemDiv3_003935 O=S1(=O)CCC(C1)N2C(=S)SC3CS(=O)(=O)C=C32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C20 compound treatment -0.286 -0.297 -0.67 0.273 0.262 0.62 0.196 0.19969659666908 0.391784046335315 0.1959 0.1975 1867708 ChemDiv3_003936 COc1cc(COc2ccc3c4CCCc4c(=O)oc3c2)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C21 compound treatment 0.882 0.871 1.96 0.0 -0.0106 -0.02 -0.318 -0.31430340333092 -0.616630734764116 0.7629 0.3708 1172275 ChemDiv3_003937 CC1(CCS(=O)(=O)C1)NC(=S)Nc2ccc(O)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C22 compound treatment 0.333 0.322 0.73 0.464 0.453 1.07 0.324 0.32769659666908 0.642906793379531 1.4058 0.9754 1132860 ChemDiv3_003938 CN(C)C(=O)COc1cc2oc(=O)c3CCCc3c2cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C23 mock treatment 0.357 0.346 0.78 0.0 -0.0106 -0.02 0.281 0.28469659666908 0.558545245544365 0.7582 0.7903 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 C24 mock treatment 0.318 0.307 0.69 0.0 -0.0106 -0.02 0.122 0.12569659666908 0.246603708200378 0.5273 0.7177 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D01 compound treatment 0.526 0.515 1.16 0.579 0.568 1.34 1.197 1.20069659666908 2.15282361736156 2.6849 0.9633 3023916 ChemDiv3_003939 O=S1(=O)N=C(N(CCC#N)/N=C/c2ccccc2)c3ccccc31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D02 compound treatment 0.429 0.418 0.94 0.933 0.922 2.17 0.16 0.16369659666908 0.321155773729129 1.982 0.8302 3119240 ChemDiv3_003940 COC(=O)C/1=C(C)NC(=O)\C1=C\c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D03 compound treatment 1.0 0.989 2.23 1.0 0.989 2.33 1.231 1.23469659666908 2.18149949652817 3.8902 0.9996 3023917 ChemDiv3_003941 CCC(C)N1C(=O)S/C(=C/c2ccc3n(C)c(=O)n(C)c3c2)/C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D04 compound treatment 0.824 0.813 1.83 0.941 0.93 2.19 0.87 0.87369659666908 1.71410226124002 3.3111 0.9945 3119241 ChemDiv3_003942 [O-][n+]1cc(c2ccc(F)cc2)[n+]([O-])c3CCCc31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D05 compound treatment 0.643 0.632 1.42 0.68 0.669 1.57 0.696 0.69969659666908 1.37273227697678 2.524 0.9983 3119242 ChemDiv3_003943 CCC(Sc1nnnn1c2ccccc2)C(=O)Nc3sc4CCCCc4c3C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D06 compound treatment 0.95 0.939 2.12 0.9 0.889 2.09 1.21 1.21369659666908 2.16388336700691 3.6791 0.9999 3023918 ChemDiv3_003944 CCCCc1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D07 compound treatment 0.957 0.946 2.13 1.05 1.04 2.39 -0.307 -0.30330340333092 -0.595049873690003 2.266 0.6959 3119243 ChemDiv3_003945 COc1ccccc1CC(=O)Nc2ccc(cc2)c3nc4ccccc4[nH]3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D08 compound treatment 0.792 0.781 1.76 0.636 0.625 1.47 0.954 0.95769659666908 1.87890156398778 2.9504 0.995 3023919 ChemDiv3_003946 OC(Cn1c2ccccc2c3ccccc13)C[n+]4cccc5cccc(O)c45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D09 compound treatment 1.278 1.27 2.52 1.2 1.19 2.55 1.404 1.40769659666908 2.31586694210185 4.2669 0.9991 3119244 ChemDiv3_003947 Nc1nc(SCC(=O)NCc2ccco2)c(C#N)cc1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D10 compound treatment 1.125 1.11 2.37 1.143 1.13 2.49 1.367 1.37069659666908 2.28863876977206 4.1285 0.9994 3119245 ChemDiv3_003948 COc1ccccc1N(C(=O)NCc2ccccc2)C3=NCC(C)S3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D11 compound treatment 0.333 0.322 0.73 0.421 0.41 0.97 0.569 0.57269659666908 1.12357142639385 1.6249 0.9851 1494926 ChemDiv3_003949 Cc1ccc(cc1)c2nnc(n3cnc4cc(C)c(C)cc34)c5ccccc25 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D12 compound treatment -0.05 -0.0612 -0.14 0.118 0.107 0.25 0.18 0.18369659666908 0.360393702954788 0.2744 0.5948 1647264 ChemDiv3_003950 CCc1nc2oc(C(=O)c3ccccc3)c(N)c2c4CC(C)(C)OCc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D13 compound treatment -0.222 -0.233 -0.53 -0.562 -0.573 -1.35 -1.085 -1.08130340333092 -2.12140532056813 -2.3059 -0.8982 1516394 ChemDiv3_003951 Cc1nc(Oc2ccc(NC(=O)c3ccccc3)cc2)c4c5CCCc5sc4n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D14 compound treatment 0.5 0.489 1.1 -0.4 -0.411 -0.97 0.951 0.95469659666908 1.87301587460393 1.1599 0.4877 1736266 ChemDiv3_003952 CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(C)cc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D15 compound treatment 0.579 0.568 1.28 0.636 0.625 1.47 0.521 0.52469659666908 1.02940039625227 2.1827 0.9898 1623664 ChemDiv3_003953 C(N1CCc2ccccc2C1)n3cnc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D16 compound treatment -0.045 -0.0562 -0.13 0.136 0.125 0.3 0.193 0.19669659666908 0.385898356951466 0.32 0.6375 1684726 ChemDiv3_003954 COc1ccccc1NC(=O)COc2ccc3oc4CCCCc4c3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D17 compound treatment 0.69 0.679 1.53 0.567 0.556 1.31 0.514 0.51769659666908 1.01566712102329 2.2255 0.9868 1574911 ChemDiv3_003955 NC1=C(C#N)C2(C(=O)N(CC=C)c3ccccc32)c4c(O1)c5ccccc5oc4=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D18 compound treatment 0.8 0.789 1.78 0.615 0.604 1.42 0.795 0.79869659666908 1.5669600266438 2.7522 0.9958 1249386 ChemDiv3_003956 O=C1CC(Cc2ccccc2)C(=O)N1c3nccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D19 compound treatment 0.609 0.598 1.35 0.938 0.927 2.18 0.667 0.67069659666908 1.31583727959958 2.7973 0.9705 1153670 ChemDiv3_003957 Cc1sc2nc3c4ccccc4c(NCC5CCCO5)nn3c(=O)c2c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D20 compound treatment 0.542 0.531 1.2 0.478 0.467 1.1 0.469 0.47269659666908 0.927381780265558 1.8611 0.9947 3119246 ChemDiv3_003958 CC(=O)N1C(=N)S/C(=C/c2cc3ccccc3nc2Sc4ccccc4)/C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D21 compound treatment 0.235 0.224 0.5 0.235 0.224 0.53 0.359 0.36269659666908 0.711573169524434 1.0069 0.9876 1736305 ChemDiv3_003959 CC(C)COc1ccc2c3CCCCc3c(=O)oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D22 compound treatment 0.389 0.378 0.85 0.357 0.346 0.81 0.357 0.36069659666908 0.707649376601868 1.3708 0.997 3023957 ChemDiv3_003960 CC1CCN(CN2CC(Cn3c4ccccc4c5ccccc35)OC2=O)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D23 mock treatment 0.0 -0.0112 -0.03 0.071 0.0604 0.14 -0.049 -0.0453034033309196 -0.0888805866790049 0.0162 0.0956 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 D24 mock treatment 0.211 0.2 0.45 0.211 0.2 0.47 0.345 0.34869659666908 0.684106619066473 0.9272 0.9811 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E01 compound treatment 0.353 0.342 0.77 0.538 0.527 1.24 0.074 0.0776965966690804 0.152432678058797 1.2492 0.8507 3119247 ChemDiv3_003961 COC(=O)CN1C=C(C(C(=C1)C(=O)OC)c2ccc(O)cc2)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E02 compound treatment -1.154 -1.17 -2.63 -0.167 -0.178 -0.42 -0.605 -0.60130340333092 -1.17969501915232 -2.4386 -0.8382 3119248 ChemDiv3_003962 CCC(C)n1cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E03 compound treatment 0.438 0.427 0.96 -0.75 -0.761 -1.79 0.867 0.87069659666908 1.70821657185617 0.5087 0.1916 3023958 ChemDiv3_003963 O=C/1N=C(S\C1=C/c2cccs2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E04 compound treatment 0.538 0.527 1.19 0.077 0.0664 0.16 0.417 0.42069659666908 0.825363164278845 1.2523 0.861 3023959 ChemDiv3_003964 O=C(CSc1nnc(COc2ccccc2)o1)NCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E05 compound treatment 74.833 74.8 5.27 -0.062 -0.0726 -0.17 0.121 0.12469659666908 0.244641811739095 3.087 0.5845 3119249 ChemDiv3_003965 CN/1C(=N)NC(=O)\C1=C\c2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E06 compound treatment -0.062 -0.0732 -0.16 0.545 0.534 1.26 -0.172 -0.16830340333092 -0.330193851416806 0.44 0.3358 1871115 ChemDiv3_003966 CC(C)(CO)NC(=O)c1sc2ccccc2c1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E07 compound treatment 0.563 0.552 1.24 0.083 0.0724 0.17 -0.09 -0.0863034033309196 -0.169318341591605 0.7187 0.5674 3023960 ChemDiv3_003967 C(Sc1nnc-2c(OC(Nc3ccccc32)/C=C/c4ccco4)n1)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E08 compound treatment 1.0 0.989 2.23 0.667 0.656 1.54 0.715 0.71869659666908 1.41000830974116 2.9925 0.9791 3119250 ChemDiv3_003968 Cc1ccc(SCc2cc(O)nc(SCC(=O)n3c4ccccc4c5ccccc35)n2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E09 compound treatment 0.25 0.239 0.54 -0.417 -0.428 -1.01 -0.762 -0.75830340333092 -1.48771276357374 -1.1289 -0.6021 3023961 ChemDiv3_003969 CCSC1=N/C(=C\c2cccc(F)c2)/C(=O)S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E10 compound treatment 0.667 0.656 1.48 0.417 0.406 0.96 0.896 0.89969659666908 1.76511156923337 2.4246 0.9726 1156555 ChemDiv3_003970 CC1CCN(CC1)C(=O)CNS(=O)(=O)c2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E11 compound treatment 1.467 1.46 2.68 0.667 0.656 1.54 1.395 1.39869659666908 2.30931447148766 3.7748 0.9771 1664682 ChemDiv3_003971 Cc1n[nH]c(C)c1N2C(=O)c3cccc4c(N)ccc(C2=O)c34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E12 compound treatment -0.177 -0.188 -0.42 0.571 0.56 1.32 0.921 0.92469659666908 1.81415898076545 1.5637 0.6851 1473240 ChemDiv3_003972 O=C(N1CCN(Cc2cccnc2)CC1)c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E13 compound treatment 0.429 0.418 0.94 -0.667 -0.678 -1.59 -0.839 -0.83530340333092 -1.63877879109253 -1.3227 -0.535 3119251 ChemDiv3_003973 CNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc4OCOc4c3)c5ccccc25 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E14 compound treatment 0.385 0.374 0.84 0.545 0.534 1.26 0.805 0.80869659666908 1.58657899125663 2.1283 0.9707 1668191 ChemDiv3_003974 CCOc1ccc(CN(CCc2ccc3OCOc3c2)Cc4ccccc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E15 compound treatment 0.231 0.22 0.5 0.455 0.444 1.05 0.037 0.0406965966690804 0.0798425089913278 0.9358 0.8069 1243341 ChemDiv3_003975 COc1ccc2cc(C3CC(=NN3C(=O)c4ccco4)c5ccc(OC)c(OC)c5)c(Cl)nc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E16 compound treatment 0.571 0.56 1.26 0.385 0.374 0.88 1.03 1.03369659666908 1.99923382441027 2.3913 0.9478 3023962 ChemDiv3_003976 Fc1ccc(Nc2nc3ccccc3nc2Nc4ccc(F)cc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E17 compound treatment 0.214 0.203 0.46 0.091 0.0804 0.19 0.258 0.26169659666908 0.513421626934857 0.6696 0.9391 1173393 ChemDiv3_003977 CC(C)N(C(=O)Cn1c2ccccc2c3nc4ccccc4nc13)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E18 compound treatment 0.067 0.0558 0.13 0.273 0.262 0.62 0.155 0.15869659666908 0.311346291422715 0.6088 0.8663 3023963 ChemDiv3_003978 OC(C#CCN1CCOCC1)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E19 compound treatment 0.2 0.189 0.43 0.273 0.262 0.62 0.352 0.35569659666908 0.697839894295454 1.005 0.9812 3119252 ChemDiv3_003979 CCN(CC)C(=S)SC1=CCS(=O)(=O)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E20 compound treatment 0.895 0.884 1.99 0.714 0.703 1.65 0.434 0.43769659666908 0.858715404120655 2.6014 0.9534 1158512 ChemDiv3_003980 COc1ccc2c(c1)c(=O)oc3cc(OC(C)C)ccc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E21 compound treatment 1.214 1.2 2.46 0.833 0.822 1.93 1.076 1.07969659666908 2.04380536554151 3.717 0.9945 3119253 ChemDiv3_003981 CC12CS(=O)(=O)CC2SC(=S)N1Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E22 compound treatment 0.438 0.427 0.96 0.583 0.572 1.35 0.507 0.51069659666908 1.00193384579431 1.9114 0.988 1357925 ChemDiv3_003982 CN(C)C(=O)COc1cc(C)cc2oc(=O)c3CCCCc3c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E23 mock treatment 0.263 0.252 0.57 0.214 0.203 0.48 -0.096 -0.0923034033309196 -0.181089720359303 0.4995 0.6536 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 E24 mock treatment 0.133 0.122 0.27 0.167 0.156 0.37 0.226 0.22969659666908 0.450640940173803 0.6312 0.9811 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F01 compound treatment 0.154 0.143 0.32 -0.545 -0.556 -1.31 0.402 0.40569659666908 0.795934717359601 -0.1092 -0.0698 3023964 ChemDiv3_003983 CN1C(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C(=C(C#N)C1=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F02 compound treatment 0.214 0.203 0.46 0.714 0.703 1.65 1.07 1.07369659666908 2.03809518061117 2.396 0.8991 3119382 ChemDiv3_003984 O=C(NC1=NCCS1)c2cc3ccccc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F03 compound treatment 0.5 0.489 1.1 0.385 0.374 0.88 0.216 0.21969659666908 0.431021975560974 1.3935 0.9448 1627858 ChemDiv3_003985 CN(C)c1ccc2nc3C(=O)c4ccccc4C(=O)c3nc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F04 compound treatment 0.5 0.489 1.1 0.545 0.534 1.26 0.528 0.53169659666908 1.04313367148125 1.9642 0.9968 3119383 ChemDiv3_003986 CC1=[N+]([O-])C(C)(C)[N+](=C1c2ccc(C)cc2)[O-] 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F05 compound treatment 0.5 0.489 1.1 0.385 0.374 0.88 0.454 0.45769659666908 0.897953333346314 1.6631 0.9946 3119384 ChemDiv3_003987 COC(=O)c1ccc(NC(=O)CC2Sc3ccc(cc3NC2=O)C(F)(F)F)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F06 compound treatment 0.722 0.711 1.6 1.0 0.989 2.33 1.876 1.87969659666908 2.60677062173815 3.7739 0.9816 3023965 ChemDiv3_003988 CC(C)Cc1c(O)nc(SCC(=O)NC(C)(C)C)[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F07 compound treatment 0.313 0.302 0.68 0.364 0.353 0.83 0.461 0.46469659666908 0.911686608575294 1.3992 0.993 3119385 ChemDiv3_003989 Cc1ccccc1OCC(=O)Nc2cccc(c2)c3nnc(o3)c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F08 compound treatment 0.538 0.527 1.19 0.3 0.289 0.68 0.21 0.21369659666908 0.419250596793276 1.3207 0.9226 3023966 ChemDiv3_003990 COC(=O)c1c(C)c(=O)[nH]c2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F09 compound treatment 0.615 0.604 1.36 0.364 0.353 0.83 0.172 0.17569659666908 0.344698531264525 1.4648 0.8977 1509397 ChemDiv3_003991 Fc1ccc(cc1)C(=O)Nc2ncnc3sc4CCCCCc4c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F10 compound treatment 0.313 0.302 0.68 0.071 0.0604 0.14 0.574 0.57769659666908 1.13338090870027 1.1292 0.8493 3023967 ChemDiv3_003992 FC(F)(F)C1(N=C(OC(=N1)c2ccccc2)N3CCCCC3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F11 compound treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 0.069 0.0726965966690804 0.142623195752382 0.177 0.743 1229183 ChemDiv3_003993 Cc1sc2nc3c4ccccc4c(NCCO)nn3c(=O)c2c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F12 compound treatment -0.062 -0.0732 -0.16 0.214 0.203 0.48 0.448 0.45169659666908 0.886181954578616 0.6927 0.6787 1299234 ChemDiv3_003994 COC(=O)c1c(N)n(CCc2ccccc2)c3nc4ccccc4nc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F13 compound treatment 0.462 0.451 1.02 0.417 0.406 0.96 0.567 0.57069659666908 1.11964763347129 1.7851 0.9979 1319064 ChemDiv3_003995 Cc1ccc(Oc2nnc(c3cccs3)c4ccccc24)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F14 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.238 0.24169659666908 0.474183697709199 0.2449 0.5149 3119386 ChemDiv3_003996 Cc1cccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F15 compound treatment 0.2 0.189 0.43 0.333 0.322 0.76 0.385 0.38869659666908 0.762582477517791 1.1239 0.9717 3023968 ChemDiv3_003997 Cn1nc(CC(=O)Nc2nc(cs2)c3ccccc3)c4ccccc4c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F16 compound treatment -0.818 -0.829 -1.87 -0.636 -0.647 -1.52 -2.024 -2.02030340333092 -3.96362609771281 -4.2457 -0.9153 3119387 ChemDiv3_003998 COc1ccc(/N=C/c2c(O)ccc3oc4CCCCc4c23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F17 compound treatment 0.4 0.389 0.88 0.091 0.0804 0.19 0.593 0.59669659666908 1.17065694146464 1.2911 0.8756 1229320 ChemDiv3_003999 CCOC(=O)CN1C(=O)C2(C(=C(N)OC3=C2C(=O)CC(C)(C)C3)C(=O)OCC)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F18 compound treatment 0.25 0.239 0.54 0.5 0.489 1.15 0.627 0.63069659666908 1.23736142114826 1.6899 0.9527 1796400 ChemDiv3_004000 COc1ccc(CCn2cnc3sc4CCCCc4c3c2=N)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F19 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.318 0.32169659666908 0.631135414611834 0.5723 0.7737 1598055 ChemDiv3_004001 Cc1cc(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c(C)n1Cc5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F20 compound treatment 0.333 0.322 0.73 0.364 0.353 0.83 0.374 0.37769659666908 0.741001616443678 1.3266 0.9981 3024019 ChemDiv3_004002 CC(=O)N1C(=N)S/C(=C/c2cc3ccc(C)cc3nc2O)/C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F21 compound treatment 0.786 0.775 1.75 -0.077 -0.0876 -0.21 0.991 0.99469659666908 1.95149173305525 2.0161 0.7675 1409929 ChemDiv3_004003 Cn1nc(C(=O)O)c2ccccc2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F22 compound treatment -0.111 -0.122 -0.28 -0.125 -0.136 -0.32 1.131 1.13469659666908 2.09476859064027 0.8663 0.4054 1387840 ChemDiv3_004004 CCOC(=O)Cc1c(C)nc(Cc2ccc(OC(C)C)cc2)nc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F23 mock treatment -0.1 -0.111 -0.25 0.0 -0.0106 -0.02 -0.224 -0.22030340333092 -0.432212467403519 -0.4086 -0.8168 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 F24 mock treatment -0.375 -0.386 -0.87 -0.143 -0.154 -0.36 0.05 0.0536965966690804 0.105347162988006 -0.6503 -0.6858 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G01 compound treatment -0.375 -0.386 -0.87 -0.846 -0.857 -2.02 -0.68 -0.67630340333092 -1.32683725374854 -2.432 -0.9482 3119388 ChemDiv3_004005 COC(=O)C1=CN(C=C(C1c2ccccc2)C(=O)OC)C3CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G02 compound treatment 0.133 0.122 0.27 -0.364 -0.375 -0.88 0.088 0.0916965966690804 0.179899228516758 -0.2464 -0.262 3024021 ChemDiv3_004006 Cc1cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c(C)n1c3ccccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G03 compound treatment -0.062 -0.0732 -0.16 0.545 0.534 1.26 0.092 0.0956965966690804 0.18774681436189 0.739 0.5765 3119389 ChemDiv3_004007 c1ccc2sc(nc2c1)c3cccc(n3)c4nc5ccccc5s4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G04 compound treatment 0.462 0.451 1.02 0.636 0.625 1.47 0.883 0.88669659666908 1.73960691523669 2.4405 0.9783 3119390 ChemDiv3_004008 COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC)cc3)o2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G05 compound treatment 0.167 0.156 0.35 0.769 0.758 1.78 1.501 1.50469659666908 2.38375614069042 2.6091 0.8702 3024022 ChemDiv3_004009 COc1ccc(/C=C/C=N/n2c(SC)nnc2c3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G06 compound treatment -1.0 -1.01 -2.28 -0.733 -0.744 -1.75 -1.012 -1.00830340333092 -1.97818687889448 -3.468 -0.9942 1871125 ChemDiv3_004010 Cc1c(C)c2ccccc2n1C(=O)CSc3nc4ccccc4s3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G07 compound treatment 0.357 0.346 0.78 0.333 0.322 0.76 0.22 0.22369659666908 0.438869561406106 1.1413 0.9731 1673764 ChemDiv3_004011 CC(=O)N1C(Oc2nc(SCC=C)nnc2-c3ccccc13)c4ccc(o4)c5ccc(F)cc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G08 compound treatment 0.529 0.518 1.17 0.692 0.681 1.6 0.322 0.32569659666908 0.638983000456966 1.9683 0.9448 3119391 ChemDiv3_004012 COc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccccc3)S2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G09 compound treatment 0.294 0.283 0.64 0.429 0.418 0.98 1.427 1.43069659666908 2.33241086032985 2.283 0.8745 1613829 ChemDiv3_004013 CCSc1nnc(c(O)n1)c2ccccc2NC(=O)CC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G10 compound treatment -0.133 -0.144 -0.32 -0.444 -0.455 -1.07 0.895 0.89869659666908 1.76314967277209 0.2129 0.102 1558726 ChemDiv3_004014 CC(C)(C)NC(=O)N1c2ccccc2Sc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G11 compound treatment 0.769 0.758 1.71 0.0 -0.0106 -0.02 0.915 0.91869659666908 1.80238760199775 2.0124 0.8104 3119392 ChemDiv3_004015 Cc1nn(C)c(C)c1NC(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G12 compound treatment 0.571 0.56 1.26 0.533 0.522 1.23 0.785 0.78869659666908 1.54734106203097 2.3315 0.9944 1465103 ChemDiv3_004016 CCc1ccc(CN2CCN(Cc3cccc(OC)c3)CC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G13 compound treatment 1.786 1.77 2.91 2.133 2.12 3.25 2.353 2.35669659666908 2.82458263183194 5.192 0.9981 3119393 ChemDiv3_004017 CCNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc(F)cc3)c4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G14 compound treatment 0.462 0.451 1.02 0.308 0.297 0.7 0.398 0.40169659666908 0.788087131514469 1.4457 0.9875 1303056 ChemDiv3_004018 CC(C)(C)NC1=C(N(CC(=O)c2ccccc2)S(=O)(=O)c3ccccc13)C(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G15 compound treatment 0.143 0.132 0.3 0.333 0.322 0.76 0.398 0.40169659666908 0.788087131514469 1.0645 0.9392 1692964 ChemDiv3_004019 CCC(=O)N1N=C(CC1c2cc3cc(OC)ccc3nc2Cl)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G16 compound treatment 0.286 0.275 0.62 0.091 0.0804 0.19 0.301 0.30469659666908 0.597783174770024 0.812 0.9213 1699942 ChemDiv3_004020 Brc1ccc(cc1)C2NC(=O)c3ccccc3O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G17 compound treatment -0.038 -0.0492 -0.11 0.273 0.262 0.62 0.432 0.43569659666908 0.854791611198089 0.7859 0.7413 3024023 ChemDiv3_004021 CC(=O)OC1CCS(=O)(=O)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G18 compound treatment -0.333 -0.344 -0.78 -0.333 -0.344 -0.81 -0.234 -0.23030340333092 -0.451831432016349 -1.1754 -0.973 3119394 ChemDiv3_004022 CCCc1n[nH]c2OC(=C(C#N)C(CCc3ccccc3)c12)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G19 compound treatment 0.438 0.427 0.96 0.455 0.444 1.05 0.31 0.31369659666908 0.61544024292157 1.5144 0.9781 3024024 ChemDiv3_004023 CC1(CCS(=O)(=O)C1)NC(=S)NCC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G20 compound treatment -0.3 -0.311 -0.7 0.467 0.456 1.07 0.553 0.55669659666908 1.09218108301332 0.8455 0.5019 1713974 ChemDiv3_004024 Oc1cc(OCC(=O)c2ccccc2)cc3oc(cc(=O)c13)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G21 compound treatment 0.353 0.342 0.77 0.214 0.203 0.48 0.738 0.74169659666908 1.45513192835067 1.5612 0.9105 1338699 ChemDiv3_004025 CCCCN(C1CCS(=O)(=O)C1)C(=O)Nc2cccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G22 compound treatment 0.056 0.0448 0.1 0.385 0.374 0.88 0.602 0.60569659666908 1.18831400961619 1.2529 0.8451 1306939 ChemDiv3_004026 Cc1c(OC(=O)c2ccco2)ccc3c4CCCc4c(=O)oc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G23 mock treatment 0.364 0.353 0.8 0.421 0.41 0.97 0.166 0.16969659666908 0.332927152496827 1.2088 0.9339 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 G24 mock treatment 0.13 0.119 0.27 0.125 0.114 0.27 -0.099 -0.0953034033309196 -0.186975409743152 0.2021 0.4775 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H01 compound treatment 0.364 0.353 0.8 0.625 0.614 1.45 -0.15 -0.14630340333092 -0.287032129268582 1.1279 0.6736 3119395 ChemDiv3_004027 CC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)/C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H02 compound treatment -0.316 -0.327 -0.74 -0.389 -0.4 -0.94 -1.038 -1.03430340333092 -2.02919618688783 -2.14 -0.9088 3024025 ChemDiv3_004028 Cc1c(c2ccco2)[n+]([O-])c(c(C)[n+]1[O-])c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H03 compound treatment -0.684 -0.695 -1.57 -0.632 -0.643 -1.51 -0.932 -0.92830340333092 -1.82123516199184 -2.8289 -0.9966 3119396 ChemDiv3_004029 C/C(=N\O)/CCc1oc2ccccc2c1c3ccc(C)o3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H04 compound treatment 1.35 1.34 2.59 1.19 1.18 2.54 1.236 1.23969659666908 2.18564913056016 4.2234 0.9973 3024026 ChemDiv3_004030 CC1N(O)C(C)(C)[N+](=C1c2ccccc2)[O-] 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H05 compound treatment -1.318 -1.33 -3.0 0.815 0.804 1.89 0.855 0.85869659666908 1.68467381432077 0.3355 0.0855 3024027 ChemDiv3_004031 CC(=O)N/C(=C\c1cccs1)/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H06 compound treatment -1.059 -1.07 -2.41 0.136 0.125 0.3 -0.219 -0.21530340333092 -0.422402985097105 -1.4662 -0.5944 3119397 ChemDiv3_004032 CCSc1nc(O)c(C(C)CC)c(=O)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H07 compound treatment 1.1 1.09 2.34 3.714 3.7 3.85 3.485 3.48869659666908 3.17222920223168 5.4073 0.981 1130593 ChemDiv3_004033 O=C(Cc1ccccc1)Nc2cccc(c2)S(=O)(=O)c3cccc(NC(=O)Cc4ccccc4)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H08 compound treatment 0.615 0.604 1.36 0.292 0.281 0.66 1.328 1.33169659666908 2.25908543979953 2.4723 0.9092 3024028 ChemDiv3_004034 CCOC(=O)c1nn(c(C#N)c1NC(=O)c2nn(CC)cc2Br)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H09 compound treatment 0.789 0.778 1.75 0.6 0.589 1.39 0.65 0.65369659666908 1.28248503975777 2.5532 0.9907 1423488 ChemDiv3_004035 COc1cc2c(cc1NP(=O)(C)Oc3ccccc3)oc4ccccc42 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H10 compound treatment 0.105 0.0938 0.21 -0.2 -0.211 -0.5 0.0 0.00369659666908038 0.0072523399238591 -0.1597 -0.2965 3024029 ChemDiv3_004036 COc1ccc(Cl)cc1NC2=NCC(C)S2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H11 compound treatment 0.389 0.378 0.85 0.524 0.513 1.21 0.659 0.66269659666908 1.30014210790932 1.9397 0.9854 1247540 ChemDiv3_004037 CC1CCN(CC1)c2nn3c(=O)c4c(C)c(C)sc4nc3c5ccccc25 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H12 compound treatment 0.25 0.239 0.54 0.176 0.165 0.39 0.402 0.40569659666908 0.795934717359601 0.995 0.9598 1685422 ChemDiv3_004038 CCOC(=O)c1c(N)n(C2CCCCC2)c3nc4ccccc4nc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H13 compound treatment 0.842 0.831 1.87 3.0 2.99 3.63 3.383 3.38669659666908 3.14746419183631 4.9962 0.9684 1241398 ChemDiv3_004039 C1CCCN(CC1)c2nnc(c3cccs3)c4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H14 compound treatment 0.318 0.307 0.69 0.0 -0.0106 -0.02 -0.903 -0.89930340333092 -1.76434016461464 -0.6337 -0.3344 3119548 ChemDiv3_004040 CCc1ccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H15 compound treatment 0.5 0.489 1.1 0.706 0.695 1.64 0.483 0.48669659666908 0.954848330723519 2.1319 0.9729 3024030 ChemDiv3_004041 O=C(Oc1ccc(cc1)N(Cc2cccs2)C3=NS(=O)(=O)c4ccccc34)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H16 compound treatment -1.25 -1.26 -2.84 -1.4 -1.41 -3.32 -1.553 -1.54930340333092 -3.03957286444855 -5.312 -0.998 3119549 ChemDiv3_004042 Oc1ccc2oc3CCCCc3c2c1/C=N/N4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H17 compound treatment 0.522 0.511 1.15 0.704 0.693 1.63 0.931 0.93469659666908 1.83377794537828 2.6653 0.9831 1705908 ChemDiv3_004043 CCOC(=O)CN1C(=O)C2(C(=C(N)Oc3[nH]nc(C)c32)C#N)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H18 compound treatment 0.667 0.656 1.48 0.474 0.463 1.09 0.768 0.77169659666908 1.51398882218916 2.357 0.9902 3024031 ChemDiv3_004044 COc1ccc(CCn2cnc3oc(c(c4ccccc4)c3c2=N)c5ccccc5)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H19 compound treatment 0.722 0.711 1.6 1.286 1.28 2.64 -0.528 -0.52430340333092 -1.02862899163353 1.8553 0.57 3119550 ChemDiv3_004045 Cc1nc(SC2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)c4c5CCCCc5sc4n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H20 compound treatment 0.28 0.269 0.61 0.238 0.227 0.53 -0.499 -0.49530340333092 -0.971733994256328 0.0977 0.0773 3442340 ChemDiv3_004046 CC(C)CC(Nc1ncnc2sc3CCCc3c12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H21 compound treatment 0.231 0.22 0.5 0.167 0.156 0.37 0.314 0.31769659666908 0.623287828766702 0.8584 0.9786 3024084 ChemDiv3_004047 COC(=O)/C=c/1\sc2ncnn2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H22 compound treatment 0.6 0.589 1.33 1.0 0.989 2.33 0.695 0.69869659666908 1.3707703805155 2.9015 0.9641 1470170 ChemDiv3_004048 Nc1cc(=O)nc(SCC(=O)NCc2ccccc2)n1c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H23 mock treatment 0.536 0.525 1.18 0.522 0.511 1.2 0.6 0.60369659666908 1.18439021669362 2.0614 1.0 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 H24 mock treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 0.158 0.16169659666908 0.317231980806564 0.4145 0.78 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I01 compound treatment -0.308 -0.319 -0.72 -0.545 -0.556 -1.31 -0.613 -0.60930340333092 -1.19539019084258 -1.8601 -0.973 3024085 ChemDiv3_004049 Cc1[n+](CC=C)n(C)c2cc(Cl)c(Cl)cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I02 compound treatment -0.312 -0.323 -0.73 -0.75 -0.761 -1.79 -0.75 -0.74630340333092 -1.46417000603835 -2.2989 -0.9484 3119551 ChemDiv3_004050 COCCn1c(C)cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I03 compound treatment 1.182 1.17 2.43 0.545 0.534 1.26 1.069 1.07269659666908 2.03714051981923 3.3036 0.969 1185967 ChemDiv3_004051 CCSc1nnc-2c(OC(Nc3ccccc32)c4cc5OCOc5cc4Cl)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I04 compound treatment 0.267 0.256 0.58 0.25 0.239 0.56 -0.285 -0.28130340333092 -0.551888151541779 0.3395 0.3475 3119552 ChemDiv3_004052 COc1ccc(Cl)c(NC2=NC(=O)/C(=C\c3cccnc3)/S2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I05 compound treatment 0.118 0.107 0.24 0.139 0.128 0.3 0.262 0.26569659666908 0.521269212779989 0.6144 0.9469 1528287 ChemDiv3_004053 CSc1nnc-2c(OC(C)N(C(=O)C)c3ccccc32)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I06 compound treatment 0.769 0.758 1.71 1.0 0.989 2.33 1.278 1.28169659666908 2.21984714806461 3.6117 0.9917 1788578 ChemDiv3_004054 O=C(CSc1nnc(o1)c2ccccc2)N3c4ccccc4CCc5ccccc35 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I07 compound treatment 0.357 0.346 0.78 0.545 0.534 1.26 1.15 1.15369659666908 2.11181657372452 2.3952 0.9289 3024086 ChemDiv3_004055 COC(=O)C1=C(C)NC(=S)NC1c2cc3OCOc3cc2Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I08 compound treatment 0.278 0.267 0.6 0.538 0.527 1.24 0.267 0.27069659666908 0.531078695086404 1.3702 0.9273 3119553 ChemDiv3_004056 FC(F)(F)c1cccc(c1)n2c(=O)oc3ccc(Cl)cc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I09 compound treatment 0.429 0.418 0.94 0.364 0.353 0.83 0.535 0.53869659666908 1.05686694671023 1.6339 0.9953 3119554 ChemDiv3_004057 CCc1ccc2NC(=O)/C(=C/3\S\C(=N/c4cccc(Cl)c4C)\NC3=O)/c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I10 compound treatment 0.5 0.489 1.1 0.091 0.0804 0.19 0.378 0.38169659666908 0.74884920228881 1.1777 0.8752 1437793 ChemDiv3_004058 O=C(NCCc1ccccc1)N2c3ccccc3Sc4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I11 compound treatment 0.294 0.283 0.64 0.385 0.374 0.88 0.559 0.56269659666908 1.10395246178102 1.514 0.9771 3119555 ChemDiv3_004059 COC(=O)c1cc2c(C)nn(c3ccccc3)c2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I12 compound treatment 0.083 0.0718 0.16 0.267 0.256 0.6 0.583 0.58669659666908 1.15103797685181 1.1063 0.8448 1679546 ChemDiv3_004060 CCc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I13 compound treatment 0.923 0.912 2.06 0.636 0.625 1.47 0.674 0.67769659666908 1.32957055482856 2.8037 0.9817 3119556 ChemDiv3_004061 CCNS(=O)(=O)c1cc(ccc1C)c2nnc(OC)c3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I14 compound treatment 0.733 0.722 1.63 0.583 0.572 1.35 0.557 0.56069659666908 1.10002866885846 2.3519 0.9877 3024087 ChemDiv3_004062 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I15 compound treatment 0.765 0.754 1.7 -0.051 -0.0616 -0.14 0.735 0.73869659666908 1.44924623896682 1.7341 0.7749 1737307 ChemDiv3_004063 O=C(N1N=C(CC1c2ccc3nccnc3c2)c4ccccc4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I16 compound treatment 0.714 0.703 1.58 0.667 0.656 1.54 1.432 1.43569659666908 2.3359696369848 3.1549 0.9806 3024088 ChemDiv3_004064 NC(=N)SCC1CN=C(S1)N2CCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I17 compound treatment 0.053 0.0418 0.09 -0.019 -0.0296 -0.07 0.133 0.13669659666908 0.26818456927449 0.1691 0.5778 1449842 ChemDiv3_004065 CNC(=S)NC1CCS(=O)(=O)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I18 compound treatment 0.733 0.722 1.63 1.0 0.989 2.33 1.239 1.24269659666908 2.18813076516472 3.5465 0.9892 3119557 ChemDiv3_004066 CCCOc1ccc(cc1OCC)C2C3=C(CCCC3=O)OC4=C2C(=O)CCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I19 compound treatment 0.333 0.322 0.73 0.2 0.189 0.45 0.52 0.52369659666908 1.02743849979099 1.2693 0.9513 3024089 ChemDiv3_004067 CCCC(NC1CCS(=O)(=O)C1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I20 compound treatment 0.467 0.456 1.03 0.4 0.389 0.92 0.854 0.85769659666908 1.68271191785949 2.0936 0.963 1874878 ChemDiv3_004068 COc1ccc2c(c1)c(=O)oc3c(C)c(OC(C(=O)O)c4ccccc4)ccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I21 compound treatment 0.571 0.56 1.26 0.273 0.262 0.62 0.703 0.70669659666908 1.38646555220577 1.8854 0.9553 1557945 ChemDiv3_004069 CCc1ccccc1NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc3ccccc3CC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I22 compound treatment -0.071 -0.0822 -0.19 -0.091 -0.102 -0.24 0.211 0.21469659666908 0.421212493254559 -0.0017 -0.0033 3024090 ChemDiv3_004070 Cc1cc(OC(=O)c2cccs2)c3c4CCCc4c(=O)oc3c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I23 mock treatment 0.118 0.107 0.24 0.25 0.239 0.56 0.169 0.17269659666908 0.338812841880676 0.6598 0.9426 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 I24 mock treatment 0.0 -0.0112 -0.03 0.154 0.143 0.34 0.394 0.39769659666908 0.780239545669337 0.6307 0.7416 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J01 compound treatment 0.077 0.0658 0.15 -0.25 -0.261 -0.61 -0.615 -0.61130340333092 -1.19931398376515 -0.9607 -0.709 3024091 ChemDiv3_004071 CC(C)N1C(=O)S/C(=C/c2cc(C)n(c2C)c3ccncc3)/C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J02 compound treatment 0.4 0.389 0.88 1.0 0.989 2.33 0.918 0.92169659666908 1.8082732913816 2.8939 0.9411 3119558 ChemDiv3_004072 CC(=O)OC1CCC(OC(=O)C)c2c1[n+]([O-])c(C)c(C)[n+]2[O-] 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J03 compound treatment 0.0 -0.0112 -0.03 0.25 0.239 0.56 0.213 0.21669659666908 0.425136286177125 0.5561 0.7875 3024092 ChemDiv3_004073 S=c1cc(oc(c1)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J04 compound treatment 0.417 0.406 0.91 0.063 0.0524 0.12 0.443 0.44669659666908 0.876372472272201 1.1053 0.8684 3119559 ChemDiv3_004074 Cc1c(c2ccccc2)[n+]([O-])c(c(C)[n+]1[O-])c3ccc(Br)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J05 compound treatment 0.6 0.589 1.33 0.364 0.353 0.83 1.545 1.54869659666908 2.41299635867461 2.6394 0.9175 1128591 ChemDiv3_004075 COc1ccc(CC(=O)Nc2cccc(c2)c3nc4cc5ccccc5cc4[nH]3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J06 compound treatment 0.333 0.322 0.73 0.333 0.322 0.76 0.636 0.63969659666908 1.25501848929981 1.5813 0.9666 1255030 ChemDiv3_004076 COc1ccc(cc1OC)C2C(c3cc(OC)c(OC)cc3C2=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J07 compound treatment 0.091 0.0798 0.18 0.3 0.289 0.68 0.507 0.51069659666908 1.00193384579431 1.0754 0.8782 3119560 ChemDiv3_004077 O=C(Nc1cccc(c1)c2nc3ccccc3c(=O)o2)C4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J08 compound treatment 0.5 0.489 1.1 0.6 0.589 1.39 0.454 0.45769659666908 0.897953333346314 1.9551 0.9846 3024093 ChemDiv3_004078 CCOC(=O)c1nn(c(C(=O)OCC)c1NC(=O)C2CCCCC2)c3ccc(OC)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J09 compound treatment 0.571 0.56 1.26 0.231 0.22 0.52 0.261 0.26469659666908 0.519307316318706 1.3277 0.9096 1215988 ChemDiv3_004079 OC(=O)c1c2CC(CCc2nc3ccccc13)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J10 compound treatment -0.278 -0.289 -0.65 -0.125 -0.136 -0.32 0.364 0.36769659666908 0.721382651830849 -0.144 -0.1407 3119561 ChemDiv3_004080 CC1CN=C(S1)N(C(=O)Nc2ccccc2)c3cccc(c3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J11 compound treatment 0.273 0.262 0.59 0.5 0.489 1.15 0.246 0.24969659666908 0.489878869399462 1.2883 0.9312 1549011 ChemDiv3_004081 Cc1ccc(cc1)c2nn3c(=O)c4ccccc4nc3c5ccccc25 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J12 compound treatment 0.667 0.656 1.48 0.538 0.527 1.24 0.804 0.80769659666908 1.58461709479534 2.4847 0.995 1317257 ChemDiv3_004082 CCc1ccc(cc1)n2c(N)c(C(=O)OC)c3nc4ccccc4nc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J13 compound treatment 0.571 0.56 1.26 0.5 0.489 1.15 1.382 1.38569659666908 2.29977015382961 2.721 0.9498 3024094 ChemDiv3_004083 O=C(CSc1ncnc2sc(cc12)c3ccccc3)c4ccc5OCCOc5c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J14 compound treatment 0.263 0.252 0.57 0.455 0.444 1.05 -0.037 -0.0333034033309196 -0.0653378291436097 0.8936 0.75 3119562 ChemDiv3_004084 FC(F)(F)c1cccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J15 compound treatment 0.063 0.0518 0.12 0.231 0.22 0.52 0.067 0.0706965966690804 0.138699402829816 0.4469 0.8135 1305983 ChemDiv3_004085 CCCN1CC=C2C(C1)C3(C(=O)Nc4ccccc43)C(C#N)(C#N)C(=C2C#N)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J16 compound treatment 0.059 0.0478 0.11 0.03 0.0194 0.05 -0.135 -0.13130340333092 -0.257603682349338 -0.0601 -0.2124 1458619 ChemDiv3_004086 CC(C)(C)c1nc2scc(c3ccccc3)c2c(=O)o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J17 compound treatment 0.0 -0.0112 -0.03 0.385 0.374 0.88 0.838 0.84169659666908 1.65132157447896 1.4474 0.7733 1274153 ChemDiv3_004087 CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C41C(=O)N(CC(=O)OC)c5ccccc54 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J18 compound treatment 0.538 0.527 1.19 0.737 0.726 1.71 2.163 2.16669659666908 2.7448914400903 3.257 0.9456 1393431 ChemDiv3_004088 CCn1c(=O)c2c(-c3ccccc3CC42CCCCC4)n5c(SCC(=O)N)nnc15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J19 compound treatment 0.385 0.374 0.84 0.4 0.389 0.92 0.99 0.99369659666908 1.94952983659397 2.141 0.9256 3119696 ChemDiv3_004089 CCN(CC)C(=O)O[n+]1cccc(CC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J20 compound treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 -0.13 -0.12630340333092 -0.247794200042923 0.0454 0.1053 3119697 ChemDiv3_004090 C=CCN1C(=C(OC(=O)c2ccccc2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J21 compound treatment 0.5 0.489 1.1 0.083 0.0724 0.17 -0.057 -0.0533034033309196 -0.104575758369268 0.6741 0.602 1423420 ChemDiv3_004091 Cc1cc(C)n(n1)c2nnc(C)n2NC(=S)NCC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J22 compound treatment 0.357 0.346 0.78 0.231 0.22 0.52 0.788 0.79169659666908 1.55322675141482 1.6462 0.9077 3119698 ChemDiv3_004092 COC(=O)/C=C/1\N(C(=NC1=O)Nc2nc(C)cc(C)n2)c3cccc(C)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J23 mock treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 0.011 0.0146965966690804 0.0288332009979714 -0.2665 -0.7644 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 J24 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.071 0.0746965966690804 0.146546988674948 0.0557 0.3694 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K01 compound treatment -0.067 -0.0782 -0.18 -0.846 -0.857 -2.02 -0.231 -0.22730340333092 -0.4459457426325 -1.5226 -0.7351 3023297 ChemDiv3_004093 Oc1cc(C2C(=O)c3ccccc3C2=O)c4ccc5ccccc5c4n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K02 compound treatment -0.643 -0.654 -1.47 0.083 0.0724 0.17 -0.106 -0.10230340333092 -0.200708684972132 -0.8688 -0.5801 3119699 ChemDiv3_004094 COCCn1c(C)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K03 compound treatment 0.5 0.489 1.1 0.0 -0.0106 -0.02 0.628 0.63169659666908 1.23932331760955 1.3373 0.8063 1169810 ChemDiv3_004095 CSc1nnc-2c(OC(Nc3ccccc32)c4ccccc4)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K04 compound treatment -1.0 -1.01 -2.28 -0.769 -0.78 -1.83 -1.589 -1.58530340333092 -3.11020113705473 -4.1704 -0.9767 3119700 ChemDiv3_004096 OC(=O)c1ccc(cc1)c2ccc(/C=C\3/SC(=NC3=O)Nc4cccc(c4)C(=O)O)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K05 compound treatment -0.063 -0.0742 -0.17 0.4 0.389 0.92 0.66 0.66369659666908 1.3021040043706 1.1842 0.7397 3119701 ChemDiv3_004097 CC/1=NN(C(=O)\C1=C/Nc2cc(C)ccn2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K06 compound treatment 0.143 0.132 0.3 0.083 0.0724 0.17 0.421 0.42469659666908 0.833210750123977 0.751 0.8336 1871177 ChemDiv3_004098 COc1ccc(Nc2nc(N)nc(CN3CCCCC3)n2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K07 compound treatment 0.067 0.0558 0.13 0.0 -0.0106 -0.02 0.171 0.17469659666908 0.342736634803242 0.2562 0.7 3119702 ChemDiv3_004099 CN/1C(=N)NC(=O)\C1=C\c2ccc(C)s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K08 compound treatment 0.313 0.302 0.68 0.462 0.451 1.06 0.222 0.22569659666908 0.442793354328672 1.2616 0.9438 3023298 ChemDiv3_004100 COc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K09 compound treatment 0.882 0.871 1.96 1.071 1.06 2.41 1.221 1.22469659666908 2.17314891848615 3.7808 0.9965 3119703 ChemDiv3_004101 CCOc1cc(/C=C/2\C(=O)Nc3ccc(Br)cc23)ccc1OCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K10 compound treatment 0.6 0.589 1.33 1.238 1.23 2.59 0.774 0.77769659666908 1.52576020095685 3.144 0.9562 1400389 ChemDiv3_004102 CCOC(=O)C1CCN(CC1)C(=O)N2c3ccccc3Sc4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K11 compound treatment 0.4 0.389 0.88 0.316 0.305 0.72 0.539 0.54269659666908 1.06471453255536 1.5355 0.9875 1679244 ChemDiv3_004103 Cc1ccc(Nc2nc(C)cc(C)c2C(=O)N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K12 compound treatment 0.435 0.424 0.96 0.571 0.56 1.32 0.798 0.80169659666908 1.57284571602764 2.2208 0.981 1721188 ChemDiv3_004104 CCCS(=O)(=O)N1CCN(CC1)C2CCN(CC2)C(=O)OCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K13 compound treatment 1.2 1.19 2.45 1.692 1.68 2.98 1.771 1.77469659666908 2.54984094423294 4.6034 0.9963 1612458 ChemDiv3_004105 CCn1c2ccccc2c3cc(NS(=O)(=O)c4ccccc4)ccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K14 compound treatment 0.214 0.203 0.46 0.353 0.342 0.81 0.684 0.68769659666908 1.34918951944139 1.508 0.9215 1300482 ChemDiv3_004106 CN1C(=C(N2CCOCC2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K15 compound treatment 0.471 0.46 1.04 1.0 0.989 2.33 2.306 2.30969659666908 2.80563278806502 3.5621 0.9399 3023329 ChemDiv3_004107 COc1ccc(cc1)C2=NN(C(C2)c3ccccc3OC)S(=O)(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K16 compound treatment 0.625 0.614 1.38 0.857 0.846 1.99 1.095 1.09869659666908 2.06168896001606 3.1387 0.9862 3119704 ChemDiv3_004108 NC1(N)OC(CN2C(=O)c3ccccc3C2=O)CS1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K17 compound treatment 0.143 0.132 0.3 0.571 0.56 1.32 0.595 0.59869659666908 1.17458073438721 1.6109 0.8997 1697884 ChemDiv3_004109 CCOC(=O)NC1CS(=O)(=O)C=C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K18 compound treatment 0.25 0.239 0.54 0.385 0.374 0.88 0.697 0.70069659666908 1.37469417343807 1.613 0.9383 3119705 ChemDiv3_004110 CCN1C2=C(C(C3=C1CC(C)(C)CC3=O)c4ccc(OC)cc4)C(=O)CC(C)(C)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K19 compound treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 -1.234 -1.23030340333092 -2.41372789329929 -1.5149 -0.6257 1179086 ChemDiv3_004111 O=S1(=O)CCC(C1)NC(=S)N2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K20 compound treatment 0.857 0.846 1.91 0.692 0.681 1.6 0.536 0.53969659666908 1.05882884317151 2.6376 0.9745 3119706 ChemDiv3_004112 CCCN1Cc2cccc(C(=O)N)c2C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K21 compound treatment 0.154 0.143 0.32 0.813 0.802 1.89 0.201 0.20469659666908 0.40159352864173 1.5076 0.7705 1541504 ChemDiv3_004113 CC(C)NC(=S)SC1CS(=O)(=O)C=C1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K22 compound treatment 0.421 0.41 0.92 0.529 0.518 1.22 0.731 0.73469659666908 1.44139865312169 2.0696 0.9846 1280043 ChemDiv3_004114 Cc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K23 mock treatment 0.0 -0.0112 -0.03 0.167 0.156 0.37 0.114 0.11769659666908 0.230908536510114 0.3312 0.7612 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 K24 mock treatment 0.125 0.114 0.26 0.071 0.0604 0.14 -0.15 -0.14630340333092 -0.287032129268582 0.0645 0.1571 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L01 compound treatment 0.421 0.41 0.92 0.304 0.293 0.69 -0.321 -0.31730340333092 -0.622516424147964 0.5724 0.4368 3119707 ChemDiv3_004115 COCCN1C(=O)N(C(=O)/C(=C\c2cn(CC(=O)OC)c3ccccc23)/C1=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L02 compound treatment -1.105 -1.12 -2.52 -1.048 -1.06 -2.49 -0.413 -0.40930340333092 -0.803010898585995 -3.3539 -0.924 3023337 ChemDiv3_004116 CC1=[N+]([O-])C(C)(C)C(=[N+]1[O-])c2ccc(C)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L03 compound treatment 1.063 1.05 2.3 1.333 1.32 2.68 -1.421 -1.41730340333092 -2.7806025315592 1.2732 0.283 3119708 ChemDiv3_004117 CCOc1ccc(cc1c2nc(=O)c3n(C)nc(c3[nH]2)C(C)(C)C)S(=O)(=O)NCc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L04 compound treatment 0.643 0.632 1.42 1.0 0.989 2.33 1.335 1.33869659666908 2.26445621035126 3.4735 0.9796 3023341 ChemDiv3_004118 [O-][n+]1cc(c2ccccc2)[n+]([O-])c3CCCCc31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L05 compound treatment 0.905 0.894 2.01 0.778 0.767 1.81 0.692 0.69569659666908 1.36488469113165 2.9935 0.9879 3023342 ChemDiv3_004119 CC(C)C(=O)Nc1cccc(c1)c2nc3ccccc3c(=O)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L06 compound treatment -0.412 -0.423 -0.95 0.0 -0.0106 -0.02 -0.493 -0.48930340333092 -0.95996261548863 -1.1193 -0.827 3119709 ChemDiv3_004120 CCc1ccc(OCCCn2cc(/C=C\3/C(=N)N4C=CSC4=NC3=O)c5ccccc25)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L07 compound treatment 0.529 0.518 1.17 0.857 0.846 1.99 0.699 0.70269659666908 1.37861796636063 2.6194 0.9743 3023344 ChemDiv3_004121 CCSc1ncnc2c3cc4COC(C)(C)Cc4nc3sc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L08 compound treatment 1.083 1.07 2.32 0.5 0.489 1.15 -0.354 -0.35030340333092 -0.687259007370301 1.6094 0.5999 1713113 ChemDiv3_004122 O=S1(=O)C=C(SCCN2CCOCC2)c3ccccc31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L09 compound treatment -2.296 -2.31 -5.2 -0.591 -0.602 -1.42 -0.959 -0.95530340333092 -1.87420636644648 -4.9016 -0.859 3023346 ChemDiv3_004123 CN(C)c1oc(nc1C#N)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L10 compound treatment 1.192 1.18 2.44 1.176 1.17 2.53 1.355 1.35869659666908 2.27964058923517 4.1836 0.9991 3119710 ChemDiv3_004124 CCC1(COC(NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(F)(F)F)COC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L11 compound treatment -0.391 -0.402 -0.91 -0.842 -0.853 -2.01 -1.151 -1.14730340333092 -2.2508904870128 -2.9809 -0.9469 1380020 ChemDiv3_004125 CCC1CCc2c(C1)sc3ncnc(N4CCOCC4)c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L12 compound treatment 0.438 0.427 0.96 0.357 0.346 0.81 0.03 0.0336965966690804 0.0661092337623473 1.0641 0.8428 1709855 ChemDiv3_004126 CCOc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2Nc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L13 compound treatment 0.75 0.739 1.67 0.294 0.283 0.67 1.037 1.04069659666908 2.00613602792118 2.5047 0.9307 1688543 ChemDiv3_004127 Cc1cc(C)c(C)c(c1C)S(=O)(=O)N2CCN(CC2)c3ncnc4sc5CCCCc5c34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L14 compound treatment 0.8 0.789 1.78 1.348 1.34 2.7 1.042 1.04569659666908 2.01103946717488 3.7455 0.9841 1554741 ChemDiv3_004128 COc1ccc2n(CCc3ccc(OC)c(OC)c3)c(C)c(C(=O)O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L15 compound treatment 0.588 0.577 1.3 0.857 0.846 1.99 1.364 1.36769659666908 2.28639703761359 3.2203 0.9762 1579821 ChemDiv3_004129 COC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3ccccc32)C(=C(N)O1)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L16 compound treatment -1.133 -1.14 -2.58 -0.941 -0.952 -2.24 -1.465 -1.46130340333092 -2.86692597585565 -4.4367 -0.995 3119711 ChemDiv3_004130 O/N=C/c1c(O)c(Br)cc2oc3CCCCc3c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L17 compound treatment 0.0 -0.0112 -0.03 0.586 0.575 1.35 0.476 0.47969659666908 0.941115055494538 1.3104 0.7947 1421908 ChemDiv3_004131 O=c1n(CN2CCCCC2)nnc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L18 compound treatment 0.188 0.177 0.4 0.294 0.283 0.67 0.178 0.18169659666908 0.356469910032222 0.8209 0.9604 1535030 ChemDiv3_004132 COc1ccc(cc1)C(=O)n2nc3CC(C)(C)OCc3c2c4ccc(OC)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L19 compound treatment 0.267 0.256 0.58 0.571 0.56 1.32 0.725 0.72869659666908 1.42962727435399 1.9195 0.9463 3119712 ChemDiv3_004133 Cc1ccc(cc1)S(=O)(=O)N/2C(=O)C(C)(C)S\C2=N/CC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L20 compound treatment 0.762 0.751 1.69 0.789 0.778 1.83 1.299 1.30269659666908 2.23651716703575 3.3256 0.9928 1346941 ChemDiv3_004134 CN1CCN(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L21 compound treatment 1.087 1.08 2.33 2.333 2.32 3.36 1.014 1.01769659666908 1.98329134758672 4.4271 0.9749 3119713 ChemDiv3_004135 Cc1nnc(SCc2cccc(c2)C(=O)c3ccccc3)nc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L22 compound treatment 1.0 0.989 2.23 1.0 0.989 2.33 1.195 1.19869659666908 2.15111146288922 3.8726 0.9995 3119714 ChemDiv3_004136 CC1CCN(CC1)/C(=N\S(=O)(=O)c2ccc(Br)cc2)/Nc3nc(C)cc(C)n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L23 mock treatment 0.25 0.239 0.54 -0.133 -0.144 -0.34 0.121 0.12469659666908 0.244641811739095 0.257 0.3774 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 L24 mock treatment 0.2 0.189 0.43 0.071 0.0604 0.14 0.103 0.10669659666908 0.209327675436002 0.4486 0.9061 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M01 compound treatment 0.357 0.346 0.78 0.25 0.239 0.56 0.312 0.31569659666908 0.619364035844136 1.1328 0.9903 3119869 ChemDiv3_004137 CCc1cc(C)cc(OCCn2cc(C=C3C(=O)NC(=O)NC3=O)c4ccccc24)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M02 compound treatment 0.6 0.589 1.33 0.308 0.297 0.7 0.481 0.48469659666908 0.950924537800953 1.7193 0.9679 3023448 ChemDiv3_004138 CN1C(=O)C(=Cc2cn(CC=C)c3ccccc23)C(=O)N(C)C1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M03 compound treatment -0.2 -0.211 -0.48 -0.067 -0.0776 -0.18 -0.439 -0.43530340333092 -0.854020206579351 -0.8733 -0.878 3023450 ChemDiv3_004139 CCc1cccc2c1NC(=O)C32OCCO3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M04 compound treatment -1.471 -1.48 -3.34 -0.571 -0.582 -1.37 -1.429 -1.42530340333092 -2.79629770324946 -4.3332 -0.9489 1912757 ChemDiv3_004140 Cc1cc2/C(=C/c3ccco3)/OC(=O)c2c(=O)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M05 compound treatment 0.2 0.189 0.43 0.435 0.424 1.0 -0.153 -0.14930340333092 -0.292917818652431 0.6531 0.5809 3119870 ChemDiv3_004141 CCSC1=N/C(=C\c2ccc(cc2)C(=O)O)/C(=O)S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M06 compound treatment 0.556 0.545 1.23 1.364 1.35 2.71 1.198 1.20169659666908 2.15367862351938 3.5188 0.9575 3023453 ChemDiv3_004142 O=C(COc1ccccc1)N2CCN=C2c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M07 compound treatment 0.333 0.322 0.73 0.333 0.322 0.76 0.23 0.23369659666908 0.458488526018935 1.1214 0.9792 1181595 ChemDiv3_004143 CCC(=O)N1C(Oc2nc(SC)nnc2-c3ccccc13)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M08 compound treatment 0.714 0.703 1.58 0.444 0.433 1.02 0.755 0.75869659666908 1.48848416819248 2.3627 0.984 1618375 ChemDiv3_004144 S=C1NC(C2=C(N1)c3ccccc3CC2)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M09 compound treatment 0.143 0.132 0.3 0.2 0.189 0.45 0.766 0.76969659666908 1.51006502926659 1.3007 0.8118 3023457 ChemDiv3_004145 CCCCN1C(=O)/C(=C/2\S/C(=N\c3ccc(Cl)cc3)/N(C)C2=O)/c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M10 compound treatment 0.538 0.527 1.19 0.273 0.262 0.62 -0.112 -0.10830340333092 -0.21248006373983 0.9193 0.6784 3119871 ChemDiv3_004146 O=C(NCCCc1ccccc1)N2c3ccccc3Sc4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M11 compound treatment -0.235 -0.246 -0.55 -0.231 -0.242 -0.57 -0.39 -0.38630340333092 -0.757887279976487 -1.086 -0.9892 1406185 ChemDiv3_004147 Cc1cc(C)c2c(N=NN3CCCCCC3)n[nH]c2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M12 compound treatment -1.0 -1.01 -2.28 -1.286 -1.3 -3.05 -1.539 -1.53530340333092 -3.01210631399058 -4.816 -0.992 3119872 ChemDiv3_004148 Cc1cc(Br)ccc1NCc2ccc3OCOc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M13 compound treatment 0.5 0.489 1.1 0.308 0.297 0.7 0.261 0.26469659666908 0.519307316318706 1.3399 0.9539 1438334 ChemDiv3_004149 Brc1ccc2oc(=O)c(cc2c1)C(=O)N3CCCc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M14 compound treatment 0.5 0.489 1.1 0.5 0.489 1.15 0.898 0.90169659666908 1.76903536215594 2.3222 0.9753 3023462 ChemDiv3_004150 CN1C(=C(Nc2ccccc2C)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M15 compound treatment 0.917 0.906 2.04 0.7 0.689 1.62 0.528 0.53169659666908 1.04313367148125 2.7174 0.9676 1567678 ChemDiv3_004151 COc1ccc(cc1)C2=NN(C(C2)c3ccc(C)cc3)S(=O)(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M16 compound treatment 0.474 0.463 1.04 0.571 0.56 1.32 1.022 1.02569659666908 1.99129166591734 2.5131 0.9643 3023506 ChemDiv3_004152 OC(=O)CP(=S)(c1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M17 compound treatment 0.313 0.302 0.68 0.125 0.114 0.27 0.366 0.36969659666908 0.725306444753415 0.9669 0.9386 1339249 ChemDiv3_004153 CCSC(=S)NC1CCS(=O)(=O)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M18 compound treatment 0.0 -0.0112 -0.03 0.5 0.489 1.15 0.754 0.75769659666908 1.4865222717312 1.5084 0.8022 3119873 ChemDiv3_004154 CCN1C2=C(C(C3=C1CCCC3=O)c4cccc(O)c4)C(=O)CCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M19 compound treatment -0.357 -0.368 -0.83 0.364 0.353 0.83 0.193 0.19669659666908 0.385898356951466 0.2237 0.1809 1468946 ChemDiv3_004155 CN(C1CCS(=O)(=O)C1)C(=S)SC2CS(=O)(=O)C=C2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M20 compound treatment 0.0 -0.0112 -0.03 0.273 0.262 0.62 -0.116 -0.11230340333092 -0.220327649584962 0.2147 0.3273 1541732 ChemDiv3_004156 COC(=O)c1ccc(COc2ccc3c(cc(=O)oc3c2C)c4ccccc4)o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M21 compound treatment -0.412 -0.423 -0.95 0.4 0.389 0.92 0.4 0.40369659666908 0.792010924437035 0.4355 0.2825 1306134 ChemDiv3_004157 CN(C1CCCCC1)S(=O)(=O)C2CCS(=O)(=O)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M22 compound treatment -0.923 -0.934 -2.11 -0.273 -0.284 -0.67 -0.176 -0.17230340333092 -0.338041437261938 -1.796 -0.8038 3119874 ChemDiv3_004158 CC1CN(CC(C)O1)C2=NC(=O)/C(=C/c3ccccc3)/S2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M23 mock treatment -0.154 -0.165 -0.37 0.273 0.262 0.62 0.058 0.0616965966690804 0.12104233467827 0.2114 0.2891 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 M24 mock treatment 0.071 0.0598 0.13 0.071 0.0604 0.14 0.244 0.24769659666908 0.485955076476896 0.4405 0.8407 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N01 compound treatment -0.267 -0.278 -0.63 -0.538 -0.549 -1.29 -2.061 -2.05730340333092 -4.03621626678028 -3.4374 -0.8024 3023511 ChemDiv3_004159 O=C1S/C(=C\c2ccc(o2)N3CCOCC3)/C(=O)N1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N02 compound treatment 0.211 0.2 0.45 0.833 0.822 1.93 0.197 0.20069659666908 0.393745942796598 1.6044 0.7922 3119875 ChemDiv3_004160 CC1=[N+]([O-])C(C)(C)C(=[N+]1[O-])c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N03 compound treatment 0.25 0.239 0.54 0.154 0.143 0.34 -0.091 -0.0873034033309196 -0.171280238052888 0.4067 0.6181 3023512 ChemDiv3_004161 C1CCC2=C(C1)SC3=C(CCCC3)C2c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N04 compound treatment 0.316 0.305 0.69 0.4 0.389 0.92 0.347 0.35069659666908 0.688030411989039 1.3228 0.9902 1863423 ChemDiv3_004162 CSc1cccc(NC(=O)c2cc3c(ccc4ccccc34)o2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N05 compound treatment 0.429 0.418 0.94 0.214 0.203 0.48 0.717 0.72069659666908 1.41393210266373 1.6364 0.9271 3023514 ChemDiv3_004163 O=C(ON1C(=O)c2ccccc2C1=O)C3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N06 compound treatment 0.25 0.239 0.54 0.12 0.109 0.26 0.526 0.52969659666908 1.03920987855869 1.0594 0.8841 1713635 ChemDiv3_004164 COC(=O)C1=C(C)Nc2c(C1c3cccc(OCc4ccccc4)c3)c(=O)n(C)c(=O)n2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N07 compound treatment 0.2 0.189 0.43 0.273 0.262 0.62 0.448 0.45169659666908 0.886181954578616 1.1138 0.9595 3023519 ChemDiv3_004165 CCCCS(=O)(=O)N=C1NCN(CCO)CN1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N08 compound treatment 0.154 0.143 0.32 0.111 0.1 0.24 0.082 0.0856965966690804 0.16812784974906 0.4193 0.9678 3119876 ChemDiv3_004166 CC(C)(C)C1CCc2c(C1)sc3nc(oc(=O)c23)c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N09 compound treatment 0.467 0.456 1.03 -0.077 -0.0876 -0.21 -0.052 -0.0483034033309196 -0.0947662760628537 0.4195 0.3987 3119877 ChemDiv3_004167 CCOC(=O)c1c(NC(=O)CC2S/C(=N\CC)/N(CC)C2=O)sc3CCCCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N10 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 -0.587 -0.58330340333092 -1.14438088284923 -0.5816 -0.5031 3023583 ChemDiv3_004168 COc1ccc(CNC(=N)N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N11 compound treatment 0.5 0.489 1.1 0.9 0.889 2.09 1.384 1.38769659666908 2.30124468584054 3.1728 0.9616 1550858 ChemDiv3_004169 CC1CCN(CC1)c2nnc(c3cccs3)c4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N12 compound treatment 0.2 0.189 0.43 0.308 0.297 0.7 -0.413 -0.40930340333092 -0.803010898585995 0.1861 0.1622 1484112 ChemDiv3_004170 O=S(=O)(Nc1nc2ccccc2nc1NCCC3=CCCCC3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N13 compound treatment 0.467 0.456 1.03 0.0 -0.0106 -0.02 0.65 0.65369659666908 1.28248503975777 1.3193 0.8027 1570344 ChemDiv3_004171 CCc1nc(n2nnc3cc(C)c(C)cc23)c4c5CCCCc5sc4n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N14 compound treatment -0.286 -0.297 -0.67 0.25 0.239 0.56 0.067 0.0706965966690804 0.138699402829816 0.0185 0.0209 1352096 ChemDiv3_004172 CCOC(=O)c1c(C)n(C(C)C)c2ccc(OC(=O)c3ccccc3)cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N15 compound treatment 0.385 0.374 0.84 0.545 0.534 1.26 0.942 0.94569659666908 1.85535880645239 2.2835 0.9537 1652261 ChemDiv3_004173 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C32C(=O)N(CO)c4ccccc43)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N16 compound treatment -0.133 -0.144 -0.32 -0.25 -0.261 -0.61 -0.598 -0.59430340333092 -1.16596174392334 -1.2147 -0.8953 3023589 ChemDiv3_004174 CC(C)(C)c1cc2oc3CCCCc3c2c(/C=N/Cc4ccncc4)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N17 compound treatment 0.0 -0.0112 -0.03 -0.135 -0.146 -0.34 -0.094 -0.0903034033309196 -0.177165927436737 -0.3146 -0.814 1176412 ChemDiv3_004175 Cc1onc(c1C(=O)NC(=S)NCc2ccco2)c3ccccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N18 compound treatment 0.438 0.427 0.96 0.5 0.489 1.15 0.621 0.62469659666908 1.22559004238056 1.9278 0.9951 1286690 ChemDiv3_004176 CC1(C)CC(CC(=O)N2CCOCC2)(CCO1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N19 compound treatment 0.143 0.132 0.3 0.1 0.0894 0.21 0.275 0.27869659666908 0.546773866776668 0.6087 0.9266 1350975 ChemDiv3_004177 Cc1nn(C(=O)c2cccnc2)c(c1Sc3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N20 compound treatment 0.412 0.401 0.9 0.818 0.807 1.9 1.151 1.15469659666908 2.11270617388635 2.838 0.952 3119878 ChemDiv3_004178 CCCN(CCC)CN1CC(Cn2c3ccccc3c4ccccc24)OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N21 compound treatment 0.643 0.632 1.42 0.462 0.451 1.06 0.52 0.52369659666908 1.02743849979099 2.0286 0.9885 1867988 ChemDiv3_004179 CC1CC(c2ccccc2)c3cc(C)ccc3N1S(=O)(=O)c4cccc(Cl)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N22 compound treatment 0.083 0.0718 0.16 0.273 0.262 0.62 0.192 0.19569659666908 0.383936460490183 0.6716 0.9017 3119879 ChemDiv3_004180 Clc1ccc(cc1)C(=O)NC(=N)NCc2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N23 mock treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.065 -0.0613034033309196 -0.120270930059532 0.0375 0.1538 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 N24 mock treatment -0.267 -0.278 -0.63 -0.133 -0.144 -0.34 0.112 0.11569659666908 0.226984743587548 -0.426 -0.5699 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O01 compound treatment 1.056 1.04 2.29 1.0 0.989 2.33 1.736 1.73969659666908 2.52998961280177 4.1287 0.999 3023594 ChemDiv3_004181 CSc1nnc(c(O)n1)c2ccccc2N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O02 compound treatment 1.071 1.06 2.31 0.933 0.922 2.17 0.34 0.34369659666908 0.674297136760059 2.976 0.9184 3119880 ChemDiv3_004182 NC(=O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O03 compound treatment 0.063 0.0518 0.12 0.0 -0.0106 -0.02 -0.167 -0.16330340333092 -0.320384369110392 -0.1319 -0.3858 3023659 ChemDiv3_004183 CCc1ccc2NC(=O)/C(=C/3\NC(=S)NC3=O)/c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O04 compound treatment -0.214 -0.225 -0.51 -0.583 -0.594 -1.4 -0.791 -0.78730340333092 -1.54460776095095 -1.991 -0.929 1537162 ChemDiv3_004184 COCc1cc(C)nc2sc(C(=O)N)c(N)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O05 compound treatment -0.079 -0.0902 -0.2 0.533 0.522 1.23 -0.063 -0.0593034033309196 -0.116347137136966 0.525 0.4197 3023662 ChemDiv3_004185 COc1cccc(/C=C/2\N=C(SC)SC2=O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O06 compound treatment 0.706 0.695 1.57 0.667 0.656 1.54 0.499 0.50269659666908 0.986238674104046 2.3652 0.9812 3119881 ChemDiv3_004186 COc1cc(OC)cc(c1)C(=O)N2CCN=C2c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O07 compound treatment 0.053 0.0418 0.09 0.235 0.224 0.53 -0.293 -0.28930340333092 -0.567583323232042 0.0315 0.0404 3023663 ChemDiv3_004187 CCN(CC)c1ccc(/C=C/2\N(C)C(=N)NC2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O08 compound treatment 0.214 0.203 0.46 -0.5 -0.511 -1.2 0.045 0.0486965966690804 0.0955376806815914 -0.3744 -0.2905 3119882 ChemDiv3_004188 CC(O)CN1C(=O)/C(=C/c2ccc(o2)c3ccc(Br)cc3)/C(=C(C#N)C1=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O09 compound treatment 0.0 -0.0112 -0.03 0.286 0.275 0.65 0.077 0.0806965966690804 0.158318367442645 0.4509 0.6756 3023665 ChemDiv3_004189 CSC1=N/C(=C\c2ccc(Br)cc2)/C(=O)S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O10 compound treatment 0.526 0.515 1.16 0.667 0.656 1.54 0.746 0.74969659666908 1.47082710004093 2.4107 0.9929 1520777 ChemDiv3_004190 CN1C(=O)C(C2CC1(C)Oc3ccccc23)C(=O)NC(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O11 compound treatment -1.5 -1.51 -3.41 -0.385 -0.396 -0.93 -0.584 -0.58030340333092 -1.13849519346538 -3.1612 -0.8521 1527053 ChemDiv3_004191 O=C(CN1CC(=O)Oc2ccccc12)OCC(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O12 compound treatment 0.529 0.518 1.17 0.786 0.775 1.82 0.897 0.90069659666908 1.76707346569466 2.7473 0.9829 3120033 ChemDiv3_004192 CCn1c2ccccc2c3cc(CNCCc4ccc(Cl)cc4)ccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O13 compound treatment 0.4 0.389 0.88 1.143 1.13 2.49 0.688 0.69169659666908 1.35703710528652 2.729 0.9186 1472912 ChemDiv3_004193 O=C(NC1(CCCCC1)C#N)c2cc3ccccc3oc2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O14 compound treatment 0.412 0.401 0.9 0.786 0.775 1.82 -0.144 -0.14030340333092 -0.275260750500884 1.4159 0.6893 3120034 ChemDiv3_004194 CCCN(CCC)C1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O15 compound treatment -0.2 -0.211 -0.48 -0.25 -0.261 -0.61 -1.358 -1.35430340333092 -2.65700305449837 -2.1628 -0.7813 3120035 ChemDiv3_004195 CS(=O)(=O)N1N=C(CC1c2cc3ccccc3nc2Cl)c4ccc(Br)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O16 compound treatment 0.313 0.302 0.68 0.0 -0.0106 -0.02 0.136 0.13969659666908 0.274070258658339 0.5366 0.7313 1484690 ChemDiv3_004196 OC(=O)CCNc1ncnc2sc3CCCCc3c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O17 compound treatment 0.082 0.0708 0.16 0.667 0.656 1.54 0.642 0.64569659666908 1.26678986806751 1.7151 0.856 3120036 ChemDiv3_004197 C=CCN1[C@H]2CS(=O)(=O)C[C@H]2NC1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O18 compound treatment -0.333 -0.344 -0.78 -0.267 -0.278 -0.65 -0.622 -0.61830340333092 -1.21304725899413 -1.5253 -0.9647 1564957 ChemDiv3_004198 CCOc1ccc(cc1)C2C3=C(CCCC3=O)NC4=C2C(=O)CCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O19 compound treatment 0.591 0.58 1.31 0.842 0.831 1.96 1.072 1.07569659666908 2.04000195745885 3.0616 0.9833 3023723 ChemDiv3_004199 CC1=CS(=O)(=O)CC1Sc2nc3ccccc3[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O20 compound treatment 0.0 -0.0112 -0.03 0.4 0.389 0.92 0.27 0.27369659666908 0.536964384470253 0.8244 0.7761 1479636 ChemDiv3_004200 Cc1oc(cc1COc2ccc3c4CCCCc4c(=O)oc3c2)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O21 compound treatment 0.429 0.418 0.94 0.214 0.203 0.48 0.491 0.49469659666908 0.970543502413782 1.3804 0.9622 3023725 ChemDiv3_004201 Cc1nc2sc3CCCCc3c2c4nnc(SCC(=O)c5ccccc5)n14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O22 compound treatment 0.158 0.147 0.33 0.148 0.137 0.32 -0.021 -0.0173034033309196 -0.0339474857630826 0.3581 0.772 3120037 ChemDiv3_004202 CC1CCC2(CC1)NN(C(=S)N2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O23 mock treatment 0.529 0.518 1.17 0.333 0.322 0.76 0.581 0.58469659666908 1.14711418392925 1.7741 0.9835 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 O24 mock treatment 0.118 0.107 0.24 0.0 -0.0106 -0.02 0.027 0.0306965966690804 0.0602235443784985 0.1594 0.6391 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P01 compound treatment 0.541 0.53 1.19 0.472 0.461 1.09 0.676 0.67969659666908 1.33349434775113 2.0861 0.9965 3120038 ChemDiv3_004203 COCCN1C(=O)N(C(=O)/C(=C\c2cc(C)n(c2C)c3ccncc3)/C1=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P02 compound treatment 0.381 0.37 0.83 0.684 0.673 1.58 0.443 0.44669659666908 0.876372472272201 1.9019 0.9542 3023728 ChemDiv3_004204 CCc1c(C)[n+]([O-])c2CCCCCc2[n+]1[O-] 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P03 compound treatment 0.053 0.0418 0.09 0.133 0.122 0.29 -0.21 -0.20630340333092 -0.404745916945558 -0.013 -0.0257 3023729 ChemDiv3_004205 COC(=O)c1ccc(OCC(O)Cn2c(C)[n+](C)c3ccccc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P04 compound treatment -0.437 -0.448 -1.01 -0.1 -0.111 -0.26 -0.391 -0.38730340333092 -0.75984917643777 -1.1721 -0.9082 3120039 ChemDiv3_004206 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCN(CC3)C(=O)c4ccc(F)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P05 compound treatment 0.476 0.465 1.05 0.476 0.465 1.09 1.887 1.89069659666908 2.61251827663503 2.7454 0.909 3023733 ChemDiv3_004207 O=C(ON1C(=O)c2ccccc2C1=O)c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P06 compound treatment 0.375 0.364 0.82 0.412 0.401 0.94 0.421 0.42469659666908 0.833210750123977 1.4997 0.9979 1192417 ChemDiv3_004208 COc1cc(cc(OC)c1OC)C2C3=C(CCCC3=O)Nc4[nH]c(=O)[nH]c(=O)c24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P07 compound treatment 0.588 0.577 1.3 1.0 0.989 2.33 0.736 0.73969659666908 1.4512081354281 2.9324 0.966 3120040 ChemDiv3_004209 CC(=O)Nc1ccc(cc1)S(=O)(=O)N=C2NCN(CCOC(=O)c3ccccc3)CN2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P08 compound treatment 0.7 0.689 1.55 -0.222 -0.233 -0.55 2.444 2.44769659666908 2.85995731299441 2.2317 0.6763 3023735 ChemDiv3_004210 COC(=O)c1c(C)nn(c1NC(=O)C(C)Oc2ccc(Cl)cc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P09 compound treatment -0.632 -0.643 -1.45 -0.737 -0.748 -1.76 0.581 0.58469659666908 1.14711418392925 -1.1901 -0.4664 1521251 ChemDiv3_004211 Cc1cc2nnn(c3nc(C)nc4sc5CCCCc5c34)c2cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P10 compound treatment 0.316 0.305 0.69 0.133 0.122 0.29 0.22 0.22369659666908 0.438869561406106 0.8163 0.9441 3023737 ChemDiv3_004212 CSc1nc(C)cc(NC(=O)N)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P11 compound treatment -0.235 -0.246 -0.55 -0.6 -0.611 -1.44 -0.73 -0.72630340333092 -1.42493207681269 -1.9723 -0.9401 1165643 ChemDiv3_004213 CC(C)(C)c1ccc(cc1)c2cc3ccccn3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P12 compound treatment 0.467 0.456 1.03 0.714 0.703 1.65 0.708 0.71169659666908 1.39627503451218 2.3547 0.9825 1379043 ChemDiv3_004214 Fc1ccccc1Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(Cl)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P13 compound treatment 0.103 0.0918 0.21 0.14 0.129 0.3 0.214 0.21769659666908 0.427098182638408 0.5419 0.961 3120041 ChemDiv3_004215 Cc1cc(C(=O)CSc2ncnc3sc4CCCCc4c23)c(C)n1Cc5ccco5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P14 compound treatment 0.05 0.0388 0.09 -0.312 -0.323 -0.76 -0.413 -0.40930340333092 -0.803010898585995 -0.8512 -0.768 3024070 ChemDiv3_004216 CN1C(=O)/C(=C/Nc2cccc(Cl)c2)/c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P15 compound treatment 0.556 0.545 1.23 0.063 0.0524 0.12 1.009 1.01269659666908 1.97826131400029 1.9224 0.8244 1257595 ChemDiv3_004217 OC(=O)CSc1nnc-2c(OC3(CCCC3)Nc4ccccc42)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P16 compound treatment 0.563 0.552 1.24 -0.316 -0.327 -0.77 0.187 0.19069659666908 0.374126978183769 0.4906 0.3251 3024074 ChemDiv3_004218 CN1C(=O)/C(=C\Nc2cccc(CO)c2)/c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P17 compound treatment 0.353 0.342 0.77 0.571 0.56 1.32 0.56 0.56369659666908 1.10591435824231 1.8445 0.9783 3120042 ChemDiv3_004219 Cc1ccc(Oc2ncnc3sccc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P18 compound treatment 0.133 0.122 0.27 0.267 0.256 0.6 0.097 0.10069659666908 0.197556296668304 0.6209 0.8977 3024079 ChemDiv3_004220 CC1=N/C(=C/c2cc3ccccc3nc2Sc4ccc(C)cc4)/C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P19 compound treatment 0.65 0.639 1.44 0.8 0.789 1.86 -1.056 -1.05230340333092 -2.06451032319093 0.7116 0.2275 1244804 ChemDiv3_004221 COc1ccc(cc1OC)C(=O)Nn2c(C)nnc2n3nc(C)cc3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P20 compound treatment 1.174 1.16 2.42 0.96 0.949 2.23 1.878 1.88169659666908 2.60781859427892 4.1921 0.998 3120043 ChemDiv3_004222 CC(C)CN(CC(C)C)CN1CC(COc2ccccc2C)OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P21 compound treatment 0.0 -0.0112 -0.03 -0.227 -0.238 -0.56 -0.995 -0.99130340333092 -1.94483463905267 -1.4601 -0.7215 3023284 ChemDiv3_004223 COC(=O)C1=CN(C=C(C1c2cccc(OC)c2)C(=O)OC)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P22 compound treatment 0.438 0.427 0.96 0.6 0.589 1.39 0.762 0.76569659666908 1.50221744342146 2.2233 0.984 1820755 ChemDiv3_004224 O=C(CSc1nnnn1c2ccccc2)N3c4ccccc4CCc5ccccc35 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P23 mock treatment 0.118 0.107 0.24 0.267 0.256 0.6 0.066 0.0696965966690804 0.136737506368533 0.5662 0.8531 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2012 P24 mock treatment 0.067 0.0558 0.13 0.143 0.132 0.31 0.246 0.24969659666908 0.489878869399462 0.5353 0.9012 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A01 compound treatment -0.214 -0.225 -0.51 -0.455 -0.466 -1.1 -0.581 -0.57730340333092 -1.13260950408153 -1.5793 -0.9541 3027680 ChemDiv3_007041 FC(F)(F)c1cc(nc(SCCCC(=O)NC2CCCC2)n1)c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A02 compound treatment 0.125 0.114 0.26 -0.083 -0.0936 -0.22 -0.252 -0.24830340333092 -0.487145568319442 -0.2602 -0.4389 3118293 ChemDiv3_007042 CC(C)CCNC(=O)c1c(C)oc2C(=O)c3ccccc3C(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A03 compound treatment 0.333 0.322 0.73 0.1 0.0894 0.21 0.272 0.27569659666908 0.540888177392819 0.8525 0.9177 1788862 ChemDiv3_007043 O=C(Nc1cccnc1)c2nc3ncccn3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A04 compound treatment 0.563 0.552 1.24 0.438 0.427 1.01 1.024 1.02769659666908 1.99328263181752 2.4495 0.9585 1875739 ChemDiv3_007044 OC(=O)c1ccc(NS(=O)(=O)c2cc3C(=O)NC(=O)c4cccc(c2)c43)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A05 compound treatment -0.154 -0.165 -0.37 0.0 -0.0106 -0.02 -1.05 -1.04630340333092 -2.05273894442323 -1.4145 -0.678 3027681 ChemDiv3_007045 COC(=O)CSC1=C(C#N)C(=O)NC(S1)/C=C/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A06 compound treatment 0.056 0.0448 0.1 0.833 0.822 1.93 0.967 0.97069659666908 1.90440621798446 2.2749 0.8374 3118294 ChemDiv3_007046 COc1ccc2[nH]c(SCc3cnc(C)nc3N)nc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A07 compound treatment 0.786 0.775 1.75 0.818 0.807 1.9 0.96 0.96369659666908 1.89067294275548 3.1966 0.9993 3027682 ChemDiv3_007047 CCSC1=C(C#N)C(=O)NC(CO)S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A08 compound treatment 0.267 0.256 0.58 0.25 0.239 0.56 0.339 0.34269659666908 0.672335240298776 1.0463 0.9968 3118295 ChemDiv3_007048 Clc1ccc(cc1)C2C3=C(Nc4ccccc4S2(=O)=O)c5ccccc5C3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A09 compound treatment 0.056 0.0448 0.1 0.545 0.534 1.26 0.712 0.71569659666908 1.40412262035731 1.5949 0.845 3118296 ChemDiv3_007049 CC1(C)OC[C@H](O1)[C@H](O)P(=O)(c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A10 compound treatment 0.278 0.267 0.6 0.167 0.156 0.37 0.298 0.30169659666908 0.591897485386175 0.9014 0.9792 3027683 ChemDiv3_007050 CC(C)N1CNC(=NC1)Nc2nc3ccccc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A11 compound treatment 0.273 0.262 0.59 0.2 0.189 0.45 0.458 0.46169659666908 0.905800919191445 1.121 0.9586 3118297 ChemDiv3_007051 CCOc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)N4C(C)CCCC4C)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A12 compound treatment 0.692 0.681 1.53 0.667 0.656 1.54 0.546 0.54969659666908 1.07844780778434 2.4002 0.9879 3027684 ChemDiv3_007052 CC(C)CCN1C(=O)c2ccc(cc2C1=O)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A13 compound treatment -0.286 -0.297 -0.67 -0.364 -0.375 -0.88 -0.583 -0.57930340333092 -1.13653329700409 -1.5517 -0.9781 3118298 ChemDiv3_007053 CCCn1cc(C(CC(=O)O)C(=O)O)c2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A14 compound treatment 0.583 0.572 1.29 0.5 0.489 1.15 0.71 0.71369659666908 1.40019882743475 2.2173 0.9969 1748461 ChemDiv3_007054 CCOC(=O)c1cnc(SCC(=O)N2CCc3ccccc23)nc1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A15 compound treatment -0.462 -0.473 -1.07 0.0 -0.0106 -0.02 0.216 0.21969659666908 0.431021975560974 -0.3813 -0.3314 3027685 ChemDiv3_007055 COc1ccc(cc1)N2CCc3c2n4c5ccccc5nc4c(C#N)c3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A16 compound treatment 0.385 0.374 0.84 0.154 0.143 0.34 1.173 1.17669659666908 2.13208715634339 1.9122 0.8252 3118299 ChemDiv3_007056 O=C(CSc1nc2ccccc2nc1N3CCOCC3)NCc4ccc5OCOc5c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A17 compound treatment 0.231 0.22 0.5 0.083 0.0724 0.17 0.388 0.39169659666908 0.76846816690164 0.8281 0.8903 3027686 ChemDiv3_007057 Cn1c(=O)[nH]c(=O)c2n(CC=C)cnc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A18 compound treatment 0.647 0.636 1.43 0.909 0.898 2.11 1.001 1.00469659666908 1.97016503735718 3.1852 0.9876 3118300 ChemDiv3_007058 Oc1ccc2c(CSc3cccc4cccnc34)cc(=O)oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A19 compound treatment 0.529 0.518 1.17 0.417 0.406 0.96 0.608 0.61169659666908 1.20008538838389 1.9188 0.9953 1612422 ChemDiv3_007059 Cc1cc(O)nc(SCc2cn3c(C)cc(C)nc3n2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A20 compound treatment 0.0 -0.0112 -0.03 0.273 0.262 0.62 0.421 0.42469659666908 0.833210750123977 0.8229 0.7933 3027740 ChemDiv3_007060 CN(C)C1=NC(N=C(O1)c2ccccc2)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A21 compound treatment 1.0 0.989 2.23 0.333 0.322 0.76 0.654 0.65769659666908 1.2903326256029 2.4697 0.9199 3118301 ChemDiv3_007061 S1C(C(=Nc2ccccc12)c3ccccc3)c4nc5ccccc5[nH]4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A22 compound treatment 0.421 0.41 0.92 0.417 0.406 0.96 0.371 0.37469659666908 0.73511592705983 1.5098 0.9938 3027741 ChemDiv3_007062 CN(C)C1=NC(c2c(C)nn(c2O1)c3ccccc3)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A23 mock treatment 0.0 -0.0112 -0.03 0.167 0.156 0.37 0.031 0.0346965966690804 0.0680711302236302 0.2372 0.6325 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 A24 mock treatment 0.25 0.239 0.54 0.125 0.114 0.27 0.136 0.13969659666908 0.274070258658339 0.6244 0.9442 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B01 compound treatment -0.778 -0.789 -1.78 -0.5 -0.511 -1.2 -1.118 -1.11430340333092 -2.18614790379047 -2.9827 -0.9736 1198210 ChemDiv3_007063 Oc1c(ccc2cccnc12)C(N3CCCC3)c4ccncc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B02 compound treatment -0.462 -0.473 -1.07 -0.2 -0.211 -0.5 0.703 0.70669659666908 1.38646555220577 -0.1013 -0.0557 1284982 ChemDiv3_007064 OCCNC(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B03 compound treatment 0.417 0.406 0.91 0.6 0.589 1.39 0.53 0.53369659666908 1.04705746440382 1.9332 0.9845 1247906 ChemDiv3_007065 CC(C)C(c1c(C)[nH]c2ccccc12)c3c(C)[nH]c4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B04 compound treatment 0.111 0.0998 0.23 -0.083 -0.0936 -0.22 0.064 0.0676965966690804 0.132813713445967 0.0795 0.2326 3027742 ChemDiv3_007066 Cc1ccc(NC(=O)CSC(=N)N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B05 compound treatment 0.235 0.224 0.5 0.425 0.414 0.97 1.745 1.74869659666908 2.53513791957709 2.3178 0.839 3118302 ChemDiv3_007067 COc1ccc2cc(sc(=O)c2c1OC)C(=O)Nc3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B06 compound treatment 0.214 0.203 0.46 0.176 0.165 0.39 0.157 0.16069659666908 0.315270084345281 0.6706 0.989 1627380 ChemDiv3_007068 CCN(CC)Cn1cnc2c(SC)ncnc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B07 compound treatment 0.364 0.353 0.8 0.2 0.189 0.45 0.478 0.48169659666908 0.945038848417104 1.262 0.9611 3118303 ChemDiv3_007069 CC1(C)C2(C)CCC1(C(=O)O)c3nc4ccc5ncccc5c4nc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B08 compound treatment 0.471 0.46 1.04 0.636 0.625 1.47 0.395 0.39869659666908 0.78220144213062 1.8995 0.968 3027743 ChemDiv3_007070 Clc1ccc(CC2(C(=O)c3ccccc3C2=O)c4ccc(Cl)cc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B09 compound treatment 0.0 -0.0112 -0.03 0.125 0.114 0.27 -0.047 -0.0433034033309196 -0.0849567937564391 0.0918 0.324 3118304 ChemDiv3_007071 Cc1c(oc2CC(C)(C)CC(=O)c12)C(=O)N3CCc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B10 compound treatment 0.429 0.418 0.94 0.077 0.0664 0.16 0.364 0.36769659666908 0.721382651830849 1.0504 0.8779 1618272 ChemDiv3_007072 CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2ccc3OC(C)(C)Oc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B11 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 -0.016 -0.0123034033309196 -0.0241380034566679 0.2288 0.5119 3027744 ChemDiv3_007073 Cc1ccc(cc1)S(=O)(=O)c2nc(c(NCc3ccco3)s2)S(=O)(=O)c4ccc(C)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B12 compound treatment 0.55 0.539 1.21 0.474 0.463 1.09 0.772 0.77569659666908 1.52183640803429 2.2093 0.99 3118305 ChemDiv3_007074 COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B13 compound treatment 0.706 0.695 1.57 0.867 0.856 2.01 0.821 0.82469659666908 1.61796933463715 3.0016 0.9934 3118306 ChemDiv3_007075 COc1ccc(cc1)C2C(=C(N)Oc3cc(C)n(CCc4ccc(OC)c(OC)c4)c(=O)c23)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B14 compound treatment -0.667 -0.678 -1.53 0.0 -0.0106 -0.02 0.564 0.56769659666908 1.11376194408744 -0.2539 -0.1342 1516177 ChemDiv3_007076 O=C(NCc1ccc2OCOc2c1)c3ccc4c(=O)n(Cc5ccccc5)c(=S)[nH]c4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B15 compound treatment 0.083 0.0718 0.16 0.2 0.189 0.45 -0.125 -0.12130340333092 -0.237984717736508 0.2133 0.4022 3118307 ChemDiv3_007077 CN(C)CCn1c(C)cc2OC(=C(C#N)C(c3ccncc3)c2c1=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B16 compound treatment 0.462 0.451 1.02 0.333 0.322 0.76 0.607 0.61069659666908 1.1981234919226 1.7163 0.9838 3027745 ChemDiv3_007078 CCOc1ccc(NC(=O)CCNC(=O)c2cn(c3cccc(OC)c3)c(=O)c4ccccc24)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B17 compound treatment 0.045 0.0338 0.08 -0.12 -0.131 -0.31 0.783 0.78669659666908 1.5434172691084 0.7578 0.481 3118308 ChemDiv3_007079 Fc1ccc(NP2(=O)COc3ccccc3OC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B18 compound treatment 0.462 0.451 1.02 0.2 0.189 0.45 0.402 0.40569659666908 0.795934717359601 1.3035 0.9546 3118309 ChemDiv3_007080 CC1(C)CC(=O)C2=C(C1)N(CCN3CCOCC3)C4=C(C2c5cccc(Cl)c5)C(=O)CC(C)(C)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B19 compound treatment -0.1 -0.111 -0.25 -0.222 -0.233 -0.55 -0.439 -0.43530340333092 -0.854020206579351 -0.9536 -0.9128 3027746 ChemDiv3_007081 CC[n+]1c(/C=C/2\SC=CN2C)cc(C)c3cc(OC)c4ccccc4c13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B20 compound treatment 0.313 0.302 0.68 0.455 0.444 1.05 0.519 0.52269659666908 1.0254766033297 1.5885 0.9837 3118310 ChemDiv3_007082 CCOC(=O)c1cnc2c(OC)cccc2c1N3CC(C)CC(C)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B21 compound treatment 0.154 0.143 0.32 0.733 0.722 1.7 0.613 0.61669659666908 1.2098948706903 1.8656 0.8838 3027747 ChemDiv3_007083 S(c1ccc(/C=N/c2cccc3ccccc23)o1)c4nnnn4c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B22 compound treatment 0.133 0.122 0.27 0.333 0.322 0.76 0.377 0.38069659666908 0.746887305827527 1.0277 0.9348 3118432 ChemDiv3_007084 CCOc1ccc2n(CC)/c(=N/C(=O)c3ccc(cc3)S(=O)(=O)N4CCCCC4C)/sc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B23 mock treatment 0.167 0.156 0.35 0.1 0.0894 0.21 -0.136 -0.13230340333092 -0.259565578810621 0.1744 0.3597 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 B24 mock treatment -0.045 -0.0562 -0.13 0.111 0.1 0.24 0.182 0.18569659666908 0.364317495877354 0.2736 0.605 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C01 compound treatment -0.071 -0.0822 -0.19 0.231 0.22 0.52 0.064 0.0676965966690804 0.132813713445967 0.2691 0.4751 3027748 ChemDiv3_007085 FC(F)(F)c1cc(nc(OCC(=O)NCC=C)n1)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C02 compound treatment 0.368 0.357 0.8 -0.214 -0.225 -0.53 -0.143 -0.13930340333092 -0.273298854039601 0.0015 0.0015 3118433 ChemDiv3_007086 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C03 compound treatment 0.308 0.297 0.67 0.364 0.353 0.83 0.772 0.77569659666908 1.52183640803429 1.7449 0.9388 1788886 ChemDiv3_007087 CCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc4CC(CC)CCc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C04 compound treatment 0.438 0.427 0.96 0.643 0.632 1.49 0.971 0.97469659666908 1.91225380382959 2.5185 0.9661 3027749 ChemDiv3_007088 OC(=O)CCC(=O)N(Cc1cn(nc1c2cccnc2)c3ccccc3)Cc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C05 compound treatment -0.143 -0.154 -0.35 -0.333 -0.344 -0.81 -0.842 -0.83830340333092 -1.64466448047638 -1.6168 -0.8668 3118434 ChemDiv3_007089 COC(=O)CSC1=C(C#N)C(=O)NC(S1)c2ccccc2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C06 compound treatment 0.06 0.0488 0.11 0.571 0.56 1.32 0.686 0.68969659666908 1.35311331236396 1.6059 0.8486 3027750 ChemDiv3_007090 Cc1ccc(cc1)n2sc3ccccc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C07 compound treatment 0.1 0.0888 0.2 -0.059 -0.0696 -0.16 -0.094 -0.0903034033309196 -0.177165927436737 -0.0812 -0.259 3118435 ChemDiv3_007091 Oc1ccccc1C2NC(=O)C(=C(SCc3ccccc3)S2)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C08 compound treatment 0.176 0.165 0.37 0.625 0.614 1.45 -0.272 -0.26830340333092 -0.5263834975451 0.7451 0.4708 3027751 ChemDiv3_007092 Cn1c2NCN(Cc2c(=O)n(C)c1=O)C3CCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C09 compound treatment 0.429 0.418 0.94 0.385 0.374 0.88 -0.835 -0.83130340333092 -1.6309312052474 0.1107 0.0532 1528851 ChemDiv3_007093 CCOc1cccc2cc(c3nc4ccccc4s3)c(=O)oc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C10 compound treatment 0.19 0.179 0.4 0.308 0.297 0.7 0.45 0.45369659666908 0.890105747501182 1.1506 0.9574 3118436 ChemDiv3_007094 C1NC(=NCN1C2CCCCCC2)Nc3nc4ccccc4s3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C11 compound treatment 0.563 0.552 1.24 0.5 0.489 1.15 0.637 0.64069659666908 1.25698038576109 2.1086 0.9993 3027752 ChemDiv3_007095 CCN(CC)C(=O)C1Sc2nnc(c3ccccc3)n2NC1c4ccc(C)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C12 compound treatment 0.588 0.577 1.3 0.571 0.56 1.32 0.728 0.73169659666908 1.43551296373784 2.3406 0.999 3118437 ChemDiv3_007096 CCC(=O)c1cn(CC(=O)NCCOc2ccc(Cl)cc2)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C13 compound treatment 0.214 0.203 0.46 0.053 0.0424 0.1 -0.336 -0.33230340333092 -0.651944871067208 -0.0548 -0.0683 3118438 ChemDiv3_007097 COc1ccc(cc1)N2C(=O)CC(C2=O)c3cn(Cc4ccccc4)c5ccccc35 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C14 compound treatment 0.571 0.56 1.26 0.429 0.418 0.98 -0.39 -0.38630340333092 -0.757887279976487 0.8593 0.4853 3027753 ChemDiv3_007098 Nc1c(C#N)cnc2c(c(COc3ccccc3)nn12)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C15 compound treatment 0.333 0.322 0.73 0.545 0.534 1.26 0.618 0.62169659666908 1.21970435299672 1.8489 0.9752 3027754 ChemDiv3_007099 CC1=NNC(=O)C1CCc2ccncc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C16 compound treatment 0.533 0.522 1.18 0.615 0.604 1.42 0.791 0.79469659666908 1.55911244079866 2.4002 0.9935 3118439 ChemDiv3_007100 O=C(CSc1nc2ccccc2nc1N3CCOCC3)N4CCC5(CC4)OCCO5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C17 compound treatment 0.765 0.754 1.7 0.643 0.632 1.49 0.914 0.91769659666908 1.80042570553647 2.8794 0.9969 3027755 ChemDiv3_007101 CSc1ccn(Cc2ccc(Cl)cc2)c(=O)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C18 compound treatment 0.171 0.16 0.36 0.538 0.527 1.24 0.69 0.69369659666908 1.36096089820909 1.7101 0.9113 3118440 ChemDiv3_007102 CCCOc1ccc(cc1)/C(=N\O)/C(C)(C)NO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C19 compound treatment 0.444 0.433 0.98 0.733 0.722 1.7 0.234 0.23769659666908 0.466336111864067 1.8137 0.9004 3118441 ChemDiv3_007103 CCS(=O)(=O)Nc1cccc(c1)C(=O)CC2(O)C(=O)Nc3ccccc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C20 compound treatment 0.294 0.283 0.64 0.286 0.275 0.65 0.468 0.47169659666908 0.925419883804275 1.2764 0.984 3026802 ChemDiv3_007104 CC1=CC2=NC(NC(=O)N2C=C1)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C21 compound treatment 0.438 0.427 0.96 0.357 0.346 0.81 0.008 0.0116965966690804 0.0229475116141226 1.0392 0.8241 3026803 ChemDiv3_007105 CCOc1ccc(cc1)C2C3=C(CCCC3=O)Nc4ncnn24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C22 compound treatment 0.522 0.511 1.15 0.647 0.636 1.5 0.88 0.88369659666908 1.73372122585285 2.5301 0.9869 3118442 ChemDiv3_007106 CCC1=NC(C2=C(CC(C)(C)CC2=O)N1Cc3ccccc3)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C23 mock treatment 0.211 0.2 0.45 0.294 0.283 0.67 0.257 0.26069659666908 0.511459730473575 0.9403 0.9862 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 C24 mock treatment 0.2 0.189 0.43 0.125 0.114 0.27 -0.128 -0.12430340333092 -0.243870407120357 0.2603 0.4653 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D01 compound treatment 0.576 0.565 1.27 0.294 0.283 0.67 0.486 0.48969659666908 0.960734020107368 1.6747 0.9687 1621903 ChemDiv3_007107 CN1CCN(CC1)C(c2c(C)[nH]c3ccccc23)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D02 compound treatment -0.059 -0.0702 -0.16 -0.467 -0.478 -1.12 -0.122 -0.11830340333092 -0.232099028352659 -0.874 -0.7547 3026804 ChemDiv3_007108 Cc1ccsc1/C=N/c2ccc(Cl)cc2C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D03 compound treatment 0.6 0.589 1.33 1.143 1.13 2.49 0.992 0.99569659666908 1.95345362951653 3.3336 0.9707 1681432 ChemDiv3_007109 Cc1ccc(cc1)C(=O)OC(c2ccccc2)c3nccc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D04 compound treatment 0.2 0.189 0.43 0.625 0.614 1.45 0.655 0.65869659666908 1.29229452206418 1.8263 0.9201 1346036 ChemDiv3_007110 CCOc1nc(NC2CCCC2)nc(n1)N3CCC(C)CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D05 compound treatment -0.263 -0.274 -0.62 0.125 0.114 0.27 -0.164 -0.16030340333092 -0.314498679726543 -0.383 -0.5149 3118443 ChemDiv3_007111 Cc1sc2N(CN(Cc2c1C)C(C)(C)C)C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D06 compound treatment 0.375 0.364 0.82 0.2 0.189 0.45 0.229 0.23269659666908 0.456526629557652 0.9943 0.957 1643537 ChemDiv3_007112 CCOC(=O)N1N=C(C)CC1(O)c2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D07 compound treatment 0.368 0.357 0.8 0.5 0.489 1.15 0.15 0.15369659666908 0.3015368091163 1.3032 0.9072 3118444 ChemDiv3_007113 O(c1ccc2nccnc2c1)c3ccc4nccnc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D08 compound treatment -0.52 -0.531 -1.2 -0.111 -0.122 -0.29 -0.045 -0.0413034033309196 -0.0810330008338732 -0.9032 -0.7321 3026805 ChemDiv3_007114 CN(C)c1ccc(cc1)c2nc(S)[nH]c(=O)c2C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D09 compound treatment 0.375 0.364 0.82 0.625 0.614 1.45 -0.327 -0.32330340333092 -0.634287802915662 0.9418 0.5294 3118445 ChemDiv3_007115 CN1CCN(CC1)C(=O)c2oc3CC(C)(C)CC(=O)c3c2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D10 compound treatment -0.706 -0.717 -1.62 -1.8 -1.81 -4.26 -1.489 -1.48530340333092 -2.91401149092644 -5.0749 -0.9384 1345726 ChemDiv3_007116 CC(C)(C)N1NC2(CCCCC2)NC1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D11 compound treatment -0.75 -0.761 -1.72 -0.8 -0.811 -1.91 -1.182 -1.17830340333092 -2.31170927731258 -3.4262 -0.9922 1384630 ChemDiv3_007117 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(N2CCOCC2)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D12 compound treatment 0.333 0.322 0.73 0.2 0.189 0.45 0.441 0.44469659666908 0.872448679349635 1.1798 0.9678 3118446 ChemDiv3_007118 Cc1ccccc1NC(=O)c2cnn3c(cc(nc23)c4ccco4)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D13 compound treatment -1.0 -1.01 -2.28 0.188 0.177 0.42 2.052 2.05569659666908 2.69424160278341 0.4806 0.1352 1444379 ChemDiv3_007119 COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c3cccnc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D14 compound treatment 0.533 0.522 1.18 0.313 0.302 0.71 0.17 0.17369659666908 0.340774738341959 1.2866 0.9084 1441733 ChemDiv3_007120 COc1ccc(NC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=S)[nH]c3c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D15 compound treatment 0.857 0.846 1.91 1.0 0.989 2.33 0.719 0.72269659666908 1.41785589558629 3.2632 0.9811 3026806 ChemDiv3_007121 COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2C1c4ccncc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D16 compound treatment 0.643 0.632 1.42 0.5 0.489 1.15 0.711 0.71469659666908 1.40216072389603 2.2965 0.9957 3118447 ChemDiv3_007122 COc1ccccc1n2cc(C(=O)NCC(=O)NCC3COc4ccccc4O3)c5ccccc5c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D17 compound treatment 0.9 0.889 2.0 0.882 0.871 2.05 0.429 0.43269659666908 0.84890592181424 2.8304 0.9468 3026807 ChemDiv3_007123 Clc1ccc(cc1)N2CCN(CC2)P3(=O)COc4ccccc4OC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D18 compound treatment 0.188 0.177 0.4 0.375 0.364 0.86 -0.032 -0.0283034033309196 -0.055528346837195 0.693 0.7318 3118448 ChemDiv3_007124 Nc1cc(OC(=O)c2ccccc2)nn1S(=O)(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D19 compound treatment -0.143 -0.154 -0.35 -1.333 -1.34 -3.16 -0.758 -0.75430340333092 -1.47986517772861 -2.8799 -0.8211 3026808 ChemDiv3_007125 COc1ccc2N(C)/C(=C/c3sc4ccccc4[n+]3C)/C=Cc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D20 compound treatment 0.667 0.656 1.48 0.474 0.463 1.09 0.457 0.46069659666908 0.903839022730162 2.0047 0.9793 3118449 ChemDiv3_007126 CCOC(=O)c1cnc2ccc(OCC)cc2c1NC(C)CC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D21 compound treatment -0.333 -0.344 -0.78 0.813 0.802 1.89 2.639 2.64269659666908 2.9304266235263 2.3338 0.6535 1344877 ChemDiv3_007127 O=C(C1CN(C(=O)C1)c2ccccc2)N(Cc3ccccc3)Cc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D22 compound treatment 0.833 0.822 1.85 1.067 1.06 2.41 1.055 1.05869659666908 2.02368548744542 3.6281 0.9939 3026809 ChemDiv3_007128 CCn1/c(=N/C(=O)c2ccc(cc2)S(=O)(=O)N(C)C)/sc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D23 mock treatment 0.222 0.211 0.48 0.267 0.256 0.6 0.269 0.27269659666908 0.53500248800897 0.9315 0.9953 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 D24 mock treatment 0.211 0.2 0.45 0.222 0.211 0.5 0.249 0.25269659666908 0.495764558783311 0.8334 0.999 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E01 compound treatment 0.0 -0.0112 -0.03 -0.545 -0.556 -1.31 -0.547 -0.54330340333092 -1.06590502439791 -1.3845 -0.8208 3118450 ChemDiv3_007129 CC1CCN(C(C)C1)C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E02 compound treatment 0.167 0.156 0.35 0.273 0.262 0.62 0.282 0.28569659666908 0.560507142005648 0.8828 0.9757 3026810 ChemDiv3_007130 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NC4CCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E03 compound treatment 0.25 0.239 0.54 0.3 0.289 0.68 0.366 0.36969659666908 0.725306444753415 1.1226 0.9925 3118451 ChemDiv3_007131 CN(C1CCCCC1)C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E04 compound treatment 0.154 0.143 0.32 0.077 0.0664 0.16 0.865 0.86869659666908 1.7042927789336 1.2601 0.7236 3118452 ChemDiv3_007132 CCc1nc(SCS(=O)(=O)c2ccc(C)cc2)c(C#N)c3CCCCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E05 compound treatment 0.357 0.346 0.78 0.028 0.0174 0.04 -0.06 -0.0563034033309196 -0.110461447753117 0.4099 0.52 3026811 ChemDiv3_007133 CCSC1=C(C#N)C(=O)NC(S1)/C=C/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E06 compound treatment 0.619 0.608 1.37 1.214 1.2 2.57 1.034 1.03769659666908 2.00318330235092 3.4303 0.9708 3118573 ChemDiv3_007134 OC(=O)c1ccn(Cn2cnc3ccccc23)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E07 compound treatment 0.533 0.522 1.18 0.5 0.489 1.15 1.097 1.10069659666908 2.06355409768435 2.5352 0.9605 3026812 ChemDiv3_007135 CC1NC(=O)C(=C(SCc2ccccc2)S1)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E08 compound treatment 0.353 0.342 0.77 0.333 0.322 0.76 0.015 0.0186965966690804 0.0366807868431032 0.9039 0.8356 3118574 ChemDiv3_007136 Clc1cccc(NC(=O)CC2N(CCNC2=O)C(=O)c3ccccc3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E09 compound treatment 0.0 -0.0112 -0.03 0.545 0.534 1.26 0.674 0.67769659666908 1.32957055482856 1.4789 0.8082 3118575 ChemDiv3_007137 COc1ccc(cc1Cl)C2Nn3c(C)nnc3SC2C(=O)NCc4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E10 compound treatment 0.722 0.711 1.6 0.5 0.489 1.15 0.602 0.60569659666908 1.18831400961619 2.2759 0.9881 3026813 ChemDiv3_007138 Clc1ccc(SCc2cc(=O)[nH]c(n2)N3CCN(Cc4ccc5OCOc5c4)CC3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E11 compound treatment 0.615 0.604 1.36 0.545 0.534 1.26 0.726 0.72969659666908 1.43158917081527 2.3382 0.9986 3118576 ChemDiv3_007139 Cc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)NCC4CCCO4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E12 compound treatment 0.357 0.346 0.78 0.357 0.346 0.81 0.276 0.27969659666908 0.54873576323795 1.2374 0.9866 3026814 ChemDiv3_007140 CCOC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E13 compound treatment 0.278 0.267 0.6 0.357 0.346 0.81 0.957 0.96069659666908 1.88478725337163 1.9059 0.8907 3118577 ChemDiv3_007141 CC(C)CN1CC(CC1=O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E14 compound treatment 0.5 0.489 1.1 0.636 0.625 1.47 0.833 0.83669659666908 1.64151209217255 2.4333 0.9874 3026815 ChemDiv3_007142 Clc1ccc2OCC(=O)N(CC(=O)N3CCCC3)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E15 compound treatment 0.364 0.353 0.8 0.444 0.433 1.02 0.593 0.59669659666908 1.17065694146464 1.7237 0.9882 1116771 ChemDiv3_007143 OC(=O)Cc1nc2ccccc2[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E16 compound treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 0.969 0.97269659666908 1.90833001090703 1.3331 0.6818 3118578 ChemDiv3_007144 Clc1ccc(CCNC(=O)CSc2nc3ccccc3nc2N4CCCC4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E17 compound treatment 0.067 0.0558 0.13 0.133 0.122 0.29 -0.158 -0.15430340333092 -0.302727300958845 0.0641 0.147 1549546 ChemDiv3_007145 Cn1c(NCc2ccco2)nc3n(C)c(=O)n(C)c(=O)c13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E18 compound treatment 0.037 0.0258 0.06 0.294 0.283 0.67 0.349 0.35269659666908 0.691954204911605 0.8181 0.8498 3118579 ChemDiv3_007146 Cc1ccc2c(C)nc(NC(=N)NS(=O)(=O)c3ccccc3)nc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E19 compound treatment 0.714 0.703 1.58 0.75 0.739 1.74 1.111 1.11469659666908 2.07651903824456 3.1178 0.9935 3026816 ChemDiv3_007147 COc1ccc(NC(=O)C(C)C2SC(=O)NC2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E20 compound treatment 0.357 0.346 0.78 0.455 0.444 1.05 0.532 0.53569659666908 1.05098125732638 1.6604 0.9914 3118580 ChemDiv3_007148 Cc1cccc(c1)C2=NC(c3c(N2)n(C)c(=O)n(C)c3=O)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E21 compound treatment 0.154 0.143 0.32 0.6 0.589 1.39 0.635 0.63869659666908 1.25305659283853 1.7099 0.9016 3026817 ChemDiv3_007149 CCC1=C(C(c2ccc(Br)cc2)n3ncnc3N1)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E22 compound treatment 0.467 0.456 1.03 0.571 0.56 1.32 0.617 0.62069659666908 1.21774245653543 2.0574 0.9949 3118581 ChemDiv3_007150 CC1(C)CC(=O)C2=C(C1)N(Cc3ccco3)C(=O)NC2(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E23 mock treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 0.012 0.0156965966690804 0.0307950974592544 -0.1296 -0.5544 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 E24 mock treatment 0.143 0.132 0.3 0.231 0.22 0.52 0.282 0.28569659666908 0.560507142005648 0.7945 0.9697 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F01 compound treatment 0.235 0.224 0.5 0.538 0.527 1.24 0.429 0.43269659666908 0.84890592181424 1.4977 0.9445 1293985 ChemDiv3_007151 Oc1c(ccc2cccnc12)C(Nc3cccc(Cl)c3)c4cccnc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F02 compound treatment -0.75 -0.761 -1.72 0.5 0.489 1.15 1.016 1.01969659666908 1.98529691649053 0.8204 0.2863 3118582 ChemDiv3_007152 CC(NC(=O)CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F03 compound treatment 0.333 0.322 0.73 0.333 0.322 0.76 0.371 0.37469659666908 0.73511592705983 1.2811 0.9998 1225945 ChemDiv3_007153 OC1(CCN(CC1C(=O)c2ccccc2)C3CCS(=O)(=O)C3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F04 compound treatment 0.583 0.572 1.29 0.455 0.444 1.05 0.859 0.86269659666908 1.6925214001659 2.3249 0.9808 3118583 ChemDiv3_007154 O=C(CSc1nc2ccc(cc2s1)N3C(=O)c4ccccc4C3=O)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F05 compound treatment 0.0 -0.0112 -0.03 0.263 0.252 0.59 0.138 0.14169659666908 0.277994051580905 0.4888 0.745 3026871 ChemDiv3_007155 CCN(CC)CCN1CN(C(=O)c2ccccc2)c3sc(C)c(C)c3C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F06 compound treatment 0.545 0.534 1.2 0.417 0.406 0.96 0.507 0.51069659666908 1.00193384579431 1.8252 0.9949 3118584 ChemDiv3_007156 CCOc1ccc(cc1)N2C(=O)/C(=C/c3cccs3)/C(=O)N(C2=S)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F07 compound treatment 0.3 0.289 0.65 0.556 0.545 1.28 0.788 0.79169659666908 1.55322675141482 2.0134 0.951 1868012 ChemDiv3_007157 CNC(=O)Cc1coc2ccc3ccccc3c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F08 compound treatment 0.188 0.177 0.4 0.167 0.156 0.37 0.136 0.13969659666908 0.274070258658339 0.6008 0.9885 3118585 ChemDiv3_007158 O=C(CSc1ncccn1)Nc2nccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F09 compound treatment 1.0 0.989 2.23 -0.308 -0.319 -0.75 -0.42 -0.41630340333092 -0.816744173814975 0.3826 0.1537 3026872 ChemDiv3_007159 Cc1ccc2cc3CCN(Cc4ccco4)c3nc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F10 compound treatment 0.286 0.275 0.62 0.214 0.203 0.48 1.33 1.33369659666908 2.26062295198734 1.9391 0.8106 3118586 ChemDiv3_007160 CCOc1cccc(NC(=O)C2CC(=O)N(/N=C(\C)/c3ccc(Br)s3)C(=N)S2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F11 compound treatment 0.636 0.625 1.41 0.667 0.656 1.54 0.709 0.71269659666908 1.39823693097346 2.512 0.9989 3118587 ChemDiv3_007161 CCOC(=O)c1ccc2nc(nc(NCCCc3ccccc3)c2c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F12 compound treatment 0.579 0.568 1.28 0.118 0.107 0.25 0.83 0.83369659666908 1.6356264027887 1.8292 0.8743 1635368 ChemDiv3_007162 O=C(NCc1ccccc1)c2ccc3c(=O)n(CCc4ccccc4)c(SCC#N)nc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F13 compound treatment 0.813 0.802 1.81 1.0 0.989 2.33 0.392 0.39569659666908 0.776315752746771 2.8355 0.9305 3118588 ChemDiv3_007163 Cc1cc2OC(=C(C#N)C(c3cccc(F)c3)c2c(=O)n1CCN4CCOCC4)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F14 compound treatment 0.267 0.256 0.58 0.5 0.489 1.15 0.996 0.99969659666908 1.96130121536167 2.13 0.9078 1650732 ChemDiv3_007164 COc1ccc(OC)c(c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)NCc4ccc(F)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F15 compound treatment 0.071 0.0598 0.13 -0.091 -0.102 -0.24 0.143 0.14669659666908 0.287803533887319 0.1061 0.2667 3026873 ChemDiv3_007165 CC(C)c1ccc(cc1)C2C(=C(N)Oc3cc(C)[nH]c(=O)c23)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F16 compound treatment 0.059 0.0478 0.11 0.5 0.489 1.15 0.24 0.24369659666908 0.478107490631765 1.003 0.8016 1236286 ChemDiv3_007166 O=C(CCN1C(=O)C2CC=CCC2C1=O)N3CCN(CC3)c4ccccn4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F17 compound treatment 0.056 0.0448 0.1 -0.261 -0.272 -0.64 1.096 1.09969659666908 2.06262193802458 0.8803 0.4072 3026874 ChemDiv3_007167 O=P1(COc2ccccc2OC1)Nc3ccccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F18 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.164 -0.16030340333092 -0.314498679726543 -0.2105 -0.6651 3026875 ChemDiv3_007168 COc1ccc(cc1)S(=O)(=O)n2nc(OC(=O)C(C)(C)C)cc2N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F19 compound treatment -0.1 -0.111 -0.25 0.111 0.1 0.24 0.023 0.0266965966690804 0.0523759585333667 0.022 0.063 3118589 ChemDiv3_007169 COc1cccc(c1)C(=O)NC(NCC2CCCO2)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F20 compound treatment 0.462 0.451 1.02 0.545 0.534 1.26 0.597 0.60069659666908 1.17850452730977 1.993 0.9962 1723594 ChemDiv3_007170 CCOC(=O)c1cnc2ccc(OCC)cc2c1N(C)Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F21 compound treatment -0.824 -0.835 -1.88 0.538 0.527 1.24 0.063 0.0666965966690804 0.130851816984684 -0.295 -0.1306 1579177 ChemDiv3_007171 OP(=O)(CN1CCCCC1)CN2CCCCCC2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F22 compound treatment -0.077 -0.0882 -0.2 -0.167 -0.178 -0.42 0.69 0.69369659666908 1.36096089820909 0.4298 0.299 3118590 ChemDiv3_007172 CC1CN(CC(C)O1)S(=O)(=O)c2ccc(cc2)C(=O)/N=c\3/sc4cccc(Cl)c4n3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F23 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.105 -0.10130340333092 -0.19874678851085 -0.1437 -0.7116 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 F24 mock treatment -0.125 -0.136 -0.31 -0.143 -0.154 -0.36 0.266 0.26969659666908 0.529116798625121 -0.0803 -0.1131 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G01 compound treatment 0.385 0.374 0.84 0.059 0.0484 0.11 0.116 0.11969659666908 0.23483232943268 0.6878 0.7797 3026876 ChemDiv3_007173 COc1ccc(cc1OC)c2cc(nc(SCC(=O)N3CCCCCC3)n2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G02 compound treatment 0.308 0.297 0.67 0.417 0.406 0.96 0.466 0.46969659666908 0.921496090881709 1.4703 0.9888 3118591 ChemDiv3_007174 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCCc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G03 compound treatment -0.308 -0.319 -0.72 -0.167 -0.178 -0.42 -0.378 -0.37430340333092 -0.734344522441092 -1.0805 -0.9737 3026877 ChemDiv3_007175 CSc1ccccc1NC(=O)c2cnn3c(cc(nc23)c4ccco4)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G04 compound treatment -0.071 -0.0822 -0.19 -0.5 -0.511 -1.2 -0.403 -0.39930340333092 -0.783391933973165 -1.2527 -0.8664 3118592 ChemDiv3_007176 CC1(C)CC(CCO1)N(Cc2cccs2)C(=O)c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G05 compound treatment -0.474 -0.485 -1.09 -0.286 -0.297 -0.7 -1.728 -1.72430340333092 -3.38290474517306 -2.9873 -0.8245 3118593 ChemDiv3_007177 CCSC1=C(C#N)C(=O)NC(S1)c2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G06 compound treatment 0.074 0.0628 0.14 -0.231 -0.242 -0.57 -0.013 -0.00930340333091962 -0.0182523140728191 -0.2569 -0.4384 3026878 ChemDiv3_007178 OC(=O)/C=C/c1ccc2c(onc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G07 compound treatment 0.313 0.302 0.68 0.143 0.132 0.31 -0.294 -0.29030340333092 -0.569545219693325 0.2438 0.2593 3118594 ChemDiv3_007179 Cc1csc2nc(=O)c(nn12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G08 compound treatment 0.133 0.122 0.27 -0.143 -0.154 -0.36 0.395 0.39869659666908 0.78220144213062 0.4015 0.444 3026879 ChemDiv3_007180 CC(=O)NC1C(=O)Nc2c1cccc2C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G09 compound treatment 0.688 0.677 1.53 0.462 0.451 1.06 0.223 0.22669659666908 0.444755250789955 1.7507 0.916 3118595 ChemDiv3_007181 Cc1cccc(NC(=O)C2Sc3nnc(c4ccccc4)n3NC2c5ccccc5)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G10 compound treatment 0.348 0.337 0.76 0.294 0.283 0.67 0.666 0.66969659666908 1.3138753831383 1.5818 0.9544 3118596 ChemDiv3_007182 CCC(=O)N1CCNC(=O)C1CC(=O)Nc2ccc(C)c(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G11 compound treatment 0.222 0.211 0.48 0.267 0.256 0.6 0.146 0.14969659666908 0.293689223271168 0.7922 0.9635 1170868 ChemDiv3_007183 Cn1c(=O)c(Nc2ccccc2)c3-c4ccccc4C(=O)c5cccc1c53 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G12 compound treatment 4.125 4.11 3.79 3.5 3.49 3.79 3.865 3.86869659666908 3.25642847411333 6.2559 0.9976 3026880 ChemDiv3_007184 CCc1nnc2sc(nn12)c3ccc(N)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G13 compound treatment 0.667 0.656 1.48 1.105 1.09 2.45 0.852 0.85569659666908 1.67878812493692 3.238 0.9757 3118721 ChemDiv3_007185 CC(C)(CO)C1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G14 compound treatment 0.158 0.147 0.33 -0.182 -0.193 -0.45 0.2 0.20369659666908 0.399631632180447 0.1602 0.2326 3118722 ChemDiv3_007186 Cn1cccc1CNCCc2ccc(F)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G15 compound treatment 0.125 0.114 0.26 -0.154 -0.165 -0.39 -1.009 -1.00530340333092 -1.97230118951063 -1.2141 -0.5992 3026881 ChemDiv3_007187 Oc1cccnc1NC(=O)CCC2COc3ccccc3O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G16 compound treatment 0.813 0.802 1.81 0.786 0.775 1.82 0.923 0.92669659666908 1.81808277368801 3.1463 1.0 3118723 ChemDiv3_007188 CC1CN(CC(C)O1)c2nc3ccccc3nc2SCC(=O)NCc4ccccc4Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G17 compound treatment 0.609 0.598 1.35 1.111 1.1 2.46 1.015 1.01869659666908 1.98429459102832 3.3428 0.9733 3118724 ChemDiv3_007189 Cc1ccc(NC(=O)c2ccc(CSc3ncnc4[nH]cnc34)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G18 compound treatment 0.333 0.322 0.73 0.462 0.451 1.06 0.498 0.50169659666908 0.984276777642763 1.6002 0.9881 3026882 ChemDiv3_007190 CCOC(=O)c1cnc(Nc2nc3ccccc3s2)nc1CSc4ncccn4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G19 compound treatment -0.714 -0.725 -1.63 0.077 0.0664 0.16 -0.053 -0.0493034033309196 -0.0967281725241367 -0.9094 -0.5528 3118725 ChemDiv3_007191 CC(C1SC(=O)NC1=O)C(=O)Nc2nccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G20 compound treatment 0.571 0.56 1.26 0.571 0.56 1.32 0.837 0.84069659666908 1.64935967801768 2.442 0.9927 3026883 ChemDiv3_007192 FC(F)(F)C1(N=C(NC(=N1)c2ccccc2)c3ccccc3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G21 compound treatment 0.267 0.256 0.58 0.467 0.456 1.07 1.608 1.61169659666908 2.45330061552969 2.3692 0.8649 3026933 ChemDiv3_007193 NC(=O)c1cc(C(=O)Nc2ccccc2)c(N)nc1SCC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G22 compound treatment 0.65 0.639 1.44 0.5 0.489 1.15 0.801 0.80469659666908 1.57873140541149 2.4076 0.9919 3118726 ChemDiv3_007194 CC1=C(C#N)C(N=C(N1)C2CCCCC2)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G23 mock treatment 0.188 0.177 0.4 0.0 -0.0106 -0.02 -0.004 -3.0340333091962E-4 -5.95245921272659E-4 0.2154 0.5394 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 G24 mock treatment 0.056 0.0448 0.1 0.125 0.114 0.27 -0.096 -0.0923034033309196 -0.181089720359303 0.1092 0.3213 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H01 compound treatment -0.333 -0.344 -0.78 -0.625 -0.636 -1.5 -0.916 -0.91230340333092 -1.78984481861131 -2.3445 -0.9539 1322971 ChemDiv3_007195 CC(C)c1ccc(cc1)C(Nc2nccs2)c3c(C)[nH]c4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H02 compound treatment -0.304 -0.315 -0.71 -0.944 -0.955 -2.25 -0.773 -0.76930340333092 -1.50929362464785 -2.5781 -0.9216 3118727 ChemDiv3_007196 Cc1ccc(cc1)N(CC(=O)NCc2ccco2)S(=O)(=O)c3ccc(C)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H03 compound treatment 0.071 0.0598 0.13 0.4 0.389 0.92 0.116 0.11969659666908 0.23483232943268 0.7423 0.7771 1679882 ChemDiv3_007197 Cc1[nH]c2ccccc2c1C(O)c3cccnc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H04 compound treatment 0.5 0.489 1.1 0.533 0.522 1.23 0.513 0.51669659666908 1.01370522456201 1.931 0.9969 3118728 ChemDiv3_007198 COc1ccc(CN/C(=N\c2ccccc2)/SC3CC(=O)NC3=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H05 compound treatment 0.05 0.0388 0.09 0.111 0.1 0.24 -0.231 -0.22730340333092 -0.4459457426325 -0.0706 -0.1377 3118729 ChemDiv3_007199 Cc1sc2N(CN(Cc3ccco3)Cc2c1C)C(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H06 compound treatment 0.267 0.256 0.58 0.2 0.189 0.45 0.232 0.23569659666908 0.462412318941501 0.8572 0.9932 3026934 ChemDiv3_007200 CCN1C(=O)/C(=C\C=C\2/Sc3ccc(Cl)cc3N2C)/SC1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H07 compound treatment -0.118 -0.129 -0.29 -0.5 -0.511 -1.2 -0.621 -0.61730340333092 -1.21108536253285 -1.5608 -0.902 3118730 ChemDiv3_007201 Cc1ccc2cc3CCN(c3nc2c1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H08 compound treatment 0.714 0.703 1.58 0.737 0.726 1.71 -0.218 -0.21430340333092 -0.420441088635822 1.6585 0.7004 1574479 ChemDiv3_007202 O=C(CCSc1ccccc1)NC2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H09 compound treatment 0.133 0.122 0.27 0.313 0.302 0.71 0.045 0.0486965966690804 0.0955376806815914 0.6244 0.8125 3118731 ChemDiv3_007203 Cc1ccc2cc3CCN(c3nc2c1)c4ccc(cc4)C(=O)NCc5ccco5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H10 compound treatment 0.895 0.884 1.99 0.929 0.918 2.16 0.994 0.99769659666908 1.9573774224391 3.5277 0.9991 1738369 ChemDiv3_007204 CCC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H11 compound treatment 0.313 0.302 0.68 0.267 0.256 0.6 0.393 0.39669659666908 0.778277649208054 1.1904 0.9946 3026935 ChemDiv3_007205 CCOC(=O)c1ccc2nc(nc(N3CC(C)OC(C)C3)c2c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H12 compound treatment 0.25 0.239 0.54 0.313 0.302 0.71 0.372 0.37569659666908 0.737077823521113 1.1471 0.9912 1558178 ChemDiv3_007206 CCCCn1c(SCC(=O)OCC)nc2n(CCc3ccccc3)c(=S)sc2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H13 compound treatment 0.526 0.515 1.16 0.412 0.401 0.94 -0.137 -0.13330340333092 -0.261527475271904 1.0642 0.7007 3118732 ChemDiv3_007207 Cc1cc2OC(=C(C#N)C(c3ccccc3)c2c(=O)n1CCCn4ccnc4)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H14 compound treatment 0.444 0.433 0.98 0.158 0.147 0.35 -0.049 -0.0453034033309196 -0.0888805866790049 0.7122 0.6853 1230528 ChemDiv3_007208 COc1ccc(OC)c(c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)Nc4ccc(C)c(Cl)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H15 compound treatment 0.067 0.0558 0.13 -1.187 -1.2 -2.82 0.447 0.45069659666908 0.884220058117333 -1.0434 -0.353 3118733 ChemDiv3_007209 N(c1ccccc1)c2ccc(nn2)n3ccnc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H16 compound treatment 0.133 0.122 0.27 0.263 0.252 0.59 0.405 0.40869659666908 0.80182040674345 0.9643 0.9318 3026936 ChemDiv3_007210 CC(C)c1ccc(NC(=O)c2coc(=O)c3ccccc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H17 compound treatment 0.957 0.946 2.13 0.81 0.799 1.88 0.617 0.62069659666908 1.21774245653543 3.0197 0.9764 3118734 ChemDiv3_007211 CC(C)c1ccc(C)c(OP2(=O)COc3ccccc3OC2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H18 compound treatment 0.133 0.122 0.27 -0.286 -0.297 -0.7 -0.25 -0.24630340333092 -0.483221775396876 -0.5233 -0.5866 3026937 ChemDiv3_007212 CCOC(=O)c1cnc2cc(ccc2c1N(C)Cc3ccccc3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H19 compound treatment 0.375 0.364 0.82 -0.071 -0.0816 -0.19 -0.211 -0.20730340333092 -0.406707813406841 0.1279 0.1367 3118735 ChemDiv3_007213 Cc1ccc(NC(=O)c2cccc(OC(=S)NCc3ccccc3)c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H20 compound treatment 0.278 0.267 0.6 0.278 0.267 0.63 0.71 0.71369659666908 1.40019882743475 1.5189 0.9213 3118736 ChemDiv3_007214 CCOC(=O)c1cnc2ccc(OCC)cc2c1N3CCN(CC3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H21 compound treatment -0.769 -0.78 -1.76 -0.4 -0.411 -0.97 -0.957 -0.95330340333092 -1.87028257352391 -2.6528 -0.9671 3026938 ChemDiv3_007215 Cc1ccccc1/N=C/c2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H22 compound treatment 0.438 0.427 0.96 0.462 0.451 1.06 0.259 0.26269659666908 0.51538352339614 1.4661 0.9628 3118737 ChemDiv3_007216 CCn1/c(=N\C(=O)c2ccc(cc2)S(=O)(=O)N3CCCC3)/sc4c1ccc5ccccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H23 mock treatment 0.286 0.275 0.62 0.214 0.203 0.48 -0.082 -0.0783034033309196 -0.153623169901342 0.5452 0.6835 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 H24 mock treatment 0.333 0.322 0.73 -0.143 -0.154 -0.36 0.142 0.14569659666908 0.285841637426036 0.3752 0.4367 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I01 compound treatment 1.125 1.11 2.37 -0.214 -0.225 -0.53 1.159 1.16269659666908 2.11979573818184 2.2865 0.7096 3026939 ChemDiv3_007217 COc1ccc(cc1OC)c2cc(nc(SCC(=O)N3CCc4ccccc34)n2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I02 compound treatment 0.353 0.342 0.77 0.214 0.203 0.48 0.295 0.29869659666908 0.586011796002326 1.0595 0.9811 3118738 ChemDiv3_007218 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCCCn4ccnc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I03 compound treatment -0.273 -0.284 -0.64 0.0 -0.0106 -0.02 -0.72 -0.71630340333092 -1.40531311219986 -1.1955 -0.774 3026940 ChemDiv3_007219 Cc1cc(nc(SCc2ccc(o2)C(=O)O)n1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I04 compound treatment 0.733 0.722 1.63 0.429 0.418 0.98 1.04 1.04369659666908 2.00908074935546 2.6676 0.9643 3118739 ChemDiv3_007220 COc1ccc(Br)cc1C(=O)N2Cc3cc(OC)c(OC)cc3C4(CCCC4)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I05 compound treatment 0.0 -0.0112 -0.03 0.333 0.322 0.76 -0.008 -0.00430340333091962 -0.00844283176640442 0.4185 0.5514 3026941 ChemDiv3_007221 CCSC1=C(C#N)C(=O)NC(S1)c2ccc(OC)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I06 compound treatment 0.048 0.0368 0.08 -0.333 -0.344 -0.81 -0.521 -0.51730340333092 -1.01489571640455 -1.0047 -0.7728 3118740 ChemDiv3_007222 Clc1ccc(cc1)c2onc3cc(ccc23)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I07 compound treatment -0.667 -0.678 -1.53 -0.75 -0.761 -1.79 -0.85 -0.84630340333092 -1.66035965216664 -2.8742 -0.998 3026942 ChemDiv3_007223 O=C/1Nc2ccccc2\C1=C\C=C\c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I08 compound treatment 0.769 0.758 1.71 0.4 0.389 0.92 0.574 0.57769659666908 1.13338090870027 2.1695 0.9662 3118741 ChemDiv3_007224 CCCn1c2ccc(C)cc2c3nnc(SCCN4CCOCC4)nc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I09 compound treatment -0.083 -0.0942 -0.21 0.5 0.489 1.15 0.817 0.82069659666908 1.61012174879202 1.4718 0.7393 3118742 ChemDiv3_007225 O=C(C1Sc2nnc(c3ccccc3)n2NC1c4ccccc4)N5CCCC5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I10 compound treatment -0.077 -0.0882 -0.2 0.091 0.0804 0.19 -0.005 -0.00130340333091962 -0.0025571423825556 -0.007 -0.0255 3026943 ChemDiv3_007226 CCC(=O)N1C(CC(=O)Nc2ccc(F)cc2)C(=O)NC3CCCCC31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I11 compound treatment 1.2 1.19 2.45 0.7 0.689 1.62 0.979 0.98269659666908 1.92794897551986 3.4615 0.9858 1866671 ChemDiv3_007227 O=C1c2ccccc2-c3c(NCCc4ccccc4)c(=O)[nH]c5cccc1c35 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I12 compound treatment 0.154 0.143 0.32 -0.187 -0.198 -0.46 -0.04 -0.0363034033309196 -0.0712235185274585 -0.1236 -0.2169 3118743 ChemDiv3_007228 COC(=O)C1=C(C)OC(=C(C#N)C1c2cc(C)cc(Cn3ccc(n3)C(F)(F)F)c2C)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I13 compound treatment -1.667 -1.68 -3.78 -1.333 -1.34 -3.16 -2.216 -2.21230340333092 -4.34031021827913 -6.5147 -0.9919 3026944 ChemDiv3_007229 Nc1cccc(c1)c2ccc(CO)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I14 compound treatment 0.476 0.465 1.05 1.188 1.18 2.54 0.749 0.75269659666908 1.47671278942478 2.9247 0.9373 3118744 ChemDiv3_007230 COc1ccc(CCNC(=O)CSc2nc3ccccc3nc2N4CCCC4)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I15 compound treatment 0.75 0.739 1.67 0.714 0.703 1.65 -0.269 -0.26530340333092 -0.520497808161252 1.6164 0.6722 3026945 ChemDiv3_007231 NS(=O)(=O)c1ccc(NC(=O)CCC2COc3ccccc3O2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I16 compound treatment -0.053 -0.0642 -0.14 0.188 0.177 0.42 -0.178 -0.17430340333092 -0.341965230184504 -0.04 -0.0716 1398603 ChemDiv3_007232 Nc1nonc1N2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I17 compound treatment 0.313 0.302 0.68 0.231 0.22 0.52 0.663 0.66669659666908 1.30798969375445 1.4473 0.9261 3118745 ChemDiv3_007233 COc1ccc(OC)c(NC(=O)c2ccc(CSc3ncnc4[nH]cnc34)cc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I18 compound treatment -1.042 -1.05 -2.37 0.091 0.0804 0.19 -0.002 0.00169659666908038 0.00332854700129322 -1.2594 -0.5289 3026838 ChemDiv3_007234 CC1CC(=O)c2cnc(nc2C1)N3CCc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I19 compound treatment 0.368 0.357 0.8 0.385 0.374 0.88 0.487 0.49069659666908 0.962695916568651 1.5287 0.9973 3118881 ChemDiv3_007235 COC(=O)c1ccc(CSc2nc(cc(n2)C(F)(F)F)c3cccs3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I20 compound treatment 0.533 0.522 1.18 0.273 0.262 0.62 0.6 0.60369659666908 1.18439021669362 1.7193 0.9661 3026840 ChemDiv3_007236 NC1=C(C#N)C(N=C2SCCN21)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I21 compound treatment 0.615 0.604 1.36 0.091 0.0804 0.19 -0.037 -0.0333034033309196 -0.0653378291436097 0.8573 0.6232 3118882 ChemDiv3_007237 CCc1cc(C(N2CCN(CCO)CC2)c3ccc(Cl)cc3)c(NC(=O)c4ccccc4)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I22 compound treatment 0.438 0.427 0.96 0.333 0.322 0.76 0.907 0.91069659666908 1.78669243030749 2.0249 0.9347 3026842 ChemDiv3_007238 CCCCN1C(=NC(C2=C1CC(C)(C)CC2=O)(C(F)(F)F)C(F)(F)F)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I23 mock treatment -0.067 -0.0782 -0.18 -0.167 -0.178 -0.42 -0.036 -0.0323034033309196 -0.0633759326823267 -0.3795 -0.829 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 I24 mock treatment 0.133 0.122 0.27 0.0 -0.0106 -0.02 0.126 0.12969659666908 0.254451294045509 0.2911 0.7758 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J01 compound treatment -0.937 -0.948 -2.14 -0.733 -0.744 -1.75 -1.005 -1.00130340333092 -1.96445360366549 -3.378 -0.9967 3026843 ChemDiv3_007239 Oc1ccc(CNc2cccc(c2)C(F)(F)F)c3cccnc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J02 compound treatment 0.5 0.489 1.1 -0.4 -0.411 -0.97 -1.49 -1.48630340333092 -2.91597338738772 -1.6051 -0.4918 3118883 ChemDiv3_007240 Oc1ccc(Cl)cc1/C=N/c2ccc3nc(SCC=C)sc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J03 compound treatment -0.5 -0.511 -1.15 -0.643 -0.654 -1.54 -1.306 -1.30230340333092 -2.55498443851166 -3.028 -0.9472 1273454 ChemDiv3_007241 COc1ccc(cc1)C(N2CCOCC2)c3ccc4cccnc4c3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J04 compound treatment 0.286 0.275 0.62 0.615 0.604 1.42 0.598 0.60169659666908 1.18046642377106 1.8601 0.9543 3026846 ChemDiv3_007242 O=C1CCCC(=O)C1=CNc2cccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J05 compound treatment -0.032 -0.0432 -0.1 0.16 0.149 0.35 0.135 0.13869659666908 0.272108362197056 0.3039 0.6677 3118884 ChemDiv3_007243 Cc1cccc(C)c1OCc2nnc(CCc3ccccc3)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J06 compound treatment 0.667 0.656 1.48 0.098 0.0874 0.21 0.057 0.0606965966690804 0.119080438216987 1.041 0.6953 1651075 ChemDiv3_007244 O=C1N(N=C2CCCCCC2)C(Nc3ccccc13)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J07 compound treatment -0.3 -0.311 -0.7 -0.222 -0.233 -0.55 -0.213 -0.20930340333092 -0.410631606329407 -0.9579 -0.9777 3118885 ChemDiv3_007245 FC(F)(F)c1c(C#N)c(SCc2ccccc2Cl)nc3-c4ccoc4CCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J08 compound treatment 0.583 0.572 1.29 0.2 0.189 0.45 0.5 0.50369659666908 0.988200570565329 1.572 0.9334 1275637 ChemDiv3_007246 Fc1ccccc1C(=O)NCC(=O)NCc2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J09 compound treatment 0.889 0.878 1.98 0.706 0.695 1.64 1.227 1.23069659666908 2.17816750696892 3.3445 0.9933 3026850 ChemDiv3_007247 CC12CNC3(CO)CC2CCC13C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J10 compound treatment 0.813 0.802 1.81 0.875 0.864 2.03 0.579 0.58269659666908 1.14319039100668 2.8776 0.9751 3118886 ChemDiv3_007248 O=C(CSc1nnc(c2cccnc2)n1c3ccccc3)NCc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J11 compound treatment 0.182 0.171 0.39 0.111 0.1 0.24 0.084 0.0876965966690804 0.172051642671626 0.458 0.9475 3026852 ChemDiv3_007249 CCOC(=O)c1ccc2nc(nc(N3CCCCC3)c2c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J12 compound treatment 0.533 0.522 1.18 0.5 0.489 1.15 0.929 0.93269659666908 1.82985415245571 2.4003 0.9753 1632505 ChemDiv3_007250 COc1ccc(NC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J13 compound treatment 0.059 0.0478 0.11 0.0 -0.0106 -0.02 -0.577 -0.57330340333092 -1.1247619182364 -0.6015 -0.5322 3118887 ChemDiv3_007251 Cc1cc2OC(=C(C#N)C(c3cccs3)c2c(=O)n1CC4CCCO4)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J14 compound treatment 0.0 -0.0112 -0.03 0.667 0.656 1.54 0.686 0.68969659666908 1.35311331236396 1.6582 0.8076 1147245 ChemDiv3_007252 COc1ccc(OC)c(c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)N4CCC(CC4)C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J15 compound treatment 0.5 0.489 1.1 0.4 0.389 0.92 1.0 1.00369659666908 1.9691488012068 2.3019 0.9452 3026904 ChemDiv3_007253 Oc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J16 compound treatment 0.333 0.322 0.73 0.308 0.297 0.7 0.641 0.64469659666908 1.26482797160622 1.553 0.9603 3118888 ChemDiv3_007254 Fc1ccc(cc1)N2CCN(CC2)C(=O)CCNC(=O)Cn3cnc4sc5CCCCc5c4c3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J17 compound treatment 0.615 0.604 1.36 -0.167 -0.178 -0.42 0.088 0.0916965966690804 0.179899228516758 0.6485 0.4519 3026906 ChemDiv3_007255 COC(=O)c1ccc(OP2(=O)COc3ccccc3OC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J18 compound treatment 0.353 0.342 0.77 0.286 0.275 0.65 0.144 0.14769659666908 0.289765430348602 0.9862 0.9414 3026908 ChemDiv3_007256 CCOC(=O)c1cnc2cc(ccc2c1N3CCCCCC3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J19 compound treatment 0.357 0.346 0.78 0.167 0.156 0.37 -0.065 -0.0613034033309196 -0.120270930059532 0.5931 0.6814 3118889 ChemDiv3_007257 Oc1cccc(NC=C2C(=O)NC(=S)NC2=O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J20 compound treatment 0.308 0.297 0.67 0.2 0.189 0.45 0.249 0.25269659666908 0.495764558783311 0.9298 0.9845 1384020 ChemDiv3_007258 O=C(N(C1CCCCC1)c2ccccc2)c3cnc4SCCn4c3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J21 compound treatment 0.462 0.451 1.02 0.8 0.789 1.86 1.612 1.61569659666908 2.45580003267147 3.0767 0.9489 3026911 ChemDiv3_007259 CSc1nc(=O)c(Cc2ccccc2)n[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J22 compound treatment 0.438 0.427 0.96 0.333 0.322 0.76 1.151 1.15469659666908 2.11270617388635 2.2131 0.9062 1518725 ChemDiv3_007260 COc1ccc(cc1)C(=O)NCCn2cc(SC(C)c3ccccc3)c4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J23 mock treatment -0.1 -0.111 -0.25 0.0 -0.0106 -0.02 -0.041 -0.0373034033309196 -0.0731854149887414 -0.2013 -0.7676 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 J24 mock treatment -0.2 -0.211 -0.48 -0.062 -0.0726 -0.17 0.111 0.11469659666908 0.225022847126265 -0.2435 -0.4399 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K01 compound treatment 0.667 0.656 1.48 0.333 0.322 0.76 0.853 0.85669659666908 1.68075002139821 2.2618 0.957 1788828 ChemDiv3_007261 O=C(N1CCc2ccccc2C1)c3nc4ncccn4n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K02 compound treatment 0.429 0.418 0.94 0.231 0.22 0.52 0.146 0.14969659666908 0.293689223271168 1.0127 0.9086 3118890 ChemDiv3_007262 CC(=O)Oc1cc2c(C(=O)N3CCCC3)c(C)oc2c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K03 compound treatment 0.125 0.114 0.26 0.133 0.122 0.29 -0.213 -0.20930340333092 -0.410631606329407 0.0773 0.1372 3026914 ChemDiv3_007263 CCOC(=O)c1cnn2c(cc(C)nc12)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K04 compound treatment -0.222 -0.233 -0.53 -0.267 -0.278 -0.65 -0.442 -0.43830340333092 -0.8599058959632 -1.1769 -0.9801 3118891 ChemDiv3_007264 Nc1ccc2[nH]c(CCC(=O)O)nc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K05 compound treatment 0.136 0.125 0.28 0.3 0.289 0.68 -0.064 -0.0603034033309196 -0.118309033598249 0.4872 0.653 1026774 ChemDiv3_007265 COc1ccc(cc1)[n+]2cc(O)on2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K06 compound treatment 0.143 0.132 0.3 0.308 0.297 0.7 0.079 0.0826965966690804 0.162242160365211 0.6692 0.8609 3118892 ChemDiv3_007266 Cc1cc2C(=O)C(=C(C(=O)c2cc1C)c3ccccc3)NCc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K07 compound treatment 0.143 0.132 0.3 0.154 0.143 0.34 0.33 0.33369659666908 0.654678172147229 0.7443 0.9372 3026917 ChemDiv3_007267 CCc1cccc2c(c[nH]c12)C(C(=O)c3ccccc3)c4c[nH]c5c(CC)cccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K08 compound treatment 0.8 0.789 1.78 0.556 0.545 1.28 1.232 1.23569659666908 2.18233078508418 3.0273 0.9786 3118893 ChemDiv3_007268 OCC1CCCN1CC2CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K09 compound treatment -0.571 -0.582 -1.31 -0.625 -0.636 -1.5 -0.034 -0.0303034033309196 -0.0594521397597608 -1.6552 -0.8317 3118894 ChemDiv3_007269 CC(C)CNC(=O)C1Sc2nnc(c3ccccc3)n2NC1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K10 compound treatment 0.0 -0.0112 -0.03 0.214 0.203 0.48 -0.239 -0.23530340333092 -0.461640914322763 -0.0048 -0.0072 3026967 ChemDiv3_007270 Cn1c(=O)n(C)c2nc(ncc2c1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K11 compound treatment -1.529 -1.54 -3.47 0.75 0.739 1.74 0.828 0.83169659666908 1.63170260986613 -0.058 -0.0138 1131768 ChemDiv3_007271 CC(=O)Nc1ccc(Nc2c3-c4ccccc4C(=O)c5cccc([nH]c2=O)c53)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K12 compound treatment 0.45 0.439 0.99 0.778 0.767 1.81 0.321 0.32469659666908 0.637021103995683 1.9812 0.9194 3026969 ChemDiv3_007272 CCOC(=O)C1=C(CSc2ccc(Cl)cc2)NC(=O)NC1c3cc(C)ccc3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K13 compound treatment -0.35 -0.361 -0.81 0.714 0.703 1.65 0.304 0.30769659666908 0.603668864153873 0.8339 0.4297 3118895 ChemDiv3_007273 O=C1/C(=C/Nc2ccccc2c3nc4ccccc4c(=O)o3)/Sc5ccccc15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K14 compound treatment -0.091 -0.102 -0.23 0.6 0.589 1.39 2.368 2.37169659666908 2.83053095211872 2.3018 0.7283 3026972 ChemDiv3_007274 O=C(CSc1nc2ccccc2nc1N3CCCC3)Nc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K15 compound treatment 0.357 0.346 0.78 0.5 0.489 1.15 -0.585 -0.58130340333092 -1.14045708992666 0.4563 0.2538 3118896 ChemDiv3_007275 NS(=O)(=O)c1ccc(CCNC(=O)CCC2COc3ccccc3O2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K16 compound treatment 0.182 0.171 0.39 0.1 0.0894 0.21 1.983 1.98669659666908 2.66105585018471 1.8801 0.6971 3118897 ChemDiv3_007276 CCN(CC)CCn1c(=N)n(Cc2ccc(cc2)C(C)(C)C)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K17 compound treatment -0.208 -0.219 -0.49 -0.286 -0.297 -0.7 -1.145 -1.14130340333092 -2.23911910824511 -1.9808 -0.8264 1582818 ChemDiv3_007277 CCC(=O)Nc1nonc1c2nc3ccccc3n2CC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K18 compound treatment 0.308 0.297 0.67 0.357 0.346 0.81 0.222 0.22569659666908 0.442793354328672 1.1124 0.9727 3118898 ChemDiv3_007278 Cc1ccc(cc1)S(=O)(=O)NC2=NCN(CCN3CCOCC3)CN2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K19 compound treatment 0.1 0.0888 0.2 -0.111 -0.122 -0.29 -0.058 -0.0543034033309196 -0.106537654830551 -0.111 -0.3042 3026975 ChemDiv3_007279 Cc1ccc(o1)C(O)C(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K20 compound treatment 0.143 0.132 0.3 0.455 0.444 1.05 0.563 0.56669659666908 1.11180004762615 1.4171 0.9114 3118899 ChemDiv3_007280 Cc1ccc(cc1)C2=NC(N=C3SCCN32)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K21 compound treatment 1.0 0.989 2.23 -1.125 -1.14 -2.67 -0.246 -0.24230340333092 -0.475374189551744 -0.53 -0.1509 3026978 ChemDiv3_007281 CCOC(=O)C1CCN(CC1)C(c2c(NC(=O)C)sc3CCCCc23)c4cccc(Cl)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K22 compound treatment -0.5 -0.511 -1.15 -0.056 -0.0666 -0.16 -0.393 -0.38930340333092 -0.763772969360336 -1.1966 -0.8601 3118900 ChemDiv3_007282 CCCCN1C(=O)NC(C2=C1CC(C)(C)CC2=O)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K23 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.106 -0.10230340333092 -0.200708684972132 -0.1448 -0.7104 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 K24 mock treatment 0.133 0.122 0.27 0.071 0.0604 0.14 0.061 0.0646965966690804 0.126928024062118 0.3139 0.9391 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L01 compound treatment -0.5 -0.511 -1.15 -0.875 -0.886 -2.08 -1.066 -1.06230340333092 -2.08412928780375 -3.0713 -0.9707 1446827 ChemDiv3_007283 COc1ccc(cc1)C(N2CCOCC2)c3c(C)[nH]c4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L02 compound treatment 0.786 0.775 1.75 0.056 0.0454 0.11 0.157 0.16069659666908 0.315270084345281 1.252 0.7042 3026980 ChemDiv3_007284 COc1ccc(/C=N/N2C(=O)c3ccc4CCc5ccc(C2=O)c3c45)cc1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L03 compound treatment -0.353 -0.364 -0.82 -0.15 -0.161 -0.38 -0.267 -0.26330340333092 -0.516574015238686 -0.9903 -0.9514 3119027 ChemDiv3_007285 CC(=O)Nc1cccc(c1)C2=Nc3ccccc3SC(C2)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L04 compound treatment -2.056 -2.07 -4.66 -1.545 -1.56 -3.66 -3.266 -3.26230340333092 -6.40030150262622 -8.4982 -0.9744 1408100 ChemDiv3_007286 Clc1ccc(cc1)C(=O)c2ccc(cc2)S(=O)(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L05 compound treatment 0.417 0.406 0.91 0.708 0.697 1.64 0.481 0.48469659666908 0.950924537800953 2.0244 0.9615 3027023 ChemDiv3_007287 COC(=O)CC1N(CCNC1=O)C(=O)OC(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L06 compound treatment -1.312 -1.32 -2.98 -0.882 -0.893 -2.1 -1.601 -1.59730340333092 -3.13374389459013 -4.7435 -0.9864 3119028 ChemDiv3_007288 COc1ccc(cc1)/C(=N/N2C(Nc3ccccc3C2=O)c4ccccc4O)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L07 compound treatment -1.111 -1.12 -2.53 -1.875 -1.89 -4.44 -1.599 -1.59530340333092 -3.12982010166756 -5.8284 -0.9732 3119029 ChemDiv3_007289 COC(=O)c1ccccc1NC(=O)c2ccc(cc2)n3nc(c4CCc5occc5-c43)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L08 compound treatment 0.313 0.302 0.68 0.267 0.256 0.6 -0.735 -0.73130340333092 -1.4347415591191 -0.0873 -0.0514 3027025 ChemDiv3_007290 Cc1cc2nc3s/c(=C/4\C(=O)N(CC(=O)O)c5ccccc45)/c(=O)n3c2cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L09 compound treatment -2.8 -2.81 -6.34 -1.6 -1.61 -3.79 -1.69 -1.68630340333092 -3.30835267964431 -7.756 -0.9587 3119030 ChemDiv3_007291 Cc1ccc(NC(=O)c2ccc(cc2)n3nc(c4CCc5occc5-c43)C(F)(F)F)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L10 compound treatment -1.0 -1.01 -2.28 0.643 0.632 1.49 0.818 0.82169659666908 1.6120836452533 0.4738 0.1498 3027027 ChemDiv3_007292 COC(=O)Nc1ccc(cc1)C(=O)NCC2CCCO2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L11 compound treatment 0.357 0.346 0.78 0.571 0.56 1.32 0.927 0.93069659666908 1.82593035953314 2.2654 0.9506 3119031 ChemDiv3_007293 CCOC(=O)c1ccc2nc(nc(NCc3ccc(Cl)cc3)c2c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L12 compound treatment 0.533 0.522 1.18 0.429 0.418 0.98 0.193 0.19669659666908 0.385898356951466 1.4702 0.9296 1631642 ChemDiv3_007294 CCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L13 compound treatment -1.238 -1.25 -2.82 -1.25 -1.26 -2.97 -1.102 -1.09830340333092 -2.15475756040994 -4.5818 -0.9913 3119032 ChemDiv3_007295 Cc1cc(O)cc(=O)n1Cc2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L14 compound treatment 0.333 0.322 0.73 1.077 1.07 2.42 1.023 1.02669659666908 1.99228760257917 2.9659 0.922 1665168 ChemDiv3_007296 COc1ccc(c(OC)c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)NC4CCCC(C)C4C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L15 compound treatment 0.667 0.656 1.48 0.2 0.189 0.45 1.748 1.75169659666908 2.53684724827063 2.5754 0.8672 3027031 ChemDiv3_007297 C1CCN(CC1)c2ncnc3c4ccccc4oc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L16 compound treatment -0.6 -0.611 -1.38 -0.077 -0.0876 -0.21 -1.675 -1.67130340333092 -3.27892423272506 -2.8074 -0.788 1122672 ChemDiv3_007298 COc1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)N(C)C4=C2C(=O)CC(C)(C)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L17 compound treatment 0.875 0.864 1.95 0.647 0.636 1.5 1.164 1.16769659666908 2.12420228098286 3.215 0.99 3027033 ChemDiv3_007299 Clc1ccc2nc(NP3(=O)COc4ccccc4O3)sc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L18 compound treatment -1.187 -1.2 -2.7 -0.588 -0.599 -1.41 -1.051 -1.04730340333092 -2.05470084088451 -3.5585 -0.9686 3119033 ChemDiv3_007300 CCOC(=O)c1cnc2cc(ccc2c1N3CC(C)CC(C)C3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L19 compound treatment -0.437 -0.448 -1.01 -0.071 -0.0816 -0.19 0.162 0.16569659666908 0.325079566651695 -0.5064 -0.4695 3027035 ChemDiv3_007301 CCC1(CC)C(=O)N(CC(=O)OC)C(=O)N(C)C1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L20 compound treatment 0.632 0.621 1.4 0.471 0.46 1.08 0.601 0.60469659666908 1.18635211315491 2.1182 0.9943 1630796 ChemDiv3_007302 COc1cccc2sc(NC(=O)c3ccc(cc3)S(=O)(=O)N(C)C)nc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L21 compound treatment -0.067 -0.0782 -0.18 0.211 0.2 0.47 0.373 0.37669659666908 0.739039719982395 0.5972 0.6678 3119034 ChemDiv3_007303 COC(=O)c1ccc(/C=N/c2ccc3oc(nc3c2)c4ccc(C)cc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L22 compound treatment 1.222 1.21 2.47 1.467 1.46 2.8 1.427 1.43069659666908 2.33241086032985 4.3895 0.997 1710843 ChemDiv3_007304 COc1ccc(cc1)C(=O)NCCn2cc(SCC(=O)Nc3ccccc3)c4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L23 mock treatment 0.13 0.119 0.27 0.053 0.0424 0.1 0.23 0.23369659666908 0.458488526018935 0.477 0.8828 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 L24 mock treatment 0.429 0.418 0.94 0.105 0.0944 0.22 0.287 0.29069659666908 0.570316624312063 1.0013 0.8914 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M01 compound treatment 0.5 0.489 1.1 0.5 0.489 1.15 -0.402 -0.39830340333092 -0.781430037511882 0.8497 0.4787 1183622 ChemDiv3_007305 O=C(NCc1ccccc1)c2nc3ncccn3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M02 compound treatment 0.4 0.389 0.88 0.5 0.489 1.15 0.214 0.21769659666908 0.427098182638408 1.4173 0.9394 3119035 ChemDiv3_007306 COc1ccc(CNC(=O)c2c(C)oc3c2cc(OC(=O)C)c4ccccc34)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M03 compound treatment 0.846 0.835 1.88 0.75 0.739 1.74 1.667 1.67069659666908 2.48947722605031 3.528 0.9875 3027121 ChemDiv3_007307 COc1cccc(c1)C2CC(n3ncc(C(=O)O)c3N2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M04 compound treatment 0.438 0.427 0.96 0.286 0.275 0.65 1.027 1.03069659666908 1.99626228805662 2.0821 0.9018 3119036 ChemDiv3_007308 Cc1ccc2[nH]c(CCCC(=O)O)nc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M05 compound treatment 0.0 -0.0112 -0.03 0.333 0.322 0.76 -0.103 -0.0993034033309196 -0.194822995588284 0.3109 0.3968 3027123 ChemDiv3_007309 CCSC1=C(C#N)C(=O)NC(S1)C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M06 compound treatment -0.08 -0.0912 -0.21 0.727 0.716 1.69 0.407 0.41069659666908 0.805744199666015 1.3196 0.7022 3119037 ChemDiv3_007310 O=C(Nc1ccccc1)C2CC(=O)n3ncnc3N2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M07 compound treatment 0.263 0.252 0.57 -0.167 -0.178 -0.42 -0.13 -0.12630340333092 -0.247794200042923 -0.0565 -0.0757 1057220 ChemDiv3_007311 OC(COc1ccccc1)Cn2ccccc2=N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M08 compound treatment 0.8 0.789 1.78 0.462 0.451 1.06 0.39 0.39369659666908 0.772391959824206 2.0856 0.9436 3027125 ChemDiv3_007312 CC(=O)Nc1cccc(c1)c2nn3c(C)nnc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M09 compound treatment 0.824 0.813 1.83 0.364 0.353 0.83 0.525 0.52869659666908 1.0372479820974 2.1367 0.9439 3119038 ChemDiv3_007313 Fc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)NCc4ccccc4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M10 compound treatment 0.421 0.41 0.92 0.286 0.275 0.65 0.396 0.39969659666908 0.784163338591903 1.3601 0.9899 3027127 ChemDiv3_007314 COC(=O)c1c(C)ncc2COC(C)OCc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M11 compound treatment -0.133 -0.144 -0.32 -0.083 -0.0936 -0.22 -0.241 -0.23730340333092 -0.465564707245329 -0.5835 -0.9582 3119039 ChemDiv3_007315 Oc1c(Sc2cccc3cccnc23)cc(NS(=O)(=O)c4ccc(Cl)cc4)c5ccccc15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M12 compound treatment 0.8 0.789 1.78 0.417 0.406 0.96 0.652 0.65569659666908 1.28640883268034 2.3213 0.9697 3027129 ChemDiv3_007316 O=C(CSc1ccccn1)N2CCN(C2)S(=O)(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M13 compound treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 -0.2 -0.19630340333092 -0.385126952332729 -0.3515 -0.8097 3119040 ChemDiv3_007317 CN(C)CCNC(=O)c1cc2ccccc2oc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M14 compound treatment 0.063 0.0518 0.12 0.5 0.489 1.15 0.585 0.58869659666908 1.15496176977438 1.399 0.8557 3119041 ChemDiv3_007318 CC1CN(CC(C)O1)c2nc3ccccc3nc2SCC(=O)NCCc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M15 compound treatment 0.538 0.527 1.19 0.727 0.716 1.69 0.625 0.62869659666908 1.2334376282257 2.3708 0.9868 3027131 ChemDiv3_007319 COCCn1c(nc(=S)c2COC(C)(C)Cc21)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M16 compound treatment 0.417 0.406 0.91 0.15 0.139 0.33 0.785 0.78869659666908 1.54734106203097 1.6108 0.8816 3027133 ChemDiv3_007320 Cn1c(=N)n(CCCOc2ccc(F)cc2)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M17 compound treatment 0.143 0.132 0.3 0.267 0.256 0.6 -0.253 -0.24930340333092 -0.489107464780725 0.2374 0.2856 3119042 ChemDiv3_007321 Cc1ccn2cc(cc2c1)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M18 compound treatment 0.133 0.122 0.27 0.0 -0.0106 -0.02 0.039 0.0426965966690804 0.0837663019138937 0.1925 0.6681 3119043 ChemDiv3_007322 Cc1ccc2C(=O)NC(Nc2c1)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M19 compound treatment 0.375 0.364 0.82 0.231 0.22 0.52 0.77 0.77369659666908 1.51791261511172 1.6492 0.9155 3027207 ChemDiv3_007323 CCOC(=O)c1ccc(Nc2nnc3n(CC=C)c(=O)c4c(C)c(C)sc4n23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M20 compound treatment 0.438 0.427 0.96 0.615 0.604 1.42 0.729 0.73269659666908 1.43747486019912 2.2063 0.9853 3119044 ChemDiv3_007324 CC1=C(C#N)C(N=C(N1)c2ccncc2)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M21 compound treatment 0.063 0.0518 0.12 0.167 0.156 0.37 0.077 0.0806965966690804 0.158318367442645 0.3713 0.8898 3027209 ChemDiv3_007325 CC1CCN(CC1)C(=O)c2c(C)oc3C(=O)c4ccccc4C(=O)c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M22 compound treatment 0.533 0.522 1.18 0.692 0.681 1.6 0.713 0.71669659666908 1.40608451681859 2.4164 0.9923 3119045 ChemDiv3_007326 CC1=C(C#N)C(N=C(Cc2ccccc2)N1)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M23 mock treatment -0.062 -0.0732 -0.16 -0.083 -0.0936 -0.22 -0.289 -0.28530340333092 -0.55973573738691 -0.5455 -0.8746 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 M24 mock treatment 0.13 0.119 0.27 -0.083 -0.0936 -0.22 -0.086 -0.0823034033309196 -0.161470755746474 -0.0657 -0.1718 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N01 compound treatment 0.5 0.489 1.1 0.333 0.322 0.76 0.476 0.47969659666908 0.941115055494538 1.6174 0.9889 1651520 ChemDiv3_007327 COc1ccc(cc1)C(OC(=O)c2ccccc2)c3nccc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N02 compound treatment 0.133 0.122 0.27 -0.067 -0.0776 -0.18 0.321 0.32469659666908 0.637021103995683 0.421 0.5869 1505116 ChemDiv3_007328 Cc1ccc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N03 compound treatment 0.25 0.239 0.54 0.182 0.171 0.4 0.48 0.48369659666908 0.94896264133967 1.0915 0.9384 3119046 ChemDiv3_007329 CC(=O)N1CN(Cc2c3CCCCc3sc12)C4CCS(=O)(=O)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N04 compound treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 0.127 0.13069659666908 0.256413190506792 0.0064 0.0189 1135097 ChemDiv3_007330 CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Oc2ccc(C)c(C)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N05 compound treatment -0.167 -0.178 -0.4 0.133 0.122 0.29 -0.02 -0.0163034033309196 -0.0319855893017997 -0.0841 -0.1698 3119047 ChemDiv3_007331 Oc1ccc(NC(=O)CN2CC(=O)Oc3ccccc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N06 compound treatment 0.4 0.389 0.88 0.5 0.489 1.15 0.507 0.51069659666908 1.00193384579431 1.7492 0.9939 3027214 ChemDiv3_007332 CCOC(=O)C1=C(NC(=S)NC1CC)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N07 compound treatment -0.625 -0.636 -1.43 -0.846 -0.857 -2.02 -2.117 -2.11330340333092 -4.14608246861212 -4.3851 -0.9083 3119048 ChemDiv3_007333 CC(C)(C)NC(=O)c1ccc(cc1)n2nc(c3CCc4occc4-c32)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N08 compound treatment 0.154 0.143 0.32 0.091 0.0804 0.19 -0.199 -0.19530340333092 -0.383165055871446 0.0739 0.1381 3119179 ChemDiv3_007334 CCc1nnc(NC(=O)CSc2nc(cc(c2C#N)C(F)(F)F)c3ccccc3)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N09 compound treatment 0.357 0.346 0.78 -0.364 -0.375 -0.88 -0.42 -0.41630340333092 -0.816744173814975 -0.5303 -0.3702 3027218 ChemDiv3_007335 OC(=O)c1nn(c-2c1CCc3occc32)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N10 compound treatment 0.067 0.0558 0.13 -0.077 -0.0876 -0.21 0.441 0.44469659666908 0.872448679349635 0.4574 0.5053 3119180 ChemDiv3_007336 COc1ccc(NC(=C2C(=O)CC(C)(C)CC2=O)CCCN3C(=O)c4ccccc4C3=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N11 compound treatment 0.4 0.389 0.88 0.333 0.322 0.76 0.463 0.46669659666908 0.91561040149786 1.4725 0.9969 3027294 ChemDiv3_007337 CCOC(=O)c1ccc2nc(nc(NCCc3ccc(OC)cc3)c2c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N12 compound treatment 0.143 0.132 0.3 0.286 0.275 0.65 0.519 0.52269659666908 1.0254766033297 1.1377 0.911 1740813 ChemDiv3_007338 COc1ccc(cc1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)N4CCN(CC4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N13 compound treatment 0.077 0.0658 0.15 0.167 0.156 0.37 0.152 0.15569659666908 0.305460602038866 0.4745 0.9476 3027297 ChemDiv3_007339 COc1ccc(Cn2c(C)cc(O)cc2=O)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N14 compound treatment -0.6 -0.611 -1.38 -0.571 -0.582 -1.37 -2.186 -2.18230340333092 -4.28145332444065 -4.0572 -0.863 1296230 ChemDiv3_007340 Cc1ccc(NC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N15 compound treatment -0.167 -0.178 -0.4 -0.545 -0.556 -1.31 0.179 0.18269659666908 0.358431806493505 -0.7795 -0.5515 3027299 ChemDiv3_007341 OCn1c2CCCCc2c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N16 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 0.13 0.13369659666908 0.262298879890641 0.3768 0.988 3119181 ChemDiv3_007342 Cc1ccc(cc1C)N2C3=C(C(C4=C2CC(C)(C)CC4=O)c5cccs5)C(=O)CC(C)(C)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N17 compound treatment 0.0 -0.0112 -0.03 -0.077 -0.0876 -0.21 0.203 0.20669659666908 0.405517321564296 0.1006 0.2209 3027303 ChemDiv3_007343 Brc1ccc(cc1)C(=O)C(C(=O)N2CCCCC2)n3ccccc3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N18 compound treatment 0.0 -0.0112 -0.03 0.364 0.353 0.83 0.136 0.13969659666908 0.274070258658339 0.6237 0.7122 3119182 ChemDiv3_007344 CCOC(=O)c1cnc2c(OC)cccc2c1NC3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N19 compound treatment 0.4 0.389 0.88 0.417 0.406 0.96 -0.019 -0.0153034033309196 -0.0300236928405167 1.0407 0.8021 3027305 ChemDiv3_007345 CCOc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N20 compound treatment -0.462 -0.473 -1.07 0.4 0.389 0.92 0.222 0.22569659666908 0.442793354328672 0.1688 0.1145 1741518 ChemDiv3_007346 COc1cccc2sc(NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC(C)C4)nc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N21 compound treatment 0.385 0.374 0.84 0.25 0.239 0.56 0.423 0.42669659666908 0.837134543046542 1.295 0.9851 3027307 ChemDiv3_007347 COc1cc(/C=N/c2ccc(C)cc2)ccc1OC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N22 compound treatment 0.714 0.703 1.58 0.25 0.239 0.56 1.076 1.07969659666908 2.04380536554151 2.4198 0.9143 1286138 ChemDiv3_007348 COc1ccc(cc1)C(=O)NCCn2cc(SCC(=O)N3CCCCC3)c4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N23 mock treatment -0.182 -0.193 -0.44 -0.2 -0.211 -0.5 0.014 0.0176965966690804 0.0347188903818202 -0.5174 -0.7833 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 N24 mock treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 -0.045 -0.0413034033309196 -0.0810330008338732 -0.1681 -0.8252 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O01 compound treatment 0.067 0.0558 0.13 1.417 1.41 2.76 1.384 1.38769659666908 2.30124468584054 2.9949 0.8329 1788832 ChemDiv3_007349 O=C(N(Cc1ccccc1)Cc2ccccc2)c3nc4ncccn4n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O02 compound treatment 0.846 0.835 1.88 1.182 1.17 2.54 0.687 0.69069659666908 1.35507520882524 3.3324 0.9699 3119183 ChemDiv3_007350 COc1ccc(cc1)N(C(=O)c2ccccc2)S(=O)(=O)c3cccc4cccnc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O03 compound treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 -0.857 -0.85330340333092 -1.67409292739562 -1.1082 -0.6562 3027446 ChemDiv3_007351 COc1ccc2nc3C(=O)c4ccccc4C(=O)c3nc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O04 compound treatment -0.545 -0.556 -1.25 -0.5 -0.511 -1.2 -0.444 -0.44030340333092 -0.863829688885766 -1.916 -0.988 3119184 ChemDiv3_007352 OC(=O)c1ccc2[nH]c(CCc3nc4cc(ccc4[nH]3)C(=O)O)nc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O05 compound treatment 0.222 0.211 0.48 0.061 0.0504 0.12 0.312 0.31569659666908 0.619364035844136 0.7004 0.887 3027447 ChemDiv3_007353 CCSC1=C(C#N)C(=O)NCS1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O06 compound treatment 0.071 0.0598 0.13 0.308 0.297 0.7 -0.043 -0.0393034033309196 -0.0771092079113073 0.4373 0.6101 3119185 ChemDiv3_007354 Clc1ccccc1C2N=C(Nc3nc4ccccc4s3)NC5=C2C(=O)CCC5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O07 compound treatment 0.091 0.0798 0.18 0.4 0.389 0.92 0.502 0.50569659666908 0.992124363487895 1.2056 0.885 3027478 ChemDiv3_007355 COc1ccc(cc1)C2=Cc3ccccc3C(C)(C)O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O08 compound treatment 0.071 0.0598 0.13 0.2 0.189 0.45 0.024 0.0276965966690804 0.0543378549946496 0.3665 0.7819 3119186 ChemDiv3_007356 CC1(C)CC(=O)C2=C(C1)NCN(Cc3ccc4OCOc4c3)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O09 compound treatment 0.2 0.189 0.43 0.688 0.677 1.59 0.444 0.44769659666908 0.878334368733484 1.6729 0.8952 3119187 ChemDiv3_007357 Fc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)Nc4ccccc4C(F)(F)F)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O10 compound treatment 0.167 0.156 0.35 0.5 0.489 1.15 -0.137 -0.13330340333092 -0.261527475271904 0.7165 0.5817 3027482 ChemDiv3_007358 CCCC[N+]1(C)C2CCC1CC(O)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O11 compound treatment 0.417 0.406 0.91 0.5 0.489 1.15 1.45 1.45369659666908 2.34867168298441 2.5489 0.9198 3027483 ChemDiv3_007359 OCCNS(=O)(=O)c1cccc2cccnc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O12 compound treatment 0.28 0.269 0.61 1.071 1.06 2.41 1.283 1.28669659666908 2.2238416251024 3.0266 0.9071 3119188 ChemDiv3_007360 Cc1ccc2oc(c(CN3CCOCC3)c(=O)c2c1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O13 compound treatment 0.8 0.789 1.78 2.083 2.07 3.23 1.564 1.56769659666908 2.42534080996276 4.2892 0.9726 3027487 ChemDiv3_007361 CCCN1CC2CCCC3(C1)C(=O)NC4(CCCCC4)N=C23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O14 compound treatment 0.267 0.256 0.58 0.538 0.527 1.24 0.282 0.28569659666908 0.560507142005648 1.3729 0.9285 3119189 ChemDiv3_007362 CC1CN(CC(C)O1)c2nc3ccccc3nc2SCC(=O)Nc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O15 compound treatment 0.083 0.0718 0.16 0.364 0.353 0.83 0.081 0.0846965966690804 0.166165953287777 0.6694 0.7755 3119190 ChemDiv3_007363 Sc1ncnc2c1sc3nc(N4CCOCC4)c5CCCCc5c32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O16 compound treatment 0.083 0.0718 0.16 -0.091 -0.102 -0.24 0.208 0.21169659666908 0.41532680387071 0.1953 0.3861 3027489 ChemDiv3_007364 CCn1c(=N)n(CCCOc2ccc(Br)cc2)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O17 compound treatment 0.115 0.104 0.23 0.455 0.444 1.05 0.38 0.38369659666908 0.752772995211376 1.1733 0.8961 3119191 ChemDiv3_007365 COc1cccc(CN2c3cccc4cccc(c34)S2(=O)=O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O18 compound treatment 0.0 -0.0112 -0.03 -0.143 -0.154 -0.36 0.015 0.0186965966690804 0.0366807868431032 -0.202 -0.5548 3027491 ChemDiv3_007366 CN(C)C1=NC(N=C(C)O1)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O19 compound treatment 0.167 0.156 0.35 0.545 0.534 1.26 0.166 0.16969659666908 0.332927152496827 1.1209 0.832 3119192 ChemDiv3_007367 CN(CCO)C(=O)c1ccc-2c(c1)C(=O)c3ccccc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O20 compound treatment -0.533 -0.544 -1.23 -0.692 -0.703 -1.65 -0.99 -0.98630340333092 -1.93502515674625 -2.7796 -0.9839 3027493 ChemDiv3_007368 FC(F)(F)C1(C2CC(C=C2)N1C(=O)c3ccncc3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O21 compound treatment 0.053 0.0418 0.09 -0.333 -0.344 -0.81 0.194 0.19769659666908 0.387860253412749 -0.1883 -0.2089 3119193 ChemDiv3_007369 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)N4CCc5ccccc5C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O22 compound treatment -0.412 -0.423 -0.95 -0.1 -0.111 -0.26 -0.582 -0.57830340333092 -1.13457140054281 -1.3559 -0.901 1582951 ChemDiv3_007370 CCN1CCN(CC1)C(c2cccnc2)c3ccc4cccnc4c3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O23 mock treatment -0.381 -0.392 -0.88 0.0 -0.0106 -0.02 -0.688 -0.68430340333092 -1.3425324254388 -1.2998 -0.8086 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 O24 mock treatment 0.261 0.25 0.56 -0.154 -0.165 -0.39 0.08 0.0836965966690804 0.164204056826494 0.1964 0.2794 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P01 compound treatment -0.04 -0.0512 -0.12 -0.138 -0.149 -0.35 0.007 0.0106965966690804 0.0209856151528397 -0.2563 -0.6952 1619302 ChemDiv3_007371 Cc1[nH]c2ccccc2c1C(Nc3cc(C)ccn3)c4ccc(Cl)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P02 compound treatment -1.059 -1.07 -2.41 -1.235 -1.25 -2.93 -3.377 -3.37330340333092 -6.61807200982863 -6.9054 -0.9051 3119194 ChemDiv3_007372 Cc1ccc2NC(C3CC=CC3c2c1)c4ccc(/N=C/c5ccccc5)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P03 compound treatment -0.187 -0.198 -0.45 3.083 3.07 3.66 2.497 2.50069659666908 2.87980217059066 3.5191 0.7519 3027529 ChemDiv3_007373 CC(=O)N1CN(CCCn2ccnc2)Cc3c4CCCCc4sc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P04 compound treatment -0.429 -0.44 -0.99 0.0 -0.0106 -0.02 -1.032 -1.02830340333092 -2.01742480812013 -1.752 -0.7792 3027531 ChemDiv3_007374 O=S(=O)(Nc1ccccc1)/C=C/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P05 compound treatment 0.421 0.41 0.92 0.278 0.267 0.63 0.326 0.32969659666908 0.646830586302097 1.27 0.9835 3119195 ChemDiv3_007375 Fc1ccc(cc1)N2CCN(CC2)C(=O)CN3CC(=O)Oc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P06 compound treatment 0.188 0.177 0.4 0.25 0.239 0.56 0.277 0.28069659666908 0.550697659699233 0.8732 0.9892 1922912 ChemDiv3_007376 OC(CC(=O)/C=C/c1ccccc1)(c2ccccc2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P07 compound treatment 0.0 -0.0112 -0.03 0.625 0.614 1.45 0.148 0.15169659666908 0.297613016193734 0.9918 0.672 3027533 ChemDiv3_007377 COC(=O)c1oc2CC(C)(C)c3nc4ccccc4nc3-c2c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P08 compound treatment -1.13 -1.14 -2.57 -1.227 -1.24 -2.91 -1.948 -1.94430340333092 -3.81452196665531 -5.3683 -0.986 1600357 ChemDiv3_007378 CCc1ccc(cc1)N2NC(=O)C(=C(C)C)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P09 compound treatment 0.222 0.211 0.48 -1.222 -1.23 -2.9 0.422 0.42569659666908 0.835172646585259 -0.9176 -0.3004 3119196 ChemDiv3_007379 Cc1ccc(Sc2sc(=O)n(C)c2S(=O)(=O)c3ccc(C)cc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P10 compound treatment 0.458 0.447 1.01 0.867 0.856 2.01 0.66 0.66369659666908 1.3021040043706 2.4965 0.9595 1389317 ChemDiv3_007380 S=C(NCCc1ccccc1)N2CCc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P11 compound treatment -0.5 -0.511 -1.15 -1.278 -1.29 -3.03 1.363 1.36669659666908 2.28564863985697 -1.0958 -0.2762 3119197 ChemDiv3_007381 Cc1cc2OC(=C(C#N)C(c3ccccc3)c2c(=O)n1Cc4ccccn4)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P12 compound treatment 0.455 0.444 1.0 0.5 0.489 1.15 0.524 0.52769659666908 1.03528608563612 1.84 0.9982 1520017 ChemDiv3_007382 O=C(NCC1CCCO1)c2ccc3c(=O)n(c4ccccc4)c(=S)[nH]c3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P13 compound treatment -0.263 -0.274 -0.62 -0.182 -0.193 -0.45 -0.581 -0.57730340333092 -1.13260950408153 -1.2723 -0.9304 3027536 ChemDiv3_007383 COc1ccc(CCn2c(C)cc(O)cc2=O)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P14 compound treatment 0.0 -0.0112 -0.03 0.533 0.522 1.23 0.351 0.35469659666908 0.695877997834171 1.0968 0.7765 1672880 ChemDiv3_007384 COc1ccc(CCNC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P15 compound treatment 1.133 1.12 2.38 1.158 1.15 2.51 1.284 1.28769659666908 2.22463860155907 4.1058 0.9988 3027538 ChemDiv3_007385 O=C1CCC(=O)N1CCOP2(=O)COc3ccccc3OC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P16 compound treatment 0.778 0.767 1.73 0.765 0.754 1.77 0.387 0.39069659666908 0.766506270440357 2.4651 0.9506 3119321 ChemDiv3_007386 CCN(CC)CCN1C2=C(C(C3=C1CC(C)(C)CC3=O)c4cccc(F)c4)C(=O)CC(C)(C)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P17 compound treatment 0.455 0.444 1.0 0.773 0.762 1.79 0.991 0.99469659666908 1.95149173305525 2.7398 0.9671 3027592 ChemDiv3_007387 Oc1ccccc1CNCc2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P18 compound treatment 0.444 0.433 0.98 0.118 0.107 0.25 0.434 0.43769659666908 0.858715404120655 1.2049 0.9101 3119322 ChemDiv3_007388 CCOC(=O)c1cnc2c(OC)cccc2c1N3CCC4(CC3)OCCO4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P19 compound treatment 0.5 0.489 1.1 0.5 0.489 1.15 0.164 0.16769659666908 0.329003359574261 1.4908 0.9162 1582507 ChemDiv3_007389 CC(C)c1ccc(CNC(=O)CCc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P20 compound treatment 0.542 0.531 1.2 0.478 0.467 1.1 0.966 0.96969659666908 1.90244432152318 2.424 0.9688 3119323 ChemDiv3_007390 COC(=O)c1ccc2n(C)/c(=N\C(=O)c3ccc(cc3)S(=O)(=O)N4CCCCC4C)/sc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P21 compound treatment 4.125 4.11 3.79 1.895 1.88 3.11 3.596 3.59969659666908 3.19808137525829 5.8305 0.9961 1257313 ChemDiv3_007391 O=C1N(CCSC(=S)N2CCSCC2)Cc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P22 compound treatment 0.87 0.859 1.94 1.0 0.989 2.33 1.428 1.43169659666908 2.33312368333538 3.8085 0.9964 1190401 ChemDiv3_007392 Cc1cccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(F)cc3)c4ccccc24)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P23 mock treatment 0.053 0.0418 0.09 0.048 0.0374 0.09 0.11 0.11369659666908 0.223060950664982 0.234 0.9083 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2021 P24 mock treatment 0.05 0.0388 0.09 0.118 0.107 0.25 0.097 0.10069659666908 0.197556296668304 0.3105 0.9338 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A01 compound treatment 0.8 0.789 1.78 0.571 0.56 1.32 2.648 2.65169659666908 2.9335169420533 3.4814 0.9473 3063199 Maybridge4_000353 O=C1CCc2cc(ccc2N1)C3=CSC4=NCCN34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A02 compound treatment 0.143 0.132 0.3 0.462 0.451 1.06 -0.077 -0.0733034033309196 -0.143813687594927 0.7016 0.6309 3178435 Maybridge4_000354 CC1(C)OC(=O)C(C2C3CC4CC(C3)CC2C4)C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A03 compound treatment -0.429 -0.44 -0.99 -0.091 -0.102 -0.24 -0.245 -0.24130340333092 -0.473412293090461 -0.9841 -0.8748 3178436 Maybridge4_000355 Cc1nc(cs1)c2cc(C#N)c(SCCNC(=O)c3ccc(Cl)cc3Cl)nc2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A04 compound treatment -0.615 -0.626 -1.41 -0.25 -0.261 -0.61 -0.679 -0.67530340333092 -1.32487535728726 -1.9337 -0.9523 1602887 Maybridge4_000356 CC1(C)Oc2c(C=C1)c3c(=O)cc(oc3c4ccoc24)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A05 compound treatment -0.267 -0.278 -0.63 0.167 0.156 0.37 -0.551 -0.54730340333092 -1.07375261024304 -0.7695 -0.5934 3063200 Maybridge4_000357 COc1cc(OC)nc(/N=C/N(C)C)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A06 compound treatment 0.2 0.189 0.43 0.5 0.489 1.15 0.501 0.50469659666908 0.990162467026612 1.4821 0.9398 3178437 Maybridge4_000358 CC1(C)CN=C(NC2CCCCC2)S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A07 compound treatment 0.5 0.489 1.1 -0.083 -0.0936 -0.22 0.09 0.0936965966690804 0.183823021439324 0.6152 0.5403 3178438 Maybridge4_000359 COc1ccc(CCC(=O)CCc2ccc(OC)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A08 compound treatment 0.5 0.489 1.1 -0.167 -0.178 -0.42 -0.156 -0.15230340333092 -0.298803508036279 0.2224 0.183 3063201 Maybridge4_000360 COc1ccccc1OC(=O)NC(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A09 compound treatment 0.045 0.0338 0.08 0.0 -0.0106 -0.02 0.234 0.23769659666908 0.466336111864067 0.2989 0.6317 3178439 Maybridge4_000361 CCOC(=O)c1ccc(cc1)C(=S)N2CCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A10 compound treatment 0.462 0.451 1.02 0.091 0.0804 0.19 0.327 0.33069659666908 0.64879248276338 1.0705 0.8772 1174208 Maybridge4_000362 CCC1(CCCCN(C)C1=O)c2cccc(OC(=O)C3CCCCC3)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A11 compound treatment -0.312 -0.323 -0.73 -0.25 -0.261 -0.61 -0.549 -0.54530340333092 -1.06982881732047 -1.3922 -0.9721 3063202 Maybridge4_000363 CN(C)Cc1c(C)cc(C)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A12 compound treatment 0.025 0.0138 0.03 0.077 0.0664 0.16 0.012 0.0156965966690804 0.0307950974592544 0.126 0.7764 1469863 Maybridge4_000364 O=C(Nc1nc(cs1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A13 compound treatment 0.313 0.302 0.68 0.538 0.527 1.24 -0.357 -0.35330340333092 -0.69314469675415 0.7089 0.4499 1002608 Maybridge4_000365 CCOC(=O)c1cnc(S)nc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A14 compound treatment -0.154 -0.165 -0.37 -0.75 -0.761 -1.79 -0.724 -0.72030340333092 -1.41316069804499 -2.0639 -0.8934 1583969 Maybridge4_000366 Clc1cccc(c1)C(=O)NC2CN3CCC2CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A15 compound treatment -0.133 -0.144 -0.32 -0.182 -0.193 -0.45 -0.36 -0.35630340333092 -0.699030386137999 -0.8528 -0.9537 3063203 Maybridge4_000367 COc1cc(C#N)c2ccc3ccccc3c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A16 compound treatment -0.167 -0.178 -0.4 -0.143 -0.154 -0.36 0.067 0.0706965966690804 0.138699402829816 -0.3604 -0.6462 3178440 Maybridge4_000368 CCNC(=Nc1ccc(Cl)cc1)NCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A17 compound treatment 0.111 0.0998 0.23 0.075 0.0644 0.15 0.196 0.19969659666908 0.391784046335315 0.4436 0.9309 1368926 Maybridge4_000369 CC(=O)OCc1ccccc1Sc2ccccc2C(=O)Nc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A18 compound treatment 0.438 0.427 0.96 1.1 1.09 2.45 2.45 2.45369659666908 2.86223116107691 3.62 0.9316 1219932 Maybridge4_000370 C1C=C(Nc2nnnn12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A19 compound treatment 0.25 0.239 0.54 0.2 0.189 0.45 0.255 0.25869659666908 0.507535937551009 0.8611 0.997 1528436 Maybridge4_000371 Cn1c(nc2ccccc12)N3C(=O)c4cccc5cccc(C3=O)c45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A20 compound treatment -0.235 -0.246 -0.55 -0.25 -0.261 -0.61 -0.099 -0.0953034033309196 -0.186975409743152 -0.7822 -0.9227 1375750 Maybridge4_000372 CC1(CC2CC3(C)C1)CC(C2)(C3)C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A21 compound treatment 0.633 0.622 1.4 0.273 0.262 0.62 0.233 0.23669659666908 0.464374215402784 1.4338 0.8959 1405005 Maybridge4_000373 O=c1nc2sc3ccccc3n2c(=O)n1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A22 compound treatment -0.154 -0.165 -0.37 -0.182 -0.193 -0.45 0.09 0.0936965966690804 0.183823021439324 -0.3704 -0.6027 3063251 Maybridge4_000374 C/S(=N\S(=O)(=O)c1ccc(Cl)cc1)/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A23 mock treatment -0.071 -0.0822 -0.19 -0.167 -0.178 -0.42 -0.065 -0.0613034033309196 -0.120270930059532 -0.4176 -0.8837 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 A24 mock treatment 0.0 -0.0112 -0.03 0.154 0.143 0.34 0.0 0.00369659666908038 0.0072523399238591 0.1844 0.545 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B01 compound treatment 0.154 0.143 0.32 0.6 0.589 1.39 1.433 1.43669659666908 2.33667979396907 2.3355 0.8536 3063252 Maybridge4_000375 C1CN(C1)C(c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B02 compound treatment -0.143 -0.154 -0.35 -0.417 -0.428 -1.01 -0.728 -0.72430340333092 -1.42100828389012 -1.6018 -0.9023 3063253 Maybridge4_000376 CC1CCC(C)N1c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B03 compound treatment 0.5 0.489 1.1 0.833 0.822 1.93 0.258 0.26169659666908 0.513421626934857 2.0496 0.897 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B04 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.075 -0.0713034033309196 -0.139889894672361 -0.2281 -0.8429 3063255 Maybridge4_000378 C/C(=N\O)/c1cc(Cl)cc(Cl)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B05 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 0.016 0.0196965966690804 0.0386426833043861 -0.2782 -0.5592 3063256 Maybridge4_000379 CCN(CC)Cc1c(C)c(C)c(C)c(C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B06 compound treatment -1.286 -1.3 -2.92 -1.583 -1.59 -3.75 -1.417 -1.41330340333092 -2.77275494571407 -5.4534 -0.9908 3178441 Maybridge4_000380 Oc1c(Cl)cc(Cl)cc1C2Nc3cc(ccc3-n4cccc24)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B07 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.044 -0.0403034033309196 -0.0790711043725902 -0.193 -0.7885 1227211 Maybridge4_000381 CCC(C)(C)NC(=S)Nc1cccc(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B08 compound treatment 0.333 0.322 0.73 -0.444 -0.455 -1.07 -0.401 -0.39730340333092 -0.7794681410506 -0.6486 -0.4298 3178442 Maybridge4_000382 Cc1c(C)c(C)c2[nH]c(SCc3nc(no3)c4ccc(Cl)cc4)nc2c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B09 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.242 0.24569659666908 0.48203128355433 0.3852 0.7316 3063257 Maybridge4_000383 CSC1=C(C#N)C(=O)NC(S1)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B10 compound treatment 0.083 0.0718 0.16 -0.636 -0.647 -1.52 -0.973 -0.96930340333092 -1.90167291690444 -1.8827 -0.7714 3178443 Maybridge4_000384 C/C(=N\Cc1ccccc1)/c2c(C)cc(C)cc2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B11 compound treatment 0.545 0.534 1.2 0.2 0.189 0.45 0.579 0.58269659666908 1.14319039100668 1.612 0.938 1417340 Maybridge4_000385 COc1cc(cc(OC)c1OC)C2Nc3ccccc3S2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B12 compound treatment 0.571 0.56 1.26 0.333 0.322 0.76 0.795 0.79869659666908 1.5669600266438 2.0711 0.9633 1464378 Maybridge4_000386 N#CC1CN(CCc2ccccc2)CN(CCc3ccccc3)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B13 compound treatment 0.917 0.906 2.04 0.643 0.632 1.49 1.836 1.83969659666908 2.58553164883758 3.5305 0.9767 1213608 Maybridge4_000387 COc1cc(CO)c(CC(=O)NN)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B14 compound treatment -0.071 -0.0822 -0.19 -0.357 -0.368 -0.86 0.505 0.50869659666908 0.998010052871743 -0.03 -0.0225 1103050 Maybridge4_000388 CC1(C)OC(=O)C(=Cc2ccc[nH]2)C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B15 compound treatment 0.231 0.22 0.5 0.25 0.239 0.56 -0.317 -0.31330340333092 -0.614668838302833 0.2564 0.2644 1559616 Maybridge4_000389 COc1cc(OC)cc(c1)c2nc(N)c3c(C)c(sc3n2)c4ccc(OC)c(OC)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B16 compound treatment 0.273 0.262 0.59 0.5 0.489 1.15 0.853 0.85669659666908 1.68075002139821 1.9758 0.9315 1513039 Maybridge4_000390 Cc1onc(c1NC(=O)N2CCCC2=O)c3c(Cl)cccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B17 compound treatment -0.9 -0.911 -2.05 -0.3 -0.311 -0.73 -0.352 -0.34830340333092 -0.683335214447735 -2.0021 -0.8764 1918178 Maybridge4_000391 Cc1ccc(NC(=O)C2C(C3CC2C=C3)C(=O)O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B18 compound treatment 0.0 -0.0112 -0.03 -0.214 -0.225 -0.53 -0.244 -0.24030340333092 -0.471450396629178 -0.5918 -0.8352 3178444 Maybridge4_000392 CS/C(=N\c1ccccc1C(F)(F)F)/N2CCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B19 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.427 -0.42330340333092 -0.830477449043956 -0.5084 -0.6116 3178445 Maybridge4_000393 CCOC(=O)c1nc2ccccc2c(=O)n1/N=C/c3cc(Cl)cc(Cl)c3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B20 compound treatment 0.375 0.364 0.82 0.0 -0.0106 -0.02 0.379 0.38269659666908 0.750811098750093 0.8926 0.8026 3063259 Maybridge4_000394 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)N2CCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B21 compound treatment -0.154 -0.165 -0.37 0.273 0.262 0.62 0.484 0.48769659666908 0.956810227184802 0.6939 0.5792 3063260 Maybridge4_000395 CSC(=NS(=O)(=O)c1ccccc1)SC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B22 compound treatment 0.417 0.406 0.91 0.2 0.189 0.45 0.538 0.54169659666908 1.06275263609408 1.399 0.9508 1232359 Maybridge4_000396 Cc1onc(c1C(=O)ON2C(=O)CCC2=O)c3c(Cl)cccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B23 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.175 0.17869659666908 0.350584220648373 0.1735 0.4924 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 B24 mock treatment 0.0 -0.0112 -0.03 0.077 0.0664 0.16 -0.114 -0.11030340333092 -0.216403856662396 -0.0493 -0.1838 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C01 compound treatment 0.267 0.256 0.58 0.417 0.406 0.96 -0.029 -0.0253034033309196 -0.0496426574533461 0.8563 0.7661 3063261 Maybridge4_000397 CN(C(=O)COc1cc(n(C)n1)C(F)(F)F)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C02 compound treatment 0.357 0.346 0.78 0.308 0.297 0.7 -0.965 -0.96130340333092 -1.88597774521418 -0.2349 -0.1089 1015362 Maybridge4_000398 CCOC(=O)c1cccc2C(=O)c3ccccc3-c21 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C03 compound treatment 0.4 0.389 0.88 0.364 0.353 0.83 0.104 0.10769659666908 0.211289571897285 1.108 0.9035 1410184 Maybridge4_000399 Cc1ccc(Oc2ncccc2NC(=O)c3ccc(Cl)cc3Cl)c4CCCc41 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C04 compound treatment -0.5 -0.511 -1.15 -0.5 -0.511 -1.2 -0.886 -0.88230340333092 -1.73098792477283 -2.3581 -0.982 1430911 Maybridge4_000400 OC(=O)CCC(=O)c1ccc2OCCCOc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C05 compound treatment 0.188 0.177 0.4 0.1 0.0894 0.21 -0.025 -0.0213034033309196 -0.0417950716082144 0.3274 0.7234 3063262 Maybridge4_000401 COc1cc(OC)nc(N/C=N/O)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C06 compound treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 0.105 0.10869659666908 0.213251468358568 -0.0185 -0.0602 1594886 Maybridge4_000402 Cn1c(=O)cc(Nc2ccccc2)c3c(=O)n(c4ccccc4)c(=O)n(c5ccccc5)c13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C07 compound treatment 0.5 0.489 1.1 1.083 1.07 2.43 1.31 1.31369659666908 2.24513847396391 3.3332 0.9566 3063263 Maybridge4_000403 OC(=O)c1cc(=O)c2c(O)cccc2o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C08 compound treatment 0.0 -0.0112 -0.03 0.462 0.451 1.06 0.118 0.12169659666908 0.238756122355246 0.7364 0.6764 3063264 Maybridge4_000404 CC(C)NC(=O)Oc1cccc(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C09 compound treatment 0.125 0.114 0.26 0.0 -0.0106 -0.02 -0.442 -0.43830340333092 -0.8599058959632 -0.3627 -0.404 3178446 Maybridge4_000405 COC(=O)c1ccc(cc1)C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C10 compound treatment 0.4 0.389 0.88 -0.733 -0.744 -1.75 0.374 0.37769659666908 0.741001616443678 -0.0761 -0.0364 1676301 Maybridge4_000406 COC(=O)C1C(NC(C(C(=O)OC)S1(=O)=O)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C11 compound treatment -0.211 -0.222 -0.5 -0.2 -0.211 -0.5 -0.928 -0.92430340333092 -1.81338757614671 -1.6221 -0.8338 3063265 Maybridge4_000407 O=C1CC(=NN1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C12 compound treatment -0.588 -0.599 -1.35 0.571 0.56 1.32 0.916 0.91969659666908 1.80434949845903 1.0232 0.3919 1343081 Maybridge4_000408 CC(C1CC1)N(C(=O)c2cc(C)c(Cl)cc2Cl)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C13 compound treatment 0.4 0.389 0.88 0.167 0.156 0.37 -0.299 -0.29530340333092 -0.57935470199974 0.384 0.3449 1138226 Maybridge4_000409 COc1ccc2c(c1)nnc3n[nH]c(=O)n32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C14 compound treatment 0.056 0.0448 0.1 0.529 0.518 1.22 0.727 0.73069659666908 1.43355106727656 1.5901 0.8436 1419670 Maybridge4_000410 OC(=O)CNC(=O)CSc1ccc(Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C15 compound treatment 0.0 -0.0112 -0.03 0.455 0.444 1.05 0.139 0.14269659666908 0.279955948042188 0.7507 0.6934 3063266 Maybridge4_000411 CC1=C(C#N)C(C(=C(C)N1)C#N)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C16 compound treatment 0.667 0.656 1.48 0.727 0.716 1.69 1.221 1.22469659666908 2.17314891848615 3.0812 0.9869 3178530 Maybridge4_000412 CCC1(CCCCN(C)C1=O)c2cccc(OC(=O)Nc3ccc(OC(F)(F)F)cc3)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C17 compound treatment 0.176 0.165 0.37 0.2 0.189 0.45 0.383 0.38669659666908 0.758658684595225 0.9098 0.9526 1346230 Maybridge4_000413 N#Cc1cccc2cccc(Sc3ccccc3)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C18 compound treatment -0.615 -0.626 -1.41 -0.615 -0.626 -1.47 -0.571 -0.56730340333092 -1.1129905394687 -2.3071 -0.9931 1555561 Maybridge4_000414 COc1ccc(OC)c(CCCc2cc(OC)ccc2OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C19 compound treatment -0.273 -0.284 -0.64 0.091 0.0804 0.19 0.219 0.22269659666908 0.436907664944823 -0.0083 -0.0105 3063267 Maybridge4_000415 CCN(CC)C(=O)Nc1ccc(OC)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C20 compound treatment -0.667 -0.678 -1.53 0.077 0.0664 0.16 -0.05 -0.0463034033309196 -0.0908424831402879 -0.8448 -0.5488 1920088 Maybridge4_000416 S=c1nc(c2ccco2)n(Cc3ccccc3)c(=S)n1/C(=N/Cc4ccccc4)/c5ccco5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C21 compound treatment 0.824 0.813 1.83 0.429 0.418 0.98 0.031 0.0346965966690804 0.0680711302236302 1.6654 0.8003 3178531 Maybridge4_000417 FC(F)(F)c1cccc(c1)c2nc3ccccn3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C22 compound treatment 0.0 -0.0112 -0.03 -0.176 -0.187 -0.44 0.067 0.0706965966690804 0.138699402829816 -0.1879 -0.4075 3178532 Maybridge4_000418 O=C(/C=C\1/NN=C(NC1=O)c2ccccc2)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C23 mock treatment 0.067 0.0558 0.13 -0.533 -0.544 -1.28 0.095 0.0986965966690804 0.193632503745738 -0.5539 -0.4262 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 C24 mock treatment 0.176 0.165 0.37 0.071 0.0604 0.14 -0.083 -0.0793034033309196 -0.155585066362625 0.2067 0.484 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D01 compound treatment -0.333 -0.344 -0.78 -0.25 -0.261 -0.61 -1.274 -1.27030340333092 -2.49220375175061 -2.2407 -0.8357 3178533 Maybridge4_000419 CC1(C)C2(C)CCC1(OC2=O)C(=O)N3NC(=O)[C@H]([C@@H]3c4ccccc4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D02 compound treatment -1.176 -1.19 -2.68 -1.471 -1.48 -3.49 -2.562 -2.55830340333092 -5.01912639388303 -6.455 -0.9676 3063268 Maybridge4_000420 FC(F)(F)c1cc(c(Br)c(c1Br)n2cccc2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D03 compound treatment 0.375 0.364 0.82 0.467 0.456 1.07 0.429 0.43269659666908 0.84890592181424 1.5835 0.9924 1316662 Maybridge4_000421 Clc1ccc(NC(=S)NC(Cn2ccnc2)c3ccccc3)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D04 compound treatment 0.0 -0.0112 -0.03 0.067 0.0564 0.13 1.58 1.58369659666908 2.43560808207161 1.4683 0.6019 1725083 Maybridge4_000422 Cc1c(N)c2c(cc1N3CCCC3)C(C)(C)CC2(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D05 compound treatment -0.571 -0.582 -1.31 -0.682 -0.693 -1.63 -0.423 -0.41930340333092 -0.822629863198824 -2.1732 -0.9668 1718122 Maybridge4_000423 C1c2sc(Nc3ccccc3)nc2-c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D06 compound treatment -0.333 -0.344 -0.78 -0.235 -0.246 -0.58 -0.136 -0.13230340333092 -0.259565578810621 -0.9313 -0.9299 3178534 Maybridge4_000424 FC(F)(F)c1cc(cc(c1)S(=O)(=O)N=C2NCCCN2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D07 compound treatment 0.067 0.0558 0.13 0.733 0.722 1.7 0.347 0.35069659666908 0.688030411989039 1.4511 0.7896 1138900 Maybridge4_000425 CC(C)(C)NC(=O)NCc1ccncc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D08 compound treatment 0.133 0.122 0.27 0.0 -0.0106 -0.02 0.7 0.70369659666908 1.38057986282192 0.9412 0.6686 3178535 Maybridge4_000426 FC(F)(F)c1cc(NCN2C(=O)CCC2=O)cc(c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D09 compound treatment 1.0 0.989 2.23 1.235 1.22 2.59 1.339 1.34269659666908 2.26751204336334 4.0911 0.9977 3178536 Maybridge4_000427 COc1cccc(NC2=C(C#N)C(=O)NC(S2)c3cccc(OC)c3O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D10 compound treatment 0.438 0.427 0.96 0.467 0.456 1.07 0.794 0.79769659666908 1.56499813018251 2.0789 0.977 3063269 Maybridge4_000428 Clc1ccc(cc1)S(=O)(=O)CS(=O)(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D11 compound treatment 0.125 0.114 0.26 0.133 0.122 0.29 0.369 0.37269659666908 0.731192134137264 0.7366 0.891 1023491 Maybridge4_000429 Oc1ccc(Br)cc1C2Nc3ccccc3S2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D12 compound treatment -0.053 -0.0642 -0.14 0.263 0.252 0.59 0.242 0.24569659666908 0.48203128355433 0.5376 0.6907 3178537 Maybridge4_000430 C/C(=N\O)/c1nnn(c1C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D13 compound treatment -0.222 -0.233 -0.53 0.273 0.262 0.62 0.155 0.15869659666908 0.311346291422715 0.2327 0.268 1381610 Maybridge4_000431 CC1(C)C2CCC(C2)C1(C)NC(=S)NCC3CCCO3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D14 compound treatment 0.304 0.293 0.66 0.579 0.568 1.34 0.82 0.82369659666908 1.61600743817587 2.0861 0.9487 3178538 Maybridge4_000432 FC(F)(F)c1cccc(CS(=O)(=O)Cc2cccc(c2)C(F)(F)F)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D15 compound treatment -0.333 -0.344 -0.78 0.579 0.568 1.34 0.788 0.79169659666908 1.55322675141482 1.2209 0.5571 1650135 Maybridge4_000433 Cc1c(C)c(C)c(C(=O)c2ccccc2C(=O)NCc3cccnc3)c(C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D16 compound treatment 0.2 0.189 0.43 0.19 0.179 0.42 0.452 0.45569659666908 0.894029540423748 1.0056 0.9342 1002759 Maybridge4_000434 OC(C(O)C(O)c1nc2ccccc2[nH]1)C(O)c3nc4ccccc4[nH]3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D17 compound treatment 0.571 0.56 1.26 0.429 0.418 0.98 0.272 0.27569659666908 0.540888177392819 1.6091 0.9525 1658002 Maybridge4_000435 Cc1c(C)c(C)c(CSC2CC(=O)N(C2=O)c3ccccc3)c(C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D18 compound treatment 0.188 0.177 0.4 0.706 0.695 1.64 0.749 0.75269659666908 1.47671278942478 2.0272 0.9052 3062531 Maybridge4_000436 Clc1ccc(cc1Cl)S(=O)(=O)NC(=N)c2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D19 compound treatment -0.118 -0.129 -0.29 0.0 -0.0106 -0.02 0.402 0.40569659666908 0.795934717359601 0.2771 0.3268 2117992 Maybridge4_000437 COc1cccc(/C=N/O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D20 compound treatment 0.063 0.0518 0.12 0.0 -0.0106 -0.02 0.179 0.18269659666908 0.358431806493505 0.26 0.6882 1204180 Maybridge4_000438 Clc1ccc(cc1Cl)S(=O)(=O)NCCc2c[nH]c3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D21 compound treatment 0.333 0.322 0.73 0.5 0.489 1.15 0.62 0.62369659666908 1.22362814591928 1.79 0.9781 3062533 Maybridge4_000439 CS/C(=N\S(=O)(=O)c1ccccc1)/N2CCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D22 compound treatment 0.375 0.364 0.82 0.357 0.346 0.81 0.368 0.37169659666908 0.729230237675981 1.365 0.9986 1417838 Maybridge4_000440 COC(=O)CC1(Oc2ccc(Br)cc2C(=O)N1c3ccc(F)cc3F)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D23 mock treatment 0.457 0.446 1.0 0.375 0.364 0.86 0.459 0.46269659666908 0.907762815652728 1.5992 0.9978 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 D24 mock treatment -0.105 -0.116 -0.26 -0.118 -0.129 -0.3 -0.122 -0.11830340333092 -0.232099028352659 -0.4598 -0.9941 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E01 compound treatment -0.385 -0.396 -0.89 -0.231 -0.242 -0.57 -0.51 -0.50630340333092 -0.99331485533044 -1.4172 -0.9763 3062534 Maybridge4_000441 Cn1nc(OC(C)(C)C(=O)Oc2ccc(Cl)cc2Cl)cc1C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E02 compound treatment 0.2 0.189 0.43 -0.091 -0.102 -0.24 0.178 0.18169659666908 0.356469910032222 0.3136 0.5188 1024184 Maybridge4_000442 CCC(=O)c1ccc(OC)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E03 compound treatment 0.0 -0.0112 -0.03 -0.182 -0.193 -0.45 -0.067 -0.0633034033309196 -0.124194722982098 -0.3478 -0.7393 1519339 Maybridge4_000443 Cc1ccc(Oc2ncccc2NC(=O)CSc3ccccn3)c4CCCc41 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E04 compound treatment -0.077 -0.0882 -0.2 0.214 0.203 0.48 0.225 0.22869659666908 0.44867904371252 0.4206 0.6136 3062535 Maybridge4_000444 Cc1cc(=O)n(CCO)c(=O)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E05 compound treatment -1.0 -1.01 -2.28 -0.366 -0.377 -0.89 -2.021 -2.01730340333092 -3.95774040832896 -4.1124 -0.884 3178539 Maybridge4_000445 OC(=O)CC(C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C2=CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E06 compound treatment -0.176 -0.187 -0.42 0.3 0.289 0.68 0.563 0.56669659666908 1.11180004762615 0.7914 0.5776 1643916 Maybridge4_000446 O=C(N1CCCCC1)c2cccc3Cc4ccccc4-c32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E07 compound treatment -0.083 -0.0942 -0.21 0.222 0.211 0.5 0.161 0.16469659666908 0.323117670190412 0.3511 0.5574 3178540 Maybridge4_000447 OC(=O)c1oc(C(=O)O)c(OCc2ccccc2)c1OCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E08 compound treatment -0.25 -0.261 -0.59 -0.267 -0.278 -0.65 -0.364 -0.36030340333092 -0.706877971983131 -1.125 -0.9972 3062536 Maybridge4_000448 O=C(Oc1ccccc1)N2CCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E09 compound treatment 0.385 0.374 0.84 1.182 1.17 2.54 2.172 2.17569659666908 2.74885869014138 3.5371 0.9228 1039079 Maybridge4_000449 OC(=O)c1cccc(Cl)c1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E10 compound treatment 0.857 0.846 1.91 0.273 0.262 0.62 1.686 1.68969659666908 2.50082060849731 2.901 0.9052 1423015 Maybridge4_000450 CC(=O)N[C@@H](Cc1ccccc1)C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E11 compound treatment -0.643 -0.654 -1.47 -0.167 -0.178 -0.42 -0.779 -0.77530340333092 -1.52106500341555 -1.9707 -0.9127 3178542 Maybridge4_000451 OC(Cn1ccccc1=N)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E12 compound treatment 0.267 0.256 0.58 0.077 0.0664 0.16 0.197 0.20069659666908 0.393745942796598 0.6505 0.9091 3062537 Maybridge4_000452 CC(C1CC1)N(C(=O)C)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E13 compound treatment 0.333 0.322 0.73 -0.364 -0.375 -0.88 -0.119 -0.11530340333092 -0.226213338968811 -0.2205 -0.1895 1704451 Maybridge4_000453 CN(C)C(=O)c1cccc2C(=O)c3ccccc3-c21 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E14 compound treatment 0.813 0.802 1.81 0.833 0.822 1.93 0.637 0.64069659666908 1.25698038576109 2.8862 0.9848 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E15 compound treatment -0.273 -0.284 -0.64 -0.4 -0.411 -0.97 -0.287 -0.28330340333092 -0.555811944464344 -1.2484 -0.9712 3062540 Maybridge4_000455 COc1ccc2c(OC)ccc3C(=O)C=Cc1c32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E16 compound treatment 0.571 0.56 1.26 0.833 0.822 1.93 0.181 0.18469659666908 0.362355599416071 2.0548 0.8788 1289531 Maybridge4_000456 Clc1ccc(cc1)C(=O)OC2CN3CCC2CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E17 compound treatment 0.462 0.451 1.02 -0.038 -0.0486 -0.11 0.647 0.65069659666908 1.27659935037392 1.2578 0.769 1672892 Maybridge4_000457 CNC(=O)c1ccccc1S(=O)c2cccc3cccc(C(=O)O)c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E18 compound treatment -0.467 -0.478 -1.08 -0.3 -0.311 -0.73 -0.151 -0.14730340333092 -0.288994025729865 -1.211 -0.9079 3062541 Maybridge4_000458 COc1ccc(OC)c(CCCCc2cc(OC)ccc2OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E19 compound treatment 0.167 0.156 0.35 0.1 0.0894 0.21 0.285 0.28869659666908 0.566392831389497 0.6512 0.9319 3178544 Maybridge4_000459 Clc1ccc(S/C=C/C(=O)c2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E20 compound treatment 0.143 0.132 0.3 0.364 0.353 0.83 0.155 0.15869659666908 0.311346291422715 0.8313 0.888 3062542 Maybridge4_000460 C/C(=N\O)/C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E21 compound treatment -0.083 -0.0942 -0.21 -0.167 -0.178 -0.42 -0.362 -0.35830340333092 -0.702954179060565 -0.7696 -0.911 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E22 compound treatment 0.692 0.681 1.53 0.0 -0.0106 -0.02 0.385 0.38869659666908 0.762582477517791 1.3119 0.7655 3062543 Maybridge4_000462 CC1(C)N(O)C(NC1=S)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E23 mock treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 0.114 0.11769659666908 0.230908536510114 0.228 0.7611 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 E24 mock treatment 0.0 -0.0112 -0.03 0.143 0.132 0.31 0.047 0.0506965966690804 0.0994614736041572 0.2227 0.6791 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F01 compound treatment -0.615 -0.626 -1.41 -0.917 -0.928 -2.18 -1.879 -1.87530340333092 -3.67915111082678 -4.1989 -0.9322 3178546 Maybridge4_000463 Fc1ccc2CC(=O)C(Cc2c1)C3=Cc4ccc(F)cc4CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F02 compound treatment 0.0 -0.0112 -0.03 -0.231 -0.242 -0.57 1.105 1.10869659666908 2.07098205020771 0.853 0.3972 1526672 Maybridge4_000464 COc1ccc(CCNC(=O)c2nc3ccccc3c(=O)n2n4cccc4)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F03 compound treatment -0.333 -0.344 -0.78 -0.273 -0.284 -0.67 -0.258 -0.25430340333092 -0.498916947087139 -1.1211 -0.9849 3062544 Maybridge4_000465 CC(OC(=O)c1cccc(Cl)c1)c2ccc[n+](C)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F04 compound treatment -0.182 -0.193 -0.44 -0.2 -0.211 -0.5 -0.307 -0.30330340333092 -0.595049873690003 -0.881 -0.9917 1352177 Maybridge4_000466 CSc1cccc(NC(=S)Nc2cc3c(c(N)c2C)C(C)(C)CC3(C)C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F05 compound treatment 0.364 0.353 0.8 0.545 0.534 1.26 0.462 0.46569659666908 0.913648505036577 1.7125 0.9809 3062545 Maybridge4_000467 CC(C=C1C(=O)NC(=O)NC1=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F06 compound treatment -0.357 -0.368 -0.83 -0.412 -0.423 -0.99 -0.586 -0.58230340333092 -1.14241898638794 -1.7127 -0.9918 3062546 Maybridge4_000468 SC1=NC2(CCCC2)NN1c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F07 compound treatment -0.824 -0.835 -1.88 -1.417 -1.43 -3.36 -4.209 -4.20530340333092 -8.25036986561603 -7.7892 -0.8555 3178547 Maybridge4_000469 C(c1ccc(/N=C/c2ccccn2)cc1)c3ccc(/N=C/c4ccccn4)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F08 compound treatment 0.176 0.165 0.37 0.2 0.189 0.45 0.077 0.0806965966690804 0.158318367442645 0.5632 0.9365 1528873 Maybridge4_000470 O=C1CCC(=O)N1CNc2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F09 compound treatment 0.5 0.489 1.1 0.417 0.406 0.96 0.56 0.56369659666908 1.10591435824231 1.8266 0.9978 1318293 Maybridge4_000471 CC(C)(C)C(=O)Nc1ccccc1C(=O)NCc2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F10 compound treatment -0.083 -0.0942 -0.21 -0.364 -0.375 -0.88 -0.348 -0.34430340333092 -0.675487628602604 -1.0213 -0.9035 3178548 Maybridge4_000472 Clc1ccc(SCc2ccc(NC(=O)Nc3cccc(Cl)c3)o2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F11 compound treatment 0.667 0.656 1.48 0.7 0.689 1.62 1.524 1.52769659666908 2.39915632242459 3.175 0.9765 3062547 Maybridge4_000473 NC(=N)Nc1nc(cs1)c2ccc(cc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F12 compound treatment 0.875 0.864 1.95 0.714 0.703 1.65 1.121 1.12469659666908 2.08568334514808 3.2837 0.9955 3178625 Maybridge4_000474 CS/C(=C(/C#N)\C(=O)c1cccs1)/Nc2cccc(Cl)c2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F13 compound treatment 0.462 0.451 1.02 0.333 0.322 0.76 0.256 0.25969659666908 0.509497834012292 1.3188 0.965 3178626 Maybridge4_000475 OC(Cc1ccccc1)(c2ccccc2)c3ccccc3NC(=S)NC4CC5CC4C=C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F14 compound treatment 0.077 0.0658 0.15 0.818 0.807 1.9 0.541 0.54469659666908 1.06863832547793 1.7993 0.8237 3062548 Maybridge4_000476 Cc1nnsc1C(=O)Nc2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F15 compound treatment 0.167 0.156 0.35 0.182 0.171 0.4 0.333 0.33669659666908 0.660563861531078 0.817 0.9613 1004988 Maybridge4_000477 ON=C(Cc1ccccc1)Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F16 compound treatment 0.364 0.353 0.8 0.3 0.289 0.68 -0.228 -0.22430340333092 -0.440060053248651 0.5982 0.5267 3178627 Maybridge4_000478 Cc1onc(c1C(=O)NC(=S)N2CCOCC2)c3c(Cl)cccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F17 compound treatment 0.3 0.289 0.65 0.0 -0.0106 -0.02 0.515 0.51869659666908 1.01762901748457 0.949 0.7854 3062549 Maybridge4_000479 NC(=O)Nc1ccc(cc1)/C(=C/c2ccncc2)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F18 compound treatment 0.308 0.297 0.67 0.333 0.322 0.76 0.307 0.31069659666908 0.609554553537721 1.1761 0.996 3062550 Maybridge4_000480 CN(C)C(=S)SCc1c(C)c(C)c(C)c(C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F19 compound treatment 0.333 0.322 0.73 0.1 0.0894 0.21 0.548 0.55169659666908 1.08237160070691 1.1652 0.8828 3178628 Maybridge4_000481 COc1ccc(cc1)n2c(CC#N)nnc2SCc3c(C)c(C)c(C)c(C)c3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F20 compound treatment 0.077 0.0658 0.15 0.444 0.433 1.02 0.448 0.45169659666908 0.886181954578616 1.186 0.8727 3178629 Maybridge4_000482 CC1(C)ON(C(=N1)NC(=O)NC(=O)c2ccccc2Cl)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F21 compound treatment -0.75 -0.761 -1.72 0.091 0.0804 0.19 0.384 0.38769659666908 0.760620581056508 -0.4422 -0.2344 3062551 Maybridge4_000483 O=S(=O)(/N=C/1\NCC2CCCC2N1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F22 compound treatment 0.0 -0.0112 -0.03 -0.091 -0.102 -0.24 0.21 0.21369659666908 0.419250596793276 0.0895 0.1853 3178630 Maybridge4_000484 CC(CO)(CO)NC(=S)Nc1ccc(F)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F23 mock treatment -0.077 -0.0882 -0.2 -0.1 -0.111 -0.26 0.04 0.0436965966690804 0.0857281983751767 -0.2154 -0.6366 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 F24 mock treatment 0.0 -0.0112 -0.03 -0.154 -0.165 -0.39 -0.362 -0.35830340333092 -0.702954179060565 -0.6439 -0.802 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G01 compound treatment 0.125 0.114 0.26 0.308 0.297 0.7 0.315 0.31869659666908 0.625249725227985 0.9131 0.9386 1441207 Maybridge4_000485 CC(C)(C)c1cc2[nH]c(=N)[nH]c(=N)n2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G02 compound treatment 0.688 0.677 1.53 0.467 0.456 1.07 0.428 0.43169659666908 0.846944025352957 1.9897 0.9711 1390371 Maybridge4_000486 O=c1c(Cc2ccccc2OCc3ccccc3)coc4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G03 compound treatment 0.5 0.489 1.1 0.417 0.406 0.96 -0.944 -0.94030340333092 -1.84477791952724 0.1231 0.0523 3062552 Maybridge4_000487 COc1ccccc1C2OC(=O)C[C@H]2C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G04 compound treatment 0.231 0.22 0.5 0.0 -0.0106 -0.02 0.056 0.0596965966690804 0.117118541755704 0.3393 0.6657 1630105 Maybridge4_000488 Brc1ccc(cc1)C(=O)c2cc3OCCCOc3cc2Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G05 compound treatment -0.09 -0.101 -0.23 0.3 0.289 0.68 1.049 1.05269659666908 2.01786723068343 1.4264 0.666 1255736 Maybridge4_000489 COc1cc(OC)nc(NCC(NC(=O)c2ccccc2)C(=O)N)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G06 compound treatment -0.077 -0.0882 -0.2 0.091 0.0804 0.19 0.279 0.28269659666908 0.554621452621799 0.3147 0.5086 1191076 Maybridge4_000490 CNc1cc(=O)n(c2ccccc2)c(=O)n1c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G07 compound treatment -0.333 -0.344 -0.78 -0.4 -0.411 -0.97 -0.345 -0.34130340333092 -0.669601939218755 -1.3921 -0.9886 1024944 Maybridge4_000491 CCOC(=O)c1oc(C(=O)OCC)c(O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G08 compound treatment 0.467 0.456 1.03 0.154 0.143 0.34 -0.06 -0.0563034033309196 -0.110461447753117 0.7242 0.6662 3062592 Maybridge4_000492 CC(C)(C)c1ccc2cc(C#N)c(C#N)cc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G09 compound treatment 0.889 0.878 1.98 0.917 0.906 2.13 0.407 0.41069659666908 0.805744199666015 2.8387 0.9404 3062593 Maybridge4_000493 O=C1N(CCCCN2C(=O)c3ccccc3S2(=O)=O)S(=O)(=O)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G10 compound treatment -0.231 -0.242 -0.55 -0.226 -0.237 -0.56 -0.219 -0.21530340333092 -0.422402985097105 -0.8804 -0.9929 3062594 Maybridge4_000494 Cc1ccc(NC(=O)N(C2=NCC(C)(C)S2)c3ccc(F)c(Cl)c3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G11 compound treatment 0.143 0.132 0.3 0.154 0.143 0.34 0.232 0.23569659666908 0.462412318941501 0.6333 0.982 1051499 Maybridge4_000495 CC(O)c1ccc2ccccc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G12 compound treatment 0.588 0.577 1.3 0.857 0.846 1.99 1.209 1.21269659666908 2.16303685272146 3.1491 0.9796 1332464 Maybridge4_000496 OCCOC(=O)c1cccc2C(=O)c3ccccc3-c21 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G13 compound treatment 0.231 0.22 0.5 0.5 0.489 1.15 0.601 0.60469659666908 1.18635211315491 1.6357 0.9478 1397918 Maybridge4_000497 CCCN(CCC)C(=O)c1cccc2C(=O)c3ccccc3-c21 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G14 compound treatment 0.643 0.632 1.42 0.923 0.912 2.15 1.109 1.11269659666908 2.07467659354907 3.2593 0.9854 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G15 compound treatment 0.286 0.275 0.62 -0.077 -0.0876 -0.21 0.637 0.64069659666908 1.25698038576109 0.9644 0.6809 3062595 Maybridge4_000499 O=C(OC1=CC(=O)c2cccc3cccc1c23)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G16 compound treatment 0.357 0.346 0.78 0.583 0.572 1.35 0.794 0.79769659666908 1.56499813018251 2.1311 0.9657 1645132 Maybridge4_000500 O=C(NC1CCN(Cc2cccc3ccccc23)CC1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G17 compound treatment 0.026 0.0148 0.03 0.545 0.534 1.26 1.295 1.29869659666908 2.23336342745769 2.0346 0.7938 1430296 Maybridge4_000501 OCc1cccc2cccc(S(=O)c3cccc4cccc(C(=O)O)c34)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G18 compound treatment 0.077 0.0658 0.15 0.182 0.171 0.4 0.106 0.10969659666908 0.215213364819851 0.4427 0.9213 1284168 Maybridge4_000502 Brc1ccc(Cc2csc3ccccc3c2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G19 compound treatment 0.25 0.239 0.54 0.455 0.444 1.05 0.57 0.57369659666908 1.12553332285513 1.5642 0.961 3178632 Maybridge4_000503 FC(F)(F)Oc1ccccc1NC(=O)CC(=O)Nc2ccccc2OC(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G20 compound treatment 0.214 0.203 0.46 0.231 0.22 0.52 0.054 0.0576965966690804 0.113194748833138 0.6287 0.8975 1186920 Maybridge4_000504 NNC(=O)C1(CCCC2CCC1)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G21 compound treatment 0.412 0.401 0.9 -0.429 -0.44 -1.03 0.151 0.15469659666908 0.303498705577583 0.0998 0.071 3062596 Maybridge4_000505 FC1(C(=O)Nc2c(Cl)c(Cl)ccc2C1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G22 compound treatment 0.071 0.0598 0.13 0.333 0.322 0.76 -0.077 -0.0733034033309196 -0.143813687594927 0.4327 0.5522 3178633 Maybridge4_000506 CC(C)(C)OC(=O)Cn1ccc(=O)[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G23 mock treatment -0.071 -0.0822 -0.19 0.154 0.143 0.34 -0.157 -0.15330340333092 -0.300765404497562 -0.0858 -0.1756 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 G24 mock treatment -0.187 -0.198 -0.45 -0.143 -0.154 -0.36 -0.099 -0.0953034033309196 -0.186975409743152 -0.5744 -0.9508 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H01 compound treatment 0.478 0.467 1.05 0.19 0.179 0.42 -0.104 -0.10030340333092 -0.196784892049567 0.7376 0.641 3178634 Maybridge4_000507 O/N=C(/C1CC2CCC1CC2)\c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H02 compound treatment -0.333 -0.344 -0.78 0.0 -0.0106 -0.02 0.417 0.42069659666908 0.825363164278845 0.0143 0.0126 1138209 Maybridge4_000508 N1C(c2cccn2-c3ccccc13)c4cccnc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H03 compound treatment 0.235 0.224 0.5 0.235 0.224 0.53 0.363 0.36669659666908 0.719420755369566 1.0114 0.9867 1326325 Maybridge4_000509 Cc1c(C)c(C)c(CN2C(=O)c3ccccc3C2=O)c(C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H04 compound treatment -0.067 -0.0782 -0.18 -0.214 -0.225 -0.53 -0.615 -0.61130340333092 -1.19931398376515 -1.0992 -0.8313 3062597 Maybridge4_000510 Cc1c(cc2c(c1n3cccc3)C(C)(C)CC2(C)C)N4CCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H05 compound treatment 0.053 0.0418 0.09 0.294 0.283 0.67 0.195 0.19869659666908 0.389822149874032 0.6644 0.854 3178635 Maybridge4_000511 Fc1ccc(cc1)C(=O)CSc2nsc(SCC(=O)c3ccc(F)cc3)c2C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H06 compound treatment 0.0 -0.0112 -0.03 0.5 0.489 1.15 0.468 0.47169659666908 0.925419883804275 1.1845 0.8017 3178636 Maybridge4_000512 CC(C)C1CCC(C)CC1NC(=S)Nc2cccc(F)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H07 compound treatment 0.533 0.522 1.18 1.154 1.14 2.51 1.69 1.69369659666908 2.5031902047327 3.5707 0.9569 1248377 Maybridge4_000513 CC1CCCCN1C(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H08 compound treatment 0.813 0.802 1.81 0.867 0.856 2.01 1.336 1.33969659666908 2.26522106418849 3.5145 0.9958 3178637 Maybridge4_000514 COc1cccc(OC)c1C(=O)Nc2cc(c(Cl)cc2OC)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H09 compound treatment 0.278 0.267 0.6 0.25 0.239 0.56 0.375 0.37869659666908 0.742963512904961 1.1014 0.9927 1054040 Maybridge4_000515 CC(C)C1=NNC(=O)C1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H10 compound treatment 0.444 0.433 0.98 0.5 0.489 1.15 0.546 0.54969659666908 1.07844780778434 1.8506 0.9977 1253333 Maybridge4_000516 Nc1nc2c(nnn2c3ccccc13)C(=O)N4CCOCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H11 compound treatment -0.653 -0.664 -1.5 -0.6 -0.611 -1.44 -0.804 -0.80030340333092 -1.57011241494762 -2.6001 -0.9993 1700266 Maybridge4_000517 COc1ccc(CCNC(=S)NCCc2ccccc2)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H12 compound treatment -1.062 -1.07 -2.42 -0.857 -0.868 -2.04 -0.833 -0.82930340333092 -1.62700741232483 -3.5143 -0.9875 3178638 Maybridge4_000518 O/N=C(\C#N)/C(=O)c1ccco1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H13 compound treatment -1.357 -1.37 -3.08 -1.571 -1.58 -3.72 -1.686 -1.68230340333092 -3.30050509379918 -5.8342 -0.9969 1672819 Maybridge4_000519 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H14 compound treatment 0.524 0.513 1.16 1.227 1.22 2.58 0.454 0.45769659666908 0.897953333346314 2.6762 0.9018 3178639 Maybridge4_000520 Fc1cc(F)c(NC(=S)N2CCOCC2)c(F)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H15 compound treatment -0.467 -0.478 -1.08 -0.733 -0.744 -1.75 -0.371 -0.36730340333092 -0.720611247212111 -2.0483 -0.9407 1546700 Maybridge4_000521 Cc1c(C)c(C)c(C(=O)c2ccccc2C(=O)NN)c(C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H16 compound treatment 0.143 0.132 0.3 0.313 0.302 0.71 -0.17 -0.16630340333092 -0.326270058494241 0.3939 0.4705 3062598 Maybridge4_000522 Fc1cccc(NCc2cccs2)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H17 compound treatment -0.5 -0.511 -1.15 -0.353 -0.364 -0.86 -0.219 -0.21530340333092 -0.422402985097105 -1.4029 -0.9379 3178640 Maybridge4_000523 NC(=O)Nc1ccc(cc1)/C(=C/c2ccc(Cl)c(Cl)c2)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H18 compound treatment -0.067 -0.0782 -0.18 -0.286 -0.297 -0.7 -0.085 -0.0813034033309196 -0.159508859285191 -0.5966 -0.8095 3062599 Maybridge4_000524 CN(C)C(=S)SCC(=O)c1ccc(Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H19 compound treatment 0.286 0.275 0.62 0.846 0.835 1.97 1.039 1.04269659666908 2.00810006277202 2.6517 0.9216 1221296 Maybridge4_000525 Cc1cc(C)c2-c3[nH]c(nc3C(C)(C)Cc2c1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H20 compound treatment 0.813 0.802 1.81 0.176 0.165 0.39 0.311 0.31469659666908 0.617402139382853 1.6246 0.8335 1556252 Maybridge4_000526 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NC(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H21 compound treatment 0.5 0.489 1.1 0.467 0.456 1.07 0.317 0.32069659666908 0.629173518150551 1.6193 0.9742 3062600 Maybridge4_000527 CC1CN/C(=N/S(=O)(=O)c2ccccc2)/N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H22 compound treatment 0.85 0.839 1.89 0.632 0.621 1.46 0.624 0.62769659666908 1.23147573176441 2.6466 0.9844 1621149 Maybridge4_000528 CC1CC(C)CN(C1)c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H23 mock treatment 0.585 0.574 1.29 0.41 0.399 0.94 0.362 0.36569659666908 0.717458858908283 1.7035 0.9721 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 H24 mock treatment -0.25 -0.261 -0.59 -0.071 -0.0816 -0.19 -0.133 -0.12930340333092 -0.253679889426772 -0.5972 -0.8924 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I01 compound treatment -0.25 -0.261 -0.59 -0.091 -0.102 -0.24 -0.204 -0.20030340333092 -0.39297453817786 -0.7047 -0.9433 3062601 Maybridge4_000529 Cc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)c3CCCc31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I02 compound treatment -0.2 -0.211 -0.48 -0.308 -0.319 -0.75 -0.409 -0.40530340333092 -0.795163312740863 -1.1666 -0.9788 3178641 Maybridge4_000530 CCOC(=O)CSc1nnc(S)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I03 compound treatment 0.632 0.621 1.4 0.286 0.275 0.65 0.613 0.61669659666908 1.2098948706903 1.8805 0.9594 3178642 Maybridge4_000531 Cc1nc(cs1)c2cc(C#N)c(SCCNS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I04 compound treatment -0.583 -0.594 -1.34 -0.364 -0.375 -0.88 -0.404 -0.40030340333092 -0.785353830434448 -1.7354 -0.9721 1202864 Maybridge4_000532 Cc1ccc(cc1)C(=O)C2C(=O)N(C(=O)N(C2=O)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I05 compound treatment -0.077 -0.0882 -0.2 -0.055 -0.0656 -0.15 -0.217 -0.21330340333092 -0.418479192174539 -0.4454 -0.9122 1219965 Maybridge4_000533 Cc1nn(nc1C(=O)ON2C(=O)C3C4OC(C=C4)C3C2=O)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I06 compound treatment 0.313 0.302 0.68 1.2 1.19 2.55 1.367 1.37069659666908 2.28863876977206 3.1886 0.912 3062602 Maybridge4_000534 COc1ccc(/C=C\2/C(Oc3ccccc3C2=O)c4ccccc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I07 compound treatment -0.273 -0.284 -0.64 -0.2 -0.211 -0.5 -0.577 -0.57330340333092 -1.1247619182364 -1.3052 -0.9418 1277364 Maybridge4_000535 CCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1c2ccc(OC)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I08 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 0.006 0.00969659666908038 0.0190237186915567 -0.2896 -0.5833 1178381 Maybridge4_000536 Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)NCC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I09 compound treatment 0.615 0.604 1.36 0.2 0.189 0.45 0.629 0.63269659666908 1.24128521407083 1.7597 0.9285 1497959 Maybridge4_000537 CC(C)C1CCC(C)CC1NC(=O)c2cccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I10 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 0.378 0.38169659666908 0.74884920228881 0.6038 0.7405 1039563 Maybridge4_000538 Clc1ccc2oc(cc(=O)c2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I11 compound treatment -0.2 -0.211 -0.48 -0.091 -0.102 -0.24 -0.002 0.00169659666908038 0.00332854700129322 -0.4109 -0.7714 1035419 Maybridge4_000539 O=C(c1ccccc1)c2ccc(cc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I12 compound treatment 0.111 0.0998 0.23 0.077 0.0664 0.16 0.342 0.34569659666908 0.678220929682624 0.6117 0.8363 3178724 Maybridge4_000540 Sc1nn(c2ccc(Cl)cc2)c(=S)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I13 compound treatment 0.083 0.0718 0.16 -0.1 -0.111 -0.26 -0.018 -0.0143034033309196 -0.0280617963792338 -0.0729 -0.237 1060199 Maybridge4_000541 CNC(=O)c1cccc2C(=O)c3ccccc3-c21 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I14 compound treatment 0.308 0.297 0.67 0.545 0.534 1.26 4.167 4.17069659666908 3.31557675215565 3.0264 0.8387 3178725 Maybridge4_000542 NNC(=O)c1cc(n[nH]1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I15 compound treatment 1.0 0.989 2.23 0.0 -0.0106 -0.02 1.585 1.58869659666908 2.43879295061838 2.6805 0.8113 1005720 Maybridge4_000543 CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I16 compound treatment -0.357 -0.368 -0.83 -0.083 -0.0936 -0.22 -0.297 -0.29330340333092 -0.575430909077174 -0.9385 -0.908 1587057 Maybridge4_000544 COc1ccccc1C2CCN(Cc3cccc4ccccc34)CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I17 compound treatment 0.692 0.681 1.53 0.286 0.275 0.65 0.753 0.75669659666908 1.48456037526991 2.1172 0.9489 2075442 Maybridge4_000545 CN1[S+](c2ccccc2C(=O)O)c3cccc4cccc(C1=O)c34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I18 compound treatment -0.562 -0.573 -1.29 -1.0 -1.01 -2.38 -0.463 -0.45930340333092 -0.901105721650142 -2.6387 -0.9253 3178726 Maybridge4_000546 Nc1ccccc1SC(CC(=O)c2ccc(Br)cc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I19 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 -0.089 -0.0853034033309196 -0.167356445130322 0.1287 0.3979 1287387 Maybridge4_000547 OCC(O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I20 compound treatment -0.154 -0.165 -0.37 0.111 0.1 0.24 0.158 0.16169659666908 0.317231980806564 0.1046 0.1926 1441014 Maybridge4_000548 OC(=O)C1(CCCC2(CCC1)C(=O)O)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I21 compound treatment -0.6 -0.611 -1.38 0.1 0.0894 0.21 0.266 0.26969659666908 0.529116798625121 -0.3684 -0.2472 1343250 Maybridge4_000549 O=C1C(C2c3ccccc3Oc4ccccc24)C(=O)c5ccccc15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I22 compound treatment 1.071 1.06 2.31 0.636 0.625 1.47 0.791 0.79469659666908 1.55911244079866 3.0834 0.9784 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I23 mock treatment 0.143 0.132 0.3 -0.182 -0.193 -0.45 -0.132 -0.12830340333092 -0.251717992965489 -0.2353 -0.3939 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 I24 mock treatment 0.071 0.0598 0.13 0.077 0.0664 0.16 0.207 0.21069659666908 0.413364907409428 0.4067 0.8803 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J01 compound treatment 0.0 -0.0112 -0.03 -0.667 -0.678 -1.59 -0.648 -0.64430340333092 -1.26405656698749 -1.6646 -0.8182 3062642 Maybridge4_000551 COC(=O)C1CCC(=O)C(C1)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J02 compound treatment 0.267 0.256 0.58 0.727 0.716 1.69 1.932 1.93569659666908 2.63562644431012 2.8277 0.8889 1601179 Maybridge4_000552 Oc1ccc2ccccc2c1C3Nc4ccccc4-n5cccc35 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J03 compound treatment 0.167 0.156 0.35 0.091 0.0804 0.19 0.242 0.24569659666908 0.48203128355433 0.5903 0.9434 3062643 Maybridge4_000553 Cc1c(C)c(C)c(CN2CCCCC2)c(C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J04 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.625 0.62869659666908 1.2334376282257 0.819 0.6544 3062644 Maybridge4_000554 CC(=O)Nc1s/c(=N\c2ccc(C)c(C)c2)/n(C(=O)C)c1c3ccc4OCOc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J05 compound treatment 0.364 0.353 0.8 0.1 0.0894 0.21 0.462 0.46569659666908 0.913648505036577 1.1081 0.9013 1342204 Maybridge4_000555 O=S(=O)(N1CCCCC1)c2ccc(NC(=S)Nc3ccc4OCOc4c3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J06 compound treatment -0.091 -0.102 -0.23 -0.208 -0.219 -0.51 0.851 0.85469659666908 1.67682622847564 0.5383 0.3043 3062645 Maybridge4_000556 Clc1ccc(Cl)c(NC(=S)NC(=N)c2ccccc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J07 compound treatment -0.182 -0.193 -0.44 -0.3 -0.311 -0.73 -0.337 -0.33330340333092 -0.653906767528491 -1.0508 -0.9794 3178727 Maybridge4_000557 Oc1c(Cl)cc(Cl)cc1/C=N/c2ccc(CC3C(=O)Nc4ccccc34)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J08 compound treatment 0.273 0.262 0.59 0.333 0.322 0.76 0.291 0.29469659666908 0.578164210157194 1.1124 0.9919 3178728 Maybridge4_000558 CN1CCC2(C(C1)N=NN2c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N4CCOCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J09 compound treatment 0.8 0.789 1.78 0.364 0.353 0.83 0.424 0.42769659666908 0.839096439507825 1.991 0.9327 3062646 Maybridge4_000559 Cc1cc(C)c(C(=O)Nc2cccc(c2)C(F)(F)F)c3CC(C)(C)C(=O)c31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J10 compound treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 -0.123 -0.11930340333092 -0.234060924813942 -0.0405 -0.1339 1734956 Maybridge4_000560 Nc1nc2c(nnn2c3ccccc13)c4ccc(Br)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J11 compound treatment 0.545 0.534 1.2 0.6 0.589 1.39 0.501 0.50469659666908 0.990162467026612 2.0669 0.9909 3178729 Maybridge4_000561 Cc1c(C)c(C)c(C(O)c2ccccc2)c(C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J12 compound treatment 0.533 0.522 1.18 0.692 0.681 1.6 0.487 0.49069659666908 0.962695916568651 2.1604 0.978 3178730 Maybridge4_000562 COc1ccc(cc1)c2c(C#N)nnn2c3cc(cc(c3)C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J13 compound treatment -0.25 -0.261 -0.59 0.462 0.451 1.06 0.88 0.88369659666908 1.73372122585285 1.2742 0.602 1646858 Maybridge4_000563 CCN1C(C(CCC1=O)C(=O)O)c2ccc(OC)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J14 compound treatment -0.529 -0.54 -1.22 0.0 -0.0106 -0.02 0.157 0.16069659666908 0.315270084345281 -0.5353 -0.4255 1299644 Maybridge4_000564 Fc1cccc(NCCc2ccccn2)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J15 compound treatment 0.0 -0.0112 -0.03 0.3 0.289 0.68 0.303 0.30669659666908 0.60170696769259 0.7259 0.7986 3062647 Maybridge4_000565 CCOC(=S)SCc1c(C)c(C)c(C)c(C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J16 compound treatment -0.091 -0.102 -0.23 -0.182 -0.193 -0.45 -0.303 -0.29930340333092 -0.587202287844872 -0.7336 -0.9446 1536926 Maybridge4_000566 O=C(CC#N)NCc1cccs1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J17 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.169 0.17269659666908 0.338812841880676 0.4035 0.7859 3178731 Maybridge4_000567 Cc1onc(c1NC(=O)Nc2cccc(c2)C(F)(F)F)c3ccccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J18 compound treatment 0.273 0.262 0.59 -0.048 -0.0586 -0.14 0.9 0.90369659666908 1.7729591550785 1.2848 0.6857 1727398 Maybridge4_000568 CCc1cccc(C(C)C)c1NS(=O)(=O)c2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J19 compound treatment 0.385 0.374 0.84 0.8 0.789 1.86 3.151 3.15469659666908 3.08717579016279 3.3411 0.903 3062649 Maybridge4_000569 Nn1c(nc2ccccc2c1=O)C(=O)NCc3cccnc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J20 compound treatment 0.273 0.262 0.59 0.75 0.739 1.74 0.699 0.70269659666908 1.37861796636063 2.141 0.9322 3178732 Maybridge4_000570 CC1CCCCN1CCCNC(=O)Nc2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J21 compound treatment 0.467 0.456 1.03 -0.091 -0.102 -0.24 0.164 0.16769659666908 0.329003359574261 0.6452 0.5839 3062650 Maybridge4_000571 Clc1ccc(SCc2ccc(C#N)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J22 compound treatment 0.154 0.143 0.32 0.091 0.0804 0.19 -0.066 -0.0623034033309196 -0.122232826520815 0.2245 0.5714 3178733 Maybridge4_000572 CC1CN(CC(C)O1)c2ccc(NC(=O)c3ccco3)cc2C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J23 mock treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.201 -0.19730340333092 -0.387088848794012 -0.3708 -0.822 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 J24 mock treatment -0.267 -0.278 -0.63 -0.385 -0.396 -0.93 -0.006 -0.00230340333091962 -0.00451903884383854 -0.9019 -0.8037 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K01 compound treatment 1.462 1.45 2.68 1.5 1.49 2.83 2.274 2.27769659666908 2.79245292797906 4.794 0.9997 1258100 Maybridge4_000573 OC(=O)C1CC1C(=O)Nc2ccc(Oc3ccc(Cl)cc3C4CCCCC4)nc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K02 compound treatment -0.25 -0.261 -0.59 -0.083 -0.0936 -0.22 -0.286 -0.28230340333092 -0.553850048003061 -0.7868 -0.9392 3062651 Maybridge4_000574 CCOC(=O)CCSc1nnc(S)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K03 compound treatment -0.8 -0.811 -1.83 -1.462 -1.47 -3.46 -1.991 -1.98730340333092 -3.89888351449047 -5.3067 -0.9602 1465836 Maybridge4_000575 Fc1ccc(COc2ccc(cc2)C(=O)CSc3ccccn3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K04 compound treatment 0.308 0.297 0.67 0.286 0.275 0.65 0.242 0.24569659666908 0.48203128355433 1.0387 0.9904 1182542 Maybridge4_000576 CC1(CC2(C)CC3(C)C1)CC(C2)(C3)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K05 compound treatment 0.057 0.0458 0.1 0.364 0.353 0.83 0.537 0.54069659666908 1.0607907396328 1.1521 0.8523 3178734 Maybridge4_000577 OC1CCCCCCCCCCC1CCC#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K06 compound treatment 0.154 0.143 0.32 0.455 0.444 1.05 0.102 0.10569659666908 0.207365778974719 0.9092 0.8166 3062652 Maybridge4_000578 CC(C)CCNC(=O)Oc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K07 compound treatment 0.538 0.527 1.19 -0.417 -0.428 -1.01 1.156 1.15969659666908 2.11714281065163 1.3272 0.5051 3178735 Maybridge4_000579 COc1ccc(OC)c2c(=O)cc(oc12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K08 compound treatment -0.333 -0.344 -0.78 -0.692 -0.703 -1.65 -0.733 -0.72930340333092 -1.43081776619654 -2.2282 -0.9606 1674875 Maybridge4_000580 COc1ccccc1C2CCN(CC2)C(=O)c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K09 compound treatment 0.5 0.489 1.1 0.125 0.114 0.27 -0.128 -0.12430340333092 -0.243870407120357 0.6507 0.5609 3178736 Maybridge4_000581 CC1(C)C2CCC1(C)C(C2)NC(=O)c3cccc(c3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K10 compound treatment 0.0 -0.0112 -0.03 -1.053 -1.06 -2.5 0.378 0.38169659666908 0.74884920228881 -1.0268 -0.3931 1672849 Maybridge4_000582 Cc1onc(c1C(=O)N2CC(C2)Oc3ccc(Cl)cc3)c4c(F)cccc4Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K11 compound treatment 0.063 0.0518 0.12 -0.083 -0.0936 -0.22 -0.031 -0.0273034033309196 -0.053566450375912 -0.0906 -0.3554 3062653 Maybridge4_000583 Cc1cc(n[nH]c1=O)c2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K12 compound treatment 0.313 0.302 0.68 0.643 0.632 1.49 0.704 0.70769659666908 1.38842744866705 2.0534 0.957 3062654 Maybridge4_000584 Sc1nc(c2ccccc2)n(n1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K13 compound treatment 0.615 0.604 1.36 0.692 0.681 1.6 1.348 1.35169659666908 2.27435291189046 3.0244 0.9764 1267527 Maybridge4_000585 CC(C)CCNC(=O)c1cccc2C(=O)c3ccccc3-c21 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K14 compound treatment 0.357 0.346 0.78 0.083 0.0724 0.17 0.435 0.43869659666908 0.860677300581938 1.0453 0.8907 3062655 Maybridge4_000586 O=C1C(CCCC1c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K15 compound treatment 0.833 0.822 1.85 0.727 0.716 1.69 -0.238 -0.23430340333092 -0.45967901786148 1.7771 0.698 3178737 Maybridge4_000587 Cc1c(cnc2ccccc12)c3nnnn3c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K16 compound treatment 0.154 0.143 0.32 0.286 0.275 0.65 0.453 0.45669659666908 0.895991436885031 1.0772 0.9354 1175626 Maybridge4_000588 Cc1ccc(cc1)C(=O)OC2CN3CCC2CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K17 compound treatment 0.07 0.0588 0.13 0.882 0.871 2.05 2.158 2.16169659666908 2.7426786597492 2.8436 0.8298 3178738 Maybridge4_000589 CN1[S+](c2ccccc2C1=O)c3cccc4cccc(C(=O)O)c34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K18 compound treatment 0.385 0.374 0.84 -0.333 -0.344 -0.81 0.03 0.0336965966690804 0.0661092337623473 0.058 0.0496 3178739 Maybridge4_000590 CC1(C)C2CCC1(C)c3nn(c(c23)C(F)(F)F)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K19 compound treatment -0.133 -0.144 -0.32 -0.211 -0.222 -0.52 -0.157 -0.15330340333092 -0.300765404497562 -0.6622 -0.9682 1361703 Maybridge4_000591 CCOC(Cn1c2ccccc2c3ccccc13)OCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K20 compound treatment 1.143 1.13 2.39 0.923 0.912 2.15 0.768 0.77169659666908 1.51398882218916 3.4919 0.9837 1031191 Maybridge4_000592 OC(=O)C1C(C2CCC1C2)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K21 compound treatment 0.231 0.22 0.5 0.733 0.722 1.7 0.032 0.0356965966690804 0.0700330266849132 1.3077 0.7381 1224135 Maybridge4_000593 Cn1c(nc2ccccc12)C(C#N)C(=O)c3ccccc3I 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K22 compound treatment 0.143 0.132 0.3 0.375 0.364 0.86 0.28 0.28369659666908 0.556583349083082 0.9879 0.9281 1062658 Maybridge4_000594 CCOC(=O)C1C(C2c3ccccc3C1c4ccccc24)C(=O)OCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K23 mock treatment 0.056 0.0448 0.1 0.308 0.297 0.7 0.292 0.29569659666908 0.580126106618477 0.7972 0.8718 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 K24 mock treatment 0.125 0.114 0.26 -0.067 -0.0776 -0.18 -0.178 -0.17430340333092 -0.341965230184504 -0.1547 -0.3327 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L01 compound treatment -0.6 -0.611 -1.38 0.688 0.677 1.59 0.742 0.74569659666908 1.4629795141958 0.9694 0.378 3062656 Maybridge4_000595 CCCCN(C(C)C)S(=O)(=O)c1ccc(C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L02 compound treatment -1.094 -1.11 -2.49 -2.038 -2.05 -4.82 -2.143 -2.13930340333092 -4.19709177660548 -6.6438 -0.9686 3178740 Maybridge4_000596 FC(F)(F)c1cccc(c1)/C(=C/C=C/c2ccccc2)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L03 compound treatment -0.667 -0.678 -1.53 -0.4 -0.411 -0.97 -1.18 -1.17630340333092 -2.30778548439001 -2.7726 -0.9457 3062657 Maybridge4_000597 O=C1NC(=O)C(=CC2CCC=CC2)C(=O)N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L04 compound treatment 0.364 0.353 0.8 0.368 0.357 0.84 -0.025 -0.0213034033309196 -0.0417950716082144 0.9205 0.7948 1174872 Maybridge4_000598 Fc1cccc(F)c1C(=O)Nc2cccc(NC(=O)c3c(F)cccc3F)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L05 compound treatment 1.944 1.93 3.01 1.409 1.4 2.75 2.942 2.94569659666908 3.02754539486026 5.0764 0.9991 3178741 Maybridge4_000599 COc1ccc(CC/N=C/c2ccc3OCOc3c2)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L06 compound treatment 0.438 0.427 0.96 0.286 0.275 0.65 0.63 0.63369659666908 1.24324711053211 1.6473 0.9688 3062658 Maybridge4_000600 FC(F)(F)c1cc(C#CCN2CCCCC2)cc(c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L07 compound treatment 0.071 0.0598 0.13 0.214 0.203 0.48 0.482 0.48569659666908 0.952886434262236 0.9043 0.8414 3178820 Maybridge4_000601 CC(C)NC(=S)N1CCCN2C1c3ccccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L08 compound treatment -0.187 -0.198 -0.45 -0.333 -0.344 -0.81 0.062 0.0656965966690804 0.128889920523401 -0.6501 -0.6972 3062659 Maybridge4_000602 FC(F)(F)c1cccc(c1C(=O)OCC(=O)c2ccc(Cl)cc2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L09 compound treatment 0.263 0.252 0.57 0.188 0.177 0.42 0.046 0.0496965966690804 0.0974995771428743 0.625 0.8787 1236762 Maybridge4_000603 S=C(Nc1ccccc1)Nc2ccccc2n3cccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L10 compound treatment 0.227 0.216 0.49 0.625 0.614 1.45 0.45 0.45369659666908 0.890105747501182 1.6293 0.9227 3062660 Maybridge4_000604 COc1ccc(OC)c(c1)S(=O)(=O)c2ccc(Br)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L11 compound treatment 0.353 0.342 0.77 0.2 0.189 0.45 0.623 0.62669659666908 1.22951383530313 1.412 0.9302 1138158 Maybridge4_000605 COc1ccc(OCCC(=O)NN)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L12 compound treatment -0.562 -0.573 -1.29 -0.267 -0.278 -0.65 -0.4 -0.39630340333092 -0.777506244589317 -1.5718 -0.9566 3062661 Maybridge4_000606 CN(C)C(=O)c1c(C)onc1c2c(Cl)cccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L13 compound treatment -2.304 -2.32 -5.22 -2.579 -2.59 -6.09 -2.536 -2.53230340333092 -4.96811708588967 -9.3984 -0.9961 3178821 Maybridge4_000607 OC(Cc1ccccc1)(c2ccccc2)c3ccccc3/N=C/c4ccc5OCOc5c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L14 compound treatment -0.385 -0.396 -0.89 -1.647 -1.66 -3.9 -1.851 -1.84730340333092 -3.62421800991086 -4.8594 -0.9002 3178822 Maybridge4_000608 Fc1cccc(N(Cc2cccnc2)C(=S)Nc3ccc(Cl)c(Cl)c3)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L15 compound treatment 0.333 0.322 0.73 0.4 0.389 0.92 0.668 0.67169659666908 1.31779917606086 1.7086 0.9701 3062708 Maybridge4_000609 Cc1c(C)c(C)c(CSc2ccccn2)c(C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L16 compound treatment 0.188 0.177 0.4 0.611 0.6 1.41 0.549 0.55269659666908 1.08433349716819 1.6717 0.9161 3062709 Maybridge4_000610 CC(C)NC(=O)NCc1c(F)cccc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L17 compound treatment -1.211 -1.22 -2.75 -0.792 -0.803 -1.89 -1.181 -1.17730340333092 -2.30974738085129 -4.0141 -0.9885 3062710 Maybridge4_000611 Cc1c(C)c(C)c(C(=O)/C=N/N)c(C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L18 compound treatment 0.4 0.389 0.88 0.467 0.456 1.07 0.379 0.38269659666908 0.750811098750093 1.5594 0.9893 3062711 Maybridge4_000612 CCc1cccc(C(C)C)c1NC(=O)Nc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L19 compound treatment 0.357 0.346 0.78 0.357 0.346 0.81 -0.857 -0.85330340333092 -1.67409292739562 -0.046 -0.0228 3062712 Maybridge4_000613 COc1ccc(NC(=S)NCCCC2C=NN=C2O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L20 compound treatment -1.619 -1.63 -3.67 -1.333 -1.34 -3.16 -1.327 -1.32330340333092 -2.5961842641986 -5.4452 -0.9903 3062713 Maybridge4_000614 CC(C)(C)C1=C(C#N)C(C(=C(NC(=O)NC(=O)c2c(F)cccc2Cl)O1)C#N)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L21 compound treatment 0.941 0.93 2.1 0.947 0.936 2.2 0.866 0.86969659666908 1.70625467539488 3.467 0.9944 1309274 Maybridge4_000615 Cc1cc(C)c(C(=O)Nc2ccc(C)c(C)c2)c(CC(C)(C)C(=O)O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L22 compound treatment 0.368 0.357 0.8 0.533 0.522 1.23 0.296 0.29969659666908 0.587973692463609 1.5134 0.9566 3178823 Maybridge4_000616 OCC(CO)(CO)NC(=S)Nc1cc(Cl)cc(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L23 mock treatment -0.105 -0.116 -0.26 -0.187 -0.198 -0.46 -0.036 -0.0323034033309196 -0.0633759326823267 -0.4561 -0.849 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 L24 mock treatment -0.125 -0.136 -0.31 0.143 0.132 0.31 -0.012 -0.00830340333091962 -0.0162904176115362 -0.0068 -0.0155 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M01 compound treatment -0.562 -0.573 -1.29 0.636 0.625 1.47 1.679 1.68269659666908 2.49665841086709 1.545 0.4869 1443995 Maybridge4_000617 CCCc1ccc(Oc2ccc(NC(=O)C3CC3C(=O)O)cn2)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M02 compound treatment 0.563 0.552 1.24 1.429 1.42 2.77 0.895 0.89869659666908 1.76314967277209 3.3357 0.9499 2105374 Maybridge4_000618 Oc1ccc(cc1)C(C#N)N2CCN(CC2)C(C#N)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M03 compound treatment -0.357 -0.368 -0.83 -0.583 -0.594 -1.4 -0.51 -0.50630340333092 -0.99331485533044 -1.8588 -0.9763 1235908 Maybridge4_000619 Cc1nc(cs1)c2cc(C#N)c(SCCC(=O)OC(C)(C)C)nc2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M04 compound treatment -0.385 -0.396 -0.89 -0.364 -0.375 -0.88 -0.398 -0.39430340333092 -0.773582451666751 -1.471 -0.998 1332220 Maybridge4_000620 COc1ccc(cc1)C(=O)NC2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M05 compound treatment -0.455 -0.466 -1.05 -0.179 -0.19 -0.45 -0.52 -0.51630340333092 -1.01293381994327 -1.449 -0.9494 3178824 Maybridge4_000621 CN1C2CCC1CC(C2)NC(=O)Cc3ccccc3F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M06 compound treatment -0.063 -0.0742 -0.17 0.182 0.171 0.4 0.117 0.12069659666908 0.236794225893963 0.273 0.5497 3062715 Maybridge4_000622 CCNC(=O)Oc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M07 compound treatment -1.231 -1.24 -2.8 -1.545 -1.56 -3.66 -1.775 -1.77130340333092 -3.47511387885336 -5.7357 -0.9938 3062716 Maybridge4_000623 CN(C)/C=C/C(=O)c1c(O)cc(C)oc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M08 compound treatment 0.25 0.239 0.54 0.2 0.189 0.45 0.258 0.26169659666908 0.513421626934857 0.8645 0.9969 1250275 Maybridge4_000624 COc1ccccc1C2CCN(CC2)C(=O)C3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M09 compound treatment 0.571 0.56 1.26 -0.1 -0.111 -0.26 -0.02 -0.0163034033309196 -0.0319855893017997 0.5599 0.4344 1731106 Maybridge4_000625 COc1ccc(Br)cc1COC(=O)C2c3ccccc3Oc4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M10 compound treatment 0.571 0.56 1.26 0.2 0.189 0.45 0.281 0.28469659666908 0.558545245544365 1.3083 0.9022 1917572 Maybridge4_000626 CCOc1ccc2[nH]c(SCc3c(F)c(F)c(F)c(F)c3F)nc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M11 compound treatment 0.167 0.156 0.35 0.091 0.0804 0.19 0.223 0.22669659666908 0.444755250789955 0.5688 0.952 1003070 Maybridge4_000627 Cc1ccc(cc1)S(=O)(=O)c2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M12 compound treatment -0.143 -0.154 -0.35 -0.154 -0.165 -0.39 -0.157 -0.15330340333092 -0.300765404497562 -0.5978 -0.9948 3062717 Maybridge4_000628 CSc1nc2c(=S)[nH]c(=S)[nH]c2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M13 compound treatment 0.529 0.518 1.17 0.25 0.239 0.56 0.417 0.42069659666908 0.825363164278845 1.4756 0.9604 3062718 Maybridge4_000629 O/N=C(/C(=N/O)/c1ccccc1)\c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M14 compound treatment 0.133 0.122 0.27 0.636 0.625 1.47 0.513 0.51669659666908 1.01370522456201 1.5933 0.8814 1781230 Maybridge4_000630 CCOC(=O)CNc1n[nH]c(=O)[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M15 compound treatment 0.182 0.171 0.39 0.111 0.1 0.24 0.031 0.0346965966690804 0.0680711302236302 0.398 0.8712 3062719 Maybridge4_000631 Cc1cc(C)nc(S/C=C/C(=O)c2ccc(Cl)cc2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M16 compound treatment -0.846 -0.857 -1.93 -0.545 -0.556 -1.31 -0.553 -0.54930340333092 -1.07767640316561 -2.4923 -0.9699 1718236 Maybridge4_000632 Cn1c(=O)cc(N2CCOCC2)c3c(=O)n(c4ccccc4)c(=O)n(c5ccccc5)c13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M17 compound treatment 0.083 0.0718 0.16 0.077 0.0664 0.16 0.161 0.16469659666908 0.323117670190412 0.3702 0.9403 3178825 Maybridge4_000633 CC(=O)NC1=NN(C(N1C(=O)C)c2cccc3ccccc23)C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M18 compound treatment -0.035 -0.0462 -0.1 0.2 0.189 0.45 0.592 0.59569659666908 1.16869504500336 0.8719 0.6947 1286292 Maybridge4_000634 O=C(NC(C(=O)c1ccccc1)n2cnccc2=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M19 compound treatment 0.429 0.418 0.94 0.455 0.444 1.05 0.42 0.42369659666908 0.831248853662694 1.6273 0.9957 1171458 Maybridge4_000635 OC(COCc1ccccc1)Cn2c3ccccc3c4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M20 compound treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 0.207 0.21069659666908 0.413364907409428 0.059 0.1172 3062720 Maybridge4_000636 C/S(=N\S(=O)(=O)c1ccc(C)cc1)/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M21 compound treatment -0.706 -0.717 -1.62 -0.273 -0.284 -0.67 -0.309 -0.30530340333092 -0.598973666612569 -1.6643 -0.9003 1311339 Maybridge4_000637 O=C(C(C#N)c1nc2ccccc2[nH]1)c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M22 compound treatment 0.4 0.389 0.88 0.2 0.189 0.45 0.332 0.33569659666908 0.658601965069795 1.1435 0.9663 1645478 Maybridge4_000638 COC(=O)C1C([C@H]2c3ccccc3[C@@H]1c4ccccc24)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M23 mock treatment 0.182 0.171 0.39 -0.1 -0.111 -0.26 0.0 0.00369659666908038 0.0072523399238591 0.0763 0.1642 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 M24 mock treatment -0.071 -0.0822 -0.19 0.154 0.143 0.34 0.079 0.0826965966690804 0.162242160365211 0.1815 0.4346 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N01 compound treatment 0.889 0.878 1.98 0.467 0.456 1.07 1.025 1.02869659666908 1.99427675494017 2.9137 0.9688 1273203 Maybridge4_000639 CN(C)CC1(CC(=O)O)CCCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N02 compound treatment 0.375 0.364 0.82 -0.182 -0.193 -0.45 2.076 2.07969659666908 2.70547060795891 1.7739 0.6196 3178826 Maybridge4_000640 NN/C(=N/S(=O)(=O)c1ccccc1)/N2CCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N03 compound treatment -0.667 -0.678 -1.53 -0.6 -0.611 -1.44 -0.946 -0.94230340333092 -1.8487017124498 -2.7792 -0.994 3062722 Maybridge4_000641 O=C1NC(=O)C(=C/C=C/c2ccccc2)C(=O)N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N04 compound treatment 0.143 0.132 0.3 0.0 -0.0106 -0.02 0.551 0.55469659666908 1.08825729009076 0.7855 0.6961 1678177 Maybridge4_000642 COc1cccc(OC)c1C(=O)Nc2ccccc2NC(=O)c3c(OC)cccc3OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N05 compound treatment 0.077 0.0658 0.15 0.167 0.156 0.37 0.167 0.17069659666908 0.33488904895811 0.4915 0.9466 1073885 Maybridge4_000643 CCOc1ccc(CCC(=O)O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N06 compound treatment 0.273 0.262 0.59 0.417 0.406 0.96 0.436 0.43969659666908 0.862639197043221 1.3908 0.9818 3178827 Maybridge4_000644 CS/C(=N\S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N07 compound treatment -0.385 -0.396 -0.89 -0.3 -0.311 -0.73 -0.294 -0.29030340333092 -0.569545219693325 -1.2662 -0.9841 3062723 Maybridge4_000645 Oc1noc(O)c1c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N08 compound treatment -0.364 -0.375 -0.85 -0.375 -0.386 -0.91 -0.486 -0.48230340333092 -0.946229340259649 -1.5582 -0.9989 3062724 Maybridge4_000646 NC(=S)NC1CC2CC1C=C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N09 compound treatment -0.357 -0.368 -0.83 0.0 -0.0106 -0.02 -0.089 -0.0853034033309196 -0.167356445130322 -0.5901 -0.6968 3178828 Maybridge4_000647 CCNc1cc(N)[n+](CC)c2[nH]nc(N)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N10 compound treatment 0.083 0.0718 0.16 0.1 0.0894 0.21 0.233 0.23669659666908 0.464374215402784 0.483 0.903 1512370 Maybridge4_000648 COc1ccc(cc1CN2CCOCC2)c3cc(c4ccccc4)c(nn3)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N11 compound treatment -0.455 -0.466 -1.05 -0.4 -0.411 -0.97 -0.526 -0.52230340333092 -1.02470519871097 -1.7559 -0.9994 1288584 Maybridge4_000649 S=C(NC1CC2CC1C=C2)N(CCC#N)Cc3cccnc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N12 compound treatment -0.071 -0.0822 -0.19 0.154 0.143 0.34 0.061 0.0646965966690804 0.126928024062118 0.1611 0.3976 3178829 Maybridge4_000650 CC(=O)NCc1c(F)cccc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N13 compound treatment -0.176 -0.187 -0.42 0.833 0.822 1.93 1.77 1.77369659666908 2.54928005504579 2.3453 0.7265 1566685 Maybridge4_000651 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(SC)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N14 compound treatment 1.0 0.989 2.23 -0.5 -0.511 -1.2 0.287 0.29069659666908 0.570316624312063 0.9226 0.3555 3062725 Maybridge4_000652 Fc1cccc(Cl)c1CSc2ccccc2C3=NCCCN3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N15 compound treatment -0.583 -0.594 -1.34 -0.7 -0.711 -1.67 -1.509 -1.50530340333092 -2.9532494201521 -3.4434 -0.9439 3178830 Maybridge4_000653 Cc1c(C)c(C)c(CSC2=NCCS2)c(C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N16 compound treatment 0.077 0.0658 0.15 0.1 0.0894 0.21 0.094 0.0976965966690804 0.191670607284455 0.3178 0.9901 3062726 Maybridge4_000654 Clc1cc(C[n+]2ccccc2)c3OCOCc3c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N17 compound treatment 0.125 0.114 0.26 0.1 0.0894 0.21 0.218 0.22169659666908 0.43494576848354 0.5207 0.9518 3062727 Maybridge4_000655 Cn1c(S)nnc1CC#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N18 compound treatment 0.0 -0.0112 -0.03 -0.25 -0.261 -0.61 0.049 0.0526965966690804 0.103385266526723 -0.3088 -0.4963 3178831 Maybridge4_000656 CC1CC(C)CN(C1)S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N19 compound treatment 0.455 0.444 1.0 0.8 0.789 1.86 2.281 2.28469659666908 2.79535565618494 3.2637 0.932 3178832 Maybridge4_000657 N#Cc1cccc(CSc2nnc(SCc3cccc(C#N)c3)s2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N20 compound treatment 0.1 0.0888 0.2 0.444 0.433 1.02 0.555 0.55869659666908 1.09610487593589 1.3371 0.8853 3062728 Maybridge4_000658 CC1(C)ON(C(=N1)NS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N21 compound treatment 0.214 0.203 0.46 -0.308 -0.319 -0.75 0.059 0.0626965966690804 0.123004231139553 -0.0977 -0.1102 3178833 Maybridge4_000659 CC1N=C(SCC#N)N2C(C)N=C(SCC#N)N12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N22 compound treatment 0.308 0.297 0.67 0.0 -0.0106 -0.02 -0.322 -0.31830340333092 -0.624478320609247 0.0114 0.0124 1490971 Maybridge4_000660 Nc1ccccc1C(=O)NCc2c(F)cccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N23 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.044 -0.0403034033309196 -0.0790711043725902 -0.0746 -0.8606 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 N24 mock treatment -0.176 -0.187 -0.42 -0.143 -0.154 -0.36 0.036 0.0396965966690804 0.0778806125300449 -0.4072 -0.726 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O01 compound treatment 0.538 0.527 1.19 0.286 0.275 0.65 1.195 1.19869659666908 2.15111146288922 2.3016 0.9058 3178834 Maybridge4_000661 COc1ccccc1C2OC(=O)C[C@H]2C(=O)Oc3cccc(c3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O02 compound treatment -1.231 -1.24 -2.8 -0.083 -0.0936 -0.22 -0.693 -0.68930340333092 -1.35234190774522 -2.5244 -0.8098 3178835 Maybridge4_000662 FC(F)(F)c1cc(NC(=S)NCCN2CCNC2=O)cc(c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O03 compound treatment 0.333 0.322 0.73 0.364 0.353 0.83 0.433 0.43669659666908 0.856753507659372 1.3935 0.9975 1251917 Maybridge4_000663 Cc1ccc(OC(C)(C)C(=O)Nc2ccc(Oc3ccc(F)cc3F)nc2)c4CCCc41 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O04 compound treatment -0.083 -0.0942 -0.21 -0.333 -0.344 -0.81 -0.458 -0.45430340333092 -0.891296239343727 -1.1038 -0.9034 3178836 Maybridge4_000664 Cc1ccccc1NC2=NCC(C)(C)S2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O05 compound treatment 0.102 0.0908 0.2 0.45 0.439 1.03 0.835 0.83869659666908 1.64543588509511 1.665 0.8521 1342095 Maybridge4_000665 NC(=O)C1c2ccccc2Oc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O06 compound treatment 0.294 0.283 0.64 0.333 0.322 0.76 0.022 0.0256965966690804 0.0504140620720838 0.8351 0.8417 3178916 Maybridge4_000666 CC(C)(C)NC(=O)Oc1ccc(Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O07 compound treatment 0.353 0.342 0.77 0.353 0.342 0.81 -0.235 -0.23130340333092 -0.453793328477632 0.6479 0.5384 1101019 Maybridge4_000667 CC(C)(C)c1cc(c2oc(cc(=O)c2c1)C(=O)O)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O08 compound treatment 0.25 0.239 0.54 -0.067 -0.0776 -0.18 0.079 0.0826965966690804 0.162242160365211 0.2991 0.506 1485865 Maybridge4_000668 Clc1ccc(OC2CN(C2)C(=O)NCC=C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O09 compound treatment -0.067 -0.0782 -0.18 0.467 0.456 1.07 0.441 0.44469659666908 0.872448679349635 1.0219 0.7327 3178917 Maybridge4_000669 O=C(Oc1ccc2ccccc2c1)C3c4ccccc4Oc5ccccc35 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O10 compound treatment 0.0 -0.0112 -0.03 -0.154 -0.165 -0.39 0.021 0.0246965966690804 0.0484521656108008 -0.2101 -0.5373 1074403 Maybridge4_000670 C1CCC(CC1)Nc2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O11 compound treatment -1.529 -1.54 -3.47 -1.187 -1.2 -2.82 -2.061 -2.05730340333092 -4.03621626678028 -5.9612 -0.9897 1171317 Maybridge4_000671 COc1cc(OC)cc(c1)C(C)(C)OC(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O12 compound treatment 0.529 0.518 1.17 0.333 0.322 0.76 0.867 0.87069659666908 1.70821657185617 2.098 0.9521 1302360 Maybridge4_000672 OC(=O)Cc1cncc(Br)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O13 compound treatment 0.857 0.846 1.91 1.538 1.53 2.86 1.137 1.14069659666908 2.10018223610964 3.9652 0.9842 3063089 Maybridge4_000673 C/C(=N\O)/c1c(O)c2ccccc2n(C)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O14 compound treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 0.098 0.10169659666908 0.199518193129587 0.3466 0.7362 1915396 Maybridge4_000674 CC1(C)OC2C(CO)OC(C2O1)n3cnc4c(=O)[nH]cnc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O15 compound treatment 0.273 0.262 0.59 0.4 0.389 0.92 0.49 0.49369659666908 0.968581605952499 1.4289 0.98 1665055 Maybridge4_000675 CC(=O)OCc1ccccc1Sc2ccccc2C(=O)NCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O16 compound treatment -0.083 -0.0942 -0.21 0.182 0.171 0.4 0.092 0.0956965966690804 0.18774681436189 0.2187 0.4436 3063091 Maybridge4_000676 CN1C(=O)/C(=C\NCc2ccccc2)/C(=O)c3c1n(C)c(=O)n(C)c3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O17 compound treatment 0.571 0.56 1.26 0.615 0.604 1.42 0.706 0.70969659666908 1.39235124158961 2.3533 0.9987 3178918 Maybridge4_000677 COC(=O)c1cc(=O)nc2O[C@@H]3C(O)[C@@H](CO)OC3n21 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O18 compound treatment -0.048 -0.0592 -0.13 0.417 0.406 0.96 0.481 0.48469659666908 0.950924537800953 1.024 0.7557 1458724 Maybridge4_000678 OC(=O)CCC1(CC2CC3CC(O)(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O19 compound treatment -0.267 -0.278 -0.63 -0.077 -0.0876 -0.21 0.285 0.28869659666908 0.566392831389497 -0.154 -0.177 3178919 Maybridge4_000679 CCn1c2ccc(Cl)cc2c3cc(Cl)ccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O20 compound treatment 0.263 0.252 0.57 0.6 0.589 1.39 0.741 0.74469659666908 1.46101761773452 1.9718 0.9422 1547077 Maybridge4_000680 Cc1ccc(cc1)S(=O)(=O)N=S(Cc2ccccc2)Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O21 compound treatment 0.133 0.122 0.27 0.167 0.156 0.37 -0.007 -0.00330340333091962 -0.00648093530512148 0.3672 0.7998 3063093 Maybridge4_000681 CC(C)(C)c1ccc(=O)[nH]n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O22 compound treatment 0.071 0.0598 0.13 0.118 0.107 0.25 0.445 0.44869659666908 0.880296265194767 0.732 0.7907 3178920 Maybridge4_000682 Brc1ccc(NC(=O)N2NC(=O)[C@H]([C@@H]2c3ccccc3)c4ccccc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O23 mock treatment 0.111 0.0998 0.23 0.125 0.114 0.27 0.153 0.15669659666908 0.307422498500149 0.4628 0.9922 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 O24 mock treatment -0.056 -0.0672 -0.15 0.0 -0.0106 -0.02 -0.035 -0.0313034033309196 -0.0614140362210438 -0.1372 -0.8304 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P01 compound treatment 0.526 0.515 1.16 0.556 0.545 1.28 0.663 0.66669659666908 1.30798969375445 2.1659 0.9987 3063094 Maybridge4_000683 COC(=O)/C=C/c1cn(C2OCC(CO)C2O)c(=O)[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P02 compound treatment 0.421 0.41 0.92 -0.071 -0.0816 -0.19 0.124 0.12769659666908 0.250527501122944 0.5672 0.581 3178921 Maybridge4_000684 NNC(=O)CS(=O)Cc1cccc(c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P03 compound treatment 0.375 0.364 0.82 0.133 0.122 0.29 0.274 0.27769659666908 0.544811970315385 0.9543 0.9303 3063095 Maybridge4_000685 O=C1NC(=O)C(=Cc2cccc3ccccc23)C(=O)N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P04 compound treatment -0.867 -0.878 -1.98 -1.267 -1.28 -3.01 -0.841 -0.83730340333092 -1.64270258401509 -3.8265 -0.9673 3178922 Maybridge4_000686 O/N=C/c1ccc(o1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P05 compound treatment 0.4 0.389 0.88 0.692 0.681 1.6 0.812 0.81569659666908 1.60031226648561 2.3555 0.9698 1352669 Maybridge4_000687 COc1cccc(NC(=S)NC(Cc2ccccc2)c3ccccc3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P06 compound treatment 0.214 0.203 0.46 0.214 0.203 0.48 -0.178 -0.17430340333092 -0.341965230184504 0.3428 0.4602 1145524 Maybridge4_000688 Clc1ccc(Cl)c(NC(=S)Nc2ccc(nc2)N3CCOCC3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P07 compound treatment -0.133 -0.144 -0.32 -0.462 -0.473 -1.11 0.152 0.15569659666908 0.305460602038866 -0.6531 -0.5452 1152510 Maybridge4_000689 COc1ccc(CSC2=C(C#N)C(=O)NC3(CCCCC3)S2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P08 compound treatment 0.545 0.534 1.2 0.083 0.0724 0.17 0.891 0.89469659666908 1.75530208692696 1.8065 0.8462 3063149 Maybridge4_000690 Clc1ccccc1NC(=O)CC2SC(=NC2=O)NC3CC4CC3C=C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P09 compound treatment 0.222 0.211 0.48 0.0 -0.0106 -0.02 0.731 0.73469659666908 1.44139865312169 1.0922 0.7195 3178923 Maybridge4_000691 CCNc1cc(N)[n+](CC)c2[nH]nc(/N=C/c3cc(Cl)cc(Cl)c3O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P10 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.052 0.0556965966690804 0.109270955910572 0.0342 0.2975 3063150 Maybridge4_000692 N/C(=N\O)/CN1CCCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P11 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 0.152 0.15569659666908 0.305460602038866 -0.1242 -0.2132 1138088 Maybridge4_000693 S=C(NC1CC2CC1C=C2)N(CCC#N)CC3CCCO3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P12 compound treatment 0.563 0.552 1.24 0.714 0.703 1.65 0.611 0.61469659666908 1.20597107776774 2.3698 0.9891 3063152 Maybridge4_000694 Fc1cccc(Cl)c1CSC2=NCCN2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P13 compound treatment 0.688 0.677 1.53 0.313 0.302 0.71 2.495 2.49869659666908 2.87906304784484 2.9538 0.8857 1637772 Maybridge4_000695 Cc1onc(c1C(=O)N2CCCN3C2c4ccccc4C3=O)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P14 compound treatment 0.667 0.656 1.48 0.813 0.802 1.89 0.751 0.75469659666908 1.48063658234735 2.7982 0.993 3063153 Maybridge4_000696 Nn1c(nc2ccccc2c1=O)C(=O)N3CCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P15 compound treatment 0.267 0.256 0.58 0.357 0.346 0.81 -0.787 -0.78330340333092 -1.53676017510581 -0.0838 -0.0457 1322891 Maybridge4_000697 CCOC(=O)CCc1ccc(OCc2c(C)c(C)c(C)c(C)c2C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P16 compound treatment -0.5 -0.511 -1.15 -0.2 -0.211 -0.5 -0.215 -0.21130340333092 -0.414555399251973 -1.1906 -0.9013 3063154 Maybridge4_000698 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NCCCN2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P17 compound treatment 0.067 0.0558 0.13 -0.071 -0.0816 -0.19 0.306 0.30969659666908 0.607592657076439 0.3126 0.4814 1180785 Maybridge4_000699 Cc1c(C)c(C)c(C(=O)CCc2cccc(NC(=O)C3CCC3)c2)c(C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P18 compound treatment 0.429 0.418 0.94 0.357 0.346 0.81 -0.021 -0.0173034033309196 -0.0339474857630826 0.9947 0.7983 3063155 Maybridge4_000700 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NC(=N)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P19 compound treatment -0.889 -0.9 -2.03 -1.846 -1.86 -4.37 -0.753 -0.74930340333092 -1.47005569542219 -4.5418 -0.902 3178924 Maybridge4_000701 N/C(=N\O)/Cc1nc(cs1)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P20 compound treatment -0.059 -0.0702 -0.16 -0.263 -0.274 -0.64 0.447 0.45069659666908 0.884220058117333 0.0476 0.0431 3063157 Maybridge4_000702 Cc1nnsc1C(=O)NC(=O)Nc2cc(Cl)cc(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P21 compound treatment -1.2 -1.21 -2.73 -0.667 -0.678 -1.59 -0.127 -0.12330340333092 -0.241908510659074 -2.6361 -0.8314 3178925 Maybridge4_000703 CC1(C)NN(C(=N1)S)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P22 compound treatment 0.143 0.132 0.3 0.385 0.374 0.88 -0.082 -0.0783034033309196 -0.153623169901342 0.5914 0.6277 3063158 Maybridge4_000704 CSc1nc(nc(SC)c1Cl)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P23 mock treatment 0.227 0.216 0.49 0.28 0.269 0.63 0.02 0.0236965966690804 0.0464902691495179 0.6736 0.8417 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2050 P24 mock treatment -0.143 -0.154 -0.35 -0.071 -0.0816 -0.19 0.067 0.0706965966690804 0.138699402829816 -0.2314 -0.5502 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A01 compound treatment 0.375 0.364 0.82 0.455 0.444 1.05 -0.091 -0.0873034033309196 -0.171280238052888 0.9782 0.7301 3063827 Maybridge4_001761 Cc1noc(C)c1S(=O)(=O)NCC2COc3ccccc3O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A02 compound treatment 0.25 0.239 0.54 0.182 0.171 0.4 0.477 0.48069659666908 0.943076951955821 1.0881 0.9394 3179242 Maybridge4_001762 COc1ccc(cc1)C2C3CCc4ccccc4C3=NN2C(=O)c5cccs5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A03 compound treatment 0.273 0.262 0.59 0.111 0.1 0.24 0.379 0.38269659666908 0.750811098750093 0.9106 0.9256 3063828 Maybridge4_001763 COc1ccc(cc1)c2nnsc2N3C(=O)c4ccccc4C3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A04 compound treatment -0.333 -0.344 -0.78 -0.545 -0.556 -1.31 -0.017 -0.0133034033309196 -0.0260998999179509 -1.2176 -0.801 3179243 Maybridge4_001764 CCn1c(Cn2nnc3ccccc23)nnc1SCC(=O)c4ccc(Br)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A05 compound treatment 0.091 0.0798 0.18 0.086 0.0754 0.18 0.243 0.24669659666908 0.483993180015613 0.4858 0.8897 3179244 Maybridge4_001765 C1Cc2cc(ccc2O1)C3Nc4ccccc4-c5cccn35 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A06 compound treatment -0.5 -0.511 -1.15 -0.2 -0.211 -0.5 -0.006 -0.00230340333091962 -0.00451903884383854 -0.9538 -0.7605 3063829 Maybridge4_001766 S=C(Nc1ccccc1)N2c3ccccc3Sc4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A07 compound treatment 0.273 0.262 0.59 0.4 0.389 0.92 0.524 0.52769659666908 1.03528608563612 1.4674 0.9762 3179245 Maybridge4_001767 O=S(=O)(NCc1ccco1)c2ccc(Oc3c(C#N)cccc3C#N)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A08 compound treatment 0.308 0.297 0.67 0.111 0.1 0.24 0.031 0.0346965966690804 0.0680711302236302 0.562 0.7884 3063830 Maybridge4_001768 Nc1nc(Sc2nnc(c3ccncc3)n2c4ccccc4)ncc1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A09 compound treatment 0.214 0.203 0.46 0.2 0.189 0.45 0.121 0.12469659666908 0.244641811739095 0.6625 0.969 3179246 Maybridge4_001769 Clc1ccc(COC(=O)c2ccc3ccccc3n2)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A10 compound treatment 0.25 0.239 0.54 0.4 0.389 0.92 0.47 0.47369659666908 0.92934367672684 1.3763 0.9749 3063831 Maybridge4_001770 O=C(CSc1nnc(o1)c2ccncc2)NC(=O)Nc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A11 compound treatment 0.455 0.444 1.0 0.4 0.389 0.92 0.846 0.84969659666908 1.66701674616923 2.0689 0.9627 1526124 Maybridge4_001771 S=c1[nH]nc(c2ccncc2)n1Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A12 compound treatment 0.929 0.918 2.07 0.769 0.758 1.78 1.036 1.03969659666908 2.00515267711173 3.3822 0.9981 3179247 Maybridge4_001772 S=c1[nH]c(=S)c2cnc(nc2[nH]1)N3CCc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A13 compound treatment 0.529 0.518 1.17 0.0 -0.0106 -0.02 0.21 0.21369659666908 0.419250596793276 0.9016 0.7268 3063832 Maybridge4_001773 Cc1cc(C)c2c(n1)sc3c(=O)n(/N=C/c4ccccc4)cnc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A14 compound treatment 0.25 0.239 0.54 0.182 0.171 0.4 0.348 0.35169659666908 0.689992308450322 0.942 0.9776 3179248 Maybridge4_001774 Fc1ccc(Cn2nc3sc4ccccc4n3c(=O)c2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A15 compound treatment 0.8 0.789 1.78 0.667 0.656 1.54 0.839 0.84269659666908 1.65328347094025 2.8726 0.9983 3063833 Maybridge4_001775 Clc1ccccc1Cn2nnc3c(=S)[nH]cnc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A16 compound treatment -0.667 -0.678 -1.53 -0.545 -0.556 -1.31 -1.034 -1.03030340333092 -2.0213486010427 -2.8042 -0.9834 3179249 Maybridge4_001776 CCOC(=O)c1c(C)c(C)sc1NC(=S)Nc2cc(C)nn2c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A17 compound treatment 0.167 0.156 0.35 0.243 0.232 0.55 0.146 0.14969659666908 0.293689223271168 0.688 0.9648 3063834 Maybridge4_001777 CCOC(=O)c1nnn2c1nc(N(CC)CC)c3ccccc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A18 compound treatment -0.067 -0.0782 -0.18 0.455 0.444 1.05 0.567 0.57069659666908 1.11964763347129 1.1483 0.7447 3179250 Maybridge4_001778 Cc1cc(C)c2c(n1)sc3c(=O)n(NC(=O)Nc4ccccc4)c(C)nc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A19 compound treatment 0.083 0.0718 0.16 0.2 0.189 0.45 0.476 0.47969659666908 0.941115055494538 0.8941 0.8485 3063835 Maybridge4_001779 CCOC(=O)c1nn(c2ccccc2)c3nc(=O)c(C#N)c(c4ccccc4)n13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A20 compound treatment 0.308 0.297 0.67 0.1 0.0894 0.21 0.241 0.24469659666908 0.480069387093047 0.7849 0.9235 3179251 Maybridge4_001780 O=C(Cn1c(=O)n(c2ccccc2)c(=O)c3cc(sc13)c4ccccc4)c5cccs5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A21 compound treatment 0.077 0.0658 0.15 -0.2 -0.211 -0.5 0.045 0.0486965966690804 0.0955376806815914 -0.1452 -0.2761 3179252 Maybridge4_001781 COc1ccc(cc1)n2ncc(NC(=O)NCc3ccccn3)c2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A22 compound treatment -0.308 -0.319 -0.72 0.0 -0.0106 -0.02 -0.02 -0.0163034033309196 -0.0319855893017997 -0.4482 -0.622 3063836 Maybridge4_001782 COc1ccc(/C=C/2\N=C(N(/N=C/c3cccnc3)C2=O)c4ccccc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A23 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.053 0.0566965966690804 0.111232852371855 0.0353 0.3025 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 A24 mock treatment -0.077 -0.0882 -0.2 -0.077 -0.0876 -0.21 -0.152 -0.14830340333092 -0.290955922191148 -0.4017 -0.9841 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B01 compound treatment -0.357 -0.368 -0.83 -0.067 -0.0776 -0.18 -0.033 -0.0293034033309196 -0.0574902432984779 -0.6177 -0.7253 3179253 Maybridge4_001783 OC(=O)CSc1nnc([nH]1)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B02 compound treatment 0.667 0.656 1.48 0.2 0.189 0.45 -0.147 -0.14330340333092 -0.281146439884733 0.9484 0.6043 3063837 Maybridge4_001784 O=c1oc2=C(c3ccccc3)S(=O)(=O)C(=c2o1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B03 compound treatment 0.167 0.156 0.35 0.1 0.0894 0.21 0.214 0.21769659666908 0.427098182638408 0.5708 0.9648 3179254 Maybridge4_001785 Cc1cc(C)c2c3NC(=O)CN(C(=O)c3sc2n1)c4ccccc4C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B04 compound treatment 0.182 0.171 0.39 0.111 0.1 0.24 0.505 0.50869659666908 0.998010052871743 0.9349 0.8534 1701942 Maybridge4_001786 COc1ccc(cc1)N2C(=O)Cc3ccc(OC)cc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B05 compound treatment 0.0 -0.0112 -0.03 0.048 0.0374 0.09 -0.065 -0.0613034033309196 -0.120270930059532 -0.0332 -0.2194 3179255 Maybridge4_001787 Clc1ccc(cc1)n2c(=N)c3cnc(nc3[nH]c2=O)N4CCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B06 compound treatment 0.273 0.262 0.59 0.077 0.0664 0.16 0.163 0.16669659666908 0.327041463112978 0.6198 0.8949 1588538 Maybridge4_001788 Cc1oc2cc(O)ccc2c(=O)c1Oc3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B07 compound treatment -0.091 -0.102 -0.23 0.1 0.0894 0.21 0.201 0.20469659666908 0.40159352864173 0.2203 0.4333 3179256 Maybridge4_001789 COc1ccc(cc1)n/2c(cs\c2=N/Cc3cccnc3)c4cccc(OC)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B08 compound treatment -0.1 -0.111 -0.25 0.0 -0.0106 -0.02 -0.093 -0.0893034033309196 -0.175204030975454 -0.2602 -0.8482 3179257 Maybridge4_001790 O=C(c1ccccc1)c2cccc(NC=C3C(=O)NC(=O)NC3=O)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B09 compound treatment 1.357 1.35 2.59 0.167 0.156 0.37 0.401 0.40469659666908 0.793972820898318 2.1674 0.7922 1289329 Maybridge4_001791 O=C1C(=C(c2ccccc2)S(=O)(=O)c3ccccc13)Cc4ccc(cc4)c5nnn[nH]5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B10 compound treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 -0.067 -0.0633034033309196 -0.124194722982098 0.1167 0.3126 1270319 Maybridge4_001792 O=C(c1ccccn1)c2ccc3ccccc3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B11 compound treatment 0.091 0.0798 0.18 0.333 0.322 0.76 0.317 0.32069659666908 0.629173518150551 0.905 0.9035 1356935 Maybridge4_001793 C1C2CC3CC1CC(C2)(C3)c4cn5ccccc5n4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B12 compound treatment -0.25 -0.261 -0.59 -0.071 -0.0816 -0.19 0.554 0.55769659666908 1.09414297947461 0.181 0.144 1489551 Maybridge4_001794 Cc1cc(c(Cl)cc1Cl)S(=O)(=O)N2CCC(CC2)NC(=O)Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B13 compound treatment 0.368 0.357 0.8 -0.231 -0.242 -0.57 0.622 0.62569659666908 1.22755193884185 0.845 0.5369 3063861 Maybridge4_001795 CC(=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@H](OC(=O)C)[C@H]1OC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B14 compound treatment 0.313 0.302 0.68 0.091 0.0804 0.19 0.618 0.62169659666908 1.21970435299672 1.2062 0.8559 1649672 Maybridge4_001796 COc1cc(C(=O)CCC(=O)O)c(OC)cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B15 compound treatment 0.583 0.572 1.29 0.3 0.289 0.68 0.628 0.63169659666908 1.23932331760955 1.8528 0.9684 1471910 Maybridge4_001797 Cc1ccc(NC(=O)N2C(=O)C3(OCCO3)c4ccccc24)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B16 compound treatment 0.25 0.239 0.54 0.1 0.0894 0.21 0.343 0.34669659666908 0.680182826143907 0.825 0.9242 1205899 Maybridge4_001798 CCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B17 compound treatment 0.267 0.256 0.58 0.0 -0.0106 -0.02 0.184 0.18769659666908 0.36824128879992 0.5312 0.7758 3063863 Maybridge4_001799 CC(=O)Nc1ccc2oc(cc(=O)c2c1)c3ccc(C#N)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B18 compound treatment -1.0 -1.01 -2.28 -1.167 -1.18 -2.77 -1.451 -1.44730340333092 -2.83945942539769 -4.5547 -0.9955 3179258 Maybridge4_001800 Cc1c(sc2nc(C)cc(C)c12)C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B19 compound treatment -0.111 -0.122 -0.28 -0.125 -0.136 -0.32 -0.069 -0.0653034033309196 -0.128118515904664 -0.4171 -0.947 3063864 Maybridge4_001801 CC(O)/C=C\c1cc[n+](C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B20 compound treatment -0.909 -0.92 -2.07 -1.1 -1.11 -2.61 -1.228 -1.22430340333092 -2.40195651453159 -4.0927 -0.9956 3179259 Maybridge4_001802 O=C(NC(=S)NC1(CC2CC3CC(C2)C1)C3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B21 compound treatment 0.231 0.22 0.5 -0.083 -0.0936 -0.22 -0.399 -0.39530340333092 -0.775544348128034 -0.2888 -0.3052 1176828 Maybridge4_001803 COC(=O)C1C(C(C(=O)OC)S(=O)(=O)CS1(=O)=O)c2ccc(OC)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B22 compound treatment -0.364 -0.375 -0.85 -0.1 -0.111 -0.26 0.349 0.35269659666908 0.691954204911605 -0.2389 -0.2127 1288189 Maybridge4_001804 COC(=O)C1=C(C)NC(=C(C1)C(=O)OC)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B23 mock treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 -0.082 -0.0783034033309196 -0.153623169901342 -0.2684 -0.8241 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 B24 mock treatment 0.0 -0.0112 -0.03 0.056 0.0454 0.11 0.23 0.23369659666908 0.458488526018935 0.3119 0.6615 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C01 compound treatment -0.5 -0.511 -1.15 0.765 0.754 1.77 -1.734 -1.73030340333092 -3.39467612394076 -1.6005 -0.4001 3179260 Maybridge4_001805 O=S(=O)(NCC1COc2ccccc2O1)c3ccc(s3)S(=O)(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C02 compound treatment -0.429 -0.44 -0.99 0.636 0.625 1.47 0.578 0.58169659666908 1.1412284945454 0.9355 0.4434 3063865 Maybridge4_001806 Fc1ccc(cc1)C2C3CCc4ccccc4C3=NN2C(=O)c5ccco5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C03 compound treatment 0.583 0.572 1.29 0.6 0.589 1.39 0.881 0.88469659666908 1.73568312231413 2.5468 0.9916 3179353 Maybridge4_001807 COc1ccc(cc1OC)C(=O)NCc2ccc(C#N)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C04 compound treatment 0.417 0.406 0.91 0.273 0.262 0.62 0.38 0.38369659666908 0.752772995211376 1.3192 0.9875 3063866 Maybridge4_001808 O=C(Oc1c(c2ccccc2)c(=O)n3CCc4cccc1c43)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C05 compound treatment 0.067 0.0558 0.13 0.167 0.156 0.37 -0.159 -0.15530340333092 -0.304689197420128 0.1092 0.221 3179354 Maybridge4_001809 FC(F)(F)c1ccc(cc1)c2nnc(SCc3ccncc3)n2Cc4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C06 compound treatment 0.007 -0.00417 -0.01 0.083 0.0724 0.17 0.046 0.0496965966690804 0.0974995771428743 0.1492 0.7593 3063867 Maybridge4_001810 CCOC(=O)c1nnn2c1nc(Sc3nc4ccccc4o3)c5ccccc52 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C07 compound treatment -0.077 -0.0882 -0.2 -0.083 -0.0936 -0.22 0.315 0.31869659666908 0.625249725227985 0.1191 0.1722 3179355 Maybridge4_001811 COc1cccc(Cc2nnc(o2)c3c(C)onc3c4ccccc4)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C08 compound treatment -1.062 -1.07 -2.42 -1.308 -1.32 -3.1 -0.888 -0.88430340333092 -1.73491171769539 -4.1892 -0.9744 3179356 Maybridge4_001812 C=CCn1c(=S)sc2c(Sc3nnc(o3)c4ccco4)ncnc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C09 compound treatment -0.067 -0.0782 -0.18 -0.385 -0.396 -0.93 -0.773 -0.76930340333092 -1.50929362464785 -1.5104 -0.8477 3063868 Maybridge4_001813 Clc1ccc(Cn2c(=O)n(Cc3ccc(Cl)cc3)c4ccccc4c2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C10 compound treatment -0.062 -0.0732 -0.16 0.25 0.239 0.56 0.291 0.29469659666908 0.578164210157194 0.5638 0.6843 3179357 Maybridge4_001814 Nc1nc(SCC(=O)NC(=O)Nc2ccccc2)ncc1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C11 compound treatment -1.333 -1.34 -3.03 -1.0 -1.01 -2.38 -1.764 -1.76030340333092 -3.45353301777925 -5.1157 -0.989 2099392 Maybridge4_001815 Cc1nc2ccc(F)cc2c3N(CCc31)c4ccc(Cl)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C12 compound treatment -1.947 -1.96 -4.41 -2.059 -2.07 -4.87 -3.274 -3.27030340333092 -6.41599667431648 -9.0635 -0.9869 3179358 Maybridge4_001816 C=CCSc1ncc2c(=S)[nH]c(=S)[nH]c2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C13 compound treatment -0.083 -0.0942 -0.21 0.048 0.0374 0.09 -0.123 -0.11930340333092 -0.234060924813942 -0.2069 -0.6307 3179359 Maybridge4_001817 Cc1cc(C)c2c(n1)sc3c(SCC(=O)c4ccc(Br)cc4)ncnc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C14 compound treatment -0.533 -0.544 -1.23 -0.462 -0.473 -1.11 0.297 0.30069659666908 0.589935588924892 -1.0094 -0.5744 3063869 Maybridge4_001818 C=CCn1nc2sc3ccccc3n2c(=O)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C15 compound treatment 0.308 0.297 0.67 0.182 0.171 0.4 0.036 0.0396965966690804 0.0778806125300449 0.6641 0.8459 3179360 Maybridge4_001819 COc1ccc(Nc2ncnc3n(Cc4ccccc4Cl)nnc23)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C16 compound treatment -0.538 -0.549 -1.24 -0.5 -0.511 -1.2 -0.092 -0.0883034033309196 -0.173242134514171 -1.5082 -0.87 3063871 Maybridge4_001820 CCOC(=O)c1c(C)c(C)sc1NC(=S)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C17 compound treatment 0.176 0.165 0.37 0.182 0.171 0.4 0.382 0.38569659666908 0.756696788133942 0.8842 0.9462 3179361 Maybridge4_001821 CCOC(=O)c1nnn2c1nc(N3CCN(CC3)c4ccccc4)c5ccccc52 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C18 compound treatment -0.114 -0.125 -0.28 -1.0 -1.01 -2.38 -0.866 -0.86230340333092 -1.69174999554717 -2.5122 -0.857 3063872 Maybridge4_001822 Cc1cc(C)c2c(=O)n(sc2n1)C(=O)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C19 compound treatment 0.077 0.0658 0.15 -0.083 -0.0936 -0.22 0.241 0.24469659666908 0.480069387093047 0.2357 0.4297 3179362 Maybridge4_001823 COc1ccc(cc1)C2C(=C(N)N3CCc4cc(OC)c(OC)cc4C3=C2C#N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C20 compound treatment 0.067 0.0558 0.13 -0.077 -0.0876 -0.21 0.259 0.26269659666908 0.51538352339614 0.2513 0.4415 3063873 Maybridge4_001824 CNC(=O)NC(=O)Cn1cnc2sc(cc2c1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C21 compound treatment 0.286 0.275 0.62 0.077 0.0664 0.16 1.588 1.59169659666908 2.44069851319893 1.857 0.736 3179363 Maybridge4_001825 COc1cc2CCN3C(N(N=C3C(=O)c4cccs4)c5ccccc5)c2cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C22 compound treatment -0.667 -0.678 -1.53 -0.769 -0.78 -1.83 -0.845 -0.84130340333092 -1.65055016986022 -2.8943 -0.9972 3063874 Maybridge4_001826 Fc1ccc(/C=N/N2C(=O)/C(=C/c3ccco3)/N=C2c4ccccc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C23 mock treatment -0.067 -0.0782 -0.18 0.0 -0.0106 -0.02 0.016 0.0196965966690804 0.0386426833043861 -0.0938 -0.5151 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 C24 mock treatment 0.158 0.147 0.33 0.067 0.0564 0.13 -0.467 -0.46330340333092 -0.908953307495274 -0.2571 -0.2633 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D01 compound treatment 0.467 0.456 1.03 -0.125 -0.136 -0.32 0.324 0.32769659666908 0.642906793379531 0.7802 0.6226 3179364 Maybridge4_001827 CCOC(=O)CSc1nc(Nc2ccc(OC)cc2)c3cnc(nc3n1)N(CC)CC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D02 compound treatment 0.438 0.427 0.96 0.389 0.378 0.89 0.41 0.41369659666908 0.811629889049864 1.538 0.9976 1016783 Maybridge4_001828 CSc1ncnc2[nH]cnc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D03 compound treatment 0.143 0.132 0.3 0.286 0.275 0.65 0.694 0.69769659666908 1.36880848405422 1.3359 0.8656 3179365 Maybridge4_001829 CCOC(=O)CSc1nc(Nc2ccccc2)c3cnc(nc3n1)N4CCOCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D04 compound treatment -0.286 -0.297 -0.67 -0.571 -0.582 -1.37 -0.314 -0.31030340333092 -0.608783148918984 -1.5281 -0.9315 3063875 Maybridge4_001830 CCn1c(C)[n+](CC)c2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D05 compound treatment 0.133 0.122 0.27 0.143 0.132 0.31 -0.198 -0.19430340333092 -0.381203159410163 0.1183 0.2099 3179366 Maybridge4_001831 Nc1c(C#N)c(cc2c3ccccc3oc(=O)c12)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D06 compound treatment -0.667 -0.678 -1.53 -0.4 -0.411 -0.97 -0.646 -0.64230340333092 -1.26013277406492 -2.1677 -0.9836 1156367 Maybridge4_001832 CC(=O)Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C)oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D07 compound treatment 0.563 0.552 1.24 0.538 0.527 1.24 -0.577 -0.57330340333092 -1.1247619182364 0.7851 0.3764 3179367 Maybridge4_001833 CC(/C=N/N1C(=O)c2ccccc2C1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D08 compound treatment 0.071 0.0598 0.13 -0.154 -0.165 -0.39 0.017 0.0206965966690804 0.0406045797656691 -0.1222 -0.2967 3063876 Maybridge4_001834 COC(=O)c1sc(=S)sc1C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D09 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.183 -0.17930340333092 -0.351774712490919 -0.232 -0.6562 1027030 Maybridge4_001835 Clc1ccc2OC(CC(=O)c2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D10 compound treatment 0.214 0.203 0.46 0.385 0.374 0.88 0.302 0.30569659666908 0.599745071231307 1.1188 0.9648 1567173 Maybridge4_001836 C=CCN1C(=O)NC2(CCCCC2)C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D11 compound treatment 0.19 0.179 0.4 0.174 0.163 0.38 0.145 0.14869659666908 0.291727326809885 0.6231 0.991 1014811 Maybridge4_001837 O=C(N(C(=O)c1ccccc1)C(=O)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D12 compound treatment 0.214 0.203 0.46 0.286 0.275 0.65 0.212 0.21569659666908 0.423174389715842 0.8823 0.9817 1422860 Maybridge4_001838 O=C(Cc1ccccc1)NC2CCN(CC2)C(=O)c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D13 compound treatment 0.125 0.114 0.26 -0.333 -0.344 -0.81 1.814 1.81769659666908 2.57361834447402 1.1674 0.4308 3063327 Maybridge4_001839 CCOc1ccc2nc(S/C=C/C(=O)c3ccc(Cl)cc3)sc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D14 compound treatment 0.0 -0.0112 -0.03 0.313 0.302 0.71 -0.107 -0.10330340333092 -0.202670581433415 0.2792 0.3772 1403045 Maybridge4_001840 COc1cc(c(OC)cc1C)c2cc(OC)c(C)cc2OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D15 compound treatment 2.429 2.42 3.26 3.133 3.12 3.68 -0.228 -0.22430340333092 -0.440060053248651 3.7517 0.7603 1267535 Maybridge4_001841 OC(=O)C(Sc1ccccc1C(=O)O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D16 compound treatment 0.857 0.846 1.91 1.0 0.989 2.33 1.021 1.02469659666908 1.99029482052164 3.5937 0.9962 3063328 Maybridge4_001842 CC(C)(C)[C@H]1COC(=N1)CC2=N[C@H](CO2)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D17 compound treatment -1.35 -1.36 -3.07 -1.312 -1.32 -3.11 -0.58 -0.57630340333092 -1.13064760762025 -4.2205 -0.9351 1035033 Maybridge4_001843 O=C(C1=NNCC1c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D18 compound treatment 0.4 0.389 0.88 0.533 0.522 1.23 0.393 0.39669659666908 0.778277649208054 1.6649 0.9803 1414609 Maybridge4_001844 CC(=O)Oc1ccc2c(=O)c(c3nc4ccccc4n3C)c(C)oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D19 compound treatment 0.214 0.203 0.46 0.077 0.0664 0.16 0.46 0.46369659666908 0.909724712114011 0.8794 0.8537 3063329 Maybridge4_001845 CC1=CC(=O)OC(C1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D20 compound treatment -0.231 -0.242 -0.55 -0.154 -0.165 -0.39 -0.313 -0.30930340333092 -0.606821252457701 -0.889 -0.9841 1054135 Maybridge4_001846 CCc1c(O)nc2ccccn2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D21 compound treatment 0.308 0.297 0.67 0.308 0.297 0.7 0.842 0.84569659666908 1.65916916032409 1.7482 0.9101 1416442 Maybridge4_001847 CCN(CC)CCC1S(=O)(=O)CC(CS1(=O)=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D22 compound treatment -1.571 -1.58 -3.57 -0.857 -0.868 -2.04 -1.519 -1.51530340333092 -2.97286838476493 -4.9537 -0.9767 3179368 Maybridge4_001848 C(/N=C/c1cn(nc1c2ccccc2)c3ccccc3)c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D23 mock treatment 0.143 0.132 0.3 -0.143 -0.154 -0.36 0.181 0.18469659666908 0.362355599416071 0.1722 0.291 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 D24 mock treatment 0.071 0.0598 0.13 0.286 0.275 0.65 0.034 0.0376965966690804 0.073956819607479 0.4946 0.7428 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E01 compound treatment 0.389 0.378 0.85 0.333 0.322 0.76 0.901 0.90469659666908 1.77492105153979 1.9544 0.9264 3063330 Maybridge4_001849 O=C(Nc1cccs1)N2CCN(CC2)C(=O)C3CCCO3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E02 compound treatment 0.25 0.239 0.54 0.455 0.444 1.05 0.401 0.40469659666908 0.793972820898318 1.3728 0.9675 3179369 Maybridge4_001850 Clc1ccc(NC(=O)N2N=C3C(CCc4ccccc34)C2c5cccs5)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E03 compound treatment 1.364 1.35 2.6 0.7 0.689 1.62 1.665 1.66869659666908 2.48827467156573 3.8731 0.9815 3063331 Maybridge4_001851 CC(C)(C)c1cc(C(=O)NCc2ccc(C#N)cc2)n(Cc3ccccc3)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E04 compound treatment -0.583 -0.594 -1.34 -0.455 -0.466 -1.1 -0.656 -0.65230340333092 -1.27975173867775 -2.1445 -0.9965 3179370 Maybridge4_001852 C1Cc2ccccc2N1c3nnc(c4ccccc4)c(n3)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E05 compound treatment 0.25 0.239 0.54 0.368 0.357 0.84 0.102 0.10569659666908 0.207365778974719 0.916 0.8983 3179371 Maybridge4_001853 Cn1nc(cc1C(F)(F)F)c2ccc(s2)S(=O)(=O)N3CCCN(CC3)C(=O)OC(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E06 compound treatment 0.231 0.22 0.5 0.2 0.189 0.45 0.401 0.40469659666908 0.793972820898318 1.0017 0.9664 3063332 Maybridge4_001854 CCOC(=O)c1nnn2c1nc(Sc3nnc(c4ccncc4)n3C)c5ccccc52 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E07 compound treatment 0.727 0.716 1.61 0.727 0.716 1.69 -0.472 -0.46830340333092 -0.918762789801688 1.3742 0.548 3179372 Maybridge4_001855 Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCCN(CC2)C(=O)OC(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E08 compound treatment 0.154 0.143 0.32 0.1 0.0894 0.21 0.137 0.14069659666908 0.276032155119622 0.4667 0.9859 1566406 Maybridge4_001856 CNc1nc(=S)[nH]c2sc3CCCCc3c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E09 compound treatment 0.231 0.22 0.5 0.0 -0.0106 -0.02 0.28 0.28369659666908 0.556583349083082 0.593 0.7954 3179373 Maybridge4_001857 OC[C@@H]1O[C@@H](C[C@H]1O)n2cnc3c(=O)[nH]cnc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E10 compound treatment 0.667 0.656 1.48 0.364 0.353 0.83 0.564 0.56769659666908 1.11376194408744 1.9765 0.9741 3063334 Maybridge4_001858 COc1ccc(Nc2ncc(C#N)c(N)n2)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E11 compound treatment 0.545 0.534 1.2 0.6 0.589 1.39 0.876 0.87969659666908 1.72587364000771 2.4917 0.9889 3179374 Maybridge4_001859 CCNc1nc(=S)[nH]c2n(ncc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E12 compound treatment 0.077 0.0658 0.15 -0.167 -0.178 -0.42 0.039 0.0426965966690804 0.0837663019138937 -0.1072 -0.2375 3063335 Maybridge4_001860 CCN(CC)c1ncc2c(=S)[nH]c(=S)[nH]c2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E13 compound treatment 0.125 0.114 0.26 -0.083 -0.0936 -0.22 -0.02 -0.0163034033309196 -0.0319855893017997 0.0026 0.0075 3179375 Maybridge4_001861 Cc1cc(C)c2c(n1)sc3c(Sc4nnc(o4)c5ccncc5)ncnc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E14 compound treatment 0.385 0.374 0.84 0.5 0.489 1.15 0.894 0.89769659666908 1.76118777631081 2.168 0.9565 3179376 Maybridge4_001862 CCOC(=O)N1CCc2c(C1)sc3ncn(Cc4ccc(Cl)cc4)c(=O)c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E15 compound treatment 0.727 0.716 1.61 0.667 0.656 1.54 2.226 2.22969659666908 2.77224534618682 3.4237 0.9617 3063336 Maybridge4_001863 Clc1ccccc1C2C3CCc4ccccc4C3=NN2C(=S)NCC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E16 compound treatment -0.5 -0.511 -1.15 -0.6 -0.611 -1.44 -0.604 -0.60030340333092 -1.17773312269104 -2.1745 -0.9948 1616264 Maybridge4_001864 CC1=NN(C(=O)C1)c2ncnc3sc4CCCCc4c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E17 compound treatment 0.364 0.353 0.8 0.222 0.211 0.5 0.073 0.0766965966690804 0.150470781597514 0.8332 0.877 3179377 Maybridge4_001865 CCOC(=O)c1nnn2c1nc(N(Cc3ccccc3)Cc4ccccc4)c5ccccc52 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E18 compound treatment 0.467 0.456 1.03 0.364 0.353 0.83 0.814 0.81769659666908 1.60423605940817 1.9994 0.9619 3063337 Maybridge4_001866 NNC(=O)/C(=C\c1ccccc1)/NC(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E19 compound treatment 0.357 0.346 0.78 0.5 0.489 1.15 0.479 0.48269659666908 0.947000744878387 1.6615 0.9877 3179378 Maybridge4_001867 Cc1ccc(Cc2nn3c(nn(c4ccc(Cl)cc4)c3nc2=O)C(=O)c5cccs5)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E20 compound treatment -0.385 -0.396 -0.89 0.2 0.189 0.45 0.094 0.0976965966690804 0.191670607284455 -0.1476 -0.1453 3063338 Maybridge4_001868 Fc1ccc(Cn2nc3CSc4ccccc4-n3c2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E21 compound treatment -0.583 -0.594 -1.34 -0.7 -0.711 -1.67 -0.791 -0.78730340333092 -1.54460776095095 -2.6301 -0.996 3063339 Maybridge4_001869 Cc1ccc2nc(C)c3CCN(c3c2c1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E22 compound treatment 0.5 0.489 1.1 0.5 0.489 1.15 0.643 0.64669659666908 1.26875176452879 2.0334 0.9982 3179379 Maybridge4_001870 Fc1ccc(/C=C\2/N=C(N(CC(=O)c3ccco3)C2=O)c4ccccc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E23 mock treatment -0.091 -0.102 -0.23 -0.111 -0.122 -0.29 -0.078 -0.0743034033309196 -0.14577558405621 -0.3823 -0.9675 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 E24 mock treatment 0.0 -0.0112 -0.03 0.267 0.256 0.6 0.015 0.0186965966690804 0.0366807868431032 0.3549 0.5868 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F01 compound treatment 0.526 0.515 1.16 -0.462 -0.473 -1.11 0.341 0.34469659666908 0.676259033221342 0.4186 0.2401 3179475 Maybridge4_001871 Cc1cc(nc2oc3C(=O)N(CC(=O)Nc3c12)c4ccccc4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F02 compound treatment -0.286 -0.297 -0.67 0.4 0.389 0.92 0.065 0.0686965966690804 0.13477560990725 0.22 0.1925 1429948 Maybridge4_001872 CC1(C)C(NC(=O)C2CCCCC2)[C@]3(C)CCC1C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F03 compound treatment 0.077 0.0658 0.15 -0.1 -0.111 -0.26 0.096 0.0996965966690804 0.195594400207021 0.0484 0.1353 3179476 Maybridge4_001873 CCN(CC)c1ncc2c(NCc3ccccc3)nc(SCc4ccccc4)nc2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F04 compound treatment 0.25 0.239 0.54 0.1 0.0894 0.21 0.766 0.76969659666908 1.51006502926659 1.3041 0.8065 1050962 Maybridge4_001874 NC(=O)CCCCC1CCSS1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F05 compound treatment 0.133 0.122 0.27 0.143 0.132 0.31 0.128 0.13169659666908 0.258375086968075 0.4876 0.9969 3179477 Maybridge4_001875 O=C(CN1CCc2ccccc12)Nc3scc4c3c(=O)oc5ccccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F06 compound treatment -0.727 -0.738 -1.66 -0.917 -0.928 -2.18 -1.096 -1.09230340333092 -2.14298618164224 -3.4577 -0.9931 3063341 Maybridge4_001876 CC1(C)C2CCC1(C)c3noc(c23)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F07 compound treatment 0.0 -0.0112 -0.03 -0.125 -0.136 -0.32 0.398 0.40169659666908 0.788087131514469 0.2563 0.3013 1040822 Maybridge4_001877 Cc1ccc(NC(=O)N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F08 compound treatment -0.167 -0.178 -0.4 -0.4 -0.411 -0.97 -0.402 -0.39830340333092 -0.781430037511882 -1.2407 -0.9502 1502018 Maybridge4_001878 COc1ccc2oc(cc(=O)c2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F09 compound treatment 1.692 1.68 2.85 1.462 1.45 2.8 0.701 0.70469659666908 1.3825417592832 4.0607 0.9604 3063363 Maybridge4_001879 O=C1/C(=C/c2ccc(cc2)c3nnn[nH]3)/C(Oc4ccccc14)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F10 compound treatment -0.273 -0.284 -0.64 -0.357 -0.368 -0.86 0.201 0.20469659666908 0.40159352864173 -0.6372 -0.5548 3063364 Maybridge4_001880 CC1(C)NC(=O)N(CC=C)C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F11 compound treatment 0.818 0.807 1.82 0.556 0.545 1.28 1.427 1.43069659666908 2.33241086032985 3.1374 0.9732 3063365 Maybridge4_001881 Clc1ccccc1CNC(=S)NC2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F12 compound treatment -0.4 -0.411 -0.93 -0.056 -0.0666 -0.16 -0.657 -0.65330340333092 -1.28171363513903 -1.3655 -0.8591 3063366 Maybridge4_001882 Fc1ccc(cc1)N(Cc2ccc(Br)cc2)C(=O)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F13 compound treatment -0.053 -0.0642 -0.14 0.267 0.256 0.6 -0.088 -0.0843034033309196 -0.16539454866904 0.1693 0.2637 1687915 Maybridge4_001883 CC1(C)CC(=O)C=C(C1)Sc2nc3ccccc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F14 compound treatment 0.091 0.0798 0.18 0.667 0.656 1.54 -0.354 -0.35030340333092 -0.687259007370301 0.5986 0.3522 3063367 Maybridge4_001884 C[n+]1ccc(CCc2cc[n+](C)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F15 compound treatment -0.294 -0.305 -0.69 0.167 0.156 0.37 -0.772 -0.76830340333092 -1.50733172818657 -1.055 -0.6216 1612566 Maybridge4_001885 CCC(=O)N1N(C(=O)CC)c2cc(Cl)ccc2-n3c1nn(C(=O)CC)c3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F16 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.108 -0.10430340333092 -0.204632477894698 -0.1471 -0.7081 1406161 Maybridge4_001886 CC(=O)Oc1c(I)c(=O)n(C)c2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F17 compound treatment 0.105 0.0938 0.21 0.083 0.0724 0.17 0.172 0.17569659666908 0.344698531264525 0.4195 0.9559 3179478 Maybridge4_001887 CCSC(=O)NC1CCCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F18 compound treatment 0.273 0.262 0.59 -0.083 -0.0936 -0.22 -0.11 -0.10630340333092 -0.208556270817264 0.0932 0.1405 3179479 Maybridge4_001888 C1C(=CC(=NN=C1c2ccccc2)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F19 compound treatment 0.1 0.0888 0.2 -0.111 -0.122 -0.29 0.208 0.21169659666908 0.41532680387071 0.1903 0.3506 1002179 Maybridge4_001889 Clc1ccc(cc1)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F20 compound treatment -0.692 -0.703 -1.58 -0.364 -0.375 -0.88 -0.559 -0.55530340333092 -1.0894477819333 -2.0528 -0.9704 3063368 Maybridge4_001890 CCC(C)Sc1nnc(S)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F21 compound treatment -0.375 -0.386 -0.87 0.222 0.211 0.5 -0.297 -0.29330340333092 -0.575430909077174 -0.5476 -0.4738 3179480 Maybridge4_001891 COC(=O)/C(=C/c1ccccc1)/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F22 compound treatment 0.4 0.389 0.88 0.733 0.722 1.7 0.89 0.89369659666908 1.75334019046568 2.4995 0.9634 1172572 Maybridge4_001892 O=c1[nH]cc(NCc2ccccc2)c(=O)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F23 mock treatment -0.091 -0.102 -0.23 0.111 0.1 0.24 -0.011 -0.00730340333091962 -0.0143285211502532 -0.0048 -0.0147 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 F24 mock treatment 0.063 0.0518 0.12 0.286 0.275 0.65 0.123 0.12669659666908 0.248565604661661 0.585 0.8313 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G01 compound treatment 0.154 0.143 0.32 0.333 0.322 0.76 0.474 0.47769659666908 0.937191262571972 1.1649 0.9335 3179481 Maybridge4_001893 CCOC(=O)N1CCC(CC1)NC(=O)CCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G02 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.753 0.75669659666908 1.48456037526991 0.8282 0.5577 3179482 Maybridge4_001894 O=C1CSC2=NC3=C(CCc4ccccc34)C(N12)c5cccs5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G03 compound treatment 0.692 0.681 1.53 0.769 0.758 1.78 3.201 3.20469659666908 3.10066360104884 3.7063 0.9521 3063369 Maybridge4_001895 CCOC(=O)c1ncn(Cc2ccccc2)c1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G04 compound treatment -0.357 -0.368 -0.83 -0.286 -0.297 -0.7 -0.411 -0.40730340333092 -0.799087105663429 -1.3433 -0.9974 3063370 Maybridge4_001896 S=c1[nH]nc(Cn2nnc3ccccc23)o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G05 compound treatment 0.056 0.0448 0.1 0.0 -0.0106 -0.02 0.273 0.27669659666908 0.542850073854102 0.3574 0.6466 3179483 Maybridge4_001897 COc1cccc(Cc2nnc(o2)c3ccc(s3)c4cccs4)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G06 compound treatment 0.077 0.0658 0.15 -0.071 -0.0816 -0.19 0.064 0.0676965966690804 0.132813713445967 0.0515 0.1864 3063371 Maybridge4_001898 Cn1nc2c3ccccc3n(Cc4ccccc4)c2nc1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G07 compound treatment 0.231 0.22 0.5 0.417 0.406 0.96 0.625 0.62869659666908 1.2334376282257 1.5502 0.9468 3179484 Maybridge4_001899 CCOC(=O)c1cnn(C(=O)Cc2cccc(OC)c2)c1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G08 compound treatment -0.143 -0.154 -0.35 0.067 0.0564 0.13 -0.03 -0.0263034033309196 -0.0516045539146291 -0.1538 -0.4095 1696254 Maybridge4_001900 COc1cc(OC)c2nc(C)c3CCSc3c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G09 compound treatment 0.143 0.132 0.3 0.286 0.275 0.65 -0.295 -0.29130340333092 -0.571507116154608 0.2157 0.2361 3179485 Maybridge4_001901 CC(=O)Nc1ccccc1OCC2CC(=NO2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G10 compound treatment 0.235 0.224 0.5 0.357 0.346 0.81 0.348 0.35169659666908 0.689992308450322 1.1602 0.9824 3179486 Maybridge4_001902 C1Sc2nnc(c3ccccc3)n2N=C1c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G11 compound treatment 0.882 0.871 1.96 0.769 0.758 1.78 1.733 1.73669659666908 2.52826670143698 3.6231 0.9887 3063373 Maybridge4_001903 S=c1nc(Nc2ccccc2)c3cnn(c4ccccc4)c3[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G12 compound treatment 0.333 0.322 0.73 0.0 -0.0106 -0.02 -0.009 -0.00530340333091962 -0.0104047282276874 0.3984 0.5489 3179487 Maybridge4_001904 CN1CCN(CC1)c2ncc3c(=S)[nH]c(=S)[nH]c3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G13 compound treatment 0.214 0.203 0.46 -1.35 -1.36 -3.2 -0.611 -0.60730340333092 -1.19146639792002 -2.2719 -0.6593 3063374 Maybridge4_001905 CCn1c(Sc2ncnc3c2sc4nc(C)cc(C)c43)nnc1c5cccs5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G14 compound treatment 0.083 0.0718 0.16 -0.154 -0.165 -0.39 -0.446 -0.44230340333092 -0.867753481808332 -0.6311 -0.6547 3179488 Maybridge4_001906 CCOC(=O)N1CCc2c(C(=O)OCC)c(NC(=S)N3CCc4ccccc34)sc2C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G15 compound treatment 0.286 0.275 0.62 0.357 0.346 0.81 1.514 1.51769659666908 2.39249205216733 2.2095 0.849 3179489 Maybridge4_001907 CCNC(=S)N1N=C2C(CCc3ccccc23)C1c4ccc(F)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G16 compound treatment 0.0 -0.0112 -0.03 0.308 0.297 0.7 0.43 0.43369659666908 0.850867818275523 0.8807 0.7992 1303898 Maybridge4_001908 CC1=NN(C(=O)C1)c2nc3ccccc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G17 compound treatment 0.133 0.122 0.27 0.615 0.604 1.42 0.634 0.63769659666908 1.25109469637724 1.7018 0.8892 3063375 Maybridge4_001909 CCOC(=O)C1=NN(C2N1CCc3cc(OC)c(OC)cc23)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G18 compound treatment 0.357 0.346 0.78 0.333 0.322 0.76 0.297 0.30069659666908 0.589935588924892 1.2286 0.9929 3179490 Maybridge4_001910 COc1cc(/C=C\2/N=C(N(C)C2=O)c3ccccc3)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G19 compound treatment 0.357 0.346 0.78 0.538 0.527 1.24 0.319 0.32269659666908 0.633097311073117 1.5319 0.9597 3063377 Maybridge4_001911 Cc1c(C)c(=O)n(Cc2ccc(Br)cc2)c(=O)n1Cc3ccc(Br)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G20 compound treatment 0.357 0.346 0.78 0.333 0.322 0.76 0.284 0.28769659666908 0.564430934928214 1.2138 0.9906 3179491 Maybridge4_001912 O=C(Cn1nc2CSc3ccccc3-n2c1=O)NC(=O)Nc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G21 compound treatment 0.0 -0.0112 -0.03 0.143 0.132 0.31 -0.448 -0.44430340333092 -0.871677274730898 -0.338 -0.365 3179492 Maybridge4_001913 CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)Nc3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G22 compound treatment 0.188 0.177 0.4 -0.714 -0.725 -1.7 0.198 0.20169659666908 0.395707839257881 -0.5256 -0.2928 1150256 Maybridge4_001914 N(c1ccccc1)c2ncnc3sc(cc23)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G23 mock treatment 0.158 0.147 0.33 -0.133 -0.144 -0.34 0.249 0.25269659666908 0.495764558783311 0.2823 0.412 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 G24 mock treatment 0.05 0.0388 0.09 0.278 0.267 0.63 0.032 0.0356965966690804 0.0700330266849132 0.4542 0.7107 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H01 compound treatment 0.438 0.427 0.96 0.412 0.401 0.94 0.577 0.58069659666908 1.13926659808412 1.7584 0.9963 3179493 Maybridge4_001915 COc1cc(cc(OC)c1OC)c2nnc(SCC(=O)c3ccco3)n2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H02 compound treatment 0.214 0.203 0.46 0.5 0.489 1.15 0.505 0.50869659666908 0.998010052871743 1.5049 0.946 1202312 Maybridge4_001916 Clc1ccc(OC2CN(C2)C(=O)N3CC(C3)Oc4ccc(Cl)cc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H03 compound treatment 0.429 0.418 0.94 0.625 0.614 1.45 0.027 0.0306965966690804 0.0602235443784985 1.413 0.8186 3179494 Maybridge4_001917 O=C(CN1CCc2ccccc12)Nc3nnc(s3)c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H04 compound treatment -0.286 -0.297 -0.67 -0.333 -0.344 -0.81 -0.478 -0.47430340333092 -0.930534168569386 -1.3906 -0.9913 1178262 Maybridge4_001918 COc1ccc(cc1)c2nc3cc4Nc5ccccc5Oc4cc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H05 compound treatment -0.16 -0.171 -0.39 -0.227 -0.238 -0.56 0.07 0.0736965966690804 0.144585092213665 -0.462 -0.6653 3063402 Maybridge4_001919 O=C(Nc1scc2c1c(=O)oc3ccccc23)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H06 compound treatment 0.667 0.656 1.48 0.231 0.22 0.52 0.404 0.40769659666908 0.799858510282167 1.6146 0.918 3179495 Maybridge4_001920 FC(F)(F)C(NC(=O)c1cccnc1)(N2CCCC2=O)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H07 compound treatment 0.467 0.456 1.03 0.357 0.346 0.81 0.498 0.50169659666908 0.984276777642763 1.632 0.9953 1117011 Maybridge4_001921 COc1cccc(NC(=O)N)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H08 compound treatment -0.077 -0.0882 -0.2 0.154 0.143 0.34 0.346 0.34969659666908 0.686068515527756 0.4761 0.6028 3063403 Maybridge4_001922 NC(=O)c1cc(Cl)c(Cl)cc1C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H09 compound treatment 0.286 0.275 0.62 22.308 22.3 5.07 0.561 0.56469659666908 1.10787625470359 3.923 0.751 3179496 Maybridge4_001923 O[C@H]1[C@@H](Oc2ccccc2C1=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H10 compound treatment -0.214 -0.225 -0.51 0.0 -0.0106 -0.02 -0.214 -0.21030340333092 -0.41259350279069 -0.5456 -0.8336 3063404 Maybridge4_001924 COc1ncnc(OC)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H11 compound treatment -0.2 -0.211 -0.48 0.0 -0.0106 -0.02 -0.583 -0.57930340333092 -1.13653329700409 -0.9454 -0.7671 1558852 Maybridge4_001925 CC1=C(C(C2=C(N1)c3ccccc3C2=O)c4ccccc4)C(=O)Nc5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H12 compound treatment -0.857 -0.868 -1.96 -1.143 -1.15 -2.71 -1.036 -1.03230340333092 -2.02527239396527 -3.8659 -0.9885 1698244 Maybridge4_001926 O=C(Cc1ccccc1)NC2CCN(CC2)C(=O)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H13 compound treatment 0.375 0.364 0.82 0.4 0.389 0.92 0.965 0.96869659666908 1.9004824250619 2.0996 0.9276 1372400 Maybridge4_001927 O=c1c(c[nH]c2ccccc12)c3nnnn3c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H14 compound treatment 0.0 -0.0112 -0.03 -0.429 -0.44 -1.03 -0.04 -0.0363034033309196 -0.0712235185274585 -0.6527 -0.6295 3179497 Maybridge4_001928 N1[C@H]([C@H](N=C1c2ccccc2)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H15 compound treatment 0.5 0.489 1.1 0.944 0.933 2.2 0.543 0.54669659666908 1.0725621184005 2.5232 0.9412 3063405 Maybridge4_001929 CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1OC(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H16 compound treatment 0.471 0.46 1.04 0.389 0.378 0.89 0.249 0.25269659666908 0.495764558783311 1.3986 0.9623 1081881 Maybridge4_001930 COC(=O)CSc1nc2ccccc2[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H17 compound treatment 0.467 0.456 1.03 0.852 0.841 1.98 0.401 0.40469659666908 0.793972820898318 2.1944 0.927 3063406 Maybridge4_001931 CC(C)N(C(C)C)C(=O)NCc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H18 compound treatment 0.333 0.322 0.73 0.467 0.456 1.07 0.716 0.71969659666908 1.41197020620244 1.8539 0.9674 3179498 Maybridge4_001932 Clc1ccc(cc1)c2nc(SCc3ccccc3)[nH]c(=S)c2C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H19 compound treatment 0.056 0.0448 0.1 -0.333 -0.344 -0.81 0.205 0.20869659666908 0.409441114486862 -0.1719 -0.1886 3063407 Maybridge4_001933 OC(=O)c1cc(F)cc(c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H20 compound treatment -0.769 -0.78 -1.76 -0.385 -0.396 -0.93 -1.075 -1.07130340333092 -2.1017863559553 -2.766 -0.9557 1198061 Maybridge4_001934 CC(Oc1ccc(Cl)cc1Cl)c2n[nH]c(=S)n2CC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H21 compound treatment -0.2 -0.211 -0.48 -0.214 -0.225 -0.53 -0.451 -0.44730340333092 -0.877562964114747 -1.0865 -0.9619 3179499 Maybridge4_001935 FC(F)(F)C(NC1CCCCC1)(NC(=O)c2ccccc2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H22 compound treatment -1.538 -1.55 -3.49 -1.0 -1.01 -2.38 -2.009 -2.00530340333092 -3.93419765079357 -5.66 -0.9805 1345621 Maybridge4_001936 O=c1[nH][nH]c(=O)n1CCCc2cc3cccc4ccc5cccc2c5c43 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H23 mock treatment 0.133 0.122 0.27 0.071 0.0604 0.14 0.22 0.22369659666908 0.438869561406106 0.494 0.9201 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 H24 mock treatment 0.133 0.122 0.27 0.133 0.122 0.29 0.25 0.25369659666908 0.497726455244594 0.6122 0.9607 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I01 compound treatment 0.333 0.322 0.73 0.462 0.451 1.06 0.332 0.33569659666908 0.658601965069795 1.4122 0.9774 3179500 Maybridge4_001937 NC(=O)c1ccccc1NCC(=O)c2ccc(F)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I02 compound treatment 0.533 0.522 1.18 0.938 0.927 2.18 0.566 0.56969659666908 1.11768573701 2.584 0.9504 1786031 Maybridge4_001938 S=c1[nH]nc(Cc2ccccc2)n1Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I03 compound treatment -0.154 -0.165 -0.37 0.231 0.22 0.52 0.177 0.18069659666908 0.354508013570939 0.2891 0.3959 1416652 Maybridge4_001939 Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I04 compound treatment -0.2 -0.211 -0.48 -0.083 -0.0936 -0.22 -0.079 -0.0753034033309196 -0.147737480517493 -0.4872 -0.8942 3179586 Maybridge4_001940 CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I05 compound treatment 0.25 0.239 0.54 0.091 0.0804 0.19 0.541 0.54469659666908 1.06863832547793 1.037 0.856 3063409 Maybridge4_001941 Cn1cc(cn1)S(=O)(=O)Nc2ccc(Oc3c(Cl)cccc3Cl)nc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I06 compound treatment 0.412 0.401 0.9 0.182 0.171 0.4 0.091 0.0946965966690804 0.185784917900607 0.8617 0.856 3179587 Maybridge4_001942 Clc1ccccc1CC(C(=O)N2CCc3ccccc23)C(=O)N4CCc5ccccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I07 compound treatment -0.706 -0.717 -1.62 -0.545 -0.556 -1.31 -0.927 -0.92330340333092 -1.81142567968543 -2.7337 -0.9915 3063410 Maybridge4_001943 CCOC(=O)c1cnn(C(=O)c2ccc(cc2)n3c(C)ccc3C)c1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I08 compound treatment 0.2 0.189 0.43 0.182 0.171 0.4 0.136 0.13969659666908 0.274070258658339 0.6368 0.9839 1500802 Maybridge4_001944 NC(=O)c1nnc2ccc(Cl)cc2c1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I09 compound treatment 0.154 0.143 0.32 -0.091 -0.102 -0.24 0.068 0.0716965966690804 0.140661299291099 0.1291 0.3039 1103360 Maybridge4_001945 FC(F)(F)c1ccc(cc1)C(=O)CN2C(=O)c3ccccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I10 compound treatment 0.533 0.522 1.18 0.333 0.322 0.76 0.92 0.92369659666908 1.81219708430416 2.1633 0.9448 3179588 Maybridge4_001946 O=C(CSc1nnc2NCCCn12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I11 compound treatment 0.438 0.427 0.96 0.167 0.156 0.37 0.559 0.56269659666908 1.10395246178102 1.4053 0.9307 1721477 Maybridge4_001947 Cc1nn(c2NC3=C(C(c12)c4cccnc4)C(=O)CC(C)(C)C3)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I12 compound treatment 0.077 0.0658 0.15 0.167 0.156 0.37 0.586 0.58969659666908 1.15692366623566 0.9661 0.7899 1444715 Maybridge4_001948 Cc1nc2cc(C)ccn2c1c3nnco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I13 compound treatment 0.125 0.114 0.26 0.313 0.302 0.71 0.085 0.0886965966690804 0.174013539132909 0.6593 0.8496 3063411 Maybridge4_001949 Cc1cc(C)c(C#N)c(Sc2ncnc3c2sc4nc(C)cc(C)c43)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I14 compound treatment 0.167 0.156 0.35 0.929 0.918 2.16 0.244 0.24769659666908 0.485955076476896 1.7308 0.7719 3179589 Maybridge4_001950 COc1ccc(cc1)n2c(n[nH]c2=S)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I15 compound treatment 0.154 0.143 0.32 0.182 0.171 0.4 -0.123 -0.11930340333092 -0.234060924813942 0.2836 0.5004 3179590 Maybridge4_001951 CNC(=S)N1N=C2C(CCc3ccccc23)C1c4ccc(OC)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I16 compound treatment -0.25 -0.261 -0.59 -0.538 -0.549 -1.29 -0.121 -0.11730340333092 -0.230137131891377 -1.2178 -0.8475 3063412 Maybridge4_001952 CCOC(=O)N1CCc2c(C1)sc3[nH]c(=S)n(c4ccccc4)c(=O)c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I17 compound treatment -0.231 -0.242 -0.55 0.0 -0.0106 -0.02 -0.078 -0.0743034033309196 -0.14577558405621 -0.4137 -0.7315 3179591 Maybridge4_001953 COc1cc2CCn3c(C(=O)c4cccs4)c(c(C#N)c3-c2cc1OC)c5ccc(C)cc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I18 compound treatment 0.5 0.489 1.1 0.727 0.716 1.69 0.087 0.0906965966690804 0.177937332055475 1.7119 0.8469 3063413 Maybridge4_001954 Fc1ccc(CN2C(=O)/C(=C\c3ccc(F)cc3)/N=C2c4ccccc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I19 compound treatment -0.118 -0.129 -0.29 0.273 0.262 0.62 0.31 0.31369659666908 0.61544024292157 0.5436 0.5915 3179592 Maybridge4_001955 CCC(C)[C@H](NC(=O)c1ccco1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I20 compound treatment -0.588 -0.599 -1.35 -1.0 -1.01 -2.38 -0.815 -0.81130340333092 -1.59169327602174 -3.0713 -0.9708 3179593 Maybridge4_001956 COc1cccc(c1)C(=O)c2sc3nsc(SCc4ccccc4)c3c2N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I21 compound treatment 0.25 0.239 0.54 -0.4 -0.411 -0.97 -0.095 -0.0913034033309196 -0.17912782389802 -0.3503 -0.3127 3063414 Maybridge4_001957 Cc1cc(C)c2c(N)c(sc2n1)c3nnc(SCC(=O)c4ccccc4)n3CC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I22 compound treatment -0.214 -0.225 -0.51 -0.182 -0.193 -0.45 -0.246 -0.24230340333092 -0.475374189551744 -0.8291 -0.9989 3179594 Maybridge4_001958 C=CCn1nc2CSc3ccccc3-n2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I23 mock treatment 0.067 0.0558 0.13 -0.077 -0.0876 -0.21 -0.056 -0.0523034033309196 -0.102613861907986 -0.1055 -0.4024 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 I24 mock treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 -0.157 -0.15330340333092 -0.300765404497562 -0.295 -0.833 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J01 compound treatment 0.267 0.256 0.58 0.385 0.374 0.88 0.838 0.84169659666908 1.65132157447896 1.7949 0.9165 3179595 Maybridge4_001959 CCOC(=O)CSc1nc(CN2c3ccccc3Sc4ccccc24)n[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J02 compound treatment -0.077 -0.0882 -0.2 -0.091 -0.102 -0.24 2.038 2.04169659666908 2.68761782917179 1.299 0.4801 1402836 Maybridge4_001960 NS(=O)(=O)c1ccc(Cl)cc1Sc2ccccc2C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J03 compound treatment 0.0 -0.0112 -0.03 0.3 0.289 0.68 0.205 0.20869659666908 0.409441114486862 0.6149 0.7736 3179596 Maybridge4_001961 CCOC(=O)Cn1c(nc(c1c2ccccc2)c3ccccc3)c4cccnc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J04 compound treatment 4.0 3.99 3.76 4.3 4.29 3.99 5.25 5.25369659666908 3.48624628766612 6.4872 0.9985 1114912 Maybridge4_001962 NNC(=O)CNC(=O)c1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J05 compound treatment -0.364 -0.375 -0.85 -0.333 -0.344 -0.81 -0.044 -0.0403034033309196 -0.0790711043725902 -1.0005 -0.8534 3179597 Maybridge4_001963 Fc1ccc(COc2nc(cc(c3ccco3)c2C#N)c4cccs4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J06 compound treatment 0.083 0.0718 0.16 0.273 0.262 0.62 0.208 0.21169659666908 0.41532680387071 0.6897 0.9057 3063348 Maybridge4_001964 FC(F)(F)C(NCc1ccccn1)(NC(=O)c2cccnc2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J07 compound treatment 0.167 0.156 0.35 0.417 0.406 0.96 0.275 0.27869659666908 0.546773866776668 1.0705 0.926 3179598 Maybridge4_001965 COc1ccc(/N=C/c2cn(cc2\C=N\c3ccc(OC)cc3)c4ccc(OC)cc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J08 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 -0.173 -0.16930340333092 -0.332155747878089 0.0162 0.0318 1550362 Maybridge4_001966 OC(=O)c1ccccc1NC(=O)OCC2c3ccccc3-c4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J09 compound treatment 0.077 0.0658 0.15 0.1 0.0894 0.21 0.078 0.0816965966690804 0.160280263903928 0.2997 0.9882 3179599 Maybridge4_001967 CC1(C)CC(=O)C=C(C1)Sc2nc3cc(Cl)ccc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J10 compound treatment -0.077 -0.0882 -0.2 -0.091 -0.102 -0.24 0.196 0.19969659666908 0.391784046335315 -0.0265 -0.053 1156147 Maybridge4_001968 COc1ccc2nc3n(C)c(=O)n(C)c(=O)c3cc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J11 compound treatment 0.455 0.444 1.0 0.0 -0.0106 -0.02 0.599 0.60269659666908 1.18242832023234 1.2459 0.8043 3179600 Maybridge4_001969 O=C1C2=C(NC(=S)NC2c3ccccc3)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J12 compound treatment -0.071 -0.0822 -0.19 0.25 0.239 0.56 0.225 0.22869659666908 0.44867904371252 0.4773 0.6419 1727811 Maybridge4_001970 COc1cc(CCC(C)NC(=O)c2ccco2)ccc1OC(=O)c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J13 compound treatment -0.143 -0.154 -0.35 0.0 -0.0106 -0.02 -0.175 -0.17130340333092 -0.336079540800655 -0.409 -0.845 3063350 Maybridge4_001971 COc1ccc(C#N)cc1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J14 compound treatment -0.077 -0.0882 -0.2 -0.25 -0.261 -0.61 0.151 0.15469659666908 0.303498705577583 -0.2934 -0.412 1014022 Maybridge4_001972 O=S(=O)(Cc1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J15 compound treatment 0.25 0.239 0.54 0.545 0.534 1.26 -0.09 -0.0863034033309196 -0.169318341591605 0.9389 0.6813 3179601 Maybridge4_001973 Nc1n/c(=N\c2ccccc2)/n(c3ccccc3)c(=N)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J16 compound treatment 0.273 0.262 0.59 0.222 0.211 0.5 0.437 0.44069659666908 0.864601093504504 1.1271 0.9725 3063351 Maybridge4_001974 FC(F)(F)c1ccccc1/N=C/2\CCCc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J17 compound treatment 0.091 0.0798 0.18 0.389 0.378 0.89 -0.029 -0.0253034033309196 -0.0496426574533461 0.5892 0.6478 3179602 Maybridge4_001975 COCOc1ccc(cc1OC)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J18 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 0.002 0.00569659666908038 0.011176132846425 -0.2398 -0.5957 1465673 Maybridge4_001976 CC(Nc1ccccc1)(C#N)c2ccc(F)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J19 compound treatment 0.467 0.456 1.03 0.308 0.297 0.7 0.034 0.0376965966690804 0.073956819607479 1.0399 0.8351 3179603 Maybridge4_001977 c1ccc(cc1)c2nnc(o2)c3cccc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J20 compound treatment -0.917 -0.928 -2.09 -0.111 -0.122 -0.29 0.059 0.0626965966690804 0.123004231139553 -1.302 -0.6156 1519121 Maybridge4_001978 CC(Oc1ccccc1c2ccccc2)c3n[nH]c(=S)n3c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J21 compound treatment -0.154 -0.165 -0.37 0.1 0.0894 0.21 0.016 0.0196965966690804 0.0386426833043861 -0.0712 -0.1658 3063353 Maybridge4_001979 COC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J22 compound treatment -0.5 -0.511 -1.15 -0.2 -0.211 -0.5 -0.044 -0.0403034033309196 -0.0790711043725902 -0.9969 -0.7933 1009264 Maybridge4_001980 CC(NC(=O)C)c1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J23 mock treatment -0.1 -0.111 -0.25 0.25 0.239 0.56 -0.021 -0.0173034033309196 -0.0339474857630826 0.1609 0.2606 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 J24 mock treatment -0.143 -0.154 -0.35 -0.083 -0.0936 -0.22 -0.314 -0.31030340333092 -0.608783148918984 -0.6792 -0.9244 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K01 compound treatment 0.733 0.722 1.63 0.467 0.456 1.07 0.996 0.99969659666908 1.96130121536167 2.6916 0.9734 3179604 Maybridge4_001981 OC(=O)CSCC(=O)N1CCCN(CC1)c2ccc(cn2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K02 compound treatment -0.5 -0.511 -1.15 -0.1 -0.111 -0.26 0.451 0.45469659666908 0.892067643962465 -0.3004 -0.2029 3063380 Maybridge4_001982 CCOC(=O)c1nnn2c1nc(SCC(=O)N)c3ccccc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K03 compound treatment 0.667 0.656 1.48 0.727 0.716 1.69 0.725 0.72869659666908 1.42962727435399 2.6519 0.9974 3179605 Maybridge4_001983 COc1ccc(NC(=O)c2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K04 compound treatment 0.083 0.0718 0.16 -0.1 -0.111 -0.26 0.78 0.78369659666908 1.53753157972455 0.831 0.53 3063381 Maybridge4_001984 CNC(=O)NC(=O)CSc1nnc(c2ccncc2)n1Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K05 compound treatment 0.2 0.189 0.43 0.308 0.297 0.7 0.361 0.36469659666908 0.715496962447 1.0628 0.9773 3179606 Maybridge4_001985 S=C(NCC1CC(=NO1)c2ccccc2)NCc3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K06 compound treatment -0.375 -0.386 -0.87 -0.083 -0.0936 -0.22 0.217 0.22069659666908 0.432983872022257 -0.3797 -0.3809 3179607 Maybridge4_001986 CCOc1nc-2c(Cc3ccccc32)c(c4ccco4)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K07 compound treatment 0.0 -0.0112 -0.03 0.3 0.289 0.68 0.441 0.44469659666908 0.872448679349635 0.8823 0.797 3063383 Maybridge4_001987 Sc1nnc(Cc2ccsc2)n1Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K08 compound treatment 0.182 0.171 0.39 -0.8 -0.811 -1.91 0.404 0.40769659666908 0.799858510282167 -0.4168 -0.1982 3179608 Maybridge4_001988 O=c1[nH]c-2c(CCc3ccccc32)c(c1C#N)c4cccnc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K09 compound treatment 0.368 0.357 0.8 -0.458 -0.469 -1.1 -0.146 -0.14230340333092 -0.27918454342345 -0.3333 -0.2393 3063384 Maybridge4_001989 C=CCSc1c2CCCc2c(C#N)c3nc4ccccc4n13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K10 compound treatment 0.308 0.297 0.67 0.696 0.685 1.61 0.617 0.62069659666908 1.21774245653543 2.0203 0.9492 3179609 Maybridge4_001990 O=C(N1CCCn2c(SCc3ccccc3)nnc12)c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K11 compound treatment -0.364 -0.375 -0.85 -0.1 -0.111 -0.26 -0.416 -0.41230340333092 -0.808896587969844 -1.1054 -0.9221 3063386 Maybridge4_001991 CCNC(=S)Nc1sc2CC(C)CCc2c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K12 compound treatment 0.067 0.0558 0.13 0.214 0.203 0.48 0.273 0.27669659666908 0.542850073854102 0.6623 0.9017 3179610 Maybridge4_001992 Cc1sc2nc3SCC(=Nn3c(=O)c2c1C)c4ccc(F)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K13 compound treatment -0.733 -0.744 -1.68 -0.923 -0.934 -2.2 -1.228 -1.22430340333092 -2.40195651453159 -3.6232 -0.9895 3063387 Maybridge4_001993 CCOC(=O)c1oc2nc(cc(c3ccco3)c2c1N)c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K14 compound treatment -0.286 -0.297 -0.67 -0.455 -0.466 -1.1 0.41 0.41369659666908 0.811629889049864 -0.5505 -0.3624 3179611 Maybridge4_001994 C1Sc2ccccc2-n3c(nnc13)c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K15 compound treatment 0.25 0.239 0.54 0.455 0.444 1.05 0.246 0.24969659666908 0.489878869399462 1.1972 0.9398 3179694 Maybridge4_001995 CCOC(=O)c1nnn2c1n(C)c(=O)c3ccccc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K16 compound treatment 0.091 0.0798 0.18 0.2 0.189 0.45 0.311 0.31469659666908 0.617402139382853 0.7176 0.9172 3063389 Maybridge4_001996 O=c1c(nnc2sc3ccccc3n12)N4CCOCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K17 compound treatment 0.286 0.275 0.62 0.25 0.239 0.56 0.151 0.15469659666908 0.303498705577583 0.8581 0.9635 3179695 Maybridge4_001997 CCOC(=O)C1=NN(C2C1c3cccc4cccc2c34)c5ccc(C)cc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K18 compound treatment -0.214 -0.225 -0.51 0.154 0.143 0.34 0.783 0.78669659666908 1.5434172691084 0.7929 0.4778 3063390 Maybridge4_001998 Clc1ccccc1/C=C\2/N=C(N(CC=C)C2=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K19 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.1 0.10369659666908 0.203441986052153 0.2244 0.7639 3179696 Maybridge4_001999 O=C(NCC1COc2ccccc2O1)Nc3csc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K20 compound treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 0.159 0.16269659666908 0.319193877267846 0.3727 0.7842 3179697 Maybridge4_002000 CNC(=O)NC(=O)CSc1ncnc2sc(cc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K21 compound treatment -0.05 -0.0612 -0.14 0.846 0.835 1.97 -0.118 -0.11430340333092 -0.224251442507528 0.9256 0.4668 3063391 Maybridge4_002001 Cc1cc(C)c2c(N)c(sc2n1)c3nnc(SCc4ccc(Cl)cc4)n3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K22 compound treatment 0.077 0.0658 0.15 0.2 0.189 0.45 0.462 0.46569659666908 0.913648505036577 0.8704 0.8473 3179698 Maybridge4_002002 S=c1[nH]nc(CSc2nc(cn2c3ccccc3)c4ccccc4)n1c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K23 mock treatment 0.182 0.171 0.39 0.1 0.0894 0.21 -0.106 -0.10230340333092 -0.200708684972132 0.2279 0.4723 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 K24 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.023 -0.0193034033309196 -0.0378712786856485 -0.0508 -0.9794 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L01 compound treatment -0.333 -0.344 -0.78 -0.826 -0.837 -1.97 -0.273 -0.26930340333092 -0.528345394006383 -1.8892 -0.8664 3063422 Maybridge4_002003 CCOC(=O)CSc1nc(SCC(=O)OCC)c2c3CCCc3sc2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L02 compound treatment 0.538 0.527 1.19 0.923 0.912 2.15 0.957 0.96069659666908 1.88478725337163 3.013 0.974 1536081 Maybridge4_002004 OC(=O)c1ccccc1Sc2ccccc2S(=O)(=O)NC3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L03 compound treatment -0.286 -0.297 -0.67 -0.286 -0.297 -0.7 -0.473 -0.46930340333092 -0.920724686262971 -1.3211 -0.9893 3179699 Maybridge4_002005 C=CCn1c(nc(c1c2ccccc2)c3ccccc3)c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L04 compound treatment 0.267 0.256 0.58 0.833 0.822 1.93 0.868 0.87169659666908 1.71017846831745 2.4373 0.9212 1430538 Maybridge4_002006 COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c2cccc(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L05 compound treatment -1.643 -1.65 -3.73 0.071 0.0604 0.14 2.041 2.04469659666908 2.68904181967903 -0.5181 -0.1127 3179700 Maybridge4_002007 N=c1n(Nc2ccccc2)cnc3sc4CCCc4c13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L06 compound treatment -0.714 -0.725 -1.63 -0.833 -0.844 -1.98 -1.104 -1.10030340333092 -2.15868135333251 -3.3358 -0.9937 3063426 Maybridge4_002008 Cc1ccc(cc1)C(=O)NC(NCc2ccco2)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L07 compound treatment 0.143 0.132 0.3 0.167 0.156 0.37 -0.153 -0.14930340333092 -0.292917818652431 0.2149 0.3863 3179701 Maybridge4_002009 Brc1ccc(s1)c2ccc(Br)s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L08 compound treatment 0.389 0.378 0.85 0.533 0.522 1.23 0.841 0.84469659666908 1.65720726386281 2.158 0.9668 1371799 Maybridge4_002010 CCOC(=O)C(C)Oc1ccc2c(cc(=O)oc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L09 compound treatment 0.357 0.346 0.78 0.556 0.545 1.28 0.123 0.12669659666908 0.248565604661661 1.3343 0.8768 1134767 Maybridge4_002011 C1C(=Cc2ccccc12)N3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L10 compound treatment 0.333 0.322 0.73 0.714 0.703 1.65 0.366 0.36969659666908 0.725306444753415 1.793 0.9209 1364288 Maybridge4_002012 O=C(NC1CCN(CC1)C(=O)C2CCC2)C3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L11 compound treatment 0.176 0.165 0.37 0.071 0.0604 0.14 -0.664 -0.66030340333092 -1.29544691036801 -0.4514 -0.3331 1570440 Maybridge4_002013 Oc1cc(Cc2ccccc2)cnc1CN3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L12 compound treatment -0.2 -0.211 -0.48 -0.294 -0.305 -0.72 -0.517 -0.51330340333092 -1.00704813055942 -1.2699 -0.9588 1227426 Maybridge4_002014 CC(C)C1CCC(C)CC1N(Cc2ccccc2)C(=O)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L13 compound treatment 0.35 0.339 0.76 1.682 1.67 2.97 2.183 2.18669659666908 2.75368024878548 3.7458 0.9088 1583701 Maybridge4_002015 N[C@@H](CO)CSCc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L14 compound treatment 0.118 0.107 0.24 -0.437 -0.448 -1.05 -0.119 -0.11530340333092 -0.226213338968811 -0.5995 -0.5432 1368346 Maybridge4_002016 COc1cc(CCc2cc(OC)c(C)cc2OC)c(OC)cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L15 compound treatment 0.133 0.122 0.27 0.125 0.114 0.27 0.174 0.17769659666908 0.34862232418709 0.5152 0.9927 3063428 Maybridge4_002017 FC(F)(F)C(NC(=O)c1ccccc1)(Nc2ccccc2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L16 compound treatment -0.412 -0.423 -0.95 -0.5 -0.511 -1.2 -0.454 -0.45030340333092 -0.883448653498595 -1.7542 -0.9911 1023708 Maybridge4_002018 COc1ccc(cc1)c2nc3ccccc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L17 compound treatment 0.067 0.0558 0.13 0.0 -0.0106 -0.02 -0.029 -0.0253034033309196 -0.0496426574533461 0.0296 0.2153 1344186 Maybridge4_002019 CC(=O)N1C(C(=O)NC1=S)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L18 compound treatment -0.222 -0.233 -0.53 -0.187 -0.198 -0.46 -0.22 -0.21630340333092 -0.424364881558388 -0.8168 -0.9961 3179703 Maybridge4_002020 CC(C)C(C)(Nc1ccccc1)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L19 compound treatment 0.0 -0.0112 -0.03 0.071 0.0604 0.14 -0.078 -0.0743034033309196 -0.14577558405621 -0.0166 -0.0811 1047316 Maybridge4_002021 OC(=O)c1ccc(s1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L20 compound treatment 0.273 0.262 0.59 0.273 0.262 0.62 0.469 0.47269659666908 0.927381780265558 1.2326 0.9777 3179704 Maybridge4_002022 Brc1ccccc1C(=O)c2ccc-3c(c2)C(=O)c4ccccc43 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L21 compound treatment 0.071 0.0598 0.13 0.556 0.545 1.28 -0.209 -0.20530340333092 -0.402784020484275 0.5861 0.4336 3063451 Maybridge4_002023 FC(F)(F)C(NC(=O)c1ccccc1)(OCc2ccccc2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L22 compound treatment -0.118 -0.129 -0.29 0.214 0.203 0.48 -0.117 -0.11330340333092 -0.222289546046245 -0.0202 -0.0334 3179705 Maybridge4_002024 CCOC(=O)CSc1nncc(=O)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L23 mock treatment 0.19 0.179 0.4 0.235 0.224 0.53 0.326 0.32969659666908 0.646830586302097 0.911 0.9826 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 L24 mock treatment 0.053 0.0418 0.09 0.0 -0.0106 -0.02 -0.134 -0.13030340333092 -0.255641785888055 -0.1075 -0.393 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M01 compound treatment -0.308 -0.319 -0.72 0.154 0.143 0.34 -0.372 -0.36830340333092 -0.722573143673394 -0.6377 -0.5938 3063453 Maybridge4_002025 Cc1ccc(CNC(=O)Nc2ccccc2)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M02 compound treatment 0.267 0.256 0.58 -0.714 -0.725 -1.7 -0.044 -0.0403034033309196 -0.0790711043725902 -0.6969 -0.3869 3179706 Maybridge4_002026 CCOC(=O)c1nnn2c1nc(SCc3ccc(F)cc3)c4ccccc42 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M03 compound treatment -0.154 -0.165 -0.37 0.2 0.189 0.45 -0.385 -0.38130340333092 -0.748077797670073 -0.3896 -0.4114 3179707 Maybridge4_002027 O=C(Nc1ccc(OCc2ccccc2)cc1)OCC3CN(Cc4ccccc4)CCO3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M04 compound treatment -0.429 -0.44 -0.99 -0.182 -0.193 -0.45 -0.534 -0.53030340333092 -1.04040037040123 -1.4351 -0.9521 3063456 Maybridge4_002028 O=C(CC(C(=O)N1CCc2ccccc12)C(=O)N3CCc4ccccc34)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M05 compound treatment 0.231 0.22 0.5 0.111 0.1 0.24 -0.095 -0.0913034033309196 -0.17912782389802 0.319 0.5525 3179708 Maybridge4_002029 O=C(OCC1CC(=NO1)c2ccccc2)c3cccc(n3)C(=O)OCC4CC(=NO4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M06 compound treatment -0.067 -0.0782 -0.18 0.4 0.389 0.92 0.02 0.0236965966690804 0.0464902691495179 0.454 0.4861 3063457 Maybridge4_002030 CC1=Nn2c(Cn3nnc4ccccc34)nnc2SC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M07 compound treatment -0.5 -0.511 -1.15 -0.545 -0.556 -1.31 -0.703 -0.69930340333092 -1.37196087235805 -2.2119 -0.9974 3179709 Maybridge4_002031 C/C(=N\O)/C(C)(C)Nc1ccc(cc1)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M08 compound treatment 0.125 0.114 0.26 0.571 0.56 1.32 0.549 0.55269659666908 1.08433349716819 1.5353 0.8894 3063458 Maybridge4_002032 O=C(Oc1cc(=O)oc2c3cccc4CCn(c(=O)c12)c43)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M09 compound treatment 0.286 0.275 0.62 -0.091 -0.102 -0.24 0.216 0.21969659666908 0.431021975560974 0.4685 0.5919 2096080 Maybridge4_002033 CCOC(=O)c1sc2n(c3ccccc3)c(=S)n(c4ccccc4)c(=O)c2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M10 compound treatment 0.071 0.0598 0.13 0.182 0.171 0.4 0.099 0.10269659666908 0.20148008959087 0.427 0.9075 3179710 Maybridge4_002034 CCOC(=O)N1CCc2c(C#N)c(NC(=O)CN3CCc4ccccc34)sc2C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M11 compound treatment 0.267 0.256 0.58 0.0 -0.0106 -0.02 0.109 0.11269659666908 0.221099054203699 0.4462 0.7219 3063459 Maybridge4_002035 O=C(COc1nc(cc(c2cccs2)c1C#N)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M12 compound treatment 0.143 0.132 0.3 -0.167 -0.178 -0.42 -0.027 -0.0233034033309196 -0.0457188645307803 -0.096 -0.1866 3063460 Maybridge4_002036 O=c1n(CN2CCOCC2)nc3sc4ccccc4n3c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M13 compound treatment -0.214 -0.225 -0.51 -0.143 -0.154 -0.36 0.004 0.00769659666908038 0.0150999257689909 -0.4929 -0.7909 3179711 Maybridge4_002037 Nc1c(oc2nc(cc(c3cccs3)c12)c4ccco4)C(=O)c5ccc(Cl)cc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M14 compound treatment 0.308 0.297 0.67 0.75 0.739 1.74 0.636 0.63969659666908 1.25501848929981 2.1152 0.9414 3063486 Maybridge4_002038 Cc1nc2n(ncc2c(=O)n1NC(=O)Nc3ccc(Cl)c(Cl)c3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M15 compound treatment 0.167 0.156 0.35 0.2 0.189 0.45 0.039 0.0426965966690804 0.0837663019138937 0.5084 0.8865 3179712 Maybridge4_002039 CCOC(=O)c1nnn2c1n(CC=C)c(=O)c3ccccc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M16 compound treatment -0.214 -0.225 -0.51 0.25 0.239 0.56 -0.307 -0.30330340333092 -0.595049873690003 -0.3114 -0.3231 3063487 Maybridge4_002040 COC(=O)C1=C(C)N=C2SC(=C(N)N2C1c3cccs3)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M17 compound treatment -0.077 -0.0882 -0.2 0.105 0.0944 0.22 -0.148 -0.14430340333092 -0.283108336346016 -0.15 -0.3648 3179713 Maybridge4_002041 O=C/1NN=C(\C1=C\2/OC(=CS2)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M18 compound treatment -0.333 -0.344 -0.78 0.0 -0.0106 -0.02 -0.222 -0.21830340333092 -0.428288674480953 -0.7095 -0.8004 3179714 Maybridge4_002042 Clc1ccc(CN2C(=O)/C(=C\c3cccs3)/N=C2c4ccccc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M19 compound treatment 0.133 0.122 0.27 0.4 0.389 0.92 0.506 0.50969659666908 0.999971949333026 1.2648 0.9141 3063489 Maybridge4_002043 COc1ccc(cc1)n2ncc(NC(=O)N3CCOCC3)c2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M20 compound treatment 0.278 0.267 0.6 0.125 0.114 0.27 0.019 0.0226965966690804 0.0445283726882349 0.5284 0.8 3179715 Maybridge4_002044 O=c1c(nc(nn1CN2CCOCC2)c3ccccc3)C(CN4CCOCC4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M21 compound treatment -0.211 -0.222 -0.5 0.091 0.0804 0.19 -0.01 -0.00630340333091962 -0.0123666246889703 -0.187 -0.3493 3063490 Maybridge4_002045 Clc1ccccc1C2C3CCc4ccccc4C3=NN2C(=O)c5cccs5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M22 compound treatment 0.071 0.0598 0.13 0.091 0.0804 0.19 0.193 0.19669659666908 0.385898356951466 0.4099 0.91 3179716 Maybridge4_002046 CCOC(=O)c1cnc(nc1N)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M23 mock treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 0.072 0.0756965966690804 0.148508885136231 0.3171 0.7024 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 M24 mock treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 -0.083 -0.0793034033309196 -0.155585066362625 -0.2111 -0.8683 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N01 compound treatment 0.286 0.275 0.62 0.385 0.374 0.88 0.503 0.50669659666908 0.994086259949178 1.4401 0.9827 3063492 Maybridge4_002047 O=C1CSc2nnc(c3ccccc3)n12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N02 compound treatment 0.381 0.37 0.83 0.308 0.297 0.7 1.211 1.21469659666908 2.16472917966717 2.135 0.8812 1229835 Maybridge4_002048 OC(=O)c1ccccc1Sc2ccccc2S(=O)(=O)NC3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N03 compound treatment -1.429 -1.44 -3.25 -0.917 -0.928 -2.18 -1.421 -1.41730340333092 -2.7806025315592 -4.7394 -0.9876 1256899 Maybridge4_002049 c1csc(c1)c2nc(c([nH]2)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N04 compound treatment 0.364 0.353 0.8 0.1 0.0894 0.21 0.332 0.33569659666908 0.658601965069795 0.9609 0.9118 3178130 Maybridge4_002050 CCCc1cc(O)nc(SC/C=C/c2ccccc2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N05 compound treatment 0.182 0.171 0.39 0.077 0.0664 0.16 -0.089 -0.0853034033309196 -0.167356445130322 0.2159 0.4819 3178131 Maybridge4_002051 CCNc1nc(SCC(=O)NC(=O)NCc2ccccc2)nc3sc4CN(C)CCc4c13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N06 compound treatment 0.077 0.0658 0.15 -0.091 -0.102 -0.24 0.222 0.22569659666908 0.442793354328672 0.2033 0.3876 3063494 Maybridge4_002052 CC1CN=C(S1)N(C2CCCCC2)C(=O)Nc3cccc(Cl)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N07 compound treatment 0.429 0.418 0.94 0.364 0.353 0.83 0.279 0.28269659666908 0.554621452621799 1.344 0.9787 3178132 Maybridge4_002053 Cc1ccc(OC(=O)OCSc2nnn[nH]2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N08 compound treatment -0.308 -0.319 -0.72 0.222 0.211 0.5 0.23 0.23369659666908 0.458488526018935 0.1365 0.1382 1423044 Maybridge4_002054 CC(Oc1ccc2c(cc(=O)oc2c1)c3ccccc3)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N09 compound treatment 0.429 0.418 0.94 0.2 0.189 0.45 0.194 0.19769659666908 0.387860253412749 1.0249 0.9219 1177114 Maybridge4_002055 Brc1ccc(cc1)N2C(=O)C3=C(C2=O)C(=NCCN3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N10 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 0.392 0.39569659666908 0.776315752746771 0.2835 0.3461 1659522 Maybridge4_002056 Clc1cccc(Cl)c1C(=O)N2CCC(CC2)NC(=O)C3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N11 compound treatment 0.364 0.353 0.8 0.1 0.0894 0.21 0.355 0.35869659666908 0.703725583679302 0.9869 0.9116 1381385 Maybridge4_002057 CN1C(=O)N(c2ccc(Cl)cc2)C(C)(O)CC1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N12 compound treatment 0.214 0.203 0.46 0.231 0.22 0.52 0.609 0.61269659666908 1.20204728484517 1.2573 0.9067 1409714 Maybridge4_002058 COc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N13 compound treatment 0.308 0.297 0.67 0.8 0.789 1.86 0.674 0.67769659666908 1.32957055482856 2.2261 0.9354 1704266 Maybridge4_002059 CC(C)(C)C(=O)Nc1ccccc1Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N14 compound treatment -0.238 -0.249 -0.56 -1.412 -1.42 -3.35 -2.279 -2.27530340333092 -4.46390969533996 -4.8337 -0.862 3178133 Maybridge4_002060 NNC(=O)c1cc(S)ncn1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N15 compound treatment 0.385 0.374 0.84 0.462 0.451 1.06 0.23 0.23369659666908 0.458488526018935 1.3643 0.9534 3063524 Maybridge4_002061 CC(=O)NC(Nc1ccccc1)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N16 compound treatment -0.727 -0.738 -1.66 0.1 0.0894 0.21 0.291 0.29469659666908 0.578164210157194 -0.5054 -0.2849 3178134 Maybridge4_002062 C/C(=N\c1ccccc1C(F)(F)F)/c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N17 compound treatment 0.3 0.289 0.65 0.3 0.289 0.68 0.077 0.0806965966690804 0.158318367442645 0.8604 0.9007 1020871 Maybridge4_002063 O=C1NC(C(=O)N1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N18 compound treatment 0.353 0.342 0.77 0.125 0.114 0.27 0.109 0.11269659666908 0.221099054203699 0.7279 0.8608 1667495 Maybridge4_002064 Clc1ccc2[nH]c(=O)c3nc(oc3c2c1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N19 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 0.075 0.0786965966690804 0.15439457452008 -0.2114 -0.407 1670169 Maybridge4_002065 CC(C)c1ccc(cc1)S(=O)(=O)CC#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N20 compound treatment -0.071 -0.0822 -0.19 0.083 0.0724 0.17 0.012 0.0156965966690804 0.0307950974592544 0.0092 0.0363 1596128 Maybridge4_002066 CCOC(=O)C1CCN(C1=O)S(=O)(=O)Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N21 compound treatment 0.154 0.143 0.32 0.3 0.289 0.68 0.366 0.36969659666908 0.725306444753415 0.9977 0.9542 1008385 Maybridge4_002067 O=C(c1ccccc1)c2ccccc2C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N22 compound treatment -0.286 -0.297 -0.67 -0.091 -0.102 -0.24 -0.091 -0.0873034033309196 -0.171280238052888 -0.6236 -0.8525 1546853 Maybridge4_002068 Cn1c(=O)n(C)c2ncn(CC(O)CN(CC=C)CC=C)c2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N23 mock treatment 0.182 0.171 0.39 0.3 0.289 0.68 0.521 0.52469659666908 1.02940039625227 1.2097 0.9357 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 N24 mock treatment 0.067 0.0558 0.13 0.0 -0.0106 -0.02 -0.096 -0.0923034033309196 -0.181089720359303 -0.0463 -0.2085 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O01 compound treatment -0.882 -0.893 -2.01 -0.312 -0.323 -0.76 0.837 0.84069659666908 1.64935967801768 -0.6482 -0.2391 3063527 Maybridge4_002069 O=C(Nc1sccc1c2nc3ccccc3s2)Nc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O02 compound treatment -0.6 -0.611 -1.38 -0.5 -0.511 -1.2 -0.935 -0.93130340333092 -1.82712085137569 -2.5437 -0.9843 3178135 Maybridge4_002070 CCOC(=O)CSc1nnc(Cn2nnc3ccccc23)n1c4ccc(F)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O03 compound treatment 0.083 0.0718 0.16 0.091 0.0804 0.19 0.054 0.0576965966690804 0.113194748833138 0.2681 0.98 3063528 Maybridge4_002071 Cc1ccc(cc1)S(=O)(=O)NC(=O)OCC2CN(Cc3ccccc3)CCO2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O04 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.154 0.15769659666908 0.309384394961432 0.2577 0.7362 3178136 Maybridge4_002072 Cn1nc2c3ccccc3n(CC=C)c2nc1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O05 compound treatment -0.692 -0.703 -1.58 -0.8 -0.811 -1.91 -1.442 -1.43830340333092 -2.82180235724614 -3.6452 -0.9704 3178137 Maybridge4_002073 Clc1ccc(cc1)n2ncc(n2)C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O06 compound treatment -0.187 -0.198 -0.45 0.118 0.107 0.25 0.253 0.25669659666908 0.503612144628443 0.1788 0.2486 3178138 Maybridge4_002074 Brc1ccc(cc1)C2=Nn3c(Cn4nnc5ccccc45)nnc3SC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O07 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.091 0.0946965966690804 0.185784917900607 0.35 0.724 1760428 Maybridge4_002075 O=C(Nc1ccc2OCCOc2c1)c3ccc4nccnc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O08 compound treatment -0.467 -0.478 -1.08 0.2 0.189 0.45 -0.165 -0.16130340333092 -0.316460576187826 -0.5477 -0.4532 3178139 Maybridge4_002076 CNC(=O)NC(=O)CSc1nnc(o1)c2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O09 compound treatment 0.438 0.427 0.96 -0.538 -0.549 -1.29 0.453 0.45669659666908 0.895991436885031 0.3277 0.1779 3178140 Maybridge4_002077 CCOC(=O)COc1c(C#N)sc2n(c3ccccc3)c(=S)n(c4ccccc4)c(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O10 compound treatment 0.313 0.302 0.68 -0.5 -0.511 -1.2 0.044 0.0476965966690804 0.0935757842203084 -0.2467 -0.1783 3063548 Maybridge4_002078 S=c1[nH]c(=S)c2cnc(nc2[nH]1)N3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O11 compound treatment -1.187 -1.2 -2.7 -0.3 -0.311 -0.73 -0.709 -0.70530340333092 -1.38373225112574 -2.78 -0.8907 1200067 Maybridge4_002079 Cc1cc(C)c2c(N)c(sc2n1)C(=O)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O12 compound treatment 0.0 -0.0112 -0.03 0.143 0.132 0.31 -0.454 -0.45030340333092 -0.883448653498595 -0.3447 -0.3679 2102976 Maybridge4_002080 COc1ccc(cc1)C2=Nn3c(SC2)nc4sc5CCCCc5c4c3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O13 compound treatment -0.3 -0.311 -0.7 0.25 0.239 0.56 0.826 0.82969659666908 1.62777881694357 0.86 0.4624 3063550 Maybridge4_002081 Cc1cc(C)c(C#N)c(Sc2ncnc3n(Cc4ccccc4)nnc23)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O14 compound treatment -0.357 -0.368 -0.83 0.083 0.0724 0.17 0.11 0.11369659666908 0.223060950664982 -0.252 -0.2876 3178141 Maybridge4_002082 O=c1n(/N=C/c2cccs2)cnc3sc(cc13)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O15 compound treatment 0.25 0.239 0.54 0.364 0.353 0.83 0.394 0.39769659666908 0.780239545669337 1.2413 0.9845 3178142 Maybridge4_002083 CCOC(=O)c1nnn2c1n(Cc3ccc(Cl)cc3)c(=O)c4ccccc42 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O16 compound treatment 0.167 0.156 0.35 0.4 0.389 0.92 0.547 0.55069659666908 1.08040970424563 1.3555 0.9288 3063551 Maybridge4_002084 COc1cc(/C=N/n2c(C)nc3n(cnc3c2=O)c4ccccc4)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O17 compound treatment -0.077 -0.0882 -0.2 0.1 0.0894 0.21 0.05 0.0536965966690804 0.105347162988006 0.0675 0.2193 3178143 Maybridge4_002085 O=c1nc2n(nc(c3ccccc3)n2c(c1C#N)c4ccccc4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O18 compound treatment -0.095 -0.106 -0.24 0.0 -0.0106 -0.02 -0.173 -0.16930340333092 -0.332155747878089 -0.3443 -0.8395 3063552 Maybridge4_002086 C1Cc2ccccc2N1c3ncnc4sc(cc34)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O19 compound treatment 0.083 0.0718 0.16 0.091 0.0804 0.19 0.128 0.13169659666908 0.258375086968075 0.3519 0.9806 3178144 Maybridge4_002087 COc1ccc(cc1)n2ncc(NC(=O)Nc3ccc4OCCCOc4c3)c2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O20 compound treatment 0.235 0.224 0.5 0.267 0.256 0.6 0.359 0.36269659666908 0.711573169524434 1.0504 0.9904 3063553 Maybridge4_002088 Nc1ncnc2nc(ncc12)N3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O21 compound treatment 0.632 0.621 1.4 1.0 0.989 2.33 0.355 0.35869659666908 0.703725583679302 2.5581 0.9118 3178145 Maybridge4_002089 CC(=O)N1N=C2C(CCc3ccccc23)C1c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O22 compound treatment 0.313 0.302 0.68 -0.238 -0.249 -0.58 0.87 0.87369659666908 1.71410226124002 1.0448 0.54 3063554 Maybridge4_002090 Cc1cc(=O)n2ncnc2n1CC(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O23 mock treatment 0.263 0.252 0.57 0.0 -0.0106 -0.02 0.187 0.19069659666908 0.374126978183769 0.5293 0.7781 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 O24 mock treatment 0.056 0.0448 0.1 -0.067 -0.0776 -0.18 0.347 0.35069659666908 0.688030411989039 0.3502 0.4871 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P01 compound treatment -0.211 -0.222 -0.5 -0.407 -0.418 -0.98 -0.891 -0.88730340333092 -1.74079740707924 -1.8613 -0.9033 1504248 Maybridge4_002091 C1Cc2ccccc2N1c3ncnc4n(ncc34)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P02 compound treatment 0.267 0.256 0.58 0.867 0.856 2.01 0.417 0.42069659666908 0.825363164278845 1.9726 0.8758 1485949 Maybridge4_002092 CC(CN1CCN(Cc2ccccc2)CC1)N(C(=O)c3ccc(cc3)C(C)(C)C)c4ccccn4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P03 compound treatment 0.647 0.636 1.43 0.611 0.6 1.41 0.647 0.65069659666908 1.27659935037392 2.38 0.9987 3063615 Maybridge4_002093 O=C/1NNC(=N\C1=C/c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P04 compound treatment 0.429 0.418 0.94 0.412 0.401 0.94 0.294 0.29769659666908 0.584049899541043 1.4262 0.9795 3178146 Maybridge4_002094 Cn1cnnc1Sc2cc(C#N)c(C#N)cc2Sc3nncn3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P05 compound treatment 0.111 0.0998 0.23 0.381 0.37 0.87 0.023 0.0266965966690804 0.0523759585333667 0.6633 0.7357 3063618 Maybridge4_002095 CCNc1nc(SCc2ccc(Cl)cc2)nc3sc4CN(C)CCc4c13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P06 compound treatment 0.056 0.0448 0.1 -0.059 -0.0696 -0.16 -0.462 -0.45830340333092 -0.899143825188859 -0.5553 -0.6039 3178147 Maybridge4_002096 Cn1cnc(c1C#N)n2oo2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P07 compound treatment 0.333 0.322 0.73 0.438 0.427 1.01 -0.035 -0.0313034033309196 -0.0614140362210438 0.9639 0.7765 1405262 Maybridge4_002097 O=C(NCc1ccccc1)NC2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P08 compound treatment 0.35 0.339 0.76 0.684 0.673 1.58 -0.424 -0.42030340333092 -0.824591759660107 0.8795 0.4528 1585718 Maybridge4_002098 CCOC(=O)C(C)Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P09 compound treatment -0.389 -0.4 -0.9 0.25 0.239 0.56 0.14 0.14369659666908 0.281917844503471 -0.0328 -0.0298 3178148 Maybridge4_002099 COC(=O)/C(=C/C(=O)c1c(F)c(F)c(OC)c(F)c1F)/O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P10 compound treatment 0.167 0.156 0.35 0.688 0.677 1.59 0.485 0.48869659666908 0.958772123646085 1.6764 0.8857 1497616 Maybridge4_002100 O=C(Cc1ccccc1)NC2CCN(CC2)C(=O)C3CCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P11 compound treatment 0.111 0.0998 0.23 0.0 -0.0106 -0.02 -0.025 -0.0213034033309196 -0.0417950716082144 0.0914 0.3971 3178149 Maybridge4_002101 O=c1ccc2CCCCc2n1CCC#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P12 compound treatment -0.5 -0.511 -1.15 -0.437 -0.448 -1.05 -0.509 -0.50530340333092 -0.991352958869157 -1.8455 -0.9981 1054556 Maybridge4_002102 Cc1ccc(NS(=O)(=O)c2ccccc2)c(NS(=O)(=O)c3ccccc3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P13 compound treatment 0.0 -0.0112 -0.03 0.476 0.465 1.09 0.665 0.66869659666908 1.31191348667701 1.375 0.8046 1043550 Maybridge4_002103 OC1CCN(Cc2ccccc2)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P14 compound treatment 0.118 0.107 0.24 0.789 0.778 1.83 -0.034 -0.0303034033309196 -0.0594521397597608 1.162 0.6288 1240290 Maybridge4_002104 CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P15 compound treatment 0.071 0.0598 0.13 0.143 0.132 0.31 -0.014 -0.0103034033309196 -0.0202142105341021 0.246 0.7235 3063648 Maybridge4_002105 CC(=O)NC(NCc1ccccc1)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P16 compound treatment 0.476 0.465 1.05 -0.043 -0.0536 -0.13 -0.13 -0.12630340333092 -0.247794200042923 0.3891 0.3589 3178234 Maybridge4_002106 CC(C)[C@H]1COC(=N1)c2cccc(n2)C3=N[C@H](CO3)C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P17 compound treatment -0.15 -0.161 -0.36 -0.5 -0.511 -1.2 -0.347 -0.34330340333092 -0.673525732141321 -1.2921 -0.9072 3063650 Maybridge4_002107 CC(O)/C=C/c1cccc[n+]1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P18 compound treatment 0.429 0.418 0.94 0.0 -0.0106 -0.02 0.367 0.37069659666908 0.727268341214698 0.9493 0.7976 3178235 Maybridge4_002108 CCOC(=O)C1=C(C)N(C(=O)Oc2ccccc2)C(=NC1c3ccccc3)SC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P19 compound treatment 0.0 -0.0112 -0.03 0.176 0.165 0.39 -0.52 -0.51630340333092 -1.01293381994327 -0.3747 -0.3452 3063651 Maybridge4_002109 CN1C(=O)/C(=C\Nc2ccc(Cl)cc2)/C(=O)c3c1n(C)c(=O)n(C)c3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P20 compound treatment -0.333 -0.344 -0.78 -0.214 -0.225 -0.53 0.0 0.00369659666908038 0.0072523399238591 -0.7487 -0.7977 1466385 Maybridge4_002110 COC(=O)C1=C(C)NC(=C(C1C)C(=O)OC)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P21 compound treatment -1.273 -1.28 -2.89 -0.95 -0.961 -2.26 -0.858 -0.85430340333092 -1.6760548238569 -3.9435 -0.9769 1646281 Maybridge4_002111 COc1cccc(c1)c2ncc(o2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P22 compound treatment 0.267 0.256 0.58 0.467 0.456 1.07 0.497 0.50069659666908 0.98231488118148 1.52 0.971 1592521 Maybridge4_002112 O=C(Nc1ccccc1)N(Cc2ccccc2)c3cccc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P23 mock treatment 0.0 -0.0112 -0.03 -0.067 -0.0776 -0.18 0.192 0.19569659666908 0.383936460490183 0.1018 0.2389 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2054 P24 mock treatment 0.235 0.224 0.5 0.278 0.267 0.63 0.137 0.14069659666908 0.276032155119622 0.8139 0.9548 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A01 compound treatment -0.267 -0.278 -0.63 0.333 0.322 0.76 -0.388 -0.38430340333092 -0.753963487053921 -0.3594 -0.2899 3178236 Maybridge4_002113 CCOC(=O)c1c(C)n[nH]c1/N=C/c2ccc(OC)c(OC)c2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A02 compound treatment 0.083 0.0718 0.16 0.182 0.171 0.4 -0.222 -0.21830340333092 -0.428288674480953 0.079 0.1295 3178237 Maybridge4_002114 CS/C(=C(/C#N)\S(=O)(=O)c1ccc(Cl)cc1)/NC2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A03 compound treatment 0.333 0.322 0.73 0.4 0.389 0.92 0.258 0.26169659666908 0.513421626934857 1.2442 0.9748 1739670 Maybridge4_002115 O=C(C(C(=O)N1CCCCC1)C2(CC3CC4CC(C3)C2)C4)N5CCCCC5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A04 compound treatment -0.25 -0.261 -0.59 0.333 0.322 0.76 -0.498 -0.49430340333092 -0.969772097795045 -0.4619 -0.3384 3178238 Maybridge4_002116 CSc1c(C#N)c(nn1C)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A05 compound treatment 0.071 0.0598 0.13 0.184 0.173 0.41 0.097 0.10069659666908 0.197556296668304 0.4275 0.9039 3063681 Maybridge4_002117 CN(C)c1nc(O)nc(n1)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A06 compound treatment -0.312 -0.323 -0.73 0.7 0.689 1.62 0.672 0.67569659666908 1.32564676190599 1.2812 0.5777 3178239 Maybridge4_002118 CN1c2ccccc2C(=O)/C(=C\Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)/S1(=O)=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A07 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 0.242 0.24569659666908 0.48203128355433 0.4498 0.7753 1532269 Maybridge4_002119 COc1cc2CCN=C(c3ccccc3NC(=O)c4cccc(Cl)c4)c2cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A08 compound treatment -0.933 -0.944 -2.13 -0.692 -0.703 -1.65 -0.567 -0.56330340333092 -1.10514295362357 -2.821 -0.9686 1424615 Maybridge4_002120 CCCS(=O)(=O)C1=C(N)OC(=C(C#N)C1c2ccc(Cl)cc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A09 compound treatment 0.68 0.669 1.51 -0.091 -0.102 -0.24 -0.042 -0.0383034033309196 -0.0751473114500244 0.689 0.4509 1227957 Maybridge4_002121 Cc1cc(N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3)n(C)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A10 compound treatment 0.357 0.346 0.78 0.273 0.262 0.62 0.223 0.22669659666908 0.444755250789955 1.0632 0.9761 3063685 Maybridge4_002122 CS/C(=C(/C#N)\C(=O)c1ccc(Cl)cc1)/NCC2CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A11 compound treatment 0.286 0.275 0.62 0.333 0.322 0.76 0.511 0.51469659666908 1.00978143163944 1.3786 0.98 1505422 Maybridge4_002123 O=C(Nc1cc(nn1c2ccccc2)C3CC3)Nc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A12 compound treatment 0.385 0.374 0.84 0.333 0.322 0.76 0.386 0.38969659666908 0.764544373979074 1.3658 0.9988 3063686 Maybridge4_002124 CC(C)S(=O)(=O)/C(=C/Nc1ncccn1)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A13 compound treatment 0.077 0.0658 0.15 0.067 0.0564 0.13 -0.07 -0.0663034033309196 -0.130080412365947 0.0872 0.3666 1730851 Maybridge4_002125 Cc1ccc(cc1)C2C(=C(N)OC(=C2C#N)C3CC3)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A14 compound treatment -0.133 -0.144 -0.32 0.0 -0.0106 -0.02 -0.009 -0.00530340333091962 -0.0104047282276874 -0.208 -0.6379 3063688 Maybridge4_002126 Cn1ccnc1S(=O)(=O)/C(=C/c2ccc3OCOc3c2)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A15 compound treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 0.035 0.0386965966690804 0.075918716068762 0.2322 0.6448 1337308 Maybridge4_002127 CCOC(=O)c1cnc2n(C)nc(C3CC3)c2c1N4CCOCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A16 compound treatment -0.25 -0.261 -0.59 0.071 0.0604 0.14 -0.316 -0.31230340333092 -0.61270694184155 -0.6116 -0.7099 3063690 Maybridge4_002128 Cc1cc(nc2c(Br)c(nn12)C(C)(C)C)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A17 compound treatment 0.0 -0.0112 -0.03 0.026 0.0154 0.04 -0.223 -0.21930340333092 -0.430250570942236 -0.242 -0.5595 1574781 Maybridge4_002129 COc1c(Cl)scc1NC(=O)N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A18 compound treatment -0.812 -0.823 -1.86 -0.6 -0.611 -1.44 -0.323 -0.31930340333092 -0.62644021707053 -2.2622 -0.9315 3063692 Maybridge4_002130 CSC(=C(C#N)C(=O)c1cccc(c1)C(F)(F)F)SC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A19 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.273 0.27669659666908 0.542850073854102 0.2845 0.523 3178240 Maybridge4_002131 Clc1ccccc1C(=O)C(=C2SCCCS2)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A20 compound treatment 1.933 1.92 3.01 0.267 0.256 0.6 0.352 0.35569659666908 0.697839894295454 2.4863 0.7909 1150123 Maybridge4_002132 CC(C)CC(NC(=O)Cc1ccsc1)C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A21 compound treatment 0.538 0.527 1.19 0.273 0.262 0.62 0.484 0.48769659666908 0.956810227184802 1.5944 0.9691 3063728 Maybridge4_002133 COc1cccc(c1)c2nc(N)nc(SC)c2C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A22 compound treatment -0.571 -0.582 -1.31 -0.091 -0.102 -0.24 -0.547 -0.54330340333092 -1.06590502439791 -1.511 -0.885 3178241 Maybridge4_002134 Fc1ccc(N/C=C(\C#N)/S(=O)(=O)Cc2ccco2)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A23 mock treatment 0.214 0.203 0.46 0.083 0.0724 0.17 -0.046 -0.0423034033309196 -0.0829948972951561 0.3144 0.6353 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 A24 mock treatment 0.188 0.177 0.4 0.154 0.143 0.34 0.186 0.18969659666908 0.372165081722486 0.6398 0.9977 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B01 compound treatment -1.786 -1.8 -4.05 -1.467 -1.48 -3.48 -2.371 -2.36730340333092 -4.64440416977799 -7.0271 -0.9932 3178242 Maybridge4_002135 FC(F)(F)c1cc(CN/C=C(\C#N)/S(=O)(=O)Cc2ccco2)cc(c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B02 compound treatment 0.125 0.114 0.26 0.412 0.401 0.94 0.336 0.33969659666908 0.666449550914927 1.0781 0.9106 3063731 Maybridge4_002136 COC(=O)c1ccc2C(=O)/C(=C/Nc3ccc(Cl)cc3)/S(=O)(=O)N(C)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B03 compound treatment 0.583 0.572 1.29 0.364 0.353 0.83 0.438 0.44169659666908 0.866562989965787 1.7245 0.9789 3178243 Maybridge4_002137 CSc1sc(/C(=N\O)/C)c2CC(C)(C)C/C(=N/O)/c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B04 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.01 -0.00630340333091962 -0.0123666246889703 -0.1545 -0.6659 3063732 Maybridge4_002138 COC(=O)c1sc(SC)c(c1C)c2ccon2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B05 compound treatment 0.1 0.0888 0.2 -0.5 -0.511 -1.2 -0.05 -0.0463034033309196 -0.0908424831402879 -0.6303 -0.5162 3178244 Maybridge4_002139 Clc1ccc(Sc2ccccc2CN/C(=C(\N=C\c3cccs3)/C#N)/C#N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B06 compound treatment -0.882 -0.893 -2.01 -0.576 -0.587 -1.38 -2.788 -2.78430340333092 -5.46251499413297 -5.1128 -0.8546 3063733 Maybridge4_002140 CN(C)/C=C/C(=O)c1ccc2OC(C)(C)CCc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B07 compound treatment 0.091 0.0798 0.18 0.3 0.289 0.68 0.522 0.52569659666908 1.03136229271355 1.0924 0.8747 1330787 Maybridge4_002141 Clc1ccc(cc1)C(=O)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B08 compound treatment 0.222 0.211 0.48 0.111 0.1 0.24 0.067 0.0706965966690804 0.138699402829816 0.4908 0.8948 3063734 Maybridge4_002142 Clc1ccc(cc1)S(=O)(=O)C(=C2SCCCCS2)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B09 compound treatment -0.25 -0.261 -0.59 -0.273 -0.284 -0.67 -0.519 -0.51530340333092 -1.01097192348199 -1.3087 -0.9718 1191188 Maybridge4_002143 CSc1scc2CCc3cn(nc3-c12)C(=O)c4ccc(Cl)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B10 compound treatment 0.077 0.0658 0.15 0.091 0.0804 0.19 -0.01 -0.00630340333091962 -0.0123666246889703 0.1877 0.7799 1483249 Maybridge4_002144 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)S(=O)(=O)c4ccc(Cl)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B11 compound treatment -1.643 -1.65 -3.73 -1.455 -1.47 -3.45 -1.095 -1.09130340333092 -2.14102428518096 -5.3794 -0.9761 3178245 Maybridge4_002145 Cc1csc2sc(C(=O)c3ccc(Cl)cc3)c(C)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B12 compound treatment -0.571 -0.582 -1.31 -0.75 -0.761 -1.79 -0.726 -0.72230340333092 -1.41708449096755 -2.6088 -0.9909 3063735 Maybridge4_002146 FC(F)(F)c1cc(n2ncc(C(=O)NC(=S)Nc3ccccc3Cl)c2n1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B13 compound treatment 0.6 0.589 1.33 0.571 0.56 1.32 0.515 0.51869659666908 1.01762901748457 2.115 0.9931 1629969 Maybridge4_002147 CCOC(=O)c1sc(SC)c-2c1CCc3cnc(SC)nc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B14 compound treatment 0.333 0.322 0.73 0.286 0.275 0.65 0.125 0.12869659666908 0.252489397584227 0.9387 0.9341 3178246 Maybridge4_002148 CC(C)CSc1nnc(CSCc2nc(cs2)c3ccc(Cl)cc3)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B15 compound treatment 0.25 0.239 0.54 0.091 0.0804 0.19 0.002 0.00569659666908038 0.011176132846425 0.4265 0.7473 1122221 Maybridge4_002149 Clc1ccc(cc1)C2CC(=CC(=S)S2)N3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B16 compound treatment -1.154 -1.17 -2.63 -0.917 -0.928 -2.18 -3.236 -3.23230340333092 -6.34144460878773 -6.4374 -0.8938 3063769 Maybridge4_002150 NNC(=O)c1ccc(CSc2ccc(cn2)C(F)(F)F)o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B17 compound treatment -1.267 -1.28 -2.88 -0.929 -0.94 -2.21 -1.494 -1.49030340333092 -2.92382097323285 -4.6276 -0.9926 3178247 Maybridge4_002151 COC(=O)C1=C(CSC1)Nc2ccc(OC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B18 compound treatment 0.263 0.252 0.57 0.485 0.474 1.12 1.632 1.63569659666908 2.46819378462149 2.3971 0.8661 3063773 Maybridge4_002152 CC(C)(C)SC(=O)c1cccnc1SCCS(=O)(=O)c2cccc(c2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B19 compound treatment 0.25 0.239 0.54 0.083 0.0724 0.17 -0.043 -0.0393034033309196 -0.0771092079113073 0.3646 0.6399 3178248 Maybridge4_002153 Cc1csc2sc(/C=N/Cc3cccs3)c(C)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B20 compound treatment -1.562 -1.57 -3.55 0.0 -0.0106 -0.02 0.205 0.20869659666908 0.409441114486862 -1.8253 -0.5113 1206852 Maybridge4_002154 CCOC(=O)c1cnc2n(C)nc(C)c2c1Sc3nnc(SC)s3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B21 compound treatment -0.857 -0.868 -1.96 -1.077 -1.09 -2.56 -1.207 -1.20330340333092 -2.36075668884465 -3.97 -0.9941 3178249 Maybridge4_002155 CS(=O)(=O)c1sc(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c3CCC=Cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B22 compound treatment 0.25 0.239 0.54 -0.182 -0.193 -0.45 0.121 0.12469659666908 0.244641811739095 0.1905 0.2557 3178341 Maybridge4_002156 CCOC(=O)CC1Sc2ccccc2N=C1SCC(=O)Nc3cccc(c3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B23 mock treatment 0.143 0.132 0.3 0.0 -0.0106 -0.02 0.115 0.11869659666908 0.232870432971397 0.2916 0.7708 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 B24 mock treatment -0.067 -0.0782 -0.18 -0.077 -0.0876 -0.21 -0.034 -0.0303034033309196 -0.0594521397597608 -0.255 -0.9188 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C01 compound treatment 0.412 0.401 0.9 0.692 0.681 1.6 0.696 0.69969659666908 1.37273227697678 2.2397 0.9756 3063777 Maybridge4_002157 CCN(CC)C(=S)NC(=S)c1ccc(C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C02 compound treatment -0.25 -0.261 -0.59 -0.437 -0.448 -1.05 0.431 0.43469659666908 0.852829714736806 -0.4554 -0.3083 3178342 Maybridge4_002158 COC(=O)c1ccccc1S(=O)(=O)/C(=C/Nc2nc(C)cc(C)n2)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C03 compound treatment 0.167 0.156 0.35 0.455 0.444 1.05 0.524 0.52769659666908 1.03528608563612 1.4041 0.9282 1199477 Maybridge4_002159 CN(C1CCS(=O)(=O)C1)C(=O)COc2ccc(Oc3ccccc3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C04 compound treatment -0.167 -0.178 -0.4 0.1 0.0894 0.21 0.289 0.29269659666908 0.574240417234628 0.2211 0.3022 3178343 Maybridge4_002160 CSc1c(C#N)c(nn1C(=O)C(C)(C)C)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C05 compound treatment -0.071 -0.0822 -0.19 0.333 0.322 0.76 0.498 0.50169659666908 0.984276777642763 0.8992 0.7158 3063778 Maybridge4_002161 CS/C(=N/C(=N)Nc1ccc(Cl)cc1)/N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C06 compound treatment -0.095 -0.106 -0.24 0.048 0.0374 0.09 0.266 0.26969659666908 0.529116798625121 0.2181 0.3714 3178344 Maybridge4_002162 Cc1c(csc1C(=O)Nc2ccc(F)cc2F)S(=O)(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C07 compound treatment 0.0 -0.0112 -0.03 0.273 0.262 0.62 0.544 0.54769659666908 1.07452401486178 0.9623 0.7763 1368486 Maybridge4_002163 OC(=O)c1ccccc1SCC(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C08 compound treatment 0.6 0.589 1.33 0.071 0.0604 0.14 0.742 0.74569659666908 1.4629795141958 1.693 0.8549 3178345 Maybridge4_002164 CNC(=S)Nc1cscc1S(=O)(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C09 compound treatment -0.647 -0.658 -1.48 -1.167 -1.18 -2.77 -0.888 -0.88430340333092 -1.73491171769539 -3.4576 -0.9632 3063810 Maybridge4_002165 Clc1cccc(NC(=S)NC(C#N)c2ccccc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C10 compound treatment -1.0 -1.01 -2.28 0.4 0.389 0.92 -1.321 -1.31730340333092 -2.5844128854309 -2.2791 -0.6392 3178346 Maybridge4_002166 CN(C)/C=C/C(=O)c1cnc2cc(C)nn2c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C11 compound treatment 0.071 0.0598 0.13 -0.4 -0.411 -0.97 0.169 0.17269659666908 0.338812841880676 -0.2842 -0.2753 1175106 Maybridge4_002167 Cc1c(nnc2cc(nn12)c3ccccc3)C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C12 compound treatment -0.722 -0.733 -1.65 -0.867 -0.878 -2.06 -1.094 -1.09030340333092 -2.13906238871968 -3.3811 -0.994 3178347 Maybridge4_002168 COC(=O)c1scc(c1n2cccc2)S(=O)(=O)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C13 compound treatment 0.429 0.418 0.94 0.923 0.912 2.15 0.752 0.75569659666908 1.48259847880863 2.639 0.9515 1474680 Maybridge4_002169 NC1=C(C#N)C(C(=C(O1)C2CC2)C#N)c3ccccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C14 compound treatment 0.385 0.374 0.84 0.429 0.418 0.98 0.431 0.43469659666908 0.852829714736806 1.5472 0.9974 1123050 Maybridge4_002170 CC(C)S(=O)(=O)c1cscc1NC(=O)Nc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C15 compound treatment 0.25 0.239 0.54 0.5 0.489 1.15 0.888 0.89169659666908 1.74941639754311 1.9856 0.9182 1443948 Maybridge4_002171 O=c1c2CSCc2[nH]c3cc(nn13)c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C16 compound treatment 0.25 0.239 0.54 0.4 0.389 0.92 1.235 1.23869659666908 2.18482056373718 2.1011 0.8648 3063812 Maybridge4_002172 CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C17 compound treatment -0.6 -0.611 -1.38 -0.9 -0.911 -2.14 -1.312 -1.30830340333092 -2.56675581727936 -3.514 -0.9718 1153510 Maybridge4_002173 COc1c(Cl)scc1NC(=O)N2CC(C)OC(C)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C18 compound treatment -0.053 -0.0642 -0.14 -0.125 -0.136 -0.32 0.28 0.28369659666908 0.556583349083082 0.0537 0.0816 3063813 Maybridge4_002174 CS(=O)(=O)c1scc(c1C#N)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C19 compound treatment 0.0 -0.0112 -0.03 0.455 0.444 1.05 0.436 0.43969659666908 0.862639197043221 1.0871 0.8019 3178348 Maybridge4_002175 CC(C)(C)c1ccc(cc1)c2n[nH]c(c2C#N)S(=O)(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C20 compound treatment -0.357 -0.368 -0.83 0.692 0.681 1.6 0.532 0.53569659666908 1.05098125732638 1.0532 0.5042 3178349 Maybridge4_002176 Cn1nc(cc1C(F)(F)F)c2ccc(s2)C(=O)Nc3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C21 compound treatment -0.375 -0.386 -0.87 -0.462 -0.473 -1.11 0.113 0.11669659666908 0.228946640048831 -1.0122 -0.7077 3063814 Maybridge4_002177 COC(=O)c1sc(SC)c(C#N)c1c2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C22 compound treatment 0.571 0.56 1.26 0.81 0.799 1.88 0.618 0.62169659666908 1.21970435299672 2.5185 0.9791 3178350 Maybridge4_002178 CCN(CCS(=O)(=O)c1ccc(C)cc1)C(=O)c2ccc(s2)c3cc(nn3C)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C23 mock treatment 0.071 0.0598 0.13 0.154 0.143 0.34 0.007 0.0106965966690804 0.0209856151528397 0.2848 0.7824 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 C24 mock treatment -0.056 -0.0672 -0.15 0.133 0.122 0.29 0.141 0.14469659666908 0.283879740964753 0.2428 0.5622 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D01 compound treatment -0.176 -0.187 -0.42 -0.455 -0.466 -1.1 1.609 1.61269659666908 2.45392612110573 0.5408 0.1988 3063815 Maybridge4_002179 Nc1nc(ncc1S(=O)(=O)Cc2ccco2)c3ccncc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D02 compound treatment 0.136 0.125 0.28 -0.05 -0.0606 -0.14 -0.682 -0.67830340333092 -1.33076104667111 -0.6882 -0.5032 3063818 Maybridge4_002180 CC(C)(C)S(=O)(=O)c1cnc(nc1N)c2cnccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D03 compound treatment -0.933 -0.944 -2.13 -1.125 -1.14 -2.67 -1.52 -1.51630340333092 -2.97483028122621 -4.4886 -0.991 3178351 Maybridge4_002181 Cc1csc2sc(COC(=O)Nc3ccccc3)c(C)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D04 compound treatment 0.0 -0.0112 -0.03 -0.105 -0.116 -0.27 -0.07 -0.0663034033309196 -0.130080412365947 -0.2466 -0.8154 3178352 Maybridge4_002182 CSc1sc(C(=O)NN)c2CCCC3(SCCS3)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D05 compound treatment 0.55 0.539 1.21 0.429 0.418 0.98 0.447 0.45069659666908 0.884220058117333 1.78 0.9911 3063851 Maybridge4_002183 CCOC(=O)c1sc(c2/C(=N\O)/CC(C)(C)Cc12)S(=O)(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D06 compound treatment 0.571 0.56 1.26 0.533 0.522 1.23 0.453 0.45669659666908 0.895991436885031 1.9554 0.9895 3178353 Maybridge4_002184 Cc1ccc(cc1)S(=O)(=O)CCSc2sc(C#N)c3CC(C)(C)CC(=O)c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D07 compound treatment 1.111 1.1 2.35 1.438 1.43 2.78 1.611 1.61469659666908 2.45517582919857 4.3806 0.9974 1145089 Maybridge4_002185 CSc1sc(C(=O)O)c-2c1S(=O)(=O)N(C)c3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D08 compound treatment -0.471 -0.482 -1.09 -0.133 -0.144 -0.34 -0.245 -0.24130340333092 -0.473412293090461 -1.0958 -0.889 3178354 Maybridge4_002186 FC(F)(F)c1cccc(c1)C(=O)C(=C2SCCCCS2)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D09 compound treatment 0.45 0.439 0.99 0.316 0.305 0.72 0.596 0.59969659666908 1.17654263084849 1.6652 0.9814 3063853 Maybridge4_002187 Cn1nc(cc1C(F)(F)F)c2ccc(s2)S(=O)(=O)NCc3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D10 compound treatment 0.2 0.189 0.43 0.2 0.189 0.45 0.238 0.24169659666908 0.474183697709199 0.7768 0.999 3178355 Maybridge4_002188 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)S(=O)(=O)c4cccc(c4)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D11 compound treatment 0.515 0.504 1.14 0.633 0.622 1.46 0.784 0.78769659666908 1.54537916556968 2.3933 0.9919 3063854 Maybridge4_002189 CSc1sc(cc1S(=O)(=O)C(C)C)C(=O)Sc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D12 compound treatment 2.222 2.21 3.16 1.059 1.05 2.4 2.176 2.17969659666908 2.75061544553984 4.7983 0.9937 3178356 Maybridge4_002190 CC1(C)CCc2cc(ccc2O1)c3ccnc(S)n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D13 compound treatment 0.261 0.25 0.56 0.348 0.337 0.79 0.49 0.49369659666908 0.968581605952499 1.3426 0.9778 3063856 Maybridge4_002191 Cc1c(Br)sc2sc(c(C)c12)c3nn(C)cc3Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D14 compound treatment 0.111 0.0998 0.23 0.214 0.203 0.48 -0.167 -0.16330340333092 -0.320384369110392 0.2212 0.3578 3178357 Maybridge4_002192 CSc1sc(Cl)c2CC(C)(C)C/C(=N/O)/c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D15 compound treatment 0.0 -0.0112 -0.03 -0.062 -0.0726 -0.17 -0.043 -0.0393034033309196 -0.0771092079113073 -0.1576 -0.8339 3178358 Maybridge4_002193 CC(C)NC(=O)CSc1nccc(n1)c2sc3sc(Br)c(C)c3c2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D16 compound treatment 1.143 1.13 2.39 3.167 3.16 3.69 -0.563 -0.55930340333092 -1.09729536777844 2.8756 0.6348 3063857 Maybridge4_002194 Sc1nccc(n1)c2ccc3OCCc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D17 compound treatment 0.313 0.302 0.68 0.211 0.2 0.47 0.12 0.12369659666908 0.242679915277812 0.8051 0.9334 3063858 Maybridge4_002195 COc1ccc(CSc2nnc(CSc3cccs3)n2C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D18 compound treatment 0.333 0.322 0.73 0.533 0.522 1.23 0.582 0.58569659666908 1.14907608039053 1.7918 0.9779 3178359 Maybridge4_002196 CS(=O)(=NS(=O)(=O)c1cccc2nsnc12)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D19 compound treatment 0.063 0.0518 0.12 0.286 0.275 0.65 -0.107 -0.10330340333092 -0.202670581433415 0.3245 0.4711 3178360 Maybridge4_002197 Cc1cc2ncc(c(C)n2n1)c3ccnc(SCCS(=O)(=O)c4ccccc4)n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D20 compound treatment 2.579 2.57 3.32 0.944 0.933 2.2 2.002 2.00569659666908 2.67033068013662 4.7283 0.986 3063859 Maybridge4_002198 CC(C)C1Oc2c(cccc2N(CC(=O)O)C1=S)C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D21 compound treatment 0.118 0.107 0.24 0.067 0.0564 0.13 0.302 0.30569659666908 0.599745071231307 0.5619 0.8517 3178361 Maybridge4_002199 CSc1nc(nc(c1C#N)c2ccc(OC(F)(F)F)cc2)c3cccnc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D22 compound treatment 0.353 0.342 0.77 0.412 0.401 0.94 0.467 0.47069659666908 0.923457987342992 1.5232 0.9961 1139728 Maybridge4_002200 CCOC(=O)CC1Sc2ccccc2N=C1SCCS(=O)(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D23 mock treatment 0.358 0.347 0.78 0.125 0.114 0.27 0.436 0.43969659666908 0.862639197043221 1.1048 0.9246 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 D24 mock treatment -0.167 -0.178 -0.4 -0.133 -0.144 -0.34 -0.043 -0.0393034033309196 -0.0771092079113073 -0.4714 -0.8888 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E01 compound treatment 0.333 0.322 0.73 0.308 0.297 0.7 0.271 0.27469659666908 0.538926280931536 1.1339 0.9922 1149948 Maybridge4_002201 Clc1ccc(cc1)N2CCN(CC2)C3=Cc4ccccc4C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E02 compound treatment 0.267 0.256 0.58 0.455 0.444 1.05 0.398 0.40169659666908 0.788087131514469 1.3915 0.9727 3178362 Maybridge4_002202 COC(=O)c1ccccc1S(=O)(=O)/C(=C/Nc2nc(SC)nc(n2)C3CC3)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E03 compound treatment 0.545 0.534 1.2 0.4 0.389 0.92 0.288 0.29169659666908 0.572278520773346 1.554 0.9611 3063320 Maybridge4_002203 CSc1nc(N)n(n1)c2cc(Cl)cc(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E04 compound treatment 0.667 0.656 1.48 0.083 0.0724 0.17 0.72 0.72369659666908 1.41981779204758 1.7716 0.8613 3178363 Maybridge4_002204 CSc1n[nH]c(NC(=O)c2ccccc2Cl)c1S(=O)(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E05 compound treatment -0.077 -0.0882 -0.2 0.048 0.0374 0.09 0.025 0.0286965966690804 0.0562997514559326 -0.0314 -0.1399 1032087 Maybridge4_002205 Oc1ccnc(SCc2ccc(Cl)cc2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E06 compound treatment -0.231 -0.242 -0.55 0.333 0.322 0.76 0.035 0.0386965966690804 0.075918716068762 0.1666 0.1777 3178364 Maybridge4_002206 CN1c2ccccc2C(=O)/C(=C\Nc3ncccn3)/S1(=O)=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E07 compound treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 0.0 0.00369659666908038 0.0072523399238591 -0.1755 -0.611 3063324 Maybridge4_002207 CCN(CCC#N)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E08 compound treatment 0.143 0.132 0.3 0.846 0.835 1.97 0.844 0.84769659666908 1.66309295324666 2.2664 0.8745 1520456 Maybridge4_002208 CCOC(=O)NS(=O)(=O)c1ccccc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E09 compound treatment 0.231 0.22 0.5 0.0 -0.0106 -0.02 0.228 0.23169659666908 0.454564733096369 0.5341 0.7938 1248613 Maybridge4_002209 O=c1cc([nH]c2cc(nn12)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E10 compound treatment 0.462 0.451 1.02 0.182 0.171 0.4 0.83 0.83369659666908 1.6356264027887 1.7638 0.8966 3178365 Maybridge4_002210 Cc1cccc(c1)c2n[nH]c(c2C#N)S(=O)(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E11 compound treatment 0.267 0.256 0.58 0.273 0.262 0.62 0.259 0.26269659666908 0.51538352339614 0.9869 0.9973 1374930 Maybridge4_002211 COc1cccc(c1)c2c(nnc3cc(nn23)c4ccccc4)C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E12 compound treatment 0.462 0.451 1.02 0.462 0.451 1.06 0.4 0.40369659666908 0.792010924437035 1.6571 0.9925 1289071 Maybridge4_002212 Clc1ccc(cc1)S(=O)(=O)CCSc2ccccc2NC(=O)c3ccccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E13 compound treatment -1.167 -1.18 -2.66 0.182 0.171 0.4 0.217 0.22069659666908 0.432983872022257 -1.0504 -0.3861 1391332 Maybridge4_002213 COc1ccc(cc1)C2C(=C(N)OC(=C2C#N)C3CC3)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E14 compound treatment 0.333 0.322 0.73 0.545 0.534 1.26 0.959 0.96269659666908 1.8887110462942 2.2351 0.9383 3063326 Maybridge4_002214 Cc1nccc(n1)c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E15 compound treatment 0.412 0.401 0.9 0.286 0.275 0.65 0.359 0.36269659666908 0.711573169524434 1.3065 0.9898 3178456 Maybridge4_002215 Cn1nc(cc1N)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E16 compound treatment 0.182 0.171 0.39 -0.154 -0.165 -0.39 0.289 0.29269659666908 0.574240417234628 0.3303 0.4168 1540260 Maybridge4_002216 CC(C)S(=O)(=O)c1csc(NC(=O)N2CCCCC2)c1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E17 compound treatment 0.273 0.262 0.59 0.026 0.0154 0.04 0.27 0.27369659666908 0.536964384470253 0.6717 0.841 1698879 Maybridge4_002217 Nc1nc(ncc1S(=O)(=O)c2ccc(Cl)cc2)N3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E18 compound treatment 0.278 0.267 0.6 1.273 1.26 2.63 0.876 0.87969659666908 1.72587364000771 2.8605 0.8938 1598720 Maybridge4_002218 Clc1ccc(cc1)c2csc(S(=O)C3CCCCC3)c2C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E19 compound treatment 0.091 0.0798 0.18 -0.1 -0.111 -0.26 -0.072 -0.0683034033309196 -0.134004205288513 -0.1237 -0.36 1438402 Maybridge4_002219 O=C(c1ccccc1)c2cnc3ccccn3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E20 compound treatment -0.154 -0.165 -0.37 -0.455 -0.466 -1.1 -0.52 -0.51630340333092 -1.01293381994327 -1.4321 -0.9314 3178457 Maybridge4_002220 CN(C)c1scc(c1C#N)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E21 compound treatment 0.308 0.297 0.67 0.0 -0.0106 -0.02 0.056 0.0596965966690804 0.117118541755704 0.4395 0.6467 3178458 Maybridge4_002221 Cc1ccc(cc1)S(=O)(=O)/C(=C/Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E22 compound treatment 0.385 0.374 0.84 0.545 0.534 1.26 0.635 0.63869659666908 1.25305659283853 1.9358 0.9852 1367919 Maybridge4_002222 O=S(=O)(Cc1ccco1)Cc2nc(cs2)c3ccc(cc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E23 mock treatment -0.077 -0.0882 -0.2 -0.091 -0.102 -0.24 -0.249 -0.24530340333092 -0.481259878935593 -0.5306 -0.9261 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 E24 mock treatment -0.154 -0.165 -0.37 0.077 0.0664 0.16 -0.009 -0.00530340333091962 -0.0104047282276874 -0.1307 -0.3237 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F01 compound treatment 0.769 0.758 1.71 0.583 0.572 1.35 0.856 0.85969659666908 1.68663571078206 2.7375 0.9946 3063357 Maybridge4_002223 CNC(=O)c1cc(C#N)c(SC)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F02 compound treatment 0.071 0.0598 0.13 -0.167 -0.178 -0.42 -0.316 -0.31230340333092 -0.61270694184155 -0.5171 -0.686 3178459 Maybridge4_002224 CSc1scc2CCc3cnc(SCC(=O)c4ccc(Cl)cc4)nc3-c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F03 compound treatment 0.083 0.0718 0.16 0.273 0.262 0.62 -0.205 -0.20130340333092 -0.394936434639143 0.2219 0.2956 3063358 Maybridge4_002225 Cc1csc2sc(C(=O)Oc3ccc(Cl)cc3)c(C)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F04 compound treatment 0.083 0.0718 0.16 0.091 0.0804 0.19 0.127 0.13069659666908 0.256413190506792 0.3507 0.9813 3178460 Maybridge4_002226 Nc1nc(ncc1S(=O)(=O)c2ccc(cn2)C(F)(F)F)N3CCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F05 compound treatment 0.267 0.256 0.58 0.077 0.0664 0.16 0.325 0.32869659666908 0.644868689840814 0.7954 0.9049 3063359 Maybridge4_002227 CSc1sc(cc1c2nc(C)cs2)C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F06 compound treatment 0.353 0.342 0.77 0.368 0.357 0.84 0.779 0.78269659666908 1.53556968326327 1.8169 0.9499 3178461 Maybridge4_002228 CC(C)S(=O)(=O)c1cscc1NC(=O)c2ccc(s2)c3cc(nn3C)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F07 compound treatment 0.286 0.275 0.62 0.1 0.0894 0.21 0.084 0.0876965966690804 0.172051642671626 0.5784 0.8551 1693988 Maybridge4_002229 CS(=O)(=O)c1sc(C(=O)Nc2ccccc2Cl)c3CCC=Cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F08 compound treatment 0.0 -0.0112 -0.03 -0.333 -0.344 -0.81 -0.276 -0.27230340333092 -0.534231083390232 -0.7896 -0.8147 3178462 Maybridge4_002230 CSc1sc(c2ccon2)c(c1C#N)c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F09 compound treatment 0.286 0.275 0.62 0.462 0.451 1.06 0.457 0.46069659666908 0.903839022730162 1.4926 0.9782 3178463 Maybridge4_002231 CC1(C)CC(=O)C=C(SCC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F10 compound treatment -0.25 -0.261 -0.59 -0.091 -0.102 -0.24 0.059 0.0626965966690804 0.123004231139553 -0.4068 -0.6287 3063360 Maybridge4_002232 FC(F)(F)c1ccc(nc1)S(=O)(=O)Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F11 compound treatment 0.231 0.22 0.5 0.4 0.389 0.92 0.394 0.39769659666908 0.780239545669337 1.2655 0.9724 3178464 Maybridge4_002233 CS(=O)(=NS(=O)(=O)c1ccc(s1)c2ccccn2)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F12 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.393 0.39669659666908 0.778277649208054 0.4204 0.5396 3063362 Maybridge4_002234 C/S(=N\C(=O)Nc1ccc(Cl)cc1)/c2sc(Cl)c3CCCC(=O)c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F13 compound treatment 0.765 0.754 1.7 0.0 -0.0106 -0.02 1.016 1.01969659666908 1.98529691649053 2.1128 0.8085 3178465 Maybridge4_002235 CS(=O)(=NC(=S)NC(=O)Oc1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F14 compound treatment -0.231 -0.242 -0.55 0.083 0.0724 0.17 0.381 0.38469659666908 0.754734891672659 0.2189 0.2312 3063392 Maybridge4_002236 FC(F)(F)c1cnc(N2CCS(=NC(=O)c3ccccc3)CC2)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F15 compound treatment 0.25 0.239 0.54 0.273 0.262 0.62 0.337 0.34069659666908 0.66841144737621 1.0531 0.9961 3178466 Maybridge4_002237 Cc1c(Br)sc2sc(c(C)c12)c3ccnc(SCC(=O)NCC=C)n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F16 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 0.408 0.41169659666908 0.807706096127298 0.6917 0.8101 1201268 Maybridge4_002238 C(Sc1nccc(n1)c2ccc3OCCc3c2)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F17 compound treatment 0.1 0.0888 0.2 -0.1 -0.111 -0.26 0.089 0.0926965966690804 0.181861124978041 0.0704 0.1876 1378146 Maybridge4_002239 CS(=O)(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)c3CCC=Cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F18 compound treatment 0.273 0.262 0.59 0.316 0.305 0.72 0.336 0.33969659666908 0.666449550914927 1.1403 0.9968 1406686 Maybridge4_002240 Cc1nn(Cc2cccc(c2)C(=O)NC(=O)Nc3ccc(Cl)cc3)c(C)c1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F19 compound treatment 0.1 0.0888 0.2 0.1 0.0894 0.21 0.09 0.0936965966690804 0.183823021439324 0.3432 0.9985 1721379 Maybridge4_002241 O=S(=O)(N1CCCCC1)c2ccc(s2)S(=O)(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F20 compound treatment 0.182 0.171 0.39 0.222 0.211 0.5 -0.17 -0.16630340333092 -0.326270058494241 0.3211 0.4531 3063394 Maybridge4_002242 CN(C)/C=C\1/C(=O)c2sccc2N(C)S1(=O)=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F21 compound treatment 0.0 -0.0112 -0.03 0.364 0.353 0.83 0.484 0.48769659666908 0.956810227184802 1.0179 0.8029 3178467 Maybridge4_002243 CSc1sc(c(C)c1c2ccnc(S)n2)c3nc(C)cs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F22 compound treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 0.082 0.0856965966690804 0.16812784974906 0.3935 0.6971 1422989 Maybridge4_002244 Clc1ccc(OC(=O)c2csc(n2)C3COc4ccccc4O3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F23 mock treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.02 -0.0163034033309196 -0.0319855893017997 -0.1554 -0.7191 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 F24 mock treatment 0.0 -0.0112 -0.03 -0.286 -0.297 -0.7 0.02 0.0236965966690804 0.0464902691495179 -0.3905 -0.5581 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G01 compound treatment -0.4 -0.411 -0.93 0.286 0.275 0.65 0.661 0.66469659666908 1.30406590083188 0.5919 0.3429 1651892 Maybridge4_002245 CCCCC1(Cc2ccccc2)C(=O)Nc3ccccc3C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G02 compound treatment 0.357 0.346 0.78 0.538 0.527 1.24 0.583 0.58669659666908 1.15103797685181 1.8309 0.9826 3178468 Maybridge4_002246 CSc1nc(N/C=C(\C#N)/S(=O)(=O)c2ccccc2Cl)nc(n1)C3CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G03 compound treatment 0.077 0.0658 0.15 0.692 0.681 1.6 0.766 0.76969659666908 1.51006502926659 1.883 0.8531 3063398 Maybridge4_002247 CC(=N)NC(=S)Nc1ccc(Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G04 compound treatment 0.308 0.297 0.67 0.273 0.262 0.62 -1.044 -1.04030340333092 -2.04096756565553 -0.4357 -0.1949 3178469 Maybridge4_002248 CSc1n[nH]c(NC(=O)Nc2ccccc2)c1S(=O)(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G05 compound treatment 0.063 0.0518 0.12 0.083 0.0724 0.17 0.273 0.27669659666908 0.542850073854102 0.4792 0.8251 3063400 Maybridge4_002249 CN(C)C(=O)Oc1ccnc(SCc2c(F)cccc2Cl)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G06 compound treatment 0.533 0.522 1.18 0.121 0.11 0.26 0.709 0.71269659666908 1.39823693097346 1.6363 0.8866 3178470 Maybridge4_002250 COc1ccc(cc1)c2n[nH]c(SC)c2C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G07 compound treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 -0.219 -0.21530340333092 -0.422402985097105 -0.0256 -0.0438 3063401 Maybridge4_002251 Cc1ccc(COc2ccc(I)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G08 compound treatment 0.2 0.189 0.43 0.538 0.527 1.24 0.087 0.0906965966690804 0.177937332055475 1.0648 0.8044 3178471 Maybridge4_002252 CSc1sc(C(=O)Nc2cccc(Cl)c2)c(c1C#N)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G09 compound treatment 0.5 0.489 1.1 0.0 -0.0106 -0.02 0.203 0.20669659666908 0.405517321564296 0.8559 0.7288 1687124 Maybridge4_002253 CCN(CCS(=O)(=O)c1ccccc1)S(=O)(=O)c2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G10 compound treatment 0.357 0.346 0.78 0.654 0.643 1.51 0.337 0.34069659666908 0.66841144737621 1.7099 0.9348 3178472 Maybridge4_002254 COC(=O)c1scc(c1N)S(=O)(=O)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G11 compound treatment 0.077 0.0658 0.15 0.308 0.297 0.7 -0.157 -0.15330340333092 -0.300765404497562 0.316 0.4072 1226475 Maybridge4_002255 NC(=O)c1nnc2cc(nn2c1N)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G12 compound treatment 0.5 0.489 1.1 0.5 0.489 1.15 0.948 0.95169659666908 1.86713018522009 2.3789 0.9691 1452741 Maybridge4_002256 Clc1ccc(cc1)S(=O)(=O)CCSc2ccccc2NC(=O)Nc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G13 compound treatment 0.231 0.22 0.5 0.929 0.918 2.16 0.831 0.83469659666908 1.63758829924998 2.4789 0.8995 3063431 Maybridge4_002257 Fc1cccc(Cl)c1CN/C(=C(\N=C\c2cccs2)/C#N)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G14 compound treatment -0.625 -0.636 -1.43 -0.833 -0.844 -1.98 0.01 0.0136965966690804 0.0268713045366885 -1.9581 -0.7997 3178473 Maybridge4_002258 Clc1cccc(Cl)c1CSc2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G15 compound treatment 1.0 0.989 2.23 1.0 0.989 2.33 0.822 0.82569659666908 1.61993123109844 3.5659 0.9886 3178474 Maybridge4_002259 COc1ccc(/C=C(\C#N)/S(=O)(=O)c2ccc(Cl)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G16 compound treatment -0.385 -0.396 -0.89 -0.143 -0.154 -0.36 0.081 0.0846965966690804 0.166165953287777 -0.6282 -0.6427 1133071 Maybridge4_002260 CNC(=O)Nc1ccccc1NC2=C(CSC2)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G17 compound treatment -0.031 -0.0422 -0.1 0.182 0.171 0.4 0.394 0.39769659666908 0.780239545669337 0.6284 0.7113 3178475 Maybridge4_002261 CC1CN(CC(C)O1)/C=C(\C#N)/S(=O)(=O)c2ccc(Br)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G18 compound treatment 0.308 0.297 0.67 0.333 0.322 0.76 0.28 0.28369659666908 0.556583349083082 1.1455 0.9923 3063432 Maybridge4_002262 CS(=O)(=NS(=O)(=O)c1ccccc1C(F)(F)F)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G19 compound treatment 0.0 -0.0112 -0.03 -0.071 -0.0816 -0.19 -0.171 -0.16730340333092 -0.328231954955524 -0.3149 -0.8263 1259331 Maybridge4_002263 COCc1cc(O)nc2n(C)nc(c3cccs3)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G20 compound treatment 0.286 0.275 0.62 0.333 0.322 0.76 -0.1 -0.0963034033309196 -0.188937306204435 0.6865 0.6883 3063433 Maybridge4_002264 CS/C(=C(/C#N)\S(=O)(=O)C(C)C)/N1CCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G21 compound treatment -0.333 -0.344 -0.78 -0.786 -0.797 -1.87 -0.267 -0.26330340333092 -0.516574015238686 -1.8281 -0.8734 3178476 Maybridge4_002265 CSc1c(C#N)c(nn1CC(=O)NN)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G22 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 0.511 0.51469659666908 1.00978143163944 0.6465 0.6344 3063434 Maybridge4_002266 Cc1onc(c1C(=O)N=S(=O)(C)C)c2c(Cl)cccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G23 mock treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 0.17 0.17369659666908 0.340774738341959 0.268 0.7196 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 G24 mock treatment -0.125 -0.136 -0.31 0.0 -0.0106 -0.02 -0.004 -3.0340333091962E-4 -5.95245921272659E-4 -0.1919 -0.6232 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H01 compound treatment -1.069 -1.08 -2.43 -1.947 -1.96 -4.61 -2.35 -2.34630340333092 -4.60320434409105 -6.7222 -0.967 3178477 Maybridge4_002267 CCOC(=O)c1sc(SCc2ccccc2)c(c1n3cccc3)S(=O)(=O)C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H02 compound treatment -1.095 -1.11 -2.49 0.158 0.147 0.35 -0.568 -0.56430340333092 -1.10710485008485 -1.8785 -0.6831 1259984 Maybridge4_002268 CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3-c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H03 compound treatment -0.333 -0.344 -0.78 -0.6 -0.611 -1.44 -0.709 -0.70530340333092 -1.38373225112574 -2.0761 -0.9701 3063436 Maybridge4_002269 CSc1sc(cc1S(=O)(=O)C(C)C)C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H04 compound treatment 0.143 0.132 0.3 0.143 0.132 0.31 0.002 0.00569659666908038 0.011176132846425 0.3579 0.831 3178558 Maybridge4_002270 COC(=O)c1sc(SCCOC(=O)c2ccccc2Cl)c3C(=O)CC(C)(C)Cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H05 compound treatment -0.353 -0.364 -0.82 -0.278 -0.289 -0.68 -0.088 -0.0843034033309196 -0.16539454866904 -0.9614 -0.8918 3063438 Maybridge4_002271 CSc1sc(C#N)c(C)c1c2ccn(n2)C(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H06 compound treatment -0.533 -0.544 -1.23 -0.4 -0.411 -0.97 -0.138 -0.13430340333092 -0.263489371733187 -1.418 -0.8956 3178559 Maybridge4_002272 CSc1sc(C(=O)/C=C/N(C)C)c(c1C#N)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H07 compound treatment 0.357 0.346 0.78 0.615 0.604 1.42 0.569 0.57269659666908 1.12357142639385 1.9197 0.9731 1222048 Maybridge4_002273 CS(=O)c1sc(C(=O)OCc2ccccc2)c3CC(C)(C)CC(=O)c13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H08 compound treatment 0.524 0.513 1.16 0.1 0.0894 0.21 0.526 0.52969659666908 1.03920987855869 1.3888 0.8854 3178560 Maybridge4_002274 CSc1sc(c2cc[nH]n2)c(c1C#N)c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H09 compound treatment 0.353 0.342 0.77 0.438 0.427 1.01 0.568 0.57169659666908 1.12160952993257 1.6729 0.9888 3178561 Maybridge4_002275 CC1(C)CC(=O)C=C(SCc2c(Cl)cccc2Cl)S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H10 compound treatment 0.333 0.322 0.73 0.125 0.114 0.27 0.34 0.34369659666908 0.674297136760059 0.9635 0.9388 1307156 Maybridge4_002276 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)C(=O)c4ccc(Cl)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H11 compound treatment 0.61 0.599 1.35 0.641 0.63 1.48 0.578 0.58169659666908 1.1412284945454 2.2944 0.9944 3063440 Maybridge4_002277 CSc1nnc(c2ccc(s2)S(=O)(=O)n3nc(C)cc3C)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H12 compound treatment -0.125 -0.136 -0.31 -0.071 -0.0816 -0.19 0.013 0.0166965966690804 0.0327569939205373 -0.2691 -0.7404 3178562 Maybridge4_002278 CCSc1nccc(n1)c2ccc3OC(C)(C)CCc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H13 compound treatment 0.375 0.364 0.82 0.0 -0.0106 -0.02 0.122 0.12569659666908 0.246603708200378 0.6015 0.7021 3063442 Maybridge4_002279 Cc1csc2sc(c(C)c12)c3ccnc(SCc4ccccc4)n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H14 compound treatment 0.2 0.189 0.43 -0.32 -0.331 -0.78 -0.322 -0.31830340333092 -0.624478320609247 -0.5638 -0.5199 3178563 Maybridge4_002280 CCOC(=O)c1sc(/S(=N/C(=O)Nc2ccccc2Cl)/C)c3C=CCCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H15 compound treatment 0.8 0.789 1.78 0.867 0.856 2.01 0.72 0.72369659666908 1.41981779204758 3.0095 0.9902 1505800 Maybridge4_002281 COC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(s1)c2nnc(SC)n2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H16 compound treatment 0.409 0.398 0.9 -1.786 -1.8 -4.23 0.395 0.39869659666908 0.78220144213062 -1.4708 -0.335 3178564 Maybridge4_002282 FC(F)(F)c1ccc(nc1)S(=O)(=O)CCSc2ncccc2C(=O)NCc3ccccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H17 compound treatment -0.222 -0.233 -0.53 -0.19 -0.201 -0.47 -0.472 -0.46830340333092 -0.918762789801688 -1.1063 -0.9546 3178565 Maybridge4_002283 Clc1ccc(cc1)C2CC(=O)C=C(SCC(=O)c3ccccc3)S2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H18 compound treatment -0.125 -0.136 -0.31 0.267 0.256 0.6 0.143 0.14669659666908 0.287803533887319 0.3372 0.4585 3063443 Maybridge4_002284 C/C(=N\O)/c1ccc2OCCc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H19 compound treatment 0.357 0.346 0.78 0.231 0.22 0.52 0.171 0.17469659666908 0.342736634803242 0.9473 0.9502 3063445 Maybridge4_002285 CC1(C)CC(=O)c2c(SCC(=O)NN)sc(C#N)c2C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H20 compound treatment 0.0 -0.0112 -0.03 -0.062 -0.0726 -0.17 0.717 0.72069659666908 1.41393210266373 0.7032 0.4937 1254429 Maybridge4_002286 Cc1nn(C)c2ncc(C(=O)N)c(Oc3cccnc3)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H21 compound treatment 0.25 0.239 0.54 -0.059 -0.0696 -0.16 0.432 0.43569659666908 0.854791611198089 0.7098 0.6936 3063446 Maybridge4_002287 CCOC(=O)c1sc(SC)c2c1CCCC32SCCS3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H22 compound treatment 0.263 0.252 0.57 0.389 0.378 0.89 0.435 0.43869659666908 0.860677300581938 1.3386 0.9827 1921420 Maybridge4_002288 OC(=O)/C=C/1\OC(=O)c2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H23 mock treatment -0.389 -0.4 -0.9 -0.133 -0.144 -0.34 -0.019 -0.0153034033309196 -0.0300236928405167 -0.7331 -0.7608 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 H24 mock treatment 0.063 0.0518 0.12 0.0 -0.0106 -0.02 -0.065 -0.0613034033309196 -0.120270930059532 -0.0164 -0.0965 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I01 compound treatment 0.083 0.0718 0.16 0.091 0.0804 0.19 0.129 0.13269659666908 0.260336983429358 0.353 0.9799 3178566 Maybridge4_002289 Cc1ccc(cc1)C(=O)OC[C@H]2O[C@@H](C[C@@H]2OC(=O)c3ccc(C)cc3)c4nnc5ncccn45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I02 compound treatment -0.2 -0.211 -0.48 -0.333 -0.344 -0.81 -1.349 -1.34530340333092 -2.63934598634683 -2.2653 -0.8087 3178567 Maybridge4_002290 FC(F)(F)c1cc(N/C=C(\C#N)/S(=O)(=O)Cc2ccc(Cl)cc2)cc(c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I03 compound treatment -0.059 -0.0702 -0.16 -0.214 -0.225 -0.53 -0.072 -0.0683034033309196 -0.134004205288513 -0.4737 -0.8347 3063447 Maybridge4_002291 CCOC(=O)c1c(C)noc1c2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I04 compound treatment 0.25 0.239 0.54 0.143 0.132 0.31 0.254 0.25769659666908 0.505574041089726 0.7825 0.9763 3064096 Maybridge4_002292 CSc1sc(NC(=O)N2CCOCC2)c(c1C#N)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I05 compound treatment -0.5 -0.511 -1.15 -0.116 -0.127 -0.3 -0.556 -0.55230340333092 -1.08356209254946 -1.4627 -0.9088 3064097 Maybridge4_002293 CCOC(=O)/C=C/1\NC(=O)CS1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I06 compound treatment 0.6 0.589 1.33 0.455 0.444 1.05 0.689 0.69269659666908 1.3589990017478 2.1545 0.9936 3064098 Maybridge4_002294 CSc1[nH]nc(c1C#N)c2cccc(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I07 compound treatment 0.182 0.171 0.39 0.4 0.389 0.92 0.46 0.46369659666908 0.909724712114011 1.2764 0.9474 3064099 Maybridge4_002295 Fc1ccc(NC(=S)N(CCC#N)CC2CCCO2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I08 compound treatment 0.182 0.171 0.39 0.333 0.322 0.76 0.298 0.30169659666908 0.591897485386175 1.002 0.9669 3064100 Maybridge4_002296 CSc1sc(C(=O)O)c(C)c1S(=O)(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I09 compound treatment 0.133 0.122 0.27 0.1 0.0894 0.21 0.283 0.28669659666908 0.562469038466931 0.6047 0.9158 1242964 Maybridge4_002297 Cc1nn(c(NC(=O)c2ccccc2)c1C#N)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I10 compound treatment 0.286 0.275 0.62 -0.091 -0.102 -0.24 0.143 0.14669659666908 0.287803533887319 0.3858 0.5332 3064101 Maybridge4_002298 CC(C)(C)S(=O)(=O)/C(=C/Nc1ccccn1)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I11 compound treatment -0.214 -0.225 -0.51 0.091 0.0804 0.19 0.073 0.0766965966690804 0.150470781597514 -0.0969 -0.1724 1003716 Maybridge4_002299 Cc1ccc(cc1)S(=O)(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I12 compound treatment 0.357 0.346 0.78 0.077 0.0664 0.16 0.408 0.41169659666908 0.807706096127298 1.0066 0.8882 3064102 Maybridge4_002300 COC(=O)c1scc(c1/N=C/N(C)C)S(=O)(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I13 compound treatment -0.187 -0.198 -0.45 -1.0 -1.01 -2.38 -1.016 -1.01230340333092 -1.98603446473961 -2.7771 -0.8873 3178568 Maybridge4_002301 COc1cccc(c1)C(=O)/C=c/2\[nH]c(=O)\c(=C/c3cccs3)\s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I14 compound treatment 0.571 0.56 1.26 0.583 0.572 1.35 0.746 0.74969659666908 1.47082710004093 2.3552 0.998 1621333 Maybridge4_002302 Cc1nccc(n1)c2cccc(NC(=O)Nc3ccccc3)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I15 compound treatment 0.667 0.656 1.48 0.308 0.297 0.7 0.426 0.42969659666908 0.843020232430391 1.7441 0.9479 1156135 Maybridge4_002303 CC(C)(C)c1ccc(cc1)c2n[nH]c(NS(=O)(=O)c3ccccc3)c2Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I16 compound treatment 0.333 0.322 0.73 0.417 0.406 0.96 -0.003 6.9659666908038E-4 0.00136665054001028 0.9716 0.8096 3064103 Maybridge4_002304 COC(=O)c1sc(SC)c(C#N)c1c2cccc(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I17 compound treatment 0.818 0.807 1.82 0.027 0.0164 0.04 1.513 1.51669659666908 2.39182297526594 2.4532 0.8164 1665125 Maybridge4_002305 O=C(Nc1ccccc1)Nc2ccc(cc2)C3SCCS3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I18 compound treatment -0.143 -0.154 -0.35 0.091 0.0804 0.19 0.401 0.40469659666908 0.793972820898318 0.367 0.4137 3064104 Maybridge4_002306 O=S(=O)(C(=C1SCCCS1)C#N)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I19 compound treatment 0.214 0.203 0.46 0.25 0.239 0.56 0.362 0.36569659666908 0.717458858908283 1.0034 0.9834 3178569 Maybridge4_002307 CSc1nc2cc(C)nn2c(c1C#N)c3ccc(cc3)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I20 compound treatment -0.091 -0.102 -0.23 0.111 0.1 0.24 0.277 0.28069659666908 0.550697659699233 0.3214 0.5006 3178570 Maybridge4_002308 Cc1ccc(cc1)S(=O)(=NC(=O)NC(=O)c2c(Cl)cccc2Cl)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I21 compound treatment 0.867 0.856 1.93 0.2 0.189 0.45 0.285 0.28869659666908 0.566392831389497 1.698 0.8246 3064105 Maybridge4_002309 CSc1nc(C)nc(N/C=C(\C#N)/S(=O)(=O)c2ccc(C)cc2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I22 compound treatment -1.375 -1.39 -3.12 -0.9 -0.911 -2.14 -1.247 -1.24330340333092 -2.43923254729597 -4.449 -0.9874 1118314 Maybridge4_002310 NNC(=O)c1csc(CS(=O)(=O)Cc2ccco2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I23 mock treatment 0.0 -0.0112 -0.03 -0.273 -0.284 -0.67 0.163 0.16669659666908 0.327041463112978 -0.2109 -0.2837 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 I24 mock treatment 0.143 0.132 0.3 0.25 0.239 0.56 0.106 0.10969659666908 0.215213364819851 0.621 0.9238 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J01 compound treatment 1.063 1.05 2.3 0.917 0.906 2.13 1.15 1.15369659666908 2.11181657372452 3.779 0.9992 3064106 Maybridge4_002311 CSc1sc(c2n[nH]cc2Br)c3CC(C)(C)CC(=O)c13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J02 compound treatment 0.313 0.302 0.68 -0.273 -0.284 -0.67 -0.662 -0.65830340333092 -1.29152311744545 -0.738 -0.4598 3178571 Maybridge4_002312 CSc1scc2CCc3cnc(SCC(=O)NCC=C)nc3-c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J03 compound treatment 0.0 -0.0112 -0.03 0.3 0.289 0.68 0.092 0.0956965966690804 0.18774681436189 0.4869 0.689 3064107 Maybridge4_002313 CSc1sc(C#N)c2CC(CC(=O)c12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J04 compound treatment -0.818 -0.829 -1.87 -0.8 -0.811 -1.91 -1.365 -1.36130340333092 -2.67073632972735 -3.722 -0.9855 3178572 Maybridge4_002314 NC(=S)c1cnn2c(cc(nc12)C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J05 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.095 -0.0913034033309196 -0.17912782389802 -0.2682 -0.8463 3064108 Maybridge4_002315 COC(=O)c1sccc1N/C=C(\C#N)/S(=O)(=O)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J06 compound treatment 0.0 -0.0112 -0.03 0.056 0.0454 0.11 0.207 0.21069659666908 0.413364907409428 0.2858 0.6682 3178573 Maybridge4_002316 CCOC(=O)c1sc(SC)c-2c1CCc3conc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J07 compound treatment -0.091 -0.102 -0.23 0.1 0.0894 0.21 0.321 0.32469659666908 0.637021103995683 0.3563 0.5023 3178574 Maybridge4_002317 Cc1nn(Cc2nnc(o2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c(C)c1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J08 compound treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 0.011 0.0146965966690804 0.0288332009979714 0.1385 0.5787 3064109 Maybridge4_002318 CCCS(=O)(=O)/C(=C/c1sccc1Oc2ccccc2)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J09 compound treatment -0.143 -0.154 -0.35 0.091 0.0804 0.19 0.137 0.14069659666908 0.276032155119622 0.068 0.1409 3178575 Maybridge4_002319 Cc1ccc(cc1)S(=O)(=O)CCSC2=CC(=O)CC(C)(C)S2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J10 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.028 -0.0243034033309196 -0.0476807609920632 -0.1749 -0.7394 3064110 Maybridge4_002320 Clc1ccc(cc1)c2ccnc(SCCS(=O)(=O)c3ccc(Cl)cc3)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J11 compound treatment 0.083 0.0718 0.16 0.3 0.289 0.68 0.198 0.20169659666908 0.395707839257881 0.715 0.8894 3178576 Maybridge4_002321 CSc1sc(C(=O)Sc2ccccc2)c-3c1S(=O)(=O)N(C)c4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J12 compound treatment -0.143 -0.154 -0.35 -0.308 -0.319 -0.75 -0.208 -0.20430340333092 -0.400822124022992 -0.8648 -0.9418 1454764 Maybridge4_002322 CCOC(=O)C1=C(Nc2ccc(OC(=O)C)cc2)C(=O)N(C1)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J13 compound treatment 0.176 0.165 0.37 0.0 -0.0106 -0.02 0.178 0.18169659666908 0.356469910032222 0.4059 0.7875 3178577 Maybridge4_002323 Cc1csc2sc(c(C)c12)c3ccnc(SCC(=O)c4ccccc4)n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J14 compound treatment 0.438 0.427 0.96 0.182 0.171 0.4 -0.929 -0.92530340333092 -1.81534947260799 -0.2598 -0.1241 3178578 Maybridge4_002324 CCOC(=O)c1sc(/S(=N/S(=O)(=O)c2cccc(Cl)c2)/C)c3C=CCCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J15 compound treatment 0.308 0.297 0.67 0.5 0.489 1.15 0.436 0.43969659666908 0.862639197043221 1.5491 0.9763 3064111 Maybridge4_002325 COc1cccc(NC(=S)N=S(=O)(C)c2ccccc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J16 compound treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 1.224 1.22769659666908 2.17566131275022 1.378 0.6296 3178579 Maybridge4_002326 CCCCc1ccc(NC(=O)N=S2CCN(CC2)c3ncc(cc3Cl)C(F)(F)F)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J17 compound treatment 0.1 0.0888 0.2 0.0 -0.0106 -0.02 0.135 0.13869659666908 0.272108362197056 0.2583 0.7626 3064112 Maybridge4_002327 Cc1nn(Cc2nnc(SCc3c(Cl)cccc3Cl)o2)c(C)c1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J18 compound treatment 0.0 -0.0112 -0.03 0.438 0.427 1.01 2.032 2.03569659666908 2.68476225641307 2.116 0.7381 3178580 Maybridge4_002328 C/S(=N/C(=O)Nc1ccc(Cl)cc1)/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J19 compound treatment -0.1 -0.111 -0.25 0.111 0.1 0.24 0.266 0.26969659666908 0.529116798625121 0.2972 0.4708 3064113 Maybridge4_002329 CS(=O)(=NS(=O)(=O)c1cc(cs1)S(=O)(=O)c2ccccc2)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J20 compound treatment 0.1 0.0888 0.2 -0.778 -0.789 -1.86 -0.05 -0.0463034033309196 -0.0908424831402879 -1.0079 -0.5395 1183286 Maybridge4_002330 CN1c2ccsc2-c3nc(SCc4ccc(Cl)cc4)ncc3S1(=O)=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J21 compound treatment -0.357 -0.368 -0.83 0.091 0.0804 0.19 0.108 0.11169659666908 0.219137157742417 -0.2434 -0.2769 3064114 Maybridge4_002331 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)CCSc2ccc(cn2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J22 compound treatment 0.231 0.22 0.5 0.3 0.289 0.68 0.362 0.36569659666908 0.717458858908283 1.0934 0.9884 3178581 Maybridge4_002332 O=C(CCN1CCC(=N1)c2cccs2)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J23 mock treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.049 -0.0453034033309196 -0.0888805866790049 -0.1882 -0.8132 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 J24 mock treatment -0.071 -0.0822 -0.19 -0.077 -0.0876 -0.21 -0.051 -0.0473034033309196 -0.0928043796015708 -0.2795 -0.9565 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K01 compound treatment -1.167 -1.18 -2.66 0.583 0.572 1.35 0.676 0.67969659666908 1.33349434775113 0.0141 0.0043 3064115 Maybridge4_002333 C/C(=C\C#N)/Nc1c(C)n(C)n(c2ccccc2)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K02 compound treatment -0.286 -0.297 -0.67 0.769 0.758 1.78 1.224 1.22769659666908 2.17566131275022 1.8995 0.6567 3178657 Maybridge4_002334 CSc1sc(C(=O)O)c(c1C#N)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K03 compound treatment -0.154 -0.165 -0.37 -0.8 -0.811 -1.91 -0.56 -0.55630340333092 -1.09140967839459 -1.946 -0.8733 1629094 Maybridge4_002335 NC(=S)NN1C2CSC1CS2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K04 compound treatment 0.0 -0.0112 -0.03 -0.071 -0.0816 -0.19 -0.162 -0.15830340333092 -0.310574886803977 -0.3047 -0.8325 3178658 Maybridge4_002336 CSc1c(C#N)c(nn1C(=O)c2cccs2)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K05 compound treatment 0.097 0.0858 0.19 0.444 0.433 1.02 -0.084 -0.0803034033309196 -0.157546962823908 0.6094 0.5806 3178659 Maybridge4_002337 FC(F)(F)c1cccc(c1)S(=O)(=O)N2CCCN3C2c4ccccc4C3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K06 compound treatment 0.308 0.297 0.67 0.471 0.46 1.08 0.668 0.67169659666908 1.31779917606086 1.7725 0.9673 3064116 Maybridge4_002338 CSc1nc(/N=C/N(C)C)n2nc(cc2n1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K07 compound treatment 0.0 -0.0112 -0.03 0.071 0.0604 0.14 -0.161 -0.15730340333092 -0.308612990342694 -0.1107 -0.3248 3178660 Maybridge4_002339 CN(CCC#N)C(=S)Nc1ccc(F)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K08 compound treatment 0.071 0.0598 0.13 0.083 0.0724 0.17 -0.088 -0.0843034033309196 -0.16539454866904 0.0807 0.2956 3064117 Maybridge4_002340 COC(=O)c1scc(C#N)c1/N=C/N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K09 compound treatment 0.231 0.22 0.5 0.786 0.775 1.82 0.235 0.23869659666908 0.46829800832535 1.6096 0.8265 1197958 Maybridge4_002341 CCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K10 compound treatment 0.143 0.132 0.3 0.444 0.433 1.02 -0.027 -0.0233034033309196 -0.0457188645307803 0.7338 0.6903 1372972 Maybridge4_002342 COc1ncccc1C(=O)Nc2ccc(F)cc2F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K11 compound treatment 0.357 0.346 0.78 -0.538 -0.549 -1.29 0.707 0.71069659666908 1.3943131380509 0.51 0.2483 3178661 Maybridge4_002343 CC(=O)Nc1c(Br)c(nn1c2ccccc2)C3CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K12 compound treatment 0.176 0.165 0.37 0.0 -0.0106 -0.02 0.106 0.10969659666908 0.215213364819851 0.3244 0.7542 3064118 Maybridge4_002344 O=S(=O)(/C(=C/c1ccc(\C=C(/C#N)\S(=O)(=O)c2ccccc2)cc1)/C#N)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K13 compound treatment 0.154 0.143 0.32 0.417 0.406 0.96 0.428 0.43169659666908 0.846944025352957 1.2269 0.9314 3178662 Maybridge4_002345 Oc1c2CN(C3CCCCC3)C(=O)c2nc4cc(nn14)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K14 compound treatment 0.0 -0.0112 -0.03 0.417 0.406 0.96 0.527 0.53069659666908 1.04117177501997 1.1386 0.8053 1503351 Maybridge4_002346 CNC(=O)Nc1cccc(c1)c2ccnc(C)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K15 compound treatment 0.636 0.625 1.41 0.5 0.489 1.15 0.517 0.52069659666908 1.02155281040714 2.0677 0.9911 3178663 Maybridge4_002347 Clc1ccc(cc1)S(=O)(=O)/C(=C/c2ccccc2Cl)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K16 compound treatment 0.333 0.322 0.73 0.273 0.262 0.62 0.032 0.0356965966690804 0.0700330266849132 0.8157 0.854 1326810 Maybridge4_002348 CC(C)S(=O)(=O)c1cnc(nc1N)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K17 compound treatment 0.05 0.0388 0.09 0.381 0.37 0.87 1.437 1.44069659666908 2.33951511510759 1.9044 0.7623 3064119 Maybridge4_002349 CNC(=O)Nc1ccc(cc1)C2SCCS2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K18 compound treatment 0.286 0.275 0.62 0.5 0.489 1.15 0.216 0.21969659666908 0.431021975560974 1.2712 0.9234 1218060 Maybridge4_002350 CCOC(=O)c1cnc2c(csc2c1Sc3ccc(Cl)cc3)S(=O)(=O)C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K19 compound treatment 0.083 0.0718 0.16 0.071 0.0604 0.14 -0.131 -0.12730340333092 -0.249756096504206 0.0313 0.095 3064120 Maybridge4_002351 CSc1nc2cc(C)nn2c(c3ccco3)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K20 compound treatment 0.6 0.589 1.33 0.167 0.156 0.37 0.185 0.18869659666908 0.370203185261203 1.1925 0.8361 1209169 Maybridge4_002352 CS(=O)N(C(=O)c1scc(c1C)S(=O)(=O)c2ccc(Cl)cc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K21 compound treatment -0.133 -0.144 -0.32 0.0 -0.0106 -0.02 0.175 0.17869659666908 0.350584220648373 4.0E-4 9.0E-4 1134325 Maybridge4_002353 COCc1cc(OC(=O)N(C)C)nc2n(C)nc(c3cccs3)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K22 compound treatment 0.214 0.203 0.46 0.267 0.256 0.6 0.048 0.0516965966690804 0.10142337006544 0.6708 0.8784 1310626 Maybridge4_002354 CCOC(=O)CSc1sc(C(=O)OCC)c-2c1S(=O)(=O)N(C)c3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K23 mock treatment 0.438 0.427 0.96 0.188 0.177 0.42 0.223 0.22669659666908 0.444755250789955 1.0532 0.9246 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 K24 mock treatment 0.091 0.0798 0.18 0.067 0.0564 0.13 -0.013 -0.00930340333091962 -0.0182523140728191 0.17 0.7577 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L01 compound treatment 0.261 0.25 0.56 0.778 0.767 1.81 0.525 0.52869659666908 1.0372479820974 1.9663 0.9116 3064121 Maybridge4_002355 CSc1sc(c2ccn(n2)C(=O)Nc3ccccc3)c4CC(C)(C)CC(=O)c14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L02 compound treatment 0.36 0.349 0.79 0.909 0.898 2.11 0.781 0.78469659666908 1.53949347618583 2.563 0.9387 3178664 Maybridge4_002356 CS(=O)(=N/C=C(\C#N)/S(=O)(=O)c1ccc(cn1)C(F)(F)F)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L03 compound treatment -0.5 -0.511 -1.15 0.2 0.189 0.45 -0.307 -0.30330340333092 -0.595049873690003 -0.7515 -0.5481 3064122 Maybridge4_002357 CSc1sc(C#N)c(C)c1C(=O)/C=C/N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L04 compound treatment 0.385 0.374 0.84 0.105 0.0944 0.22 -1.195 -1.19130340333092 -2.33721393130925 -0.7347 -0.2945 3178665 Maybridge4_002358 CCOC(=O)c1sc(SCCS(=O)(=O)c2ccc(Cl)cc2)c3C(=O)CCCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L05 compound treatment 0.412 0.401 0.9 0.35 0.339 0.8 0.69 0.69369659666908 1.36096089820909 1.7684 0.9726 1438715 Maybridge4_002359 Cc1c(C=C)c(sc1C(=O)Oc2ccccc2)S(=O)(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L06 compound treatment 0.176 0.165 0.37 -0.267 -0.278 -0.65 0.058 0.0616965966690804 0.12104233467827 -0.0926 -0.1217 3178666 Maybridge4_002360 CC1(C)CC(=O)c2c(SCCOC(=O)c3ccccc3Cl)sc(C#N)c2C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L07 compound treatment 0.067 0.0558 0.13 -0.357 -0.368 -0.86 -0.042 -0.0383034033309196 -0.0751473114500244 -0.47 -0.5359 3064123 Maybridge4_002361 Cc1nn(Cc2nc(cs2)C(C)(C)C)c(C)c1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L08 compound treatment 0.143 0.132 0.3 0.316 0.305 0.72 0.363 0.36669659666908 0.719420755369566 1.0017 0.9457 1009905 Maybridge4_002362 CC(=O)Nc1ccc(Br)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L09 compound treatment -0.118 -0.129 -0.29 0.414 0.403 0.95 -0.331 -0.32730340333092 -0.642135388760794 0.0091 0.0077 3178667 Maybridge4_002363 CSc1sc(c2CCCC(=O)c12)c3ccnc(SCC(=O)c4ccc(Cl)cc4)n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L10 compound treatment -0.333 -0.344 -0.78 -0.071 -0.0816 -0.19 -0.223 -0.21930340333092 -0.430250570942236 -0.8071 -0.8893 3064124 Maybridge4_002364 O=S1(=O)CC=C(C1)Sc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L11 compound treatment 0.167 0.156 0.35 0.2 0.189 0.45 0.214 0.21769659666908 0.427098182638408 0.7066 0.995 3178668 Maybridge4_002365 Cc1cc(C)n(CCS(=O)(=O)c2ccc(Cl)cc2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L12 compound treatment -0.312 -0.323 -0.73 0.0 -0.0106 -0.02 -0.131 -0.12730340333092 -0.249756096504206 -0.5791 -0.7517 3064125 Maybridge4_002366 Clc1ccc(cc1)C(=O)Nc2cc(cs2)S(=O)(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L13 compound treatment 0.471 0.46 1.04 0.053 0.0424 0.1 0.069 0.0726965966690804 0.142623195752382 0.7384 0.7025 3178669 Maybridge4_002367 Cc1csc2sc(c(C)c12)c3ccnc(SCC(=O)NCc4ccccc4)n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L14 compound treatment 0.056 0.0448 0.1 0.067 0.0564 0.13 -0.026 -0.0223034033309196 -0.0437569680694973 0.1097 0.6361 1344584 Maybridge4_002368 COC(=O)c1c(C)n2CSCc2c1C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L15 compound treatment -2.2 -2.21 -4.98 -2.118 -2.13 -5.01 -2.457 -2.45330340333092 -4.81312726544832 -8.5475 -0.9998 3178670 Maybridge4_002369 CN(C)/C=C/C(=O)c1ccsc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L16 compound treatment 1.143 1.13 2.39 2.615 2.6 3.48 2.394 2.39769659666908 2.84073012815188 5.0306 0.9882 1542795 Maybridge4_002370 CCCCc1ccc(NC(=O)N=S2CCN(CC2)C(=O)c3ccc(Cl)cc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L17 compound treatment -0.067 -0.0782 -0.18 -0.125 -0.136 -0.32 -0.012 -0.00830340333091962 -0.0162904176115362 -0.2953 -0.8095 1463535 Maybridge4_002371 CN1c2sc(C)c(C)c2C(=C(C(=O)Nc3ccc(Cl)cc3)S1(=O)=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L18 compound treatment 0.0 -0.0112 -0.03 -0.133 -0.144 -0.34 -0.111 -0.10730340333092 -0.210518167278547 -0.3311 -0.8302 1537505 Maybridge4_002372 Cc1occc1C(=O)C(=C(NCc2cccnc2)NCc3cccnc3)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L19 compound treatment -1.0 -1.01 -2.28 0.071 0.0604 0.14 -1.692 -1.68830340333092 -3.31227647256687 -3.1462 -0.782 3064207 Maybridge4_002373 CS(=O)(=O)c1cc2cc(Cl)ccc2oc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L20 compound treatment -1.577 -1.59 -3.58 -1.292 -1.3 -3.06 -2.028 -2.02430340333092 -3.97147368355794 -6.1289 -0.9945 3064208 Maybridge4_002374 FC(F)(F)c1ccc(SC(=O)c2csc(n2)C3COc4ccccc4O3)nc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L21 compound treatment 0.059 0.0478 0.11 -0.526 -0.537 -1.26 0.161 0.16469659666908 0.323117670190412 -0.48 -0.3671 3064209 Maybridge4_002375 CN(C)/C=N/C(=O)c1sc(c2C=CCCc12)S(=O)(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L22 compound treatment 0.188 0.177 0.4 0.214 0.203 0.48 0.206 0.20969659666908 0.411403010948145 0.7439 0.9967 1320320 Maybridge4_002376 O=C(C1Cc2ccccc2C1)N3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L23 mock treatment 0.034 0.0228 0.05 0.0 -0.0106 -0.02 -0.078 -0.0743034033309196 -0.14577558405621 -0.0688 -0.4396 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 L24 mock treatment 0.133 0.122 0.27 0.214 0.203 0.48 0.376 0.37969659666908 0.744925409366244 0.8649 0.933 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M01 compound treatment 0.706 0.695 1.57 0.692 0.681 1.6 0.956 0.95969659666908 1.88282535691035 2.9168 0.9965 3064210 Maybridge4_002377 OC(=O)c1ccc2ccccc2c1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M02 compound treatment 0.455 0.444 1.0 0.5 0.489 1.15 0.491 0.49469659666908 0.970543502413782 1.8027 0.9971 3064211 Maybridge4_002378 Clc1ccc(cc1)S(=O)(=O)/C(=C/Nc2cccc(Cl)c2)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M03 compound treatment -0.545 -0.556 -1.25 -0.1 -0.111 -0.26 -0.849 -0.84530340333092 -1.65839775570536 -1.8315 -0.8742 3178671 Maybridge4_002379 COC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M04 compound treatment -0.231 -0.242 -0.55 0.0 -0.0106 -0.02 0.339 0.34269659666908 0.672335240298776 0.0586 0.0677 3178672 Maybridge4_002380 CCOC(=O)/C(=C\Nc1ccc(F)c(Cl)c1)/S(=O)(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M05 compound treatment 0.273 0.262 0.59 -0.009 -0.0196 -0.05 0.455 0.45869659666908 0.899915229807597 0.8337 0.774 3064212 Maybridge4_002381 Clc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M06 compound treatment 0.25 0.239 0.54 0.3 0.289 0.68 0.194 0.19769659666908 0.387860253412749 0.9278 0.976 3064213 Maybridge4_002382 NNC(=O)CS(=O)(=O)c1ccc(Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M07 compound treatment 0.357 0.346 0.78 0.364 0.353 0.83 0.312 0.31569659666908 0.619364035844136 1.2877 0.9927 3178673 Maybridge4_002383 Cc1cc(C)cc(NC(=S)Nc2cc(C)cc(C)c2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M08 compound treatment 0.273 0.262 0.59 -0.111 -0.122 -0.29 0.136 0.13969659666908 0.274070258658339 0.3338 0.4697 3178674 Maybridge4_002384 Clc1ccc(SCC(=O)Nc2cscc2S(=O)(=O)c3ccc(Cl)cc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M09 compound treatment 0.357 0.346 0.78 0.2 0.189 0.45 0.166 0.16969659666908 0.332927152496827 0.8995 0.9393 1165743 Maybridge4_002385 CCN(CCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M10 compound treatment -0.692 -0.703 -1.58 -0.6 -0.611 -1.44 -0.761 -0.75730340333092 -1.48575086711246 -2.6022 -0.9992 3178675 Maybridge4_002386 Clc1ccccc1NC(=S)Nc2cscc2S(=O)(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M11 compound treatment 0.364 0.353 0.8 0.3 0.289 0.68 0.488 0.49169659666908 0.964657813029933 1.4092 0.9899 1302916 Maybridge4_002387 CC(C)(C)n1nc(cc1NC(=O)Nc2ccccc2)C3CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M12 compound treatment 0.231 0.22 0.5 0.333 0.322 0.76 0.343 0.34669659666908 0.680182826143907 1.1167 0.9857 3178676 Maybridge4_002388 COC(=O)c1sc(SC)c(c1C)c2ccn(n2)S(=O)(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M13 compound treatment -0.071 -0.0822 -0.19 -0.333 -0.344 -0.81 -0.098 -0.0943034033309196 -0.185013513281869 -0.6804 -0.8009 3064215 Maybridge4_002389 COc1c(Cl)scc1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M14 compound treatment -0.818 -0.829 -1.87 -1.3 -1.31 -3.08 -1.202 -1.19830340333092 -2.35094720653823 -4.2164 -0.9796 3178677 Maybridge4_002390 CC(C)S(=O)(=O)c1csc(C(=O)NN)c1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M15 compound treatment 1.182 1.17 2.43 0.778 0.767 1.81 1.398 1.40169659666908 2.31150360834768 3.7785 0.9924 1619049 Maybridge4_002391 CC(C)(C)c1ccc(cc1)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M16 compound treatment -0.167 -0.178 -0.4 -0.1 -0.111 -0.26 -0.168 -0.16430340333092 -0.322346265571675 -0.5682 -0.9848 3178678 Maybridge4_002392 CSc1sc(C(=O)O)c(I)c1S(=O)(=O)C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M17 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.081 0.0846965966690804 0.166165953287777 0.1854 0.7533 3178679 Maybridge4_002393 CC(C)(C)c1ccc(cc1)C(=O)C(=C2SCCCS2)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M18 compound treatment 0.538 0.527 1.19 0.4 0.389 0.92 0.409 0.41269659666908 0.809667992588581 1.682 0.9868 3064216 Maybridge4_002394 CS(=O)(=NC(=O)Nc1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M19 compound treatment -0.727 -0.738 -1.66 -0.3 -0.311 -0.73 -0.214 -0.21030340333092 -0.41259350279069 -1.6207 -0.8697 3178680 Maybridge4_002395 CSc1nc2cc(C)nn2c(c1C#N)c3ccccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M20 compound treatment -0.75 -0.761 -1.72 -0.111 -0.122 -0.29 -0.328 -0.32430340333092 -0.636249699376945 -1.523 -0.8223 1447748 Maybridge4_002396 Clc1ccccc1c2csc(CS(=O)(=O)c3cccs3)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M21 compound treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 0.225 0.22869659666908 0.44867904371252 0.1299 0.2644 3178681 Maybridge4_002397 CSc1nc(N)n2nc(cc2n1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M22 compound treatment 0.333 0.322 0.73 -0.3 -0.311 -0.73 -0.263 -0.25930340333092 -0.508726429393554 -0.2967 -0.2584 3178753 Maybridge4_002398 CN(C)/C=C/C(=O)c1sc(SCc2ccc(Cl)cc2)c3C(=O)CC(C)(C)Cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M23 mock treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.202 0.20569659666908 0.403555425103013 0.3121 0.7166 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 M24 mock treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 -0.005 -0.00130340333091962 -0.0025571423825556 -0.1228 -0.6569 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N01 compound treatment 0.833 0.822 1.85 0.5 0.489 1.15 0.236 0.23969659666908 0.470259904786633 2.0057 0.899 3064217 Maybridge4_002399 CCOC(=O)c1sc2sc(C(=O)OCC)c(c3ccc(Cl)cc3)c2c1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N02 compound treatment -0.083 -0.0942 -0.21 0.6 0.589 1.39 0.896 0.89969659666908 1.76511156923337 1.6971 0.7527 3064244 Maybridge4_002400 CCOC(=O)NS(=O)(=O)c1ccc(s1)c2cc(n(C)n2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N03 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.59 -0.58630340333092 -1.15026657223307 -0.693 -0.6022 3064245 Maybridge4_002401 CSc1scc2CC(C)(C)CC(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N04 compound treatment -0.5 -0.511 -1.15 -0.556 -0.567 -1.33 -1.067 -1.06330340333092 -2.08609118426504 -2.6392 -0.9665 3064246 Maybridge4_002402 CC1(C)CCc2cc(ccc2O1)C3SCCS3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N05 compound treatment -0.2 -0.211 -0.48 0.0 -0.0106 -0.02 -0.097 -0.0933034033309196 -0.183051616820586 -0.3949 -0.7734 3064248 Maybridge4_002403 Cc1nn(CC(=S)N)c(C)c1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N06 compound treatment 0.273 0.262 0.59 0.1 0.0894 0.21 0.377 0.38069659666908 0.746887305827527 0.8934 0.9164 1138975 Maybridge4_002404 CC(C)S(=O)(=O)c1cscc1N2C(=O)c3ccccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N07 compound treatment 0.1 0.0888 0.2 0.333 0.322 0.76 0.43 0.43369659666908 0.850867818275523 1.0448 0.9027 3064249 Maybridge4_002405 Fc1cccc(NC(=S)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc3cccs3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N08 compound treatment -0.1 -0.111 -0.25 0.222 0.211 0.5 -0.04 -0.0363034033309196 -0.0712235185274585 0.1014 0.1805 3064250 Maybridge4_002406 Clc1ccc(C(=O)C2C(=O)CCC(C2=O)c3ccccc3)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N09 compound treatment 0.429 0.418 0.94 0.154 0.143 0.34 -1.895 -1.89130340333092 -3.71054145420731 -1.4037 -0.3653 3064251 Maybridge4_002407 CSc1sc(c2CC(C)(C)CC(=O)c12)c3ccnc(SCC(=O)C(C)(C)C)n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N10 compound treatment 0.231 0.22 0.5 -0.1 -0.111 -0.26 -0.045 -0.0413034033309196 -0.0810330008338732 0.0891 0.1576 1318871 Maybridge4_002408 Cn1ccnc1SCCS(=O)(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N11 compound treatment 0.3 0.289 0.65 0.444 0.433 1.02 0.552 0.55569659666908 1.09021918655204 1.594 0.9788 1250473 Maybridge4_002409 CCOC(=O)c1sc(SCc2ccccc2)c3c1-c4sccc4N(C)S3(=O)=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N12 compound treatment 0.267 0.256 0.58 0.385 0.374 0.88 0.327 0.33069659666908 0.64879248276338 1.216 0.9833 3064253 Maybridge4_002410 FC(F)(F)c1cc(cc(c1)S(=O)(=O)/N=S\2/CCC3(C2)OCCO3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N13 compound treatment 0.313 0.302 0.68 -0.6 -0.611 -1.44 0.098 0.10169659666908 0.199518193129587 -0.3213 -0.2006 1662782 Maybridge4_002411 CSc1sc(c2nc(cs2)C(C)(C)C)c3CCCC(=O)c13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N14 compound treatment 0.25 0.239 0.54 -0.2 -0.211 -0.5 -0.747 -0.74330340333092 -1.4582843166545 -0.8172 -0.5009 1607185 Maybridge4_002412 Clc1ccc(cc1)C(=O)N=S2CCN(CC2)C(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N15 compound treatment -0.75 -0.761 -1.72 -0.9 -0.911 -2.14 -2.036 -2.03230340333092 -3.98716885524821 -4.5293 -0.9357 3178754 Maybridge4_002413 COC(=O)C1=C(CSC1)Nc2ccc(OC(=O)c3cccc(c3)C(F)(F)F)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N16 compound treatment 0.364 0.353 0.8 0.0 -0.0106 -0.02 0.658 0.66169659666908 1.29818021144803 1.1943 0.7844 1495489 Maybridge4_002414 Clc1ccc(OC(=O)c2cccnc2SCCS(=O)(=O)c3ccccc3)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N17 compound treatment -0.692 -0.703 -1.58 -0.4 -0.411 -0.97 -1.299 -1.29530340333092 -2.54125116328268 -2.9399 -0.9342 3178755 Maybridge4_002415 CSc1sc(C(=O)NN)c2CCC=Cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N18 compound treatment 0.333 0.322 0.73 0.7 0.689 1.62 0.859 0.86269659666908 1.6925214001659 2.3324 0.9505 3178756 Maybridge4_002416 CS(=O)(=NS(=O)(=O)c1cccs1)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N19 compound treatment 0.091 0.0798 0.18 0.2 0.189 0.45 0.413 0.41669659666908 0.817515578433713 0.8331 0.8786 3064254 Maybridge4_002417 CS(=O)(=O)/C(=C/Nc1cnccn1)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N20 compound treatment 0.2 0.189 0.43 0.222 0.211 0.5 0.05 0.0536965966690804 0.105347162988006 0.5937 0.8954 1627111 Maybridge4_002418 O=C(SCc1cccs1)c2csc(n2)C3COc4ccccc4O3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N21 compound treatment -0.214 -0.225 -0.51 0.25 0.239 0.56 0.021 0.0246965966690804 0.0484521656108008 0.0601 0.0791 3064255 Maybridge4_002419 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)CCN2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N22 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.082 0.0856965966690804 0.16812784974906 0.305 0.7247 3178757 Maybridge4_002420 Clc1ccc(cc1)c2cc(NC(=O)C3Cc4ccccc4C3)[nH]n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N23 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.029 -0.0253034033309196 -0.0496426574533461 -0.0576 -0.9442 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 N24 mock treatment 0.0 -0.0112 -0.03 0.357 0.346 0.81 0.4 0.40369659666908 0.792010924437035 0.9132 0.8034 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O01 compound treatment 0.615 0.604 1.36 0.714 0.703 1.65 1.757 1.76069659666908 2.54195506165983 3.2088 0.9652 1259648 Maybridge4_002421 COc1ccc(NC(=O)C(C(=O)Nc2ccc(OC)cc2)C3(CC4CC5CC(C4)C3)C5)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O02 compound treatment 0.333 0.322 0.73 -0.615 -0.626 -1.47 0.416 0.41969659666908 0.823401267817562 0.0445 0.0243 3064256 Maybridge4_002422 FC(F)(F)c1cc(N/C=C(\C#N)/S(=O)(=O)c2ccccn2)cc(c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O03 compound treatment -0.727 -0.738 -1.66 -0.6 -0.611 -1.44 -1.342 -1.33830340333092 -2.62561271111785 -3.3058 -0.9654 1743228 Maybridge4_002423 Cc1ccc(Nc2cc(O)nn2C)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O04 compound treatment -0.167 -0.178 -0.4 -0.182 -0.193 -0.45 -0.668 -0.66430340333092 -1.30329449621314 -1.2459 -0.867 3064257 Maybridge4_002424 CCn1c(S)nc2ccccc2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O05 compound treatment -1.0 -1.01 -2.28 -1.083 -1.09 -2.57 -2.481 -2.47730340333092 -4.86021278051911 -5.6073 -0.942 3178758 Maybridge4_002425 Cc1c(C)c(C)c(CSc2ccccc2N)c(C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O06 compound treatment -0.066 -0.0772 -0.17 0.158 0.147 0.35 0.419 0.42269659666908 0.829286957201411 0.5786 0.6319 3064258 Maybridge4_002426 CS/C(=C(\C#N)/C(=O)C1CC1)/N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O07 compound treatment -0.083 -0.0942 -0.21 -0.083 -0.0936 -0.22 -0.262 -0.25830340333092 -0.506764532932271 -0.5422 -0.9161 1286597 Maybridge4_002427 O=S(=O)(CCN1CCSCC1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O08 compound treatment 0.222 0.211 0.48 0.231 0.22 0.52 -0.144 -0.14030340333092 -0.275260750500884 0.4148 0.5492 3064259 Maybridge4_002428 Clc1ccccc1C(=O)Nc2cscc2S(=O)(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O09 compound treatment -0.133 -0.144 -0.32 -0.417 -0.428 -1.01 -0.608 -0.60430340333092 -1.18558070853617 -1.4529 -0.9147 3178759 Maybridge4_002429 O=S(=O)(CCSc1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O10 compound treatment -0.429 -0.44 -0.99 -0.308 -0.319 -0.75 -0.304 -0.30030340333092 -0.589164184306154 -1.3457 -0.978 1558086 Maybridge4_002430 COC(=O)C1=C(CSC1)Nc2ccc(F)cc2F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O11 compound treatment 0.188 0.177 0.4 0.2 0.189 0.45 0.194 0.19769659666908 0.387860253412749 0.7113 0.9981 3064260 Maybridge4_002431 Cc1cc(C)n2nc(cc2n1)c3ccc(cc3)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O12 compound treatment 0.143 0.132 0.3 0.4 0.389 0.92 0.153 0.15669659666908 0.307422498500149 0.878 0.8684 3178760 Maybridge4_002432 CC(C)S(=O)(=O)c1csc(C(=O)OCC(=O)c2ccc(Cl)cc2)c1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O13 compound treatment 0.308 0.297 0.67 -0.333 -0.344 -0.81 0.222 0.22569659666908 0.442793354328672 0.1753 0.1539 3064262 Maybridge4_002433 Clc1ccc(cc1)S(=O)(=O)/C(=C/N2CCCCC2)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O14 compound treatment 0.267 0.256 0.58 -0.154 -0.165 -0.39 0.859 0.86269659666908 1.6925214001659 1.0866 0.5939 3178761 Maybridge4_002434 Fc1ccc(NC(=O)c2cccnc2Sc3cccs3)c(F)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O15 compound treatment 0.154 0.143 0.32 0.091 0.0804 0.19 0.042 0.0456965966690804 0.0896519912977426 0.3469 0.9032 3064263 Maybridge4_002435 Nc1nc(Sc2ccc(Cl)cc2)c(C#N)c(c1C#N)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O16 compound treatment -0.231 -0.242 -0.55 -0.364 -0.375 -0.88 -1.166 -1.16230340333092 -2.28031893393205 -2.1405 -0.8545 3178762 Maybridge4_002436 CSc1scc(c1C#N)c2cc(Cl)cc(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O17 compound treatment -0.375 -0.386 -0.87 -0.083 -0.0936 -0.22 -0.139 -0.13530340333092 -0.26545126819447 -0.7829 -0.8362 3064280 Maybridge4_002437 O=C(C(=C1SCCCS1)C#N)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O18 compound treatment -0.035 -0.0462 -0.1 -0.091 -0.102 -0.24 0.321 0.32469659666908 0.637021103995683 0.1697 0.2466 3064281 Maybridge4_002438 CN(/N=C(\C#N)/C(=O)C1CC1)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O19 compound treatment -0.077 -0.0882 -0.2 0.091 0.0804 0.19 0.203 0.20669659666908 0.405517321564296 0.2286 0.4669 1358615 Maybridge4_002439 COCc1cc(OC(=O)N(C)C)nc2n(C)nc(C)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O20 compound treatment 0.4 0.389 0.88 0.692 0.681 1.6 0.738 0.74169659666908 1.45513192835067 2.2716 0.9726 1379175 Maybridge4_002440 Cn1ccc(n1)c2cccc(NC(=O)Nc3ccccc3)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O21 compound treatment 0.4 0.389 0.88 0.615 0.604 1.42 0.587 0.59069659666908 1.15888556269694 1.996 0.9818 3064282 Maybridge4_002441 CSc1c(C#N)c(nn1CNC(=O)Nc2ccccc2C(F)(F)F)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O22 compound treatment 0.0 -0.0112 -0.03 0.4 0.389 0.92 0.246 0.24969659666908 0.489878869399462 0.7972 0.7672 3064283 Maybridge4_002442 CCOC(=O)c1sc(SCc2c(Cl)cccc2Cl)c(c1N)S(=O)(=O)C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O23 mock treatment 0.067 0.0558 0.13 0.0 -0.0106 -0.02 -0.133 -0.12930340333092 -0.253679889426772 -0.0882 -0.3102 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 O24 mock treatment 0.278 0.267 0.6 0.25 0.239 0.56 0.092 0.0956965966690804 0.18774681436189 0.7808 0.9239 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P01 compound treatment 0.375 0.364 0.82 0.188 0.177 0.42 1.13 1.13369659666908 2.09386359308594 1.9233 0.8409 3064285 Maybridge4_002443 Nc1c(C#N)sc2sc(C#N)c(c3ccco3)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P02 compound treatment 0.176 0.165 0.37 0.211 0.2 0.47 -0.053 -0.0493034033309196 -0.0967281725241367 0.4309 0.7086 3064286 Maybridge4_002444 CC(C)(C)c1ncc(c(N)n1)S(=O)(=O)c2ccc(cn2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P03 compound treatment 0.071 0.0598 0.13 0.2 0.189 0.45 -0.027 -0.0233034033309196 -0.0457188645307803 0.3087 0.66 3178763 Maybridge4_002445 CCOC(=O)c1sc(SC)c2C(=O)CC(Cc12)c3ccc(OC)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P04 compound treatment -0.214 -0.225 -0.51 -0.333 -0.344 -0.81 0.472 0.47569659666908 0.933267469649406 -0.2209 -0.1655 3178764 Maybridge4_002446 CCOC(=O)c1sc(Sc2ccc(cn2)C(F)(F)F)c3C(=O)CC(C)(C)Cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P05 compound treatment 0.0 -0.0112 -0.03 -0.571 -0.582 -1.37 0.328 0.33169659666908 0.650754379224663 -0.4287 -0.2829 1299033 Maybridge4_002447 CS(=O)(=O)c1sc(C(=O)O)c2CCC=Cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P06 compound treatment 0.0 -0.0112 -0.03 0.214 0.203 0.48 -0.131 -0.12730340333092 -0.249756096504206 0.1175 0.2175 1436320 Maybridge4_002448 Cc1cc(C)n(n1)c2ncc(c(N)n2)S(=O)(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P07 compound treatment -0.211 -0.222 -0.5 -1.571 -1.58 -3.72 -0.701 -0.69730340333092 -1.36803707943548 -3.2271 -0.8076 3178765 Maybridge4_002449 CSc1scc2CCc3cn(nc3-c12)C(=O)c4cccc(c4)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P08 compound treatment 0.545 0.534 1.2 0.6 0.589 1.39 0.203 0.20669659666908 0.405517321564296 1.7294 0.9198 3178766 Maybridge4_002450 CS(=O)(=NC(=O)NC(=O)c1ccc(Cl)cc1)c2ccc(cn2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P09 compound treatment 0.5 0.489 1.1 0.688 0.677 1.59 0.504 0.50769659666908 0.996048156410461 2.1313 0.9783 3064288 Maybridge4_002451 O=S(=O)(N1CCCCC1)c2ccc(s2)c3ccccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P10 compound treatment 0.2 0.189 0.43 0.385 0.374 0.88 0.437 0.44069659666908 0.864601093504504 1.2534 0.9601 3064289 Maybridge4_002452 COC(=O)c1cnc(S)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P11 compound treatment -1.037 -1.05 -2.36 -1.0 -1.01 -2.38 -1.254 -1.25030340333092 -2.45296582252495 -4.1529 -0.9999 3178767 Maybridge4_002453 FC(F)(F)c1cc(NC(=S)NC(=O)Oc2ccccc2)cc(c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P12 compound treatment -0.647 -0.658 -1.48 -0.714 -0.725 -1.7 -1.099 -1.09530340333092 -2.14887187102609 -3.0813 -0.9881 3064290 Maybridge4_002454 Cc1ccc(SCC(=O)c2ccc(CC(=O)O)s2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P13 compound treatment 0.222 0.211 0.48 0.0 -0.0106 -0.02 0.898 0.90169659666908 1.76903536215594 1.2813 0.6995 3178768 Maybridge4_002455 CS(=O)(=NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P14 compound treatment -0.8 -0.811 -1.83 -1.125 -1.14 -2.67 -1.538 -1.53430340333092 -3.0101444175293 -4.3359 -0.9809 3064291 Maybridge4_002456 CN(C)/C=C/C(=O)c1ccc2OCCc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P15 compound treatment -0.714 -0.725 -1.63 -0.286 -0.297 -0.7 0.842 0.84569659666908 1.65916916032409 -0.3886 -0.1598 3178769 Maybridge4_002457 Cc1cc2ncc(c(C)n2n1)c3ccnc(SCc4c(Cl)cccc4Cl)n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P16 compound treatment 0.0 -0.0112 -0.03 0.306 0.295 0.69 0.544 0.54769659666908 1.07452401486178 1.0071 0.7868 3064292 Maybridge4_002458 CS(=O)(=O)CCSc1ncccc1C(=O)NCc2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P17 compound treatment 0.267 0.256 0.58 -0.053 -0.0636 -0.15 -0.933 -0.92930340333092 -1.82319705845312 -0.8061 -0.4202 1476633 Maybridge4_002459 CCOC(=O)c1sc(N2CCCCC2)c3C(=O)CC(C)(C)Cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P18 compound treatment 0.267 0.256 0.58 0.133 0.122 0.29 0.0 0.00369659666908038 0.0072523399238591 0.5034 0.7809 3064293 Maybridge4_002460 OC(=O)C1Cc2ccccc2C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P19 compound treatment -0.187 -0.198 -0.45 0.222 0.211 0.5 0.335 0.33869659666908 0.664487654453644 0.4129 0.4381 3178770 Maybridge4_002461 FC(F)(F)c1ccc(nc1)S(=O)(=O)/C(=C/Nc2cnccn2)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P20 compound treatment 0.533 0.522 1.18 0.267 0.256 0.6 0.613 0.61669659666908 1.2098948706903 1.7259 0.9631 1356891 Maybridge4_002462 CCOC(=O)CC1Sc2ccccc2N=C1SCC(=O)Nc3ccc(Cl)cc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P21 compound treatment -0.154 -0.165 -0.37 -0.2 -0.211 -0.5 -0.31 -0.30630340333092 -0.600935563073852 -0.8479 -0.9823 3064294 Maybridge4_002463 Clc1ccc(Sc2ccc(s2)c3ccccn3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P22 compound treatment 0.333 0.322 0.73 0.357 0.346 0.81 0.341 0.34469659666908 0.676259033221342 1.2798 0.997 1623679 Maybridge4_002464 Cc1ccc(NC(=O)c2ccc3OCCc3c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P23 mock treatment -0.121 -0.132 -0.3 -0.214 -0.225 -0.53 0.061 0.0646965966690804 0.126928024062118 -0.4038 -0.6516 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2055 P24 mock treatment -0.125 -0.136 -0.31 0.214 0.203 0.48 0.163 0.16669659666908 0.327041463112978 0.2879 0.4389 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A01 compound treatment -1.4 -1.41 -3.18 -1.727 -1.74 -4.09 -2.054 -2.05030340333092 -4.0224829915513 -6.5188 -0.994 3179279 Maybridge4_002817 CCOC(=S)Nc1ccc(I)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A02 compound treatment -0.25 -0.261 -0.59 -0.5 -0.511 -1.2 -0.428 -0.42430340333092 -0.832439345505239 -1.514 -0.9609 3179280 Maybridge4_002818 Cn1c(/C=C/C=C/N2CCCC2)nc3ccccc3c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A03 compound treatment 0.182 0.171 0.39 0.1 0.0894 0.21 0.12 0.12369659666908 0.242679915277812 0.4839 0.965 3063974 Maybridge4_002819 CCCn1c(n[nH]c1=O)c2ccc(F)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A04 compound treatment -0.167 -0.178 -0.4 -0.3 -0.311 -0.73 -0.586 -0.58230340333092 -1.14241898638794 -1.3133 -0.9286 3179380 Maybridge4_002820 CCOC(=O)c1cnc(S/C=C/C(=O)c2ccc(Cl)cc2)nc1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A05 compound treatment 0.273 0.262 0.59 0.069 0.0584 0.14 0.111 0.11469659666908 0.225022847126265 0.55 0.8509 1487054 Maybridge4_002821 Cc1ccccc1S(=O)c2ccccc2C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A06 compound treatment -0.143 -0.154 -0.35 -0.4 -0.411 -0.97 -0.241 -0.23730340333092 -0.465564707245329 -1.0271 -0.9112 3064003 Maybridge4_002822 N(/C=N/c1ccc2ccccc2c1)c3ccc4ccccc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A07 compound treatment 0.25 0.239 0.54 0.182 0.171 0.4 0.874 0.87769659666908 1.72194984708515 1.5378 0.8318 1198685 Maybridge4_002823 CC(C)CC(NC(=O)Nc1cccc2ccccc12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A08 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 -0.045 -0.0413034033309196 -0.0810330008338732 0.0323 0.1768 3064005 Maybridge4_002824 FC(F)(F)c1ncncc1c2nnnn2c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A09 compound treatment -0.071 -0.0822 -0.19 0.7 0.689 1.62 0.695 0.69869659666908 1.3707703805155 1.6209 0.7604 3064006 Maybridge4_002825 CN(C)/C=C(\C(=S)c1ccccc1)/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A10 compound treatment -0.083 -0.0942 -0.21 -0.111 -0.122 -0.29 -0.102 -0.0983034033309196 -0.192861099127001 -0.399 -0.9852 3064007 Maybridge4_002826 Clc1ccc(O/C=C/C(=O)c2ccc(Br)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A11 compound treatment 0.273 0.262 0.59 0.2 0.189 0.45 0.203 0.20669659666908 0.405517321564296 0.8321 0.9866 1652788 Maybridge4_002827 CN1C(=O)C(Cc2ccccc2)(Cc3ccccc3)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A12 compound treatment 2.077 2.07 3.09 1.667 1.66 2.96 1.775 1.77869659666908 2.55208084969966 4.9642 0.9969 3064008 Maybridge4_002828 O=c1[nH]c2ccccc2c(=O)n1CCNCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A13 compound treatment 0.2 0.189 0.43 0.154 0.143 0.34 0.467 0.47069659666908 0.923457987342992 0.9737 0.9089 3064009 Maybridge4_002829 C/C(=N\O)/C(=O)Nc1cccc(c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A14 compound treatment -0.25 -0.261 -0.59 -0.6 -0.611 -1.44 -0.523 -0.51930340333092 -1.01881950932712 -1.7574 -0.9465 3179381 Maybridge4_002830 Clc1ccc(/C=C(\C#N)/c2c[nH]c3ccccc23)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A15 compound treatment 0.545 0.534 1.2 0.5 0.489 1.15 0.865 0.86869659666908 1.7042927789336 2.3434 0.9834 3179382 Maybridge4_002831 O=C(/C=C\1/Nc2[nH]c(=S)[nH]c(=O)c2NC1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A16 compound treatment 0.818 0.807 1.82 0.5 0.489 1.15 0.856 0.85969659666908 1.68663571078206 2.6885 0.9832 3064010 Maybridge4_002832 FC(F)(F)c1ccc(/C=C(\C#N)/c2cn(C(=O)C3CCC3)c4ccccc24)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A17 compound treatment 0.273 0.262 0.59 -0.091 -0.102 -0.24 -0.001 0.00269659666908038 0.00529044346257616 0.2058 0.3232 1477955 Maybridge4_002833 Cc1c(O)c(C(=O)c2nn[nH]n2)c(=O)n(c3ccccc3)c1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A18 compound treatment 0.462 0.451 1.02 0.3 0.289 0.68 0.529 0.53269659666908 1.04509556794253 1.5832 0.984 1152993 Maybridge4_002834 COc1ccc(CC(=O)NN2C(=O)CSCC2=O)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A19 compound treatment -1.357 -1.37 -3.08 -1.333 -1.34 -3.16 -0.903 -0.89930340333092 -1.76434016461464 -4.624 -0.9724 3179383 Maybridge4_002835 O=C(C/C(=C\1/CCc2ccccc2C1=O)/c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A20 compound treatment -0.333 -0.344 -0.78 -0.4 -0.411 -0.97 -0.636 -0.63230340333092 -1.24051380945209 -1.7218 -0.9821 3179384 Maybridge4_002836 CC1CC(CC(C)(C)C1)NC(=S)NCc2csc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A21 compound treatment 0.917 0.906 2.04 0.6 0.589 1.39 0.911 0.91469659666908 1.79454001615262 3.0154 0.9882 1438428 Maybridge4_002837 CC12CCC3C(CC=C4CC(O)CCC34CO)C2CCC1OC(=O)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A22 compound treatment 0.6 0.589 1.33 0.0 -0.0106 -0.02 0.434 0.43769659666908 0.858715404120655 1.2477 0.7892 3179385 Maybridge4_002838 CC(=O)Nc1ccc(cc1)C2=N/C(=C/c3cn(C(=O)C)c4ccccc34)/C(=O)O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A23 mock treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.096 -0.0923034033309196 -0.181089720359303 -0.2693 -0.8469 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 A24 mock treatment 0.077 0.0658 0.15 0.083 0.0724 0.17 0.097 0.10069659666908 0.197556296668304 0.2981 0.9932 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B01 compound treatment 1.0 0.989 2.23 0.5 0.489 1.15 1.093 1.09669659666908 2.05982054440022 3.1408 0.9676 1595249 Maybridge4_002839 COc1ccc(cc1)C2C(C(=O)O)c3ccccc3C(=O)N2Cc4ccc(Cl)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B02 compound treatment 0.6 0.589 1.33 0.0 -0.0106 -0.02 -0.373 -0.36930340333092 -0.724535040134677 0.3336 0.2206 3064011 Maybridge4_002840 FC(F)(F)c1nnc(Nc2cccnc2)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B03 compound treatment 0.25 0.239 0.54 0.1 0.0894 0.21 2.118 2.12169659666908 2.72474764763896 2.0054 0.72 1011958 Maybridge4_002841 CC(=O)Nc1ccc(Cc2ccc(NC(=O)C)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B04 compound treatment 0.077 0.0658 0.15 0.1 0.0894 0.21 -0.076 -0.0723034033309196 -0.141851791133644 0.1252 0.426 3179386 Maybridge4_002842 O=C1N(C2CCCCC2)/C(=N/C3CCCCC3)/SC41CC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B05 compound treatment 0.071 0.0598 0.13 0.1 0.0894 0.21 0.064 0.0676965966690804 0.132813713445967 0.276 0.9753 3064012 Maybridge4_002843 CS/C(=N\C#N)/N=c\1/nc(SC)n(C)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B06 compound treatment 0.412 0.401 0.9 0.5 0.489 1.15 0.237 0.24069659666908 0.472221801247916 1.459 0.9487 3179387 Maybridge4_002844 Cc1cc(S)nc(n1)c2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B07 compound treatment -0.6 -0.611 -1.38 -0.889 -0.9 -2.12 -1.085 -1.08130340333092 -2.12140532056813 -3.242 -0.983 3064013 Maybridge4_002845 Cc1csc(Nc2c(C)cccc2C)[n+]1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B08 compound treatment 0.333 0.322 0.73 0.4 0.389 0.92 0.339 0.34269659666908 0.672335240298776 1.3359 0.9909 3179388 Maybridge4_002846 Cc1nc(nc(NCCNc2cc(ccn2)C(F)(F)F)c1Cl)c3ccncc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B09 compound treatment 0.429 0.418 0.94 0.0 -0.0106 -0.02 -0.348 -0.34430340333092 -0.675487628602604 0.1394 0.1202 3064014 Maybridge4_002847 Clc1ccc(/C=C(\C#N)/c2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B10 compound treatment 0.1 0.0888 0.2 0.0 -0.0106 -0.02 -0.003 6.9659666908038E-4 0.00136665054001028 0.102 0.5056 1673007 Maybridge4_002848 COc1ccc(CCNC(=O)C(Sc2ccc(Cl)cc2)c3ccccc3)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B11 compound treatment 0.364 0.353 0.8 0.333 0.322 0.76 0.354 0.35769659666908 0.70176368721802 1.3022 0.9987 1278976 Maybridge4_002849 CSc1nc2ccccc2c(=O)n1CCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B12 compound treatment -0.882 -0.893 -2.01 -0.765 -0.776 -1.82 -1.645 -1.64130340333092 -3.22006733888658 -4.0749 -0.9672 3179389 Maybridge4_002850 CCOC(=O)/C(=N\O)/C1=CSC2=NNC(C)(C)N12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B13 compound treatment 0.385 0.374 0.84 -0.071 -0.0816 -0.19 0.588 0.59169659666908 1.16084745915823 1.0459 0.7227 1697626 Maybridge4_002851 Oc1ccccc1C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B14 compound treatment 0.4 0.389 0.88 0.4 0.389 0.92 0.291 0.29469659666908 0.578164210157194 1.3687 0.9823 1029066 Maybridge4_002852 OC(Cc1cccnc1)(c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B15 compound treatment 0.667 0.656 1.48 0.7 0.689 1.62 2.0 2.00369659666908 2.66935935630901 3.331 0.9639 3179390 Maybridge4_002853 Cn/1c(cs\c1=N/C(=S)NCCc2ccccc2)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B16 compound treatment -0.333 -0.344 -0.78 -0.3 -0.311 -0.73 -0.589 -0.58530340333092 -1.14830467577179 -1.5327 -0.9784 1414388 Maybridge4_002854 Cc1ccc2onc(OC(=O)NC(C)(C)C)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B17 compound treatment -0.083 -0.0942 -0.21 -0.3 -0.311 -0.73 0.013 0.0166965966690804 0.0327569939205373 -0.5255 -0.69 3064015 Maybridge4_002855 CS/C(=N\c1ccc(Cl)cc1)/N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B18 compound treatment 0.714 0.703 1.58 0.75 0.739 1.74 0.698 0.70169659666908 1.37665606989935 2.7137 0.9955 1450668 Maybridge4_002856 CNC(=O)Nc1cccc(c1)c2cc(no2)c3c(Cl)cccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B19 compound treatment 0.4 0.389 0.88 0.15 0.139 0.33 0.501 0.50469659666908 0.990162467026612 1.267 0.93 1567287 Maybridge4_002857 COc1cc(CSc2nnnn2c3ccc(C)cc3C)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B20 compound treatment 0.417 0.406 0.91 0.5 0.489 1.15 0.422 0.42569659666908 0.835172646585259 1.675 0.9905 1505699 Maybridge4_002858 COC(=O)c1c(NC(=O)N(C)C)onc1c2c(Cl)cccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B21 compound treatment -0.308 -0.319 -0.72 0.083 0.0724 0.17 -0.005 -0.00130340333091962 -0.0025571423825556 -0.3185 -0.4308 1506761 Maybridge4_002859 NCCSC(=S)NC1CCCCCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B22 compound treatment -0.3 -0.311 -0.7 -0.286 -0.297 -0.7 -0.783 -0.77930340333092 -1.52891258926068 -1.6905 -0.9283 3064016 Maybridge4_002860 CN(C)/C=N/C1NC(=O)N(C)C(=N1)C2CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B23 mock treatment 0.091 0.0798 0.18 -0.111 -0.122 -0.29 -0.052 -0.0483034033309196 -0.0947662760628537 -0.116 -0.3304 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 B24 mock treatment 0.444 0.433 0.98 0.316 0.305 0.72 0.527 0.53069659666908 1.04117177501997 1.5792 0.9885 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C01 compound treatment 0.308 0.297 0.67 0.455 0.444 1.05 0.542 0.54569659666908 1.07060022193921 1.608 0.981 1030385 Maybridge4_002861 S=C(NC1CCCCC1)C(=S)NC2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C02 compound treatment 0.267 0.256 0.58 0.364 0.353 0.83 -0.68 -0.67630340333092 -1.32683725374854 0.0469 0.0281 3064017 Maybridge4_002862 Clc1ccc(cc1)C(=O)c2[n+]([N-]C#N)ccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C03 compound treatment 0.154 0.143 0.32 0.273 0.262 0.62 0.689 0.69269659666908 1.3589990017478 1.3269 0.869 3179391 Maybridge4_002863 CCCn1c(n[nH]c1=O)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C04 compound treatment -0.846 -0.857 -1.93 -0.75 -0.761 -1.79 -1.198 -1.19430340333092 -2.3430996206931 -3.5013 -0.9933 3064018 Maybridge4_002864 O=C(/C=C/Sc1ccccn1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C05 compound treatment -0.25 -0.261 -0.59 -0.091 -0.102 -0.24 -0.327 -0.32330340333092 -0.634287802915662 -0.8441 -0.9402 3179392 Maybridge4_002865 CCNS(=O)(=O)c1ccc(Cl)cc1I 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C06 compound treatment -0.024 -0.0352 -0.08 0.188 0.177 0.42 0.622 0.62569659666908 1.22755193884185 0.9039 0.6959 3064054 Maybridge4_002866 CC1C(O/C(=N\S(=O)(=O)c2ccc(Cl)cc2)/N1C)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C07 compound treatment 0.308 0.297 0.67 0.417 0.406 0.96 0.342 0.34569659666908 0.678220929682624 1.3299 0.9853 1049317 Maybridge4_002867 OC(=O)CCNC(=O)Nc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C08 compound treatment -0.429 -0.44 -0.99 -0.154 -0.165 -0.39 -0.201 -0.19730340333092 -0.387088848794012 -1.0199 -0.9 3064055 Maybridge4_002868 Oc1c([I+]c2ccccc2)c(=O)[nH]c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C09 compound treatment 0.357 0.346 0.78 0.077 0.0664 0.16 -0.259 -0.25530340333092 -0.500878843548422 0.2511 0.2672 3064056 Maybridge4_002869 N#CC(Cc1ccccc1)(Cc2ccccc2)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C10 compound treatment 0.294 0.283 0.64 0.375 0.364 0.86 0.512 0.51569659666908 1.01174332810072 1.4471 0.9835 1357025 Maybridge4_002870 CC1(C)c2cc(Cl)ccc2-n3c1cc(O)c(c4ccccc4)c3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C11 compound treatment 0.267 0.256 0.58 0.385 0.374 0.88 0.309 0.31269659666908 0.613478346460287 1.1957 0.9813 1019915 Maybridge4_002871 Cc1ccc(cc1)C(O)c2nccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C12 compound treatment -0.895 -0.906 -2.04 -1.067 -1.08 -2.53 -1.253 -1.24930340333092 -2.45100392606366 -4.0579 -0.9958 3064058 Maybridge4_002872 O/N=C/C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C13 compound treatment 0.077 0.0658 0.15 0.444 0.433 1.02 0.394 0.39769659666908 0.780239545669337 1.1248 0.8703 3064059 Maybridge4_002873 CC(C)/C(=N/O)/c1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C14 compound treatment 0.0 -0.0112 -0.03 -0.167 -0.178 -0.42 -0.271 -0.26730340333092 -0.524421601083817 -0.5585 -0.8324 1733383 Maybridge4_002874 CCCCC1(CO)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C15 compound treatment 0.563 0.552 1.24 0.538 0.527 1.24 1.865 1.86869659666908 2.60098320995805 2.9362 0.9355 1134906 Maybridge4_002875 NC(=O)NC1C(Oc2ccccc2C1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C16 compound treatment 0.214 0.203 0.46 0.615 0.604 1.42 0.385 0.38869659666908 0.762582477517791 1.5252 0.9095 1708436 Maybridge4_002876 CSc1[nH]nc(NS(=O)(=O)c2ccc(Cl)cc2)c1c3ccccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C17 compound treatment -0.25 -0.261 -0.59 0.0 -0.0106 -0.02 0.213 0.21669659666908 0.425136286177125 -0.1088 -0.1497 1325632 Maybridge4_002877 CCCCc1c(O)c2cccc3c4ccccc4n(c1=O)c32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C18 compound treatment 54.0 54.0 5.17 87.278 87.3 5.55 51.724 51.7276965966691 4.49326968920588 8.7855 0.9963 3179393 Maybridge4_002878 O=C1NCCN1CC/N=C/c2ccc(C#N)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C19 compound treatment -0.385 -0.396 -0.89 -0.917 -0.928 -2.18 -0.676 -0.67230340333092 -1.31898966790341 -2.5369 -0.939 3064061 Maybridge4_002879 c1c2ccccc2c3ccc(oc13)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C20 compound treatment 0.4 0.389 0.88 0.929 0.918 2.16 -0.199 -0.19530340333092 -0.383165055871446 1.5322 0.6485 1357662 Maybridge4_002880 CC(C)c1ccc(NN2C(=O)CC(C2=O)c3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C21 compound treatment 0.357 0.346 0.78 0.538 0.527 1.24 0.597 0.60069659666908 1.17850452730977 1.8468 0.9821 1704922 Maybridge4_002881 COc1cc(C)c2C3CCC4(C)C(O)CCC4C3CCc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C22 compound treatment 0.063 0.0518 0.12 0.571 0.56 1.32 0.05 0.0536965966690804 0.105347162988006 0.8894 0.6699 1187010 Maybridge4_002882 Fc1ccc(C(=O)OCCn2ncc3ccccc3c2=O)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C23 mock treatment -0.133 -0.144 -0.32 -0.231 -0.242 -0.57 -0.063 -0.0593034033309196 -0.116347137136966 -0.5829 -0.8767 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 C24 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.164 0.16769659666908 0.329003359574261 0.161 0.4867 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D01 compound treatment -1.043 -1.05 -2.38 0.643 0.632 1.49 -0.917 -0.91330340333092 -1.7918067150726 -1.5474 -0.4651 1248994 Maybridge4_002883 CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)CSCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D02 compound treatment 0.4 0.389 0.88 0.529 0.518 1.22 0.34 0.34369659666908 0.674297136760059 1.5994 0.9716 3064062 Maybridge4_002884 Cc1ccc(/N=C/2\SC3(CC3)C(=O)N2c4ccc(C)cc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D03 compound treatment -1.5 -1.51 -3.41 -1.267 -1.28 -3.01 -1.575 -1.57130340333092 -3.08273458659677 -5.4816 -0.9985 3179394 Maybridge4_002885 Clc1cccc(c1)/C(=C/C=C/c2ccccc2)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D04 compound treatment -0.071 -0.0822 -0.19 0.05 0.0394 0.09 1.222 1.22569659666908 2.173987073633 1.2018 0.5503 3064063 Maybridge4_002886 Clc1cccc(/N=C/2\SC3(CC3)C(=O)N2c4cccc(Cl)c4)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D05 compound treatment -0.05 -0.0612 -0.14 -0.235 -0.246 -0.58 -0.259 -0.25530340333092 -0.500878843548422 -0.7023 -0.904 3179395 Maybridge4_002887 CCc1nn(C)c2c(=O)c(=O)c2n(C)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D06 compound treatment -0.6 -0.611 -1.38 -0.353 -0.364 -0.86 -0.456 -0.45230340333092 -0.887372446421161 -1.8015 -0.9746 3064064 Maybridge4_002888 CC1=NNC(=O)C1Oc2ccc(Cl)cc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D07 compound treatment 0.143 0.132 0.3 -0.111 -0.122 -0.29 -0.116 -0.11230340333092 -0.220327649584962 -0.1208 -0.2583 3179396 Maybridge4_002889 CSC(=N)Nc1c(Cl)cccc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D08 compound treatment 0.214 0.203 0.46 0.133 0.122 0.29 0.82 0.82369659666908 1.61600743817587 1.3632 0.8 3179397 Maybridge4_002890 Cc1nc(nc(NCCNc2ccc(cn2)C(F)(F)F)c1Cl)c3ccncc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D09 compound treatment 0.077 0.0658 0.15 -0.071 -0.0816 -0.19 -0.351 -0.34730340333092 -0.681373317986453 -0.4185 -0.5787 3064065 Maybridge4_002891 Cc1cc(O)nc(SCC(=O)c2ccc(F)cc2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D10 compound treatment -0.071 -0.0822 -0.19 -0.077 -0.0876 -0.21 -0.055 -0.0513034033309196 -0.100651965446703 -0.284 -0.9635 1513804 Maybridge4_002892 CCOC(=O)c1c(C)c(ccc1N(C)C)C2NC(=O)NC=C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D11 compound treatment -0.667 -0.678 -1.53 -0.643 -0.654 -1.54 -0.973 -0.96930340333092 -1.90167291690444 -2.8682 -0.9945 3064066 Maybridge4_002893 O=C(CSc1nc2ccccc2c(=O)n1Cc3ccco3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D12 compound treatment -0.4 -0.411 -0.93 -0.286 -0.297 -0.7 -0.553 -0.54930340333092 -1.07767640316561 -1.5601 -0.9853 3179501 Maybridge4_002894 CC(C)(C)c1ccc(cc1)/C(=N/O)/N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D13 compound treatment 0.435 0.424 0.96 0.5 0.489 1.15 0.163 0.16669659666908 0.327041463112978 1.4051 0.9175 1669360 Maybridge4_002895 Clc1ccc(cc1)C(=O)Nc2cc(Cl)ccc2C(=O)OCC(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D14 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 0.097 0.10069659666908 0.197556296668304 -0.1865 -0.3493 3064067 Maybridge4_002896 CC(C)Nc1nc(cc(c1C#N)C(F)(F)F)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D15 compound treatment 0.8 0.789 1.78 0.938 0.927 2.18 1.06 1.06369659666908 2.02851018571269 3.4573 0.9965 3064068 Maybridge4_002897 S=C(NC1CCCCC1)N2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D16 compound treatment 0.133 0.122 0.27 0.25 0.239 0.56 0.512 0.51569659666908 1.01174332810072 1.0679 0.8973 1715674 Maybridge4_002898 CN(C)c1nc(cc2C(=O)NC(=O)c21)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D17 compound treatment 0.0 -0.0112 -0.03 -0.05 -0.0606 -0.14 -0.266 -0.26230340333092 -0.514612118777403 -0.3939 -0.7369 3064069 Maybridge4_002899 CN(C)/C(=N/c1cc(C)c(C)cc1C)/NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D18 compound treatment -0.647 -0.658 -1.48 -0.474 -0.485 -1.14 -0.911 -0.90730340333092 -1.7800353363049 -2.5424 -0.9845 3179502 Maybridge4_002900 COc1ccc(/N=c/2\scc(C)n2C(=O)c3ccccc3Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D19 compound treatment -0.5 -0.511 -1.15 0.308 0.297 0.7 0.063 0.0666965966690804 0.130851816984684 -0.1857 -0.1371 1153907 Maybridge4_002901 COc1ccc(OCC(O)CNC(C)(C)C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D20 compound treatment -0.385 -0.396 -0.89 -0.231 -0.242 -0.57 0.143 0.14669659666908 0.287803533887319 -0.6775 -0.6177 3064070 Maybridge4_002902 Clc1cccc(Cl)c1c2cc(on2)c3ccccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D21 compound treatment 0.071 0.0598 0.13 -0.231 -0.242 -0.57 -0.633 -0.62930340333092 -1.23462812006824 -0.9631 -0.7051 1636805 Maybridge4_002903 Brc1ccc(OCC2CN(C(=O)O2)c3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D22 compound treatment -0.077 -0.0882 -0.2 -0.077 -0.0876 -0.21 -0.099 -0.0953034033309196 -0.186975409743152 -0.3417 -0.9992 3064071 Maybridge4_002904 CC(C)c1nc(/N=C/N(C)C)nc(=O)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D23 mock treatment 0.059 0.0478 0.11 0.429 0.418 0.98 0.114 0.11769659666908 0.230908536510114 0.7639 0.7513 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 D24 mock treatment 0.286 0.275 0.62 0.0 -0.0106 -0.02 0.112 0.11569659666908 0.226984743587548 0.4743 0.7184 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E01 compound treatment 0.214 0.203 0.46 0.154 0.143 0.34 0.357 0.36069659666908 0.707649376601868 0.8673 0.9557 3179503 Maybridge4_002905 O=C(CSc1ccccn1)Nc2ccccc2C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E02 compound treatment -0.231 -0.242 -0.55 -0.182 -0.193 -0.45 -0.128 -0.12430340333092 -0.243870407120357 -0.7175 -0.9565 3179504 Maybridge4_002906 N#CC1(N=C2C=CC=CN2N=C1c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E03 compound treatment -0.636 -0.647 -1.46 -0.556 -0.567 -1.33 -0.657 -0.65330340333092 -1.28171363513903 -2.3517 -0.9985 3064072 Maybridge4_002907 O=C1OC2(CCCCC2)OC(=O)C1=Cc3ccoc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E04 compound treatment -0.182 -0.193 -0.44 -0.2 -0.211 -0.5 -0.269 -0.26530340333092 -0.520497808161252 -0.8379 -0.9973 3179505 Maybridge4_002908 FC(F)(F)c1cc(nc(S/C=C/C(=O)c2ccccc2)c1C#N)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E05 compound treatment 0.182 0.171 0.39 -0.1 -0.111 -0.26 0.106 0.10969659666908 0.215213364819851 0.1964 0.3835 3064073 Maybridge4_002909 CNS(=O)(=O)c1ccc(Br)cc1I 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E06 compound treatment 0.333 0.322 0.73 0.364 0.353 0.83 0.124 0.12769659666908 0.250527501122944 1.0435 0.9222 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E07 compound treatment 0.154 0.143 0.32 0.182 0.171 0.4 0.189 0.19269659666908 0.378050771106335 0.637 0.9958 1547193 Maybridge4_002911 CCNS(=O)(=O)c1cccc2c(N)cccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E08 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.179 0.18269659666908 0.358431806493505 0.3138 0.7538 1448662 Maybridge4_002912 CCc1c(O)c(Cc2ccccc2)c(=O)n(c3nccs3)c1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E09 compound treatment -0.25 -0.261 -0.59 -0.1 -0.111 -0.26 0.01 0.0136965966690804 0.0268713045366885 -0.4746 -0.7367 3179507 Maybridge4_002913 CCOC(=O)C(C#N)C1(C(=NN(C1=O)c2ccccc2)C)c3c(C)nn(c3O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E10 compound treatment -0.091 -0.102 -0.23 0.1 0.0894 0.21 0.006 0.00969659666908038 0.0190237186915567 -5.0E-4 -0.0017 3064074 Maybridge4_002914 Fc1ccc(cc1)C(=O)/C=C/S(=O)(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E11 compound treatment 0.182 0.171 0.39 0.2 0.189 0.45 0.152 0.15569659666908 0.305460602038866 0.6559 0.9887 1495930 Maybridge4_002915 CC(C)C(OC(=O)c1ccccc1)c2nccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E12 compound treatment 0.615 0.604 1.36 0.5 0.489 1.15 0.648 0.65169659666908 1.2785612468352 2.1887 0.9977 1260619 Maybridge4_002916 COC(=O)c1sc2c(C)cc(Cl)c(C)c2c1C(=O)Oc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E13 compound treatment 0.25 0.239 0.54 0.091 0.0804 0.19 0.224 0.22769659666908 0.446717147251237 0.6779 0.9355 1268159 Maybridge4_002917 CCn1c(=O)cc(O)c2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E14 compound treatment 0.667 0.656 1.48 0.846 0.835 1.97 0.493 0.49669659666908 0.974467295336348 2.5508 0.9643 1134720 Maybridge4_002918 CCCCC1(COC(=O)c2ccc(OC)cc2)C(=O)N(N(C1=O)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E15 compound treatment 0.458 0.447 1.01 0.4 0.389 0.92 0.203 0.20669659666908 0.405517321564296 1.3445 0.9465 3063981 Maybridge4_002919 Clc1cc(Cl)c2c(=O)cc(oc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E16 compound treatment -0.429 -0.44 -0.99 -0.167 -0.178 -0.42 -0.836 -0.83230340333092 -1.63289310170868 -1.7568 -0.8982 3063982 Maybridge4_002920 O=C(CSc1nc(SCC(=O)c2ccccc2)c3ccccc3n1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E17 compound treatment 0.083 0.0718 0.16 -0.031 -0.0416 -0.1 1.171 1.17469659666908 2.13034014522861 1.2669 0.5924 1617223 Maybridge4_002921 Oc1c(Cc2ccccc2)c(=O)n3c4ccccc4c5cccc1c53 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E18 compound treatment -0.588 -0.599 -1.35 -1.3 -1.31 -3.08 -0.479 -0.47530340333092 -0.932496065030669 -3.0982 -0.887 3063983 Maybridge4_002922 Clc1ccc(CCN2C(=O)CSC2=S)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E19 compound treatment 0.313 0.302 0.68 0.077 0.0664 0.16 0.221 0.22469659666908 0.440831457867389 0.7375 0.8933 3179508 Maybridge4_002923 CCc1c(C)oc2cc3ccccc3c2c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E20 compound treatment 0.25 0.239 0.54 0.417 0.406 0.96 0.237 0.24069659666908 0.472221801247916 1.1354 0.9505 1212790 Maybridge4_002924 O=C(CSc1nc2ccccc2c(=O)[nH]1)c3ccc(cc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E21 compound treatment 1.0 0.989 2.23 0.636 0.625 1.47 0.818 0.82169659666908 1.6120836452533 3.067 0.9832 3179509 Maybridge4_002925 CC(OC(=O)C)C1CCC2C3CC[C@H]4CC(=O)CCC4(C)C3CCC12C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E22 compound treatment -0.2 -0.211 -0.48 -0.167 -0.178 -0.42 0.146 0.14969659666908 0.293689223271168 -0.3464 -0.4963 1296117 Maybridge4_002926 O=C(OCCn1ncc2ccccc2c1=O)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E23 mock treatment -0.187 -0.198 -0.45 0.0 -0.0106 -0.02 -0.046 -0.0423034033309196 -0.0829948972951561 -0.3202 -0.7037 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 E24 mock treatment -0.231 -0.242 -0.55 0.0 -0.0106 -0.02 0.125 0.12869659666908 0.252489397584227 -0.1838 -0.3053 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F01 compound treatment 0.714 0.703 1.58 -0.625 -0.636 -1.5 1.014 1.01769659666908 1.98329134758672 1.1964 0.4061 1646144 Maybridge4_002927 CCCCC1(CN2CCN(Cc3ccccc3)CC2)C(=O)N(N(C1=O)c4ccccc4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F02 compound treatment -0.067 -0.0782 -0.18 0.444 0.433 1.02 0.104 0.10769659666908 0.211289571897285 0.6089 0.5766 1353488 Maybridge4_002928 OC(COc1ccc(F)cc1)CS(=O)(=O)Cc2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F03 compound treatment -0.077 -0.0882 -0.2 -0.4 -0.411 -0.97 -0.752 -0.74830340333092 -1.46809379896091 -1.52 -0.8595 3064021 Maybridge4_002929 CCc1ccc(cc1)/C(=C/C=C/c2ccccc2)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F04 compound treatment -0.3 -0.311 -0.7 -0.111 -0.122 -0.29 -0.483 -0.47930340333092 -0.940343650875801 -1.113 -0.9217 1107774 Maybridge4_002930 Fc1ccc(NC(=S)C#N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F05 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 0.209 0.21269659666908 0.417288700331993 0.104 0.2218 1733993 Maybridge4_002931 CCc1cccc(CC)c1NC(=S)Nc2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F06 compound treatment 0.188 0.177 0.4 0.182 0.171 0.4 0.293 0.29669659666908 0.58208800307976 0.799 0.9833 3179510 Maybridge4_002932 FC(F)(F)c1ccc(cc1)C(=O)Nc2ccc(cc2)C3=NCCO3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F07 compound treatment 0.0 -0.0112 -0.03 0.05 0.0394 0.09 0.128 0.13169659666908 0.258375086968075 0.1882 0.6826 3064024 Maybridge4_002933 Cc1cccc(Cl)c1NC(=S)NC(Cc2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F08 compound treatment -0.083 -0.0942 -0.21 -0.1 -0.111 -0.26 -0.377 -0.37330340333092 -0.732382625979809 -0.6956 -0.8634 1491434 Maybridge4_002934 C1CN(CCO1)c2nc(ns2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F09 compound treatment -0.2 -0.211 -0.48 0.6 0.589 1.39 -0.111 -0.10730340333092 -0.210518167278547 0.4042 0.2729 1641045 Maybridge4_002935 CC(C)(CO)NC(=S)NCC1CCCO1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F10 compound treatment -0.533 -0.544 -1.23 0.077 0.0664 0.16 -0.218 -0.21430340333092 -0.420441088635822 -0.8607 -0.659 3179511 Maybridge4_002936 O/N=C/c1c(F)cccc1F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F11 compound treatment 0.455 0.444 1.0 0.444 0.433 1.02 0.237 0.24069659666908 0.472221801247916 1.4389 0.9564 3179512 Maybridge4_002937 Sc1nc2ccccc2c(=O)n1c3ccc(Cl)c(Cl)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F12 compound treatment -0.059 -0.0702 -0.16 -0.071 -0.0816 -0.19 0.166 0.16969659666908 0.332927152496827 -0.0099 -0.0239 3064025 Maybridge4_002938 Cc1cc(nn1c2ccccc2)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F13 compound treatment 0.286 0.275 0.62 0.5 0.489 1.15 0.475 0.47869659666908 0.939153159033255 1.5646 0.9719 3064027 Maybridge4_002939 Clc1ccc(cc1)C(=O)COC(=O)c2ccccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F14 compound treatment -0.154 -0.165 -0.37 0.273 0.262 0.62 0.258 0.26169659666908 0.513421626934857 0.4379 0.4948 3179513 Maybridge4_002940 CC(C)Sc1nc(cc(c1C#N)C(F)(F)F)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F15 compound treatment -0.182 -0.193 -0.44 -0.1 -0.111 -0.26 -0.281 -0.27730340333092 -0.544040565696647 -0.7157 -0.9622 3179514 Maybridge4_002941 CCOC(=O)c1ccc(NC(=N)SCc2ccc(Cl)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F16 compound treatment -0.182 -0.193 -0.44 -0.3 -0.311 -0.73 -0.018 -0.0143034033309196 -0.0280617963792338 -0.6894 -0.8101 3064028 Maybridge4_002942 Cc1onc(c1N)c2c(Cl)cccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F17 compound treatment 0.154 0.143 0.32 -0.118 -0.129 -0.3 0.035 0.0386965966690804 0.075918716068762 0.0551 0.1228 3064029 Maybridge4_002943 Cc1cc(C)c(NC(=N)NN)cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F18 compound treatment -0.857 -0.868 -1.96 -1.182 -1.19 -2.81 -1.558 -1.55430340333092 -3.04938234675496 -4.5102 -0.9842 3179515 Maybridge4_002944 COC(=O)c1c(noc1C(=O)NN)c2c(Cl)cccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F19 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.164 0.16769659666908 0.329003359574261 0.4327 0.7803 1249379 Maybridge4_002945 COc1c(Cl)cccc1c2cn3ccc(C)cc3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F20 compound treatment 0.133 0.122 0.27 -0.3 -0.311 -0.73 -0.662 -0.65830340333092 -1.29152311744545 -1.009 -0.6686 1721352 Maybridge4_002946 Oc1nsc(Nc2ccccc2)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F21 compound treatment 0.231 0.22 0.5 0.0 -0.0106 -0.02 0.132 0.13569659666908 0.266222672813207 0.4254 0.7556 1132779 Maybridge4_002947 COc1ccc(COCC(O)CS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F22 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.527 -0.52330340333092 -1.02666709517225 -0.6217 -0.6052 3064075 Maybridge4_002948 CC(C)(C)C(=O)OCc1nc(cs1)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F23 mock treatment 0.0 -0.0112 -0.03 -0.5 -0.511 -1.2 0.199 0.20269659666908 0.397669735719164 -0.4784 -0.378 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 F24 mock treatment -0.143 -0.154 -0.35 0.0 -0.0106 -0.02 -0.335 -0.33130340333092 -0.649982974605926 -0.5903 -0.8004 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G01 compound treatment 0.067 0.0558 0.13 0.143 0.132 0.31 -0.362 -0.35830340333092 -0.702954179060565 -0.1533 -0.1968 1511541 Maybridge4_002949 Fc1ccc(NC(=O)C(=S)NC2CCCCC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G02 compound treatment -0.385 -0.396 -0.89 -0.846 -0.857 -2.02 0.011 0.0146965966690804 0.0288332009979714 -1.6623 -0.7541 1391130 Maybridge4_002950 Clc1ccc(Nc2nnc3c4ccccc4c5ccccc5c3n2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G03 compound treatment -0.176 -0.187 -0.42 -0.077 -0.0876 -0.21 0.13 0.13369659666908 0.262298879890641 -0.2111 -0.3925 3179516 Maybridge4_002951 CC1C(=NN(C1=O)c2ccccc2)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G04 compound treatment 0.0 -0.0112 -0.03 0.25 0.239 0.56 -0.268 -0.26430340333092 -0.518535911699969 0.0113 0.0147 3179517 Maybridge4_002952 Cc1ccc2[nH]c(S/C=C/C(=O)c3ccccc3)nc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G05 compound treatment -0.133 -0.144 -0.32 0.583 0.572 1.35 0.848 0.85169659666908 1.67094053909179 1.5546 0.7162 1247714 Maybridge4_002953 CNS(=O)(=O)c1c(I)ccc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G06 compound treatment 0.316 0.305 0.69 0.556 0.545 1.28 0.735 0.73869659666908 1.44924623896682 1.9742 0.9612 3179612 Maybridge4_002954 CC(=O)N1[C@H](SC(C)(C)[C@@H]1C(=O)O)c2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G07 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 0.258 0.26169659666908 0.513421626934857 0.3599 0.6773 1286617 Maybridge4_002955 COc1cc2OC(C)(C)CC(=O)c2cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G08 compound treatment 0.4 0.389 0.88 0.267 0.256 0.6 0.311 0.31469659666908 0.617402139382853 1.2107 0.9842 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G09 compound treatment -0.786 -0.797 -1.8 0.0 -0.0106 -0.02 0.264 0.26769659666908 0.525193005702555 -0.7486 -0.3998 3064077 Maybridge4_002957 OC(=O)CCc1n[nH]c(=O)[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G10 compound treatment -0.071 -0.0822 -0.19 0.267 0.256 0.6 0.179 0.18269659666908 0.358431806493505 0.4483 0.6177 3064078 Maybridge4_002958 Cc1c(cnn1c2ccccc2)c3nnnn3c4ccc(C)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G11 compound treatment 0.0 -0.0112 -0.03 -0.154 -0.165 -0.39 0.059 0.0626965966690804 0.123004231139553 -0.1671 -0.4104 3179614 Maybridge4_002959 O=S(CC#N)c1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G12 compound treatment -0.611 -0.622 -1.4 -0.75 -0.761 -1.79 -0.347 -0.34330340333092 -0.673525732141321 -2.2316 -0.9412 3179615 Maybridge4_002960 FC(F)(F)c1cccc(OC(=O)c2cc3ccc4ccccc4c3s2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G13 compound treatment 0.462 0.451 1.02 0.733 0.722 1.7 0.399 0.40269659666908 0.790049027975752 2.024 0.9494 3064081 Maybridge4_002961 CC(C)CC(C(O)c1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G14 compound treatment 0.571 0.56 1.26 1.182 1.17 2.54 0.747 0.75069659666908 1.47278899650221 3.0425 0.9532 1388837 Maybridge4_002962 CCCCC1(COC(=O)Nc2cccc(Cl)c2)C(=O)N(N(C1=O)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G15 compound treatment 0.5 0.489 1.1 0.667 0.656 1.54 0.805 0.80869659666908 1.58657899125663 2.4437 0.9881 3064082 Maybridge4_002963 NC1=NC(C(N1)C(=O)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G16 compound treatment -0.231 -0.242 -0.55 -0.4 -0.411 -0.97 -0.341 -0.33730340333092 -0.661754353373623 -1.2549 -0.9714 3179616 Maybridge4_002964 CSc1nc2ccccc2c(=O)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G17 compound treatment 0.857 0.846 1.91 0.923 0.912 2.15 1.839 1.84269659666908 2.5871432823082 3.8337 0.992 3179617 Maybridge4_002965 O=c1ss/c(=N/Cc2ccccc2)/n1Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G18 compound treatment 0.125 0.114 0.26 -0.07 -0.0806 -0.19 -0.14 -0.13630340333092 -0.267413164655752 -0.1157 -0.278 3064083 Maybridge4_002966 S=C(NCC1CC1)NCc2csc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G19 compound treatment 0.0 -0.0112 -0.03 0.3 0.289 0.68 0.496 0.49969659666908 0.980352984720197 0.9446 0.7912 1378931 Maybridge4_002967 C(NC1CCCCC1)C(CNC2CCCCC2)OCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G20 compound treatment -0.364 -0.375 -0.85 -0.333 -0.344 -0.81 -0.655 -0.65130340333092 -1.27778984221647 -1.6926 -0.977 3064084 Maybridge4_002968 CC(C)(C)c1ccc(NC(=O)c2cnccn2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G21 compound treatment -0.4 -0.411 -0.93 0.632 0.621 1.46 0.237 0.24069659666908 0.472221801247916 0.5816 0.3241 1050158 Maybridge4_002969 COc1ccc2C3CCC4(C)C(CCC4=O)C3CCc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G22 compound treatment 0.429 0.418 0.94 -0.303 -0.314 -0.74 0.084 0.0876965966690804 0.172051642671626 0.2172 0.1797 1218870 Maybridge4_002970 O=C(Nc1cccnc1)c2cc3CCc4ccccc4-c3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G23 mock treatment 0.273 0.262 0.59 0.0 -0.0106 -0.02 -0.052 -0.0483034033309196 -0.0947662760628537 0.2716 0.4541 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 G24 mock treatment 0.133 0.122 0.27 -0.077 -0.0876 -0.21 0.079 0.0826965966690804 0.162242160365211 0.1333 0.3509 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H01 compound treatment -1.467 -1.48 -3.33 -0.375 -0.386 -0.91 -0.748 -0.74430340333092 -1.46024621311578 -3.2904 -0.8776 1264780 Maybridge4_002971 COc1ccc(NC(=O)C2CC(=C(C)CC2C(=O)O)C)c(n1)N3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H02 compound treatment 0.182 0.171 0.39 0.267 0.256 0.6 0.228 0.23169659666908 0.454564733096369 0.833 0.9826 1569864 Maybridge4_002972 COc1ccc(COCC(O)CS(=O)(=O)Cc2ccc(C)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H03 compound treatment 0.063 0.0518 0.12 0.263 0.252 0.59 0.05 0.0536965966690804 0.105347162988006 0.4711 0.7669 1169171 Maybridge4_002973 OCCNN1C(=O)c2cccc3cccc(C1=O)c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H04 compound treatment 0.1 0.0888 0.2 -0.125 -0.136 -0.32 -0.258 -0.25430340333092 -0.498916947087139 -0.3566 -0.5705 1600308 Maybridge4_002974 Cc1onc(c1C2=NCCO2)c3ccccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H05 compound treatment -0.882 -0.893 -2.01 -0.421 -0.432 -1.02 -1.695 -1.69130340333092 -3.31816216195072 -3.6643 -0.9134 3179618 Maybridge4_002975 Cc1cccc(C)c1Nc2nc3c(C)cc(C)c(C)c3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H06 compound treatment -0.125 -0.136 -0.31 0.133 0.122 0.29 -0.368 -0.36430340333092 -0.714725557828263 -0.4236 -0.5107 1417835 Maybridge4_002976 OC1CCCCC1S(=O)(=O)Cc2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H07 compound treatment -0.5 -0.511 -1.15 -0.692 -0.703 -1.65 -0.901 -0.89730340333092 -1.76041637169207 -2.6359 -0.9852 3064223 Maybridge4_002977 CCC(CO)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H08 compound treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 -0.504 -0.50030340333092 -0.981543476562742 -0.6958 -0.6946 3179619 Maybridge4_002978 Clc1ccc2oc(=S)n(Cc3ccccc3)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H09 compound treatment 0.5 0.489 1.1 0.143 0.132 0.31 0.806 0.80969659666908 1.58854088771791 1.7331 0.8851 3064225 Maybridge4_002979 CNC(=S)NCCc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H10 compound treatment -0.4 -0.411 -0.93 -0.923 -0.934 -2.2 -0.766 -0.76230340333092 -1.49556034941887 -2.6665 -0.9476 3179620 Maybridge4_002980 O=C(OCc1ccc2OCOc2c1)OCc3ccc4OCOc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H11 compound treatment 0.714 0.703 1.58 0.714 0.703 1.65 1.137 1.14069659666908 2.10018223610964 3.0826 0.9919 3179621 Maybridge4_002981 Cc1cc(C)nc(NC(=S)c2ccc(NC(=O)/C=C/C(=O)O)cc2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H12 compound treatment -0.867 -0.878 -1.98 -0.667 -0.678 -1.59 -1.457 -1.45330340333092 -2.85123080416538 -3.7093 -0.9711 3064227 Maybridge4_002982 NC(=N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H13 compound treatment -0.545 -0.556 -1.25 0.273 0.262 0.62 -0.34 -0.33630340333092 -0.65979245691234 -0.7483 -0.4842 1447884 Maybridge4_002983 COc1cccc(C(=O)OCC(=O)c2ccccc2)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H14 compound treatment 0.429 0.418 0.94 0.714 0.703 1.65 0.186 0.18969659666908 0.372165081722486 1.714 0.8835 3179622 Maybridge4_002984 CCOC(=O)c1cc(nc(S)c1C#N)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H15 compound treatment -0.25 -0.261 -0.59 -0.167 -0.178 -0.42 -0.211 -0.20730340333092 -0.406707813406841 -0.8159 -0.9847 2077819 Maybridge4_002985 C[n+]1c(NC2CCCCC2)scc1c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H16 compound treatment -0.692 -0.703 -1.58 -0.583 -0.594 -1.4 -1.032 -1.02830340333092 -2.01742480812013 -2.8861 -0.988 1009495 Maybridge4_002986 CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H17 compound treatment 0.231 0.22 0.5 0.438 0.427 1.01 0.517 0.52069659666908 1.02155281040714 1.4564 0.9603 3179623 Maybridge4_002987 CCc1ccc(NC(=N)NC(=N)N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H18 compound treatment -0.111 -0.122 -0.28 -0.211 -0.222 -0.52 -0.073 -0.0693034033309196 -0.135966101749795 -0.5384 -0.89 1395086 Maybridge4_002988 Cc1nc(nc(O)c1Cl)C2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H19 compound treatment 0.167 0.156 0.35 0.25 0.239 0.56 0.403 0.40669659666908 0.797896613820884 0.9886 0.9525 1725570 Maybridge4_002989 CC(C)(C)C(=O)Nc1ccc(cc1)c2cc3cc(Cl)ccc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H20 compound treatment -0.375 -0.386 -0.87 -0.533 -0.544 -1.28 -0.926 -0.92230340333092 -1.80946378322414 -2.2855 -0.9601 1661405 Maybridge4_002990 Cc1ccc(NC(=S)C(C#N)C(=O)N)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H21 compound treatment 0.0 -0.0112 -0.03 0.143 0.132 0.31 -0.463 -0.45930340333092 -0.901105721650142 -0.3549 -0.3721 1723738 Maybridge4_002991 Clc1ccc(N2C(CC(=O)NC2=S)c3ccccc3)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H22 compound treatment -0.467 -0.478 -1.08 -0.591 -0.602 -1.42 -0.375 -0.37130340333092 -0.728458833057243 -1.8599 -0.9676 3179624 Maybridge4_002992 OCc1noc(n1)c2ccc(Cl)c(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H23 mock treatment 0.2 0.189 0.43 0.286 0.275 0.65 -0.709 -0.70530340333092 -1.38373225112574 -0.1791 -0.1129 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 H24 mock treatment 0.063 0.0518 0.12 0.0 -0.0106 -0.02 -0.018 -0.0143034033309196 -0.0280617963792338 0.0369 0.3005 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I01 compound treatment 0.214 0.203 0.46 -0.5 -0.511 -1.2 0.627 0.63069659666908 1.23736142114826 0.2849 0.1597 1401560 Maybridge4_002993 Clc1ccc(NC(=O)Nc2ccccc2)c(SCc3ccccc3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I02 compound treatment -0.2 -0.211 -0.48 0.231 0.22 0.52 -0.308 -0.30430340333092 -0.597011770151286 -0.3201 -0.3468 1509609 Maybridge4_002994 CCSc1nnc2nc3c4ccccc4c5ccccc5c3nn12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I03 compound treatment -0.6 -0.611 -1.38 -0.083 -0.0936 -0.22 -0.368 -0.36430340333092 -0.714725557828263 -1.3351 -0.8517 3179625 Maybridge4_002995 O=C/1N(N=C(Nc2ccccc2)\C1=C\Nc3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I04 compound treatment -0.812 -0.823 -1.86 -0.429 -0.44 -1.03 -1.963 -1.95930340333092 -3.84395041357455 -3.8876 -0.8852 3064579 Maybridge4_002996 Cn1cnnc1S/C=C/C(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I05 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.149 -0.14530340333092 -0.285070232807299 -0.1935 -0.6736 1063036 Maybridge4_002997 COc1cc(c(OC)cc1C(C)(C)C)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I06 compound treatment 0.19 0.179 0.4 1.083 1.07 2.43 0.734 0.73769659666908 1.44728434250554 2.4692 0.8652 3179626 Maybridge4_002998 CSc1ccc(cc1)C2N[C@@H](C(=O)O)C(C)(C)S2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I07 compound treatment 0.267 0.256 0.58 0.636 0.625 1.47 0.647 0.65069659666908 1.27659935037392 1.9194 0.9448 1248980 Maybridge4_002999 CCNS(=O)(=O)c1ccc(cc1)c2oc3cc(ccc3c2Cl)S(=O)(=O)NCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I08 compound treatment -0.8 -0.811 -1.83 -1.286 -1.3 -3.05 -1.307 -1.30330340333092 -2.55694633497294 -4.2929 -0.9801 3064580 Maybridge4_003000 O=C/1N2CCCCSC2=N\C1=C\c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I09 compound treatment 0.353 0.342 0.77 -0.364 -0.375 -0.88 0.045 0.0486965966690804 0.0955376806815914 -0.0088 -0.0075 1326747 Maybridge4_003001 CN(C)c1ccc(cc1)C2Nc3[nH]nc(C)c3C4=C2C(=O)CCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I10 compound treatment 0.692 0.681 1.53 0.455 0.444 1.05 0.951 0.95469659666908 1.87301587460393 2.571 0.9748 3179627 Maybridge4_003002 S=c1[nH]nc(c2ccccc2)c(c1C#N)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I11 compound treatment -0.067 -0.0782 -0.18 -0.333 -0.344 -0.81 0.182 0.18569659666908 0.364317495877354 -0.358 -0.3961 3063889 Maybridge4_003003 COc1ccc2CC(=O)CCc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I12 compound treatment 0.462 0.451 1.02 0.5 0.489 1.15 0.624 0.62769659666908 1.23147573176441 1.9624 0.9969 1333404 Maybridge4_003004 CCCC1C2C(ON1c3ccc(Cl)c(Cl)c3)C(=O)N(C2=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I13 compound treatment -0.687 -0.698 -1.57 -0.083 -0.0936 -0.22 -0.86 -0.85630340333092 -1.67997861677947 -2.0056 -0.8673 3063891 Maybridge4_003005 CC(C)CC(C(=O)c1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I14 compound treatment -0.071 -0.0822 -0.19 -0.154 -0.165 -0.39 -0.387 -0.38330340333092 -0.752001590592638 -0.7646 -0.8831 1366549 Maybridge4_003006 Clc1cc(Cl)cc(c1)N2C(=O)CC(C2=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I15 compound treatment -0.933 -0.944 -2.13 0.0 -0.0106 -0.02 -0.244 -0.24030340333092 -0.471450396629178 -1.5153 -0.6951 1552090 Maybridge4_003007 O=c1c(coc2ccccc12)c3nnn[nH]3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I16 compound treatment -0.5 -0.511 -1.15 -0.389 -0.4 -0.94 -1.839 -1.83530340333092 -3.60067525237547 -3.2868 -0.8437 1232818 Maybridge4_003008 CSc1nc2ccccc2c(=O)n1CC(=O)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I17 compound treatment -0.154 -0.165 -0.37 -0.111 -0.122 -0.29 -0.738 -0.73430340333092 -1.44062724850295 -1.2118 -0.7998 3063892 Maybridge4_003009 COc1cc2ccc(=O)oc2cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I18 compound treatment -0.2 -0.211 -0.48 0.4 0.389 0.92 -0.196 -0.19230340333092 -0.377279366487597 0.0363 0.033 3063893 Maybridge4_003010 CN/1\C(=N/C(=O)C)\NC(=O)\C1=C/c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I19 compound treatment -0.2 -0.211 -0.48 0.417 0.406 0.96 0.408 0.41169659666908 0.807706096127298 0.7435 0.5553 1630014 Maybridge4_003011 NC(CCc1ccccc1Cl)c2ccc3OCCOc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I20 compound treatment 0.632 0.621 1.4 0.643 0.632 1.49 1.041 1.04469659666908 2.01006055040147 2.8274 0.9866 1530797 Maybridge4_003012 CCC1(CC)COC2(OC1)C(=O)Nc3ccc(F)cc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I21 compound treatment 0.667 0.656 1.48 0.273 0.262 0.62 0.479 0.48269659666908 0.947000744878387 1.7566 0.9439 3063895 Maybridge4_003013 Cc1cc(oc2cc3ccccc3c12)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I22 compound treatment 0.462 0.451 1.02 0.364 0.353 0.83 0.188 0.19169659666908 0.376088874645052 1.2838 0.94 3179717 Maybridge4_003014 Cc1cccc(c1)n2ncc3ccccc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I23 mock treatment 0.067 0.0558 0.13 0.083 0.0724 0.17 0.139 0.14269659666908 0.279955948042188 0.3326 0.9476 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 I24 mock treatment 0.143 0.132 0.3 0.083 0.0724 0.17 0.072 0.0756965966690804 0.148508885136231 0.3557 0.9527 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J01 compound treatment 0.333 0.322 0.73 1.067 1.06 2.41 0.768 0.77169659666908 1.51398882218916 2.6831 0.9141 1715355 Maybridge4_003015 OC(=O)COCC(=O)Nc1cnccn1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J02 compound treatment -0.091 -0.102 -0.23 0.5 0.489 1.15 0.856 0.85969659666908 1.68663571078206 1.5055 0.7326 1137874 Maybridge4_003016 Cc1cccc(C)c1n2c(n[nH]c2=S)C3CC4CCC3O4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J03 compound treatment 0.182 0.171 0.39 0.182 0.171 0.4 0.188 0.19169659666908 0.376088874645052 0.6723 0.9996 1593696 Maybridge4_003017 CN(C)N1C(=O)c2cccc3cccc(C1=O)c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J04 compound treatment -0.091 -0.102 -0.23 0.083 0.0724 0.17 0.375 0.37869659666908 0.742963512904961 0.3943 0.4952 3063897 Maybridge4_003018 CC(=O)Nc1ccc(Br)c(c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J05 compound treatment -0.231 -0.242 -0.55 -0.118 -0.129 -0.3 -0.119 -0.11530340333092 -0.226213338968811 -0.6204 -0.9346 1249809 Maybridge4_003019 CC(C)c1ccc(Nc2nnns2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J06 compound treatment 0.231 0.22 0.5 0.1 0.0894 0.21 0.117 0.12069659666908 0.236794225893963 0.5442 0.9254 1591476 Maybridge4_003020 CCN(CC)c1nc2ccccc2c(=O)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J07 compound treatment 0.182 0.171 0.39 0.1 0.0894 0.21 0.164 0.16769659666908 0.329003359574261 0.5337 0.9732 1593840 Maybridge4_003021 CCN(CC)C(=S)Oc1ccccc1C(=O)Nc2ccc(Cl)c(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J08 compound treatment 0.417 0.406 0.91 -0.1 -0.111 -0.26 0.141 0.14469659666908 0.283879740964753 0.5418 0.5459 3063932 Maybridge4_003022 Clc1cc(Cl)cc(Oc2nc(ns2)c3ccccc3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J09 compound treatment -0.5 -0.511 -1.15 0.556 0.545 1.28 0.565 0.56869659666908 1.11572384054872 0.7197 0.3504 1389101 Maybridge4_003023 OC(=O)CCC(=O)Nc1cccc(F)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J10 compound treatment 0.364 0.353 0.8 0.2 0.189 0.45 0.322 0.32569659666908 0.638983000456966 1.0853 0.9749 3063933 Maybridge4_003024 Cc1nc(S)c(C#N)c(C)c1CCC#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J11 compound treatment 0.4 0.389 0.88 0.333 0.322 0.76 0.441 0.44469659666908 0.872448679349635 1.4476 0.9979 3179718 Maybridge4_003025 Cc1nnc(Nc2cccc(Cl)c2C)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J12 compound treatment 0.143 0.132 0.3 0.357 0.346 0.81 0.104 0.10769659666908 0.211289571897285 0.7641 0.8558 3063934 Maybridge4_003026 CNC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J13 compound treatment 0.2 0.189 0.43 -0.133 -0.144 -0.34 0.075 0.0786965966690804 0.15439457452008 0.1399 0.2476 1446584 Maybridge4_003027 Cc1cc(Br)ccc1NC(=S)Nc2cccc(NC(=O)c3ccccc3O)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J14 compound treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 0.038 0.0416965966690804 0.0818044054526108 0.2786 0.6417 3179719 Maybridge4_003028 CCOC(=O)c1cc(nc(O)c1C#N)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J15 compound treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 -0.108 -0.10430340333092 -0.204632477894698 -0.2473 -0.8635 3063936 Maybridge4_003029 O=c1cc(nc2scc(c3ccccc3)n12)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J16 compound treatment -0.6 -0.611 -1.38 -1.0 -1.01 -2.38 -1.374 -1.37030340333092 -2.6883933978789 -3.7201 -0.9677 3179720 Maybridge4_003030 CCOC(=O)NC(=S)Nc1ccc(cc1)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J17 compound treatment -0.417 -0.428 -0.97 -0.455 -0.466 -1.1 -0.242 -0.23830340333092 -0.467526603706612 -1.4595 -0.9521 3063937 Maybridge4_003031 Cc1nc(S)nc(O)c1CC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J18 compound treatment 0.333 0.322 0.73 0.4 0.389 0.92 0.519 0.52269659666908 1.0254766033297 1.5398 0.9904 3179721 Maybridge4_003032 Sc1nnc([nH]1)C2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J19 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.023 -0.0193034033309196 -0.0378712786856485 0.085 0.3952 3063939 Maybridge4_003033 COc1ccc(CCn2c(=S)[nH]c3cc(ccc23)C(F)(F)F)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J20 compound treatment 0.231 0.22 0.5 0.0 -0.0106 -0.02 0.068 0.0716965966690804 0.140661299291099 0.3529 0.6844 3179722 Maybridge4_003034 N#Cc1ccc(cc1)C2SCCCS2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J21 compound treatment -0.786 -0.797 -1.8 0.0 -0.0106 -0.02 -0.109 -0.10530340333092 -0.206594374355981 -1.1711 -0.6474 3179723 Maybridge4_003035 FC(F)(F)c1cccc(c1)N2C(CC(=O)NC2=S)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J22 compound treatment -0.455 -0.466 -1.05 -0.1 -0.111 -0.26 0.095 0.0986965966690804 0.193632503745738 -0.6451 -0.5866 3063940 Maybridge4_003036 Oc1nnc(n2cccc12)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J23 mock treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 0.044 0.0476965966690804 0.0935757842203084 -0.1256 -0.4161 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 J24 mock treatment -0.214 -0.225 -0.51 0.133 0.122 0.29 -0.332 -0.32830340333092 -0.644097285222077 -0.4986 -0.5737 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K01 compound treatment 0.357 0.346 0.78 1.2 1.19 2.55 0.907 0.91069659666908 1.78669243030749 2.9561 0.9201 1466072 Maybridge4_003037 CC(C)(C)c1ccc(CSCC(=O)Nc2ccccc2C#N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K02 compound treatment 0.333 0.322 0.73 1.0 0.989 2.33 0.148 0.15169659666908 0.297613016193734 1.9345 0.7876 1417054 Maybridge4_003038 COc1ccc(Cc2nc(n[nH]c2=S)c3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K03 compound treatment -0.75 -0.761 -1.72 0.833 0.822 1.93 0.35 0.35369659666908 0.693916101372888 0.5271 0.1969 1566854 Maybridge4_003039 Cc1ccc(C(=O)Nc2ccccc2)c(C)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K04 compound treatment -0.182 -0.193 -0.44 0.0 -0.0106 -0.02 -0.295 -0.29130340333092 -0.571507116154608 -0.5957 -0.8286 1404328 Maybridge4_003040 CCC1(CC)C(=O)c2cc3ccccc3cc2C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K05 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.18 0.18369659666908 0.360393702954788 0.1792 0.4947 1489684 Maybridge4_003041 CNC(=O)c1ccccc1Sc2ccccc2C(=O)NC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K06 compound treatment -0.467 -0.478 -1.08 -0.312 -0.323 -0.76 -0.58 -0.57630340333092 -1.13064760762025 -1.7132 -0.9865 3179724 Maybridge4_003042 NC(=N)/N=C(\N)/Nc1ccc(Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K07 compound treatment -0.2 -0.211 -0.48 -0.2 -0.211 -0.5 -0.313 -0.30930340333092 -0.606821252457701 -0.9112 -0.994 3063986 Maybridge4_003043 COC(=O)c1c2ccccc2c(C)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K08 compound treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 -0.156 -0.15230340333092 -0.298803508036279 0.0159 0.0344 3179725 Maybridge4_003044 COc1ccc(/C=C\2/N=C3SC(C)C(=O)N3C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K09 compound treatment 0.313 0.302 0.68 0.154 0.143 0.34 -0.094 -0.0903034033309196 -0.177165927436737 0.4853 0.6223 3063988 Maybridge4_003045 C/C(=C\c1ccccc1)/C(=N/O)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K10 compound treatment 0.0 -0.0112 -0.03 -0.737 -0.748 -1.76 -0.094 -0.0903034033309196 -0.177165927436737 -1.1322 -0.6405 3179726 Maybridge4_003046 N#C/C(=C\C(=C\N1CCOCC1)\c2ccccc2)/c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K11 compound treatment -0.182 -0.193 -0.44 0.4 0.389 0.92 0.654 0.65769659666908 1.2903326256029 1.0225 0.623 1700846 Maybridge4_003047 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)n2ccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K12 compound treatment 0.214 0.203 0.46 0.385 0.374 0.88 0.616 0.61969659666908 1.21578056007415 1.4744 0.9395 1550463 Maybridge4_003048 O=C1CSCC(=O)N1c2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K13 compound treatment 0.524 0.513 1.16 -0.437 -0.448 -1.05 -0.527 -0.52330340333092 -1.02666709517225 -0.5333 -0.2851 1209004 Maybridge4_003049 COC(=O)C1=C(O)C2(CC(=C(O)C(C1)(C2)C(=O)O)C(=O)OC)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K14 compound treatment -0.357 -0.368 -0.83 1.0 0.989 2.33 0.192 0.19569659666908 0.383936460490183 1.0864 0.4344 3063990 Maybridge4_003050 FC(F)(F)Oc1ccc(/N=c/2\[nH]c(=O)c3ccccc3o2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K15 compound treatment -0.846 -0.857 -1.93 -0.727 -0.738 -1.74 -1.373 -1.36930340333092 -2.68643150141762 -3.6683 -0.9818 3179727 Maybridge4_003051 FC(F)(F)c1ccc(Oc2ccc(Oc3ccc(cn3)C(F)(F)F)cc2)nc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K16 compound treatment 0.182 0.171 0.39 0.2 0.189 0.45 0.184 0.18769659666908 0.36824128879992 0.6922 0.9966 3063992 Maybridge4_003052 COC(=O)/C=C\1/NCC(CNC1=O)OC(=O)c2ccc(cc2)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K17 compound treatment -1.167 -1.18 -2.66 -0.2 -0.211 -0.5 -0.471 -0.46730340333092 -0.916800893340405 -2.3486 -0.8233 1628564 Maybridge4_003053 C1Cc2nc(ccc2-c3ccccc13)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K18 compound treatment -0.111 -0.122 -0.28 0.158 0.147 0.35 -0.007 -0.00330340333091962 -0.00648093530512148 0.0375 0.0846 3179728 Maybridge4_003054 CC1CC(CC(C)(C)C1)NC(=S)Nc2ccc(I)cc2F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K19 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.108 0.11169659666908 0.219137157742417 0.3692 0.7426 3063993 Maybridge4_003055 Cn1c(=O)n(C)c2ncn(CCCCn3cnc4n(C)c(=O)n(C)c(=O)c34)c2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K20 compound treatment -0.917 -0.928 -2.09 -0.4 -0.411 -0.97 -0.884 -0.88030340333092 -1.72706413185026 -2.7627 -0.9594 3179729 Maybridge4_003056 CSc1cccc(c1)N2C(=O)C3CC=C(C)CC3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K21 compound treatment -1.211 -1.22 -2.75 0.077 0.0664 0.16 0.946 0.94969659666908 1.86320639229752 -0.4246 -0.1275 1568172 Maybridge4_003057 OCC(C(O)c1ccccc1)N2C(=O)c3ccccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K22 compound treatment -0.714 -0.725 -1.63 -0.455 -0.466 -1.1 -0.344 -0.34030340333092 -0.667640042757472 -1.9615 -0.9441 1396421 Maybridge4_003058 NNC(=O)c1cc2CCc3ccccc3-c2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K23 mock treatment -0.471 -0.482 -1.09 0.0 -0.0106 -0.02 -0.273 -0.26930340333092 -0.528345394006383 -0.9469 -0.7834 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 K24 mock treatment -0.267 -0.278 -0.63 0.133 0.122 0.29 -1.678 -1.67430340333092 -3.28480992210891 -2.0922 -0.6233 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L01 compound treatment -0.2 -0.211 -0.48 -0.81 -0.821 -1.93 -0.622 -0.61830340333092 -1.21304725899413 -2.0897 -0.8972 3179730 Maybridge4_003059 Cc1c(sc2nc(nn12)C(F)(F)F)C(=O)Cc3c(O)c4ccccc4oc3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L02 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 -0.665 -0.66130340333092 -1.2974088068293 -0.6856 -0.5255 3063994 Maybridge4_003060 FC(F)(F)c1cc(cc(c1)C(F)(F)F)N2C(=O)CC3(CCCC3)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L03 compound treatment -1.462 -1.47 -3.32 -0.286 -0.297 -0.7 -0.629 -0.62530340333092 -1.22678053422311 -3.0282 -0.8393 3179731 Maybridge4_003061 CCOc1ccc(Br)cc1/C=N/c2ccc3OCOc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L04 compound treatment 0.056 0.0448 0.1 -0.067 -0.0776 -0.18 0.283 0.28669659666908 0.562469038466931 0.2777 0.4629 1505741 Maybridge4_003062 CC(C)c1ccc(NS(=O)(=O)c2ccc(cc2)N3C(=O)CCC3=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L05 compound treatment -0.208 -0.219 -0.49 -0.154 -0.165 -0.39 -0.158 -0.15430340333092 -0.302727300958845 -0.6835 -0.9809 3064031 Maybridge4_003063 Nc1ccccc1NC(=S)Nc2ccccc2C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L06 compound treatment -0.111 -0.122 -0.28 -0.111 -0.122 -0.29 -0.003 6.9659666908038E-4 0.00136665054001028 -0.3233 -0.8144 3064032 Maybridge4_003064 CN(C)c1nc2ccccc2c(=O)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L07 compound treatment 0.294 0.283 0.64 0.25 0.239 0.56 0.043 0.0466965966690804 0.0916138877590255 0.7461 0.8721 3179732 Maybridge4_003065 CCN(CC)C(=S)Oc1ccc(I)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L08 compound treatment 0.143 0.132 0.3 0.471 0.46 1.08 0.209 0.21269659666908 0.417288700331993 1.0378 0.8662 3179733 Maybridge4_003066 FC(F)(F)c1cc(Cl)c2nc(cn2c1)C(=O)NC(=O)Nc3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L09 compound treatment 0.5 0.489 1.1 0.176 0.165 0.39 0.331 0.33469659666908 0.656640068608512 1.2399 0.925 1015049 Maybridge4_003067 CC(=O)Nc1ccc(Cl)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L10 compound treatment -0.133 -0.144 -0.32 -0.619 -0.63 -1.48 -0.093 -0.0893034033309196 -0.175204030975454 -1.1439 -0.7494 3064035 Maybridge4_003068 CCOC(=O)/C(=N/O)/C1=NN=C(N)SC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L11 compound treatment 0.375 0.364 0.82 0.214 0.203 0.48 0.161 0.16469659666908 0.323117670190412 0.9363 0.9335 3179734 Maybridge4_003069 CC(C)Nc1nnc(C)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L12 compound treatment 0.188 0.177 0.4 0.267 0.256 0.6 0.29 0.29369659666908 0.576202313695911 0.9111 0.9854 3064037 Maybridge4_003070 CN(C)C(=O)Nc1cc(C)n(n1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L13 compound treatment 0.056 0.0448 0.1 -0.4 -0.411 -0.97 0.013 0.0166965966690804 0.0327569939205373 -0.4804 -0.4944 3179735 Maybridge4_003071 Cc1cccc(C)c1/N=C/2\NC(C)(CO)CS2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L14 compound treatment 0.286 0.275 0.62 0.563 0.552 1.3 0.07 0.0736965966690804 0.144585092213665 1.1914 0.8234 1316254 Maybridge4_003072 Cc1cc2C(=O)NC(=O)c2c(Sc3ccc(Cl)cc3)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L15 compound treatment -0.118 -0.129 -0.29 -0.333 -0.344 -0.81 -0.574 -0.57030340333092 -1.11887622885255 -1.2807 -0.9079 3064038 Maybridge4_003073 Clc1ccc(cc1)c2csc3nc(cc(=O)n23)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L16 compound treatment 0.294 0.283 0.64 0.214 0.203 0.48 0.006 0.00969659666908038 0.0190237186915567 0.6553 0.8219 1158628 Maybridge4_003074 CNC(=O)Nc1ccc(cc1Br)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L17 compound treatment 0.083 0.0718 0.16 -0.111 -0.122 -0.29 -0.236 -0.23230340333092 -0.455755224938915 -0.3348 -0.5958 3064039 Maybridge4_003075 FC(F)(F)c1cc(cc(c1)C(F)(F)F)n2c(S)nc3ccccc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L18 compound treatment 0.222 0.211 0.48 0.067 0.0564 0.13 0.225 0.22869659666908 0.44867904371252 0.61 0.9147 1188106 Maybridge4_003076 Clc1cccc(Cl)c1c2nscc2NC(=O)NN3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L19 compound treatment -0.25 -0.261 -0.59 -0.25 -0.261 -0.61 -0.013 -0.00930340333091962 -0.0182523140728191 -0.7043 -0.8285 3064040 Maybridge4_003077 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2cn3ccccc3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L20 compound treatment 0.313 0.302 0.68 0.471 0.46 1.08 1.012 1.01569659666908 1.98128210143759 2.162 0.9168 3178150 Maybridge4_003078 CNC(=O)Oc1ccc(cc1)c2nc(CSc3ccc(Cl)cc3)cs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L21 compound treatment -0.833 -0.844 -1.9 -0.706 -0.717 -1.69 -0.704 -0.70030340333092 -1.37392276881933 -2.8651 -0.9915 1216087 Maybridge4_003079 CC(C)c1ccc(NCC(O)CSc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L22 compound treatment -1.211 -1.22 -2.75 -0.3 -0.311 -0.73 -1.296 -1.29230340333092 -2.53536547389883 -3.4761 -0.9113 3064086 Maybridge4_003080 OCc1nc(cs1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L23 mock treatment 0.176 0.165 0.37 0.0 -0.0106 -0.02 0.154 0.15769659666908 0.309384394961432 0.3788 0.7824 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 L24 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.179 0.18269659666908 0.358431806493505 0.178 0.4943 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M01 compound treatment -0.571 -0.582 -1.31 0.077 0.0664 0.16 -0.174 -0.17030340333092 -0.334117644339372 -0.8603 -0.6311 1228182 Maybridge4_003081 O=C(Nc1ccc2OCOc2c1)C(=S)NCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M02 compound treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 -0.144 -0.14030340333092 -0.275260750500884 -0.288 -0.8461 3064088 Maybridge4_003082 CCOC(=O)CSc1nnc(c2ccccc2)c(=O)n1c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M03 compound treatment -0.769 -0.78 -1.76 -0.6 -0.611 -1.44 -1.062 -1.05830340333092 -2.07628170195862 -3.0433 -0.9891 3178151 Maybridge4_003083 CC1(C)OC(=O)C(=Cc2ccoc2)C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M04 compound treatment -0.667 -0.678 -1.53 -0.235 -0.246 -0.58 -1.721 -1.71730340333092 -3.36917146994408 -3.1613 -0.8442 3178152 Maybridge4_003084 C[C@]1(O)CCC2C3CC[C@H]4CC(=O)/C(=C/c5ccccc5)/CC4(C)C3CCC21C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M05 compound treatment 0.308 0.297 0.67 0.0 -0.0106 -0.02 0.584 0.58769659666908 1.1529998733131 1.0376 0.7782 2077623 Maybridge4_003085 CNC(=O)c1ccccc1[S+]2N(C)C(=O)c3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M06 compound treatment -0.267 -0.278 -0.63 0.091 0.0804 0.19 -0.141 -0.13730340333092 -0.269375061117035 -0.4083 -0.5766 3064090 Maybridge4_003086 Cc1ccc(cc1)C(=O)/C=C/Nc2ccc(cc2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M07 compound treatment -0.538 -0.549 -1.24 -0.2 -0.211 -0.5 -0.199 -0.19530340333092 -0.383165055871446 -1.2219 -0.8808 3064091 Maybridge4_003087 FC(F)(F)C(=O)N1CCCc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M08 compound treatment -0.071 -0.0822 -0.19 -0.167 -0.178 -0.42 -0.641 -0.63730340333092 -1.25032329175851 -1.07 -0.8038 3178153 Maybridge4_003088 CN(C)/C=C/C=C/1\N=C(OC1=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M09 compound treatment -1.3 -1.31 -2.96 0.364 0.353 0.83 0.51 0.51369659666908 1.00781953517816 -0.6444 -0.1994 1045240 Maybridge4_003089 O(c1ccccc1)c2nc(Oc3ccccc3)nc(Oc4ccccc4)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M10 compound treatment 0.429 0.418 0.94 0.273 0.262 0.62 0.398 0.40169659666908 0.788087131514469 1.3552 0.986 1341049 Maybridge4_003090 Oc1c(Cc2ccccc2)c(=O)n(c3ccccc3)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M11 compound treatment -0.75 -0.761 -1.72 -0.75 -0.761 -1.79 -1.217 -1.21330340333092 -2.38037565345748 -3.3979 -0.9887 1250198 Maybridge4_003091 CCN1c2cc(NC(=O)CC)ccc2C(C)CC1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M12 compound treatment 0.533 0.522 1.18 0.25 0.239 0.56 0.156 0.15969659666908 0.313308187883998 1.1852 0.8836 1276296 Maybridge4_003092 COC(=O)c1cc(=O)n2CCSc2c1C(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M13 compound treatment 0.286 0.275 0.62 0.692 0.681 1.6 0.043 0.0466965966690804 0.0916138877590255 1.3361 0.7763 1660543 Maybridge4_003093 CCC(C)c1cc(N)nc2nc3ccccc3n12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M14 compound treatment 0.167 0.156 0.35 0.455 0.444 1.05 -0.078 -0.0743034033309196 -0.14577558405621 0.7222 0.6492 1341769 Maybridge4_003094 Fc1ccc(cc1)N2C(=O)CC(C2=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M15 compound treatment -2.231 -2.24 -5.05 -1.333 -1.34 -3.16 -2.603 -2.59930340333092 -5.09956414879563 -7.687 -0.9799 3178154 Maybridge4_003095 CCOC(=O)CCc1c(CC(=O)OCC)c[nH]c1/C=N/O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M16 compound treatment -0.462 -0.473 -1.07 -0.143 -0.154 -0.36 -0.947 -0.94330340333092 -1.85066360891108 -1.8929 -0.8738 3064093 Maybridge4_003096 OC(=O)c1ccccc1SC(CC(=O)c2ccc(F)cc2)c3ccc(F)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M17 compound treatment 0.0 -0.0112 -0.03 0.036 0.0254 0.06 -0.099 -0.0953034033309196 -0.186975409743152 -0.088 -0.4445 3178155 Maybridge4_003097 Clc1ccccc1N/C=C\C2=NN=NC2c3ccc(Br)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M18 compound treatment -0.333 -0.344 -0.78 0.037 0.0264 0.06 0.721 0.72469659666908 1.42177968850886 0.4088 0.2522 3064095 Maybridge4_003098 CN(C)NC(=S)NCc1ccc(F)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M19 compound treatment 0.0 -0.0112 -0.03 -0.667 -0.678 -1.59 -0.548 -0.54430340333092 -1.06786692085919 -1.5514 -0.8085 3178156 Maybridge4_003099 CC(=O)OC1CCC2C3CC[C@H]4C[C@@H]5C[C@@H]5[C@H](O)C4(C)C3CCC12C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M20 compound treatment 0.4 0.389 0.88 0.273 0.262 0.62 3.157 3.16069659666908 3.08880941096307 2.6458 0.8092 1273753 Maybridge4_003100 S=C(N1CCN(Cc2ccccc2)CC1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M21 compound treatment 0.571 0.56 1.26 -0.25 -0.261 -0.61 -0.06 -0.0563034033309196 -0.110461447753117 0.3108 0.2209 3064162 Maybridge4_003101 CCOC(=O)/N=C(/c1ccc(Cl)cc1)\c2cc3ccccc3cn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M22 compound treatment -1.143 -1.15 -2.6 -0.5 -0.511 -1.2 -0.778 -0.77430340333092 -1.51910310695427 -3.0725 -0.9474 1623253 Maybridge4_003102 CCOC(=O)CC(Sc1ccccc1N)c2cc(OC)c(OC)c(OC)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M23 mock treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 0.099 0.10269659666908 0.20148008959087 -0.0253 -0.0845 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 M24 mock treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 -0.166 -0.16230340333092 -0.318422472649109 -0.313 -0.8319 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N01 compound treatment -1.412 -1.42 -3.21 -2.2 -2.21 -5.2 -2.501 -2.49730340333092 -4.89945070974477 -7.6832 -0.981 3178157 Maybridge4_003103 CN(C)c1ccc(/C=C(\C#N)/c2ccc(C)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N02 compound treatment -0.273 -0.284 -0.64 -0.737 -0.748 -1.76 -2.175 -2.17130340333092 -4.25987246336653 -3.8446 -0.8263 3178158 Maybridge4_003104 FC(F)(F)Oc1ccc(OCc2n[nH]c(=S)o2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N03 compound treatment -0.385 -0.396 -0.89 -0.25 -0.261 -0.61 -0.602 -0.59830340333092 -1.17380932976847 -1.5472 -0.9687 1090055 Maybridge4_003105 CC(C)c1ccc(cc1)N2Cc3cc(ccc3N=C2)C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N04 compound treatment -1.056 -1.07 -2.41 0.231 0.22 0.52 0.168 0.17169659666908 0.336850945419393 -0.8949 -0.3603 3064190 Maybridge4_003106 FC(F)(F)Oc1ccc(OC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N05 compound treatment -1.0 -1.01 -2.28 -0.455 -0.466 -1.1 -0.564 -0.56030340333092 -1.09925726423972 -2.5829 -0.9367 3178159 Maybridge4_003107 Cc1cc(Cl)ccc1NC(=N)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N06 compound treatment 0.421 0.41 0.92 0.5 0.489 1.15 0.534 0.53769659666908 1.05490505024895 1.8071 0.996 3178160 Maybridge4_003108 FC(F)(F)c1cnc(NCCNC(=O)C(F)(F)Sc2ccccc2)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N07 compound treatment -0.273 -0.284 -0.64 0.111 0.1 0.24 0.041 0.0446965966690804 0.0876900948364596 -0.1828 -0.2656 3064194 Maybridge4_003109 CCN(CC)C(=S)Oc1ccc(C#N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N08 compound treatment 0.0 -0.0112 -0.03 -0.5 -0.511 -1.2 -1.165 -1.16130340333092 -2.27835703747077 -2.0234 -0.7856 3064195 Maybridge4_003110 CC(C)(C)CC(C)(C)NC(=O)c1cccc(/N=C/c2ccccc2O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N09 compound treatment -0.286 -0.297 -0.67 -0.273 -0.284 -0.67 -1.128 -1.12430340333092 -2.2057668684033 -2.0454 -0.8523 1463402 Maybridge4_003111 CCc1ccccc1NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N10 compound treatment -0.25 -0.261 -0.59 0.727 0.716 1.69 0.4 0.40369659666908 0.792010924437035 1.0904 0.5583 3064198 Maybridge4_003112 Clc1ccc(SC(=S)NC2CCCCC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N11 compound treatment -0.545 -0.556 -1.25 -0.1 -0.111 -0.26 -0.167 -0.16330340333092 -0.320384369110392 -1.059 -0.8023 1288025 Maybridge4_003113 Clc1ccc(cc1)C(=O)COC(=O)c2ccccc2NCc3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N12 compound treatment 0.286 0.275 0.62 0.231 0.22 0.52 0.503 0.50669659666908 0.994086259949178 1.231 0.961 3064199 Maybridge4_003114 OC(=O)c1cc(O)nc2c(cccc12)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N13 compound treatment -0.053 -0.0642 -0.14 0.438 0.427 1.01 0.023 0.0266965966690804 0.0523759585333667 0.5272 0.5183 3178161 Maybridge4_003115 CC1CCCC(C)N1C(=S)NCCCN2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N14 compound treatment -0.067 -0.0782 -0.18 0.632 0.621 1.46 0.317 0.32069659666908 0.629173518150551 1.1055 0.6904 3178162 Maybridge4_003116 CCOC(=O)c1cc(nc(OC(=O)N(C)C)c1C#N)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N15 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.052 -0.0483034033309196 -0.0947662760628537 -0.0836 -0.8266 3064201 Maybridge4_003117 COc1ccc(/N=C/2\SCC(=O)N2CCc3ccc(OC)c(OC)c3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N16 compound treatment 0.286 0.275 0.62 0.1 0.0894 0.21 0.128 0.13169659666908 0.258375086968075 0.6283 0.8932 3178163 Maybridge4_003118 Clc1cn(CCC#N)cc(Cl)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N17 compound treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 0.061 0.0646965966690804 0.126928024062118 0.2916 0.6884 3064203 Maybridge4_003119 CC1=NNC(=O)C1Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N18 compound treatment -0.048 -0.0592 -0.13 0.059 0.0484 0.11 -0.244 -0.24030340333092 -0.471450396629178 -0.2834 -0.5635 1440599 Maybridge4_003120 CCOC(=O)Cn1c(noc1=O)c2c(Cl)cccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N19 compound treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 0.055 0.0586965966690804 0.115156645294421 0.1883 0.7134 3178164 Maybridge4_003121 Cc1cc(C)c(OC(=O)/C=C/c2cccs2)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N20 compound treatment 0.429 0.418 0.94 0.083 0.0724 0.17 0.184 0.18769659666908 0.36824128879992 0.8547 0.8335 3064205 Maybridge4_003122 CSc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(n1)c3ccccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N21 compound treatment -1.647 -1.66 -3.74 -2.462 -2.47 -5.82 -3.985 -3.98130340333092 -7.81090505828865 -10.0258 -0.9611 1468063 Maybridge4_003123 CC(C)c1ccc(NCC(O)COc2ccc(Cl)c(Cl)c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N22 compound treatment -0.5 -0.511 -1.15 0.059 0.0484 0.11 -0.288 -0.28430340333092 -0.557773840925627 -0.9215 -0.717 3064206 Maybridge4_003124 O=C1CNC(=S)N1CCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N23 mock treatment 0.077 0.0658 0.15 0.167 0.156 0.37 0.146 0.14969659666908 0.293689223271168 0.4677 0.9474 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 N24 mock treatment -0.071 -0.0822 -0.19 0.083 0.0724 0.17 -0.018 -0.0143034033309196 -0.0280617963792338 -0.0248 -0.0979 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O01 compound treatment -0.316 -0.327 -0.74 -0.538 -0.549 -1.29 -1.087 -1.08330340333092 -2.1253291134907 -2.3979 -0.9246 1118081 Maybridge4_003125 NNC(=O)CNc1ccc2OCOc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O02 compound treatment -0.143 -0.154 -0.35 1.4 1.39 2.75 -0.225 -0.22130340333092 -0.434174363864802 1.1337 0.4047 3178165 Maybridge4_003126 CCOC(=O)c1cnc(S/C=C/C(=O)c2ccc(C)cc2)nc1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O03 compound treatment 1.077 1.07 2.32 0.75 0.739 1.74 1.061 1.06469659666908 2.02947253837276 3.5137 0.9933 1121873 Maybridge4_003127 OC(=O)c1ccccc1S(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O04 compound treatment -0.182 -0.193 -0.44 -0.5 -0.511 -1.2 -0.953 -0.94930340333092 -1.86243498767878 -2.0201 -0.8944 3064232 Maybridge4_003128 Clc1ccc(cc1)C(=O)O/C=C/C(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O05 compound treatment 0.333 0.322 0.73 0.2 0.189 0.45 0.223 0.22669659666908 0.444755250789955 0.9329 0.9712 3178166 Maybridge4_003129 CNC(=O)c1cccc2cccc(Br)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O06 compound treatment 0.0 -0.0112 -0.03 0.042 0.0314 0.07 -0.383 -0.37930340333092 -0.744154004747507 -0.4015 -0.5366 3178167 Maybridge4_003130 COc1ccc(cc1)C(=O)/C=C/Nc2ccc(cc2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O07 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.417 0.42069659666908 0.825363164278845 0.7193 0.7665 3064235 Maybridge4_003131 N#CN=C(NC1CCCCC1)NC2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O08 compound treatment 0.133 0.122 0.27 0.071 0.0604 0.14 0.193 0.19669659666908 0.385898356951466 0.4634 0.9371 3178168 Maybridge4_003132 Fc1ccc(cc1)C(=O)/C=C/Sc2nc3cc(Cl)ccc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O09 compound treatment 0.333 0.322 0.73 0.923 0.912 2.15 0.491 0.49469659666908 0.970543502413782 2.2184 0.9 1715504 Maybridge4_003133 CN1C(=O)C(Cc2ccccc2)(c3ccccc13)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O10 compound treatment -0.125 -0.136 -0.31 0.0 -0.0106 -0.02 0.166 0.16969659666908 0.332927152496827 6.0E-4 0.0014 1565110 Maybridge4_003134 CN(C)C(=O)Oc1cc(C)n(C)c(=O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O11 compound treatment 0.5 0.489 1.1 0.1 0.0894 0.21 0.516 0.51969659666908 1.01959091394586 1.3463 0.8881 3064240 Maybridge4_003135 C/C=C(\C(=N\O)\C)/c1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O12 compound treatment -1.304 -1.32 -2.96 -1.625 -1.64 -3.85 -2.457 -2.45330340333092 -4.81312726544832 -6.7118 -0.9815 1124022 Maybridge4_003136 CC(=O)n1c(cc(c(C#N)c1=O)c2ccc(C)cc2)c3ccc(C)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O13 compound treatment -0.235 -0.246 -0.55 -0.385 -0.396 -0.93 -0.782 -0.77830340333092 -1.5269506927994 -1.7392 -0.9289 1736617 Maybridge4_003137 COc1ccc(cc1)c2nc([nH]c(=O)c2C#N)N(C)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O14 compound treatment -0.231 -0.242 -0.55 0.0 -0.0106 -0.02 -0.896 -0.89230340333092 -1.75060688938565 -1.3402 -0.7308 3178250 Maybridge4_003138 FC(F)(F)c1ccc(/C=C(\C#N)/c2c[nH]c3ccccc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O15 compound treatment -0.533 -0.544 -1.23 -0.692 -0.703 -1.65 -1.073 -1.06930340333092 -2.09786256303273 -2.8736 -0.9778 1429244 Maybridge4_003139 CCOC(=O)Cc1c(C)[nH]c(C(=O)OCC)c1CC(=O)OCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O16 compound treatment 0.0 -0.0112 -0.03 0.3 0.289 0.68 0.279 0.28269659666908 0.554621452621799 0.6988 0.7954 1373405 Maybridge4_003140 CC(=O)SC1CC(=O)N(C1=O)c2ccc(cc2)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O17 compound treatment 0.417 0.406 0.91 0.3 0.289 0.68 0.57 0.57369659666908 1.12553332285513 1.571 0.9805 3178251 Maybridge4_003141 O=C(C/C(=C\1/Cc2ccccc2C1=O)/c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O18 compound treatment 1.444 1.43 2.67 2.304 2.29 3.34 0.227 0.23069659666908 0.452602836635086 3.7302 0.8676 3064242 Maybridge4_003142 CN(C)NC(=S)NCc1ccc(C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O19 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.245 -0.24130340333092 -0.473412293090461 -0.4207 -0.7981 3178252 Maybridge4_003143 CCOC(=O)OC1CCC2C3CCC4=CC(=O)C(=C)CC4(C)C3CCC12C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O20 compound treatment -0.211 -0.222 -0.5 0.0 -0.0106 -0.02 -0.165 -0.16130340333092 -0.316460576187826 -0.4862 -0.82 1442612 Maybridge4_003144 Cc1cc(NCn2ncc3ccccc3c2=O)ccc1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O21 compound treatment 0.158 0.147 0.33 0.5 0.489 1.15 1.761 1.76469659666908 2.54421554197978 2.3247 0.8267 3178253 Maybridge4_003145 Brc1ccc(cc1)c2cnc(/C=C/C=C/N3CCOCC3)s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O22 compound treatment 0.214 0.203 0.46 -1.55 -1.56 -3.67 0.168 0.17169659666908 0.336850945419393 -1.6612 -0.4472 1286622 Maybridge4_003146 O=C1c2ccccc2-c3c1c4ccccc4c(=O)n3CC5CC5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O23 mock treatment 0.077 0.0658 0.15 -0.467 -0.478 -1.12 -0.027 -0.0233034033309196 -0.0457188645307803 -0.5894 -0.5197 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 O24 mock treatment 0.292 0.281 0.63 0.2 0.189 0.45 0.315 0.31869659666908 0.625249725227985 0.9837 0.9886 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P01 compound treatment -0.533 -0.544 -1.23 0.059 0.0484 0.11 -1.144 -1.14030340333092 -2.23715721178382 -1.934 -0.7573 3178254 Maybridge4_003147 COc1ccc(/C=C(\C#N)/c2ccc(OC)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P02 compound treatment -0.154 -0.165 -0.37 -0.211 -0.222 -0.52 0.561 0.56469659666908 1.10787625470359 0.1237 0.0967 1202102 Maybridge4_003148 COc1ccc(cc1OC)C2SC(=S)NC(=C2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P03 compound treatment -0.067 -0.0782 -0.18 0.2 0.189 0.45 -1.525 -1.52130340333092 -2.98463976353262 -1.5676 -0.5186 3178255 Maybridge4_003149 O=C(NC(=S)N1CCCCC1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P04 compound treatment -1.267 -1.28 -2.88 0.5 0.489 1.15 0.027 0.0306965966690804 0.0602235443784985 -0.9639 -0.3106 3178256 Maybridge4_003150 Cc1cc(Sc2ccc(Cl)cc2)nc(n1)c3ccccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P05 compound treatment -0.258 -0.269 -0.61 0.133 0.122 0.29 -0.232 -0.22830340333092 -0.447907639093783 -0.4426 -0.5483 3064323 Maybridge4_003151 CCOC(=O)NC(=S)Nc1ccc(F)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P06 compound treatment 0.286 0.275 0.62 0.133 0.122 0.29 0.473 0.47669659666908 0.935229366110689 1.0639 0.9186 1496124 Maybridge4_003152 Nc1nc(Cc2ccc(F)cc2F)no1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P07 compound treatment -1.63 -1.64 -3.7 -1.85 -1.86 -4.38 -1.851 -1.84730340333092 -3.62421800991086 -6.7553 -0.9963 1646965 Maybridge4_003153 Oc1cc(O)n(Cc2ccco2)c(=S)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P08 compound treatment -0.625 -0.636 -1.43 -0.2 -0.211 -0.5 0.633 0.63669659666908 1.24913279991596 -0.3927 -0.1998 3178257 Maybridge4_003154 COc1cc(NC(=O)C(Sc2nc(C)cc(C)c2C#N)c3ccccc3)c(OC)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P09 compound treatment 0.684 0.673 1.52 0.647 0.636 1.5 0.382 0.38569659666908 0.756696788133942 2.1769 0.9626 1555108 Maybridge4_003155 Sc1nc2ccccc2c(=O)n1CCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P10 compound treatment 0.222 0.211 0.48 0.478 0.467 1.1 0.342 0.34569659666908 0.678220929682624 1.3008 0.945 1688911 Maybridge4_003156 CN(C(=O)N(C)C(=O)c1ccccc1)C(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P11 compound treatment -0.118 -0.129 -0.29 -0.333 -0.344 -0.81 -0.376 -0.37230340333092 -0.730420729518526 -1.0565 -0.9369 1186033 Maybridge4_003157 CCNC(=S)Nc1ccc(NC(=O)c2ccccc2O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P12 compound treatment -1.059 -1.07 -2.41 -0.706 -0.717 -1.69 -1.069 -1.06530340333092 -2.0900149771876 -3.5726 -0.9898 3064360 Maybridge4_003158 CN(C)/C=N/c1nonc1c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P13 compound treatment -0.118 -0.129 -0.29 0.0 -0.0106 -0.02 0.73 0.73369659666908 1.4394367566604 0.6486 0.4416 3178258 Maybridge4_003159 COc1ccccc1/C=C(\C#N)/c2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P14 compound treatment 0.063 0.0518 0.12 -0.12 -0.131 -0.31 0.291 0.29469659666908 0.578164210157194 0.2239 0.3367 1641024 Maybridge4_003160 CC(C)NC(=O)Oc1noc2ccc(Cl)cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P15 compound treatment 0.067 0.0558 0.13 0.188 0.177 0.42 0.295 0.29869659666908 0.586011796002326 0.652 0.8926 3178259 Maybridge4_003161 CS/C(=N\c1c(C)cccc1C)/N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P16 compound treatment 0.8 0.789 1.78 0.857 0.846 1.99 0.236 0.23969659666908 0.470259904786633 2.4477 0.903 1687023 Maybridge4_003162 CC(C)(C)C(=O)Nc1cccc(c1)c2cc(no2)c3c(Cl)cccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P17 compound treatment 0.364 0.353 0.8 0.385 0.374 0.88 1.6 1.60369659666908 2.44828087082181 2.3812 0.8752 3064362 Maybridge4_003163 Cc1nc(S)nc(O)c1Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P18 compound treatment 0.8 0.789 1.78 0.5 0.489 1.15 0.741 0.74469659666908 1.46101761773452 2.5348 0.9851 1159384 Maybridge4_003164 COC(=O)c1c(NC(=O)NCc2ccccc2)onc1c3c(Cl)cccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P19 compound treatment 0.077 0.0658 0.15 -0.238 -0.249 -0.58 -0.294 -0.29030340333092 -0.569545219693325 -0.5808 -0.7 1135236 Maybridge4_003165 Clc1ccc(cc1)C(=O)Oc2ccccc2OCC(=O)NCc3ccccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P20 compound treatment 1.0 0.989 2.23 0.467 0.456 1.07 2.177 2.18069659666908 2.75105401518232 3.4951 0.9446 3178260 Maybridge4_003166 CSc1nc(NC(=O)NS(=O)(=O)Cc2ccc(Cl)cc2Cl)nc(n1)N3CCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P21 compound treatment 0.389 0.378 0.85 0.278 0.267 0.63 0.348 0.35169659666908 0.689992308450322 1.2533 0.9917 1287410 Maybridge4_003167 CSc1nc2ccccc2c(=O)n1c3cccnc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P22 compound treatment 0.143 0.132 0.3 -0.471 -0.482 -1.13 0.057 0.0606965966690804 0.119080438216987 -0.4138 -0.3515 3178261 Maybridge4_003168 COC(=O)c1ccc(nc1)C(=O)Nc2ccc(cc2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P23 mock treatment -0.056 -0.0672 -0.15 0.133 0.122 0.29 -0.055 -0.0513034033309196 -0.100651965446703 0.0207 0.0609 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2057 P24 mock treatment 0.222 0.211 0.48 -0.067 -0.0776 -0.18 0.087 0.0906965966690804 0.177937332055475 0.2717 0.5039 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A01 compound treatment -0.769 -0.78 -1.76 -0.467 -0.478 -1.12 -1.364 -1.36030340333092 -2.66877443326607 -3.2048 -0.946 3064365 Maybridge4_003169 Clc1ccccc1CN2C(=O)CNC2=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A02 compound treatment -0.917 -0.928 -2.09 -0.333 -0.344 -0.81 -1.073 -1.06930340333092 -2.09786256303273 -2.8858 -0.9397 3178262 Maybridge4_003170 Cc1cc(SCC(=O)NN)c(C)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A03 compound treatment -0.846 -0.857 -1.93 -1.333 -1.34 -3.16 -1.281 -1.27730340333092 -2.50593702697959 -4.3872 -0.9809 1123055 Maybridge4_003171 Clc1ccccc1OCCN2C(=O)CNC2=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A04 compound treatment 0.333 0.322 0.73 0.0 -0.0106 -0.02 0.43 0.43369659666908 0.850867818275523 0.8957 0.8009 3178263 Maybridge4_003172 CC(=O)N1c2ccccc2C=Cc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A05 compound treatment -0.333 -0.344 -0.78 0.0 -0.0106 -0.02 -0.022 -0.0183034033309196 -0.0359093822243656 -0.483 -0.6216 3178264 Maybridge4_003173 COc1nc(NC(=O)NS(=O)(=O)Nc2cccc3cccnc23)nc(OC)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A06 compound treatment 1.944 1.93 3.01 1.167 1.16 2.52 1.702 1.70569659666908 2.51026089585981 4.6426 0.9962 1697760 Maybridge4_003174 S=C(NC1CC2CC1C=C2)Nc3ccc4[nH]ccc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A07 compound treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 0.353 0.35669659666908 0.699801790756737 0.4753 0.6641 3064405 Maybridge4_003175 CNc1nc2c(Cl)cc(Cl)cc2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A08 compound treatment -0.714 -0.725 -1.63 0.0 -0.0106 -0.02 -0.169 -0.16530340333092 -0.324308162032958 -1.1453 -0.6872 3064407 Maybridge4_003176 CC(C)OC(=S)Nc1cccc(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A09 compound treatment 0.467 0.456 1.03 0.25 0.239 0.56 0.311 0.31469659666908 0.617402139382853 1.2748 0.9626 3178265 Maybridge4_003177 CCN(C(=O)c1cnccc1C(F)(F)F)c2c(C)cccc2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A10 compound treatment 0.286 0.275 0.62 0.364 0.353 0.83 0.123 0.12669659666908 0.248565604661661 0.9812 0.9203 1316937 Maybridge4_003178 Cc1ccc(C)c(COc2ccc(C)nc2NC(=S)NCc3ccccc3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A11 compound treatment 0.214 0.203 0.46 0.083 0.0724 0.17 0.173 0.17669659666908 0.346660427725808 0.5625 0.9398 3064408 Maybridge4_003179 CC1(C)ONC(=O)N(C1=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A12 compound treatment 0.286 0.275 0.62 0.583 0.572 1.35 0.236 0.23969659666908 0.470259904786633 1.4066 0.9045 1490878 Maybridge4_003180 COc1ccccc1C2CCN(CC2)C(=O)c3cccnc3Sc4ccc(C)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A13 compound treatment -0.692 -0.703 -1.58 -0.231 -0.242 -0.57 0.021 0.0246965966690804 0.0484521656108008 -1.2152 -0.7214 3064412 Maybridge4_003181 FC(F)(F)c1cccc(c1)n2c(noc2=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A14 compound treatment 0.583 0.572 1.29 0.727 0.716 1.69 0.861 0.86469659666908 1.69644519308847 2.6966 0.9927 1158023 Maybridge4_003182 Sc1nnc(CSCc2cccc3ccccc23)n1C4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A15 compound treatment -0.273 -0.284 -0.64 -0.1 -0.111 -0.26 -0.389 -0.38530340333092 -0.755925383515204 -0.9564 -0.9337 3064413 Maybridge4_003183 Brc1ccc(cc1)C(=O)CSc2nc(c3cccs3)c(C#N)c(=O)[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A16 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.042 -0.0383034033309196 -0.0751473114500244 0.0461 0.2346 1059941 Maybridge4_003184 OC(=O)c1cc2cc(Cl)ccc2oc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A17 compound treatment 0.182 0.171 0.39 0.069 0.0584 0.14 0.215 0.21869659666908 0.429060079099691 0.5494 0.927 3178266 Maybridge4_003185 Cc1cc(C)cc(Sc2ccc3nnc(c4ccccc4)n3n2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A18 compound treatment 0.0 -0.0112 -0.03 0.615 0.604 1.42 1.898 1.90169659666908 2.61822660671183 2.318 0.778 3178267 Maybridge4_003186 CC(C)c1ccc(/C=C/2\CSc3ccccc3C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A19 compound treatment -0.231 -0.242 -0.55 0.333 0.322 0.76 0.105 0.10869659666908 0.213251468358568 0.2459 0.2565 3064415 Maybridge4_003187 Cc1cc(Cc2ccc(Cl)cc2)c(=O)[nH]n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A20 compound treatment 0.154 0.143 0.32 -0.462 -0.473 -1.11 -0.247 -0.24330340333092 -0.477336086013027 -0.7316 -0.5843 3178268 Maybridge4_003188 O=C(/C=C\1/Nc2ccccc2OC1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A21 compound treatment -0.231 -0.242 -0.55 -0.636 -0.647 -1.52 -0.284 -0.28030340333092 -0.549926255080496 -1.5109 -0.8851 3064418 Maybridge4_003189 CCOC(=O)CSc1nc2cccnc2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A22 compound treatment -0.786 -0.797 -1.8 -0.545 -0.556 -1.31 -0.714 -0.71030340333092 -1.39354173343216 -2.5966 -0.99 3178269 Maybridge4_003190 COc1ccc(cc1)C2=Nc3ccccc3SC(C2)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A23 mock treatment 0.188 0.177 0.4 -0.091 -0.102 -0.24 0.204 0.20769659666908 0.407479218025579 0.3274 0.5297 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 A24 mock treatment -0.071 -0.0822 -0.19 0.083 0.0724 0.17 -0.035 -0.0313034033309196 -0.0614140362210438 -0.044 -0.17 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B01 compound treatment -0.857 -0.868 -1.96 -0.733 -0.744 -1.75 -1.569 -1.56530340333092 -3.07096320782907 -3.9128 -0.9686 1225177 Maybridge4_003191 CCOC(=O)c1c(C)c(=O)oc2n(nc(O)c12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B02 compound treatment 0.308 0.297 0.67 0.25 0.239 0.56 0.27 0.27369659666908 0.536964384470253 1.0215 0.9953 1739696 Maybridge4_003192 O=C1N(Cc2ccccc2)S(=O)(=O)c3ccccc3S(=O)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B03 compound treatment 0.167 0.156 0.35 0.273 0.262 0.62 0.374 0.37769659666908 0.741001616443678 0.987 0.9616 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B04 compound treatment 0.143 0.132 0.3 0.167 0.156 0.37 -0.082 -0.0783034033309196 -0.153623169901342 0.2953 0.5938 2101805 Maybridge4_003194 CCC(=O)NC(Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B05 compound treatment 0.2 0.189 0.43 0.2 0.189 0.45 0.058 0.0616965966690804 0.12104233467827 0.5729 0.9123 1443369 Maybridge4_003195 CCc1ccc2oc3nc(N)c(C#N)cc3c(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B06 compound treatment 0.167 0.156 0.35 -0.115 -0.126 -0.3 -0.117 -0.11330340333092 -0.222289546046245 -0.0961 -0.1885 1585673 Maybridge4_003196 CCOC(=O)CCc1ccc(OCc2ccccc2)c(I)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B07 compound treatment 0.2 0.189 0.43 0.222 0.211 0.5 0.297 0.30069659666908 0.589935588924892 0.8735 0.9912 3064452 Maybridge4_003197 CC(=O)OC[C@H]1OC[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B08 compound treatment 0.286 0.275 0.62 0.2 0.189 0.45 0.365 0.36869659666908 0.723344548292132 1.0325 0.982 3178366 Maybridge4_003198 CC1(C)c2ccccc2N3CC(=O)NC31/C=C/c4ccc(F)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B09 compound treatment 0.267 0.256 0.58 -0.143 -0.154 -0.36 -0.519 -0.51530340333092 -1.01097192348199 -0.4594 -0.3769 1005564 Maybridge4_003199 CC(=O)Nc1ccc(cc1)c2ccc(NC(=O)C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B10 compound treatment -0.167 -0.178 -0.4 -0.125 -0.136 -0.32 0.035 0.0386965966690804 0.075918716068762 -0.3722 -0.7179 3178367 Maybridge4_003200 Cc1nn(c(O)c1Cc2c(Cl)cccc2Cl)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B11 compound treatment 0.455 0.444 1.0 0.3 0.289 0.68 0.434 0.43769659666908 0.858715404120655 1.4665 0.9883 1167085 Maybridge4_003201 COc1ccc(CC2CCc3ncc(C)cc3C2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B12 compound treatment -1.471 -1.48 -3.34 -1.4 -1.41 -3.32 -3.381 -3.37730340333092 -6.62591959567376 -7.6702 -0.9436 3178368 Maybridge4_003202 N/N=C(/Cn1nnc(n1)N2CCCCC2)\c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B13 compound treatment 0.231 0.22 0.5 0.385 0.374 0.88 0.455 0.45869659666908 0.899915229807597 1.3142 0.9712 3064453 Maybridge4_003203 S=c1sc2ccccc2n1CCn3c(=S)sc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B14 compound treatment 0.385 0.374 0.84 0.5 0.489 1.15 0.076 0.0796965966690804 0.156356470981362 1.2415 0.865 1238987 Maybridge4_003204 CCCc1c(C)nc(SCC(=O)C(C)(C)C)nc1OC(=O)N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B15 compound treatment -0.083 -0.0942 -0.21 0.091 0.0804 0.19 -0.041 -0.0373034033309196 -0.0731854149887414 -0.0556 -0.1893 3178369 Maybridge4_003205 CC1CN=C(S1)N(CCc2ccccc2)C(=O)Nc3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B16 compound treatment 0.231 0.22 0.5 -0.182 -0.193 -0.45 -0.121 -0.11730340333092 -0.230137131891377 -0.1084 -0.1527 1004236 Maybridge4_003206 Cc1ccccc1NC(=N)NC(=N)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B17 compound treatment -0.467 -0.478 -1.08 -0.533 -0.544 -1.28 -0.831 -0.82730340333092 -1.62308361940226 -2.2977 -0.9859 1381247 Maybridge4_003207 Sc1nnc(CCCc2nnc(S)o2)o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B18 compound treatment 0.5 0.489 1.1 0.036 0.0254 0.06 1.628 1.63169659666908 2.46572871159622 2.0943 0.7753 1184925 Maybridge4_003208 CN(C)C(=O)Oc1nc(SCC(=O)c2ccc(Cl)cc2)nc(C)c1CC(=C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B19 compound treatment -0.846 -0.857 -1.93 -1.2 -1.21 -2.85 -1.324 -1.32030340333092 -2.59029857481475 -4.2552 -0.9879 3064457 Maybridge4_003209 COc1ccccc1C2CCN(CCCOc3ccc(Cl)cc3)CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B20 compound treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 0.319 0.32269659666908 0.633097311073117 0.4874 0.7207 3178370 Maybridge4_003210 CCNC(=S)NCC1CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B21 compound treatment -0.214 -0.225 -0.51 -0.333 -0.344 -0.81 -0.649 -0.64530340333092 -1.26601846344877 -1.4906 -0.9402 1489027 Maybridge4_003211 Oc1c(Cl)c(=O)n(Cc2ccccc2)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B22 compound treatment -0.308 -0.319 -0.72 0.1 0.0894 0.21 0.153 0.15669659666908 0.307422498500149 -0.1164 -0.1437 1250091 Maybridge4_003212 O=C(Nc1ccc(cc1)S(=O)(=O)NC2(CC3CC4CC(C3)C2)C4)C5CC5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B23 mock treatment -0.091 -0.102 -0.23 -0.111 -0.122 -0.29 -0.07 -0.0663034033309196 -0.130080412365947 -0.3732 -0.958 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 B24 mock treatment -0.059 -0.0702 -0.16 -0.067 -0.0776 -0.18 -0.282 -0.27830340333092 -0.54600246215793 -0.5119 -0.8575 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C01 compound treatment -0.071 -0.0822 -0.19 -0.538 -0.549 -1.29 0.437 0.44069659666908 0.864601093504504 -0.3528 -0.2256 3064501 Maybridge4_003213 O=C(Nc1ccccc1)Nc2ccc3nnsc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C02 compound treatment 0.538 0.527 1.19 -0.455 -0.466 -1.1 0.571 0.57469659666908 1.12749521931642 0.7042 0.3575 1507422 Maybridge4_003214 CC(C)(C)c1ccc(OCC(=O)n2ncc(C#N)c2N)c(c1)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C03 compound treatment -0.077 -0.0882 -0.2 -0.273 -0.284 -0.67 -0.564 -0.56030340333092 -1.09925726423972 -1.1346 -0.872 1402640 Maybridge4_003215 COc1ccc(OCCN2C(=O)CNC2=S)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C04 compound treatment -0.182 -0.193 -0.44 -0.1 -0.111 -0.26 -0.197 -0.19330340333092 -0.37924126294888 -0.6205 -0.9798 1499674 Maybridge4_003216 Cc1ccc2N(CCCc2c1)C(=O)CC(=O)N3CCCc4cc(C)ccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C05 compound treatment 0.333 0.322 0.73 0.6 0.589 1.39 0.822 0.82569659666908 1.61993123109844 2.1546 0.9566 3064504 Maybridge4_003217 CC(C)c1ccc(NC(=S)Sc2ccc(F)cc2F)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C06 compound treatment -0.043 -0.0542 -0.12 -0.235 -0.246 -0.58 -0.147 -0.14330340333092 -0.281146439884733 -0.5664 -0.866 1213648 Maybridge4_003218 Cc1ccc(CC(=S)N2CCOCC2)cn1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C07 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 0.098 0.10169659666908 0.199518193129587 -0.0321 -0.1051 3178371 Maybridge4_003219 CCN(C(=O)c1cnccc1C(F)(F)F)c2nc3cc(Cl)ccc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C08 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 0.018 0.0216965966690804 0.042566476226952 0.1961 0.602 1153252 Maybridge4_003220 COc1cc2cc(OCc3c(F)cccc3Cl)nc(C)c2cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C09 compound treatment 0.5 0.489 1.1 0.429 0.418 0.98 0.67 0.67369659666908 1.32172296898343 1.9675 0.9925 3178372 Maybridge4_003221 CSc1cc(c(cn1)C(=O)Nc2c(C)cccc2C)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C10 compound treatment 0.318 0.307 0.69 0.647 0.636 1.5 0.56 0.56369659666908 1.10591435824231 1.9022 0.958 3064507 Maybridge4_003222 CCC/N=c/1\ssc(=O)n1CCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C11 compound treatment 0.615 0.604 1.36 0.692 0.681 1.6 0.767 0.77069659666908 1.51202692572787 2.5843 0.9978 3178373 Maybridge4_003223 COc1nccc(c1C(=O)NC(=O)Nc2c(C)cccc2C)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C12 compound treatment 0.438 0.427 0.96 0.5 0.489 1.15 0.689 0.69269659666908 1.3589990017478 2.0048 0.9903 3064509 Maybridge4_003224 FC(F)(F)c1ccc(NC(=O)CSCc2cccc3ccccc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C13 compound treatment 0.0 -0.0112 -0.03 0.4 0.389 0.92 0.133 0.13669659666908 0.26818456927449 0.6692 0.7008 1304317 Maybridge4_003225 Clc1cccc(c1)c2noc(=O)n2c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C14 compound treatment -0.308 -0.319 -0.72 0.75 0.739 1.74 0.741 0.74469659666908 1.46101761773452 1.4324 0.6011 1154699 Maybridge4_003226 CC(C)COC(=O)c1cn(C2CCCCC2)c3ccccc3c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C15 compound treatment 0.357 0.346 0.78 0.5 0.489 1.15 0.559 0.56269659666908 1.10395246178102 1.7521 0.9869 1407275 Maybridge4_003227 COC(=O)C1c2ccccc2Oc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C16 compound treatment 0.385 0.374 0.84 0.636 0.625 1.47 0.677 0.68069659666908 1.33545624421241 2.107 0.9762 1661086 Maybridge4_003228 COc1ccc(CC2C(=O)OC(C)(C)OC2=O)c(Cl)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C17 compound treatment -0.615 -0.626 -1.41 -0.636 -0.647 -1.52 -1.164 -1.16030340333092 -2.27639514100948 -3.0074 -0.9763 3178374 Maybridge4_003229 CC1=C(Sc2ccccc2N1)C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C18 compound treatment -0.437 -0.448 -1.01 -0.176 -0.187 -0.44 -0.008 -0.00430340333091962 -0.00844283176640442 -0.8415 -0.764 3064548 Maybridge4_003230 O=C1/C(=C/c2c[nH]c3ccccc23)/CSc4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C19 compound treatment -0.091 -0.102 -0.23 0.1 0.0894 0.21 0.036 0.0396965966690804 0.0778806125300449 0.0334 0.104 3178375 Maybridge4_003231 Cc1cc(Cc2cccs2)c(=O)[nH]n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C20 compound treatment 0.467 0.456 1.03 0.071 0.0604 0.14 0.353 0.35669659666908 0.699801790756737 1.0793 0.8626 1550561 Maybridge4_003232 OC(COc1ccc(F)cc1)(c2ccc(Cl)cc2)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C21 compound treatment 0.333 0.322 0.73 -0.071 -0.0816 -0.19 -0.046 -0.0423034033309196 -0.0829948972951561 0.2601 0.3445 1029711 Maybridge4_003233 CCOC(=O)c1cc(=O)c2ccc(OCc3ccccc3)cc2o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C22 compound treatment -0.227 -0.238 -0.54 0.16 0.149 0.35 0.385 0.38869659666908 0.762582477517791 0.3333 0.3344 3178376 Maybridge4_003234 Oc1ccc(cc1)C2CC(=Nc3ccccc3S2)c4ccccc4O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C23 mock treatment 0.0 -0.0112 -0.03 0.231 0.22 0.52 -0.251 -0.24730340333092 -0.485183671858159 0.0047 0.0066 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 C24 mock treatment -0.125 -0.136 -0.31 -0.143 -0.154 -0.36 -4.02 -4.01630340333092 -7.87957143443356 -4.9351 -0.6252 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D01 compound treatment -0.278 -0.289 -0.65 -0.5 -0.511 -1.2 -1.451 -1.44730340333092 -2.83945942539769 -2.7092 -0.8597 1653141 Maybridge4_003235 Nc1cc(=O)[nH]c(=O)n1c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D02 compound treatment 1.105 1.09 2.35 -0.8 -0.811 -1.91 0.727 0.73069659666908 1.43355106727656 1.082 0.3233 3178377 Maybridge4_003236 CNS(=O)(=O)c1ccc(cc1S(=O)c2ccccc2C(=O)O)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D03 compound treatment -0.067 -0.0782 -0.18 0.5 0.489 1.15 0.106 0.10969659666908 0.215213364819851 0.6873 0.5802 1915933 Maybridge4_003237 COC(=O)Nc1nc2cc(ccc2[nH]1)c3n[nH]c(=O)c4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D04 compound treatment 0.214 0.203 0.46 0.0 -0.0106 -0.02 -0.067 -0.0633034033309196 -0.124194722982098 0.1779 0.3749 1252966 Maybridge4_003238 Oc1c(c2ccccc2)c(=O)[nH]c3ccc(F)cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D05 compound treatment 0.0 -0.0112 -0.03 -0.125 -0.136 -0.32 -0.027 -0.0233034033309196 -0.0457188645307803 -0.2251 -0.6964 3178378 Maybridge4_003239 Brc1ccc(cc1)C(=O)Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D06 compound treatment 0.643 0.632 1.42 0.474 0.463 1.09 0.646 0.64969659666908 1.27463745391264 2.1876 0.9942 3064551 Maybridge4_003240 CCN1C(=O)N(CC)C(=O)C(=Cc2c(O)n(CC)c(=O)n(CC)c2=O)C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D07 compound treatment 0.091 0.0798 0.18 0.214 0.203 0.48 0.0 0.00369659666908038 0.0072523399238591 0.3844 0.7517 3178379 Maybridge4_003241 CC(=O)O[C@@H]1CO[C@@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)c2nc3ccccc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D08 compound treatment 0.4 0.389 0.88 1.867 1.86 3.1 1.78 1.78369659666908 2.55487254439219 3.7687 0.9172 3178380 Maybridge4_003242 CC1(C)c2ccccc2N3CC(=O)NC31/C=C/c4ccc(cc4)N5CCOCC5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D09 compound treatment -0.389 -0.4 -0.9 -0.667 -0.678 -1.59 -0.597 -0.59330340333092 -1.16399984746206 -2.1131 -0.9737 1190502 Maybridge4_003243 Clc1ccc2n(CN3CCCCC3)c4ccc(Cl)cc4c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D10 compound treatment 0.6 0.589 1.33 0.765 0.754 1.77 0.734 0.73769659666908 1.44728434250554 2.6265 0.9923 3064581 Maybridge4_003244 CNC(=S)Nc1cc(Cl)cc(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D11 compound treatment 0.111 0.0998 0.23 -0.067 -0.0776 -0.18 -0.011 -0.00730340333091962 -0.0143285211502532 0.0163 0.0561 1208488 Maybridge4_003245 OC(=O)CCC1CCCCCCCCCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D12 compound treatment 0.389 0.378 0.85 0.857 0.846 1.99 1.461 1.46469659666908 2.35635075421458 3.0017 0.9379 3064582 Maybridge4_003246 O/N=C(/Cn1nnc(n1)N2CCCC2)\c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D13 compound treatment -0.2 -0.211 -0.48 -0.368 -0.379 -0.89 -0.158 -0.15430340333092 -0.302727300958845 -0.9638 -0.9142 3064584 Maybridge4_003247 C([n+]1ccccc1)[n+]2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D14 compound treatment 0.353 0.342 0.77 -0.222 -0.233 -0.55 0.648 0.65169659666908 1.2785612468352 0.8671 0.5454 3178381 Maybridge4_003248 Cc1nc(SCC(=O)C(C)(C)C)nc(O)c1Cc2c(Cl)cccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D15 compound treatment 1.071 1.06 2.31 2.786 2.78 3.55 2.181 2.18469659666908 2.75280582358552 4.9751 0.9843 3178382 Maybridge4_003249 CC(N(C(=O)Nc1ccc(Cl)cc1)C2=NCC(C)S2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D16 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.057 -0.0533034033309196 -0.104575758369268 -0.0893 -0.8087 3064586 Maybridge4_003250 CC(C)(C)c1cs/c(=N\c2ccc(F)cc2F)/o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D17 compound treatment 0.938 0.927 2.09 0.933 0.922 2.17 1.044 1.04769659666908 2.01299465295082 3.6212 0.9995 3178383 Maybridge4_003251 C(CCc1nnc(SCc2ccccc2)o1)Cc3nnc(SCc4ccccc4)o3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D18 compound treatment -1.2 -1.21 -2.73 -1.0 -1.01 -2.38 -1.273 -1.26930340333092 -2.49024185528932 -4.3865 -0.9983 3064589 Maybridge4_003252 FC(F)(F)c1ccc(Cl)c(Nc2ncnc(n2)n3cccc3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D19 compound treatment -0.143 -0.154 -0.35 -0.077 -0.0876 -0.21 0.244 0.24769659666908 0.485955076476896 -0.039 -0.0618 1521138 Maybridge4_003253 COc1ccc(CCNC(=O)C2CCCCC2)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D20 compound treatment -0.5 -0.511 -1.15 -0.556 -0.567 -1.33 -0.644 -0.64030340333092 -1.25620898114235 -2.16 -0.9982 2078178 Maybridge4_003254 CC(C)[n+]1c(C)csc1Nc2ccc(F)c(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D21 compound treatment 0.353 0.342 0.77 0.533 0.522 1.23 0.082 0.0856965966690804 0.16812784974906 1.2515 0.857 1308049 Maybridge4_003255 O=c1cc(NCc2ccccc2)[nH]nc1c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D22 compound treatment -0.333 -0.344 -0.78 -0.05 -0.0606 -0.14 -0.468 -0.46430340333092 -0.910915203956556 -1.0561 -0.8765 3178478 Maybridge4_003256 CCCC1=NNC(=O)C1Cc2c(Cl)cccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D23 mock treatment 0.056 0.0448 0.1 0.071 0.0604 0.14 0.05 0.0536965966690804 0.105347162988006 0.2012 0.9876 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 D24 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.012 -0.00830340333091962 -0.0162904176115362 -0.0383 -0.983 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E01 compound treatment 0.692 0.681 1.53 0.636 0.625 1.47 1.197 1.20069659666908 2.15282361736156 2.9784 0.9844 3064592 Maybridge4_003257 CSC1=NCC(=O)N1Cc2cccc(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E02 compound treatment 0.154 0.143 0.32 0.1 0.0894 0.21 0.15 0.15369659666908 0.3015368091163 0.4814 0.9851 1522772 Maybridge4_003258 CCCCc1cc(C)c2ncc(C(=O)O)c(O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E03 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.182 -0.17830340333092 -0.349812816029636 -0.3493 -0.8325 1340715 Maybridge4_003259 CC(C)NC(=O)N(Cc1cccs1)Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E04 compound treatment -0.091 -0.102 -0.23 0.05 0.0394 0.09 1.384 1.38769659666908 2.30124468584054 1.2492 0.5397 1280280 Maybridge4_003260 Oc1c(c2ccccc2)c(=O)n3c4ccccc4c5cccc1c53 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E05 compound treatment 0.182 0.171 0.39 -0.071 -0.0816 -0.19 1.082 1.08569659666908 2.04948525559693 1.2948 0.6183 3178479 Maybridge4_003261 COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)c3CS(=O)(=O)CCc3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E06 compound treatment 0.5 0.489 1.1 0.364 0.353 0.83 0.445 0.44869659666908 0.880296265194767 1.6244 0.9922 1428973 Maybridge4_003262 COC(=O)C1=C(C)NC(=O)CC1c2ccccc2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E07 compound treatment 0.25 0.239 0.54 -0.2 -0.211 -0.5 -0.05 -0.0463034033309196 -0.0908424831402879 -0.0277 -0.0375 3178480 Maybridge4_003263 CSc1nc(nc(N)c1C#N)c2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E08 compound treatment 0.231 0.22 0.5 0.0 -0.0106 -0.02 0.592 0.59569659666908 1.16869504500336 0.9464 0.7454 1476870 Maybridge4_003264 COc1ccc2n(C3CC3)c(C)c(C(=O)ON4C(=O)CCC4=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E09 compound treatment 0.154 0.143 0.32 0.3 0.289 0.68 0.524 0.52769659666908 1.03528608563612 1.1767 0.9191 3178481 Maybridge4_003265 Cc1cccc(C)c1NC(=O)c2cnc(NC3CCCCC3)cc2C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E10 compound treatment 0.154 0.143 0.32 0.182 0.171 0.4 0.12 0.12369659666908 0.242679915277812 0.5588 0.98 3063905 Maybridge4_003266 FC(F)(F)c1cc(Cl)c2ncc(nc2c1)c3ccc(Br)s3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E11 compound treatment 0.231 0.22 0.5 -0.364 -0.375 -0.88 -0.082 -0.0783034033309196 -0.153623169901342 -0.3114 -0.3045 3178482 Maybridge4_003267 FC(F)(F)c1ccc(nc1)S(=O)(=O)/C(=C/c2ccsc2)/C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E12 compound treatment 0.5 0.489 1.1 0.462 0.451 1.06 0.622 0.62569659666908 1.22755193884185 1.958 0.9981 1329285 Maybridge4_003268 CC(C)C1CCC(C)CC1NCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E13 compound treatment 0.333 0.322 0.73 0.364 0.353 0.83 0.145 0.14869659666908 0.291727326809885 1.0673 0.9351 3063910 Maybridge4_003269 COc1ccccc1c2nn(c3cccc(n3)C(F)(F)F)c(=O)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E14 compound treatment 0.25 0.239 0.54 0.056 0.0454 0.11 -0.121 -0.11730340333092 -0.230137131891377 0.2396 0.4026 1482860 Maybridge4_003270 COc1ccc(Oc2ncccc2NC(=O)c3ccc(OC)cc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E15 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 -0.193 -0.18930340333092 -0.371393677103748 0.0283 0.0487 1317058 Maybridge4_003271 COc1ccc(CNc2nc(c3cccs3)c(C#N)c(=O)n2C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E16 compound treatment -0.545 -0.556 -1.25 -0.133 -0.144 -0.34 -1.07 -1.06630340333092 -2.09197687364889 -2.1266 -0.8637 3063941 Maybridge4_003272 Cc1n[nH]c(=S)n1/N=C\c2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E17 compound treatment 0.364 0.353 0.8 -0.179 -0.19 -0.45 0.883 0.88669659666908 1.73960691523669 1.206 0.614 1597311 Maybridge4_003273 CCOC(CNc1ccc2nnc(c3ccccc3)n2n1)OCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E18 compound treatment 0.077 0.0658 0.15 0.444 0.433 1.02 0.216 0.21969659666908 0.431021975560974 0.9232 0.8266 3063945 Maybridge4_003274 O=C1/C(=C\c2c[nH]c3ccccc23)/C(Oc4ccccc14)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E19 compound treatment 0.182 0.171 0.39 0.3 0.289 0.68 0.136 0.13969659666908 0.274070258658339 0.7736 0.9334 3178483 Maybridge4_003275 Cc1cc(Cc2ccc(cc2)C(F)(F)F)c(=O)[nH]n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E20 compound treatment 0.154 0.143 0.32 0.111 0.1 0.24 0.316 0.31969659666908 0.627211621689268 0.6844 0.9204 1460994 Maybridge4_003276 CN(C)CCC(O)(CCc1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E21 compound treatment -0.133 -0.144 -0.32 0.1 0.0894 0.21 0.191 0.19469659666908 0.381974564028901 0.1544 0.2838 3063949 Maybridge4_003277 CN(C)/C=N/c1nnc(Sc2ccnc3cc(Cl)ccc23)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E22 compound treatment 0.077 0.0658 0.15 -0.3 -0.311 -0.73 -0.165 -0.16130340333092 -0.316460576187826 -0.5189 -0.6406 1708827 Maybridge4_003278 CCOC(=O)COc1ccc(cc1)C2=Nc3ccccc3NC(C2)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E23 mock treatment -0.071 -0.0822 -0.19 0.182 0.171 0.4 0.086 0.0896965966690804 0.175975435594192 0.2275 0.4765 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 E24 mock treatment -0.071 -0.0822 -0.19 -0.385 -0.396 -0.93 0.0 0.00369659666908038 0.0072523399238591 -0.64 -0.6745 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F01 compound treatment 0.778 0.767 1.73 0.5 0.489 1.15 0.779 0.78269659666908 1.53556968326327 2.5492 0.987 3063951 Maybridge4_003279 Brc1ccc(cc1)C(=O)C2C(=O)OC(=CC2=O)c3ccc(Br)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F02 compound treatment 0.25 0.239 0.54 0.25 0.239 0.56 -0.098 -0.0943034033309196 -0.185013513281869 0.5292 0.6608 1535413 Maybridge4_003280 CN1CCN(CCN2C(=O)c3ccccc3Sc4cc(Cl)ccc4S2(=O)=O)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F03 compound treatment 0.167 0.156 0.35 0.182 0.171 0.4 0.248 0.25169659666908 0.493802662322028 0.7207 0.9901 1134402 Maybridge4_003281 O=S(=O)(N(CCC#N)C1CCCCC1)c2cccc3nsnc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F04 compound treatment -0.385 -0.396 -0.89 -0.273 -0.284 -0.67 -0.248 -0.24430340333092 -0.47929798247431 -1.1775 -0.9704 3178484 Maybridge4_003282 Cc1ccccc1/C=C/c2c[nH]c3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F05 compound treatment 0.083 0.0718 0.16 0.083 0.0724 0.17 0.056 0.0596965966690804 0.117118541755704 0.2595 0.9881 3063955 Maybridge4_003283 OC(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F06 compound treatment 0.067 0.0558 0.13 0.0 -0.0106 -0.02 0.204 0.20769659666908 0.407479218025579 0.2935 0.6871 1062519 Maybridge4_003284 O=C(C1CCCCC1=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F07 compound treatment 0.231 0.22 0.5 0.0 -0.0106 -0.02 0.294 0.29769659666908 0.584049899541043 0.6089 0.7946 3178485 Maybridge4_003285 O=C(OC[C@H]1O[C@@H](C#N)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F08 compound treatment 0.364 0.353 0.8 0.111 0.1 0.24 0.035 0.0386965966690804 0.075918716068762 0.6394 0.7675 1658235 Maybridge4_003286 CC1(C)c2ccccc2N(CCC(=O)N)C31Oc4ccc5ccccc5c4C=C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F09 compound treatment 0.786 0.775 1.75 0.333 0.322 0.76 0.352 0.35569659666908 0.697839894295454 1.8491 0.9118 1416171 Maybridge4_003287 OC(CN1CCNCC1)Cn2c3ccc(Br)cc3c4cc(Br)ccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F10 compound treatment -0.077 -0.0882 -0.2 -0.1 -0.111 -0.26 0.131 0.13469659666908 0.264260776351924 -0.1124 -0.2671 1438412 Maybridge4_003288 O=C(Cn1nnc(n1)N2CCOCC2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F11 compound treatment 0.182 0.171 0.39 0.222 0.211 0.5 0.111 0.11469659666908 0.225022847126265 0.6394 0.9571 3178486 Maybridge4_003289 COc1cc(COC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(OC)c1.C1CCC(CC1)NC2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F12 compound treatment 0.533 0.522 1.18 0.5 0.489 1.15 -0.321 -0.31730340333092 -0.622516424147964 0.9844 0.5594 1614817 Maybridge4_003290 COc1ccc(CCNC(=S)NC2CC2)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F13 compound treatment -0.5 -0.511 -1.15 0.583 0.572 1.35 0.977 0.98069659666908 1.92402518259729 1.2231 0.4676 3178487 Maybridge4_003291 CCN1/C(=C\C(=S)Nc2ccccc2)/Sc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F14 compound treatment -0.923 -0.934 -2.11 0.25 0.239 0.56 0.307 0.31069659666908 0.609554553537721 -0.5386 -0.238 1593331 Maybridge4_003292 CC(C)(C)C(=O)Cn1nnc(n1)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F15 compound treatment -0.583 -0.594 -1.34 -0.2 -0.211 -0.5 -0.417 -0.41330340333092 -0.810858484431127 -1.5274 -0.9301 3063998 Maybridge4_003293 CC1=[N+](C)c2cc(ccc2C1(C)C)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F16 compound treatment -1.2 -1.21 -2.73 -1.154 -1.16 -2.74 -1.403 -1.39930340333092 -2.74528839525611 -4.7429 -1.0 3178488 Maybridge4_003294 Fc1ccc(NC(=S)Nc2cc(ccc2N3CCCC3)C(F)(F)F)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F17 compound treatment 0.5 0.489 1.1 0.1 0.0894 0.21 0.084 0.0876965966690804 0.172051642671626 0.8569 0.7551 1142281 Maybridge4_003295 CN1C(=C(C(NC1=O)c2ccccc2)C(=O)OCc3ccccc3)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F18 compound treatment 0.5 0.489 1.1 0.465 0.454 1.07 0.908 0.91169659666908 1.78865432676877 2.286 0.9698 1704243 Maybridge4_003296 COCc1cc(O)n2nc(Nc3cc(Cl)ccc3C)nc2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F19 compound treatment 0.2 0.189 0.43 0.222 0.211 0.5 0.152 0.15569659666908 0.305460602038866 0.7092 0.9818 1313602 Maybridge4_003297 O=c1cc(NCc2ccccc2)n(c3ccccc3)c(=O)n1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F20 compound treatment 0.3 0.289 0.65 0.222 0.211 0.5 0.276 0.27969659666908 0.54873576323795 0.9798 0.9937 1473392 Maybridge4_003298 CCN(CC)C(=O)Sc1nc2ccccc2c(=O)n1CC3CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F21 compound treatment 0.5 0.489 1.1 0.091 0.0804 0.19 0.146 0.14969659666908 0.293689223271168 0.9149 0.7915 1547311 Maybridge4_003299 OC(=O)C1(C2C3C14)C5C2CCC3C45C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F22 compound treatment -0.417 -0.428 -0.97 0.0 -0.0106 -0.02 0.172 0.17569659666908 0.344698531264525 -0.3726 -0.3634 3064002 Maybridge4_003300 CCCc1cc(=O)oc2cc(OC(=O)/C=C/c3cccs3)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F23 mock treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.148 -0.14430340333092 -0.283108336346016 -0.3108 -0.8496 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 F24 mock treatment 0.067 0.0558 0.13 0.077 0.0664 0.16 0.263 0.26669659666908 0.523231109241272 0.4649 0.8297 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G01 compound treatment 0.571 0.56 1.26 0.267 0.256 0.6 0.333 0.33669659666908 0.660563861531078 1.4582 0.9427 1507436 Maybridge4_003301 Cc1cc(no1)N(Cc2cccc(Cl)c2Cl)C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G02 compound treatment 0.357 0.346 0.78 0.769 0.758 1.78 0.005 0.00869659666908038 0.0170618222302738 1.49 0.7652 1593004 Maybridge4_003302 O=c1ccc(n[nH]1)c2ccncc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G03 compound treatment -0.538 -0.549 -1.24 -0.455 -0.466 -1.1 -0.716 -0.71230340333092 -1.39746552635473 -2.1539 -0.9951 3178489 Maybridge4_003303 CSC1=N/C(=C\c2ccccc2Cl)/C(=O)N1N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G04 compound treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 0.157 0.16069659666908 0.315270084345281 0.0529 0.1416 3178490 Maybridge4_003304 COc1ccc(C/N=C(\C)/c2c(O)c3ccccc3n(C)c2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G05 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.281 0.28469659666908 0.558545245544365 0.2936 0.5245 3064042 Maybridge4_003305 CCN(C(=O)c1cnccc1C(F)(F)F)c2ccc(Cl)cc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G06 compound treatment 0.308 0.297 0.67 0.077 0.0664 0.16 0.089 0.0926965966690804 0.181861124978041 0.5815 0.8182 1261792 Maybridge4_003306 Cc1ccc(Oc2ncccc2NC(=O)C(=S)NCc3ccccc3)c4CCCc41 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G07 compound treatment 0.091 0.0798 0.18 0.3 0.289 0.68 0.351 0.35469659666908 0.695877997834171 0.8987 0.9078 3064045 Maybridge4_003307 Cc1nc(c2nnc(o2)c3ccccc3)c(o1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G08 compound treatment -0.357 -0.368 -0.83 -0.615 -0.626 -1.47 -0.42 -0.41630340333092 -0.816744173814975 -1.8003 -0.9594 3178491 Maybridge4_003308 COc1ccc(cc1OC2CCCC2)C3CC(=O)NN3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G09 compound treatment 0.286 0.275 0.62 0.357 0.346 0.81 0.059 0.0626965966690804 0.123004231139553 0.8992 0.8721 3064046 Maybridge4_003309 CNC(=O)NC(=O)c1cnccc1C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G10 compound treatment -0.143 -0.154 -0.35 0.286 0.275 0.65 0.136 0.13969659666908 0.274070258658339 0.3317 0.4227 1193128 Maybridge4_003310 Cc1c(OCc2ccc(Cl)cc2Cl)ccc3C(=O)CC(C)(C)Oc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G11 compound treatment -2.176 -2.19 -4.93 -1.778 -1.79 -4.21 -2.739 -2.73530340333092 -5.36638206753011 -8.3739 -0.9952 3064048 Maybridge4_003311 COC(=O)c1cnc(Oc2c(Cl)cc(N)cc2Cl)cc1C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G12 compound treatment 0.5 0.489 1.1 0.643 0.632 1.49 0.957 0.96069659666908 1.88478725337163 2.5833 0.9778 1126959 Maybridge4_003312 COc1ccccc1C2CCN(CC2)C(=O)CSCc3cccc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G13 compound treatment 0.231 0.22 0.5 0.75 0.739 1.74 0.588 0.59169659666908 1.16084745915823 1.9606 0.9123 3064052 Maybridge4_003313 COc1cccc(OC)c1CN(C)C(=O)c2cnc(Oc3ccccc3)cc2C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G14 compound treatment -0.5 -0.511 -1.15 -0.214 -0.225 -0.53 -0.495 -0.49130340333092 -0.963886408411196 -1.5268 -0.9588 1245694 Maybridge4_003314 NNC(=O)Cn1c2ccccc2c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G15 compound treatment 0.231 0.22 0.5 0.417 0.406 0.96 0.823 0.82669659666908 1.62189312755972 1.7745 0.9115 3064053 Maybridge4_003315 CC1CC(=O)NN=C1c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G16 compound treatment 0.333 0.322 0.73 0.273 0.262 0.62 0.25 0.25369659666908 0.497726455244594 1.0626 0.9887 3178582 Maybridge4_003316 COc1cc(/C=N\n2cn[nH]c2=S)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G17 compound treatment 0.063 0.0518 0.12 0.563 0.552 1.3 0.614 0.61769659666908 1.21185676715158 1.5174 0.8521 1565631 Maybridge4_003317 CSc1nc2cccc(F)c2c(=O)n1c3ccc(C)c(C)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G18 compound treatment 0.071 0.0598 0.13 0.188 0.177 0.42 0.499 0.50269659666908 0.986238674104046 0.8882 0.8229 1496711 Maybridge4_003318 Cc1ccccc1NC(=O)COc2ccc3C(=O)CC(C)(C)Oc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G19 compound treatment -0.091 -0.102 -0.23 0.3 0.289 0.68 0.168 0.17169659666908 0.336850945419393 0.4546 0.5727 3178583 Maybridge4_003319 CCc1nc(S)[nH]c(=O)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G20 compound treatment 0.077 0.0658 0.15 -0.538 -0.549 -1.29 0.385 0.38869659666908 0.762582477517791 -0.2191 -0.1455 1520911 Maybridge4_003320 O=C1CC(Sc2ccccc2N1)c3coc4ccccc4c3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G21 compound treatment 0.733 0.722 1.63 0.846 0.835 1.97 0.641 0.64469659666908 1.26482797160622 2.8043 0.9848 1387364 Maybridge4_003321 CC(=O)N1CCc2cc(NC(=S)Nc3ccccc3Cl)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G22 compound treatment 0.286 0.275 0.62 -0.588 -0.599 -1.41 0.278 0.28169659666908 0.552659556160516 -0.1363 -0.0834 1175310 Maybridge4_003322 O=C(COc1ccc(cc1)C2=Nc3ccccc3NC(C2)c4ccccc4)Nc5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G23 mock treatment 0.176 0.165 0.37 0.176 0.165 0.39 0.106 0.10969659666908 0.215213364819851 0.5634 0.9723 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 G24 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.131 -0.12730340333092 -0.249756096504206 -0.1731 -0.6863 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H01 compound treatment 0.958 0.947 2.13 0.3 0.289 0.68 0.603 0.60669659666908 1.19027590607747 2.3125 0.9116 3064847 Maybridge4_003323 N=C(NC(=S)Nc1ccccc1)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H02 compound treatment 0.353 0.342 0.77 0.235 0.224 0.53 0.275 0.27869659666908 0.546773866776668 1.0653 0.9843 1265943 Maybridge4_003324 Oc1cc(c2ccc(F)cc2)n(c3ccccc3)c(=O)c1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H03 compound treatment -0.2 -0.211 -0.48 -0.6 -0.611 -1.44 -0.368 -0.36430340333092 -0.714725557828263 -1.5168 -0.9063 1493327 Maybridge4_003325 CC(C)c1c(Br)c(=O)oc2c3CCCN4CCCc(cc12)c43 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H04 compound treatment 1.0 0.989 2.23 1.286 1.28 2.64 1.115 1.11869659666908 2.08019431795698 4.012 0.9948 1020946 Maybridge4_003326 NC(=O)NCCc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H05 compound treatment 0.467 0.456 1.03 1.929 1.92 3.14 2.273 2.27669659666908 2.7920373463847 4.0153 0.929 3064848 Maybridge4_003327 C/C(=N/O)/CC(c1ccccc1)c2c(O)c3ccccc3oc2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H06 compound treatment 0.625 0.614 1.38 0.118 0.107 0.25 0.666 0.66969659666908 1.3138753831383 1.7033 0.885 1378346 Maybridge4_003328 Cn1c(=O)n(C)c2ncn(CC(O)COc3ccccc3)c2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H07 compound treatment 0.286 0.275 0.62 0.462 0.451 1.06 0.558 0.56169659666908 1.10199056531974 1.607 0.9733 3064849 Maybridge4_003329 CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H08 compound treatment -0.556 -0.567 -1.28 -0.474 -0.485 -1.14 -0.734 -0.73030340333092 -1.43277966265782 -2.2235 -0.9957 1554777 Maybridge4_003330 CCn1c2C(=O)CCCc2c3cc(OCc4ccccc4)ccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H09 compound treatment 0.95 0.939 2.12 0.783 0.772 1.82 -0.315 -0.31130340333092 -0.610745045380267 1.9183 0.6718 3064850 Maybridge4_003331 OC1=C(C(=O)c2ccccc12)c3ccc(I)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H10 compound treatment 0.471 0.46 1.04 0.588 0.577 1.36 0.396 0.39969659666908 0.784163338591903 1.8354 0.9763 3178584 Maybridge4_003332 FC(F)(F)c1cccc(c1)n2c(S)nnc2Cn3nnc(n3)N4CCOCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H11 compound treatment 0.056 0.0448 0.1 0.0 -0.0106 -0.02 0.075 0.0786965966690804 0.15439457452008 0.1331 0.7149 1668484 Maybridge4_003333 Fc1ccc(cc1)N(C(=O)C2(CC3CC4CC(C3)C2)C4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H12 compound treatment -0.267 -0.278 -0.63 -0.071 -0.0816 -0.19 -0.134 -0.13030340333092 -0.255641785888055 -0.6204 -0.8815 3064851 Maybridge4_003334 COc1ccc(CCN/2C(=O)CS\C2=N/C3CC3)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H13 compound treatment 0.864 0.853 1.92 0.421 0.41 0.97 2.445 2.44869659666908 2.86033677792891 3.3187 0.9273 1561039 Maybridge4_003335 O=c1[nH]c2ccccc2c(=O)n1CCSc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H14 compound treatment 0.944 0.933 2.1 3.111 3.1 3.67 2.844 2.84769659666908 2.99761978496811 5.0645 0.9767 3064852 Maybridge4_003336 CC/N=C(/Nc1ccc(cc1)C(C)(C)C)\SCC2CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H15 compound treatment -0.267 -0.278 -0.63 -0.429 -0.44 -1.03 -0.085 -0.0813034033309196 -0.159508859285191 -1.0511 -0.8617 1155855 Maybridge4_003337 Oc1c(O)c(CN2CCCCC2)c3ccccc3c1CN4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H16 compound treatment 0.214 0.203 0.46 0.467 0.456 1.07 0.602 0.60569659666908 1.18831400961619 1.5699 0.9426 3064853 Maybridge4_003338 COC(=O)c1cccc(NC(=N)NC(=N)N)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H17 compound treatment 0.133 0.122 0.27 0.286 0.275 0.65 0.508 0.51169659666908 1.00389574225559 1.1122 0.9072 3178585 Maybridge4_003339 Clc1ccc(cc1)S(=O)(=O)C2=CC34CCCC4(C2)C=C(C3)S(=O)(=O)c5ccc(Cl)cc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H18 compound treatment -0.6 -0.611 -1.38 -0.162 -0.173 -0.41 -0.044 -0.0403034033309196 -0.0790711043725902 -1.0754 -0.7477 3064854 Maybridge4_003340 CC(=C)CC1C(=NNC1=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H19 compound treatment 0.4 0.389 0.88 0.231 0.22 0.52 0.054 0.0576965966690804 0.113194748833138 0.8707 0.8498 3178586 Maybridge4_003341 CC1(C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O1)n3cnc4c(N)ncnc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H20 compound treatment 0.684 0.673 1.52 0.45 0.439 1.03 1.695 1.69869659666908 2.50614324871413 2.9193 0.9398 3064855 Maybridge4_003342 Clc1ccc(NC(=S)NCC2CC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H21 compound treatment 0.278 0.267 0.6 0.556 0.545 1.28 0.622 0.62569659666908 1.22755193884185 1.7968 0.9584 1331091 Maybridge4_003343 CN(C)CCNc1cc(nc2ccccc12)c3cccnc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H22 compound treatment 0.412 0.401 0.9 0.733 0.722 1.7 1.034 1.03769659666908 2.00318330235092 2.6594 0.9573 1734961 Maybridge4_003344 CCCc1c(Cc2c(F)cccc2Cl)c(=O)oc3cc(O)ccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H23 mock treatment 0.053 0.0418 0.09 0.0 -0.0106 -0.02 -0.08 -0.0763034033309196 -0.149699376978776 -0.0464 -0.2595 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 H24 mock treatment 0.158 0.147 0.33 0.133 0.122 0.29 0.052 0.0556965966690804 0.109270955910572 0.4204 0.9299 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I01 compound treatment 0.0 -0.0112 -0.03 -0.333 -0.344 -0.81 -0.021 -0.0173034033309196 -0.0339474857630826 -0.5008 -0.6187 3178587 Maybridge4_003345 CC(C)(C)C(=O)OCc1nc(cs1)c2ccc(cc2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I02 compound treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 0.201 0.20469659666908 0.40159352864173 0.3537 0.7581 1626253 Maybridge4_003346 CSc1c(C#N)c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I03 compound treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 -0.124 -0.12030340333092 -0.236022821275225 -0.0144 -0.0431 1244996 Maybridge4_003347 CCNC(=O)N(Cc1ccccc1)Cc2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I04 compound treatment 0.0 -0.0112 -0.03 0.154 0.143 0.34 -0.214 -0.21030340333092 -0.41259350279069 -0.058 -0.1086 1073759 Maybridge4_003348 CSc1ncc(Br)c(n1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I05 compound treatment 0.455 0.444 1.0 0.255 0.244 0.57 0.568 0.57169659666908 1.12160952993257 1.5571 0.9677 3178588 Maybridge4_003349 CC(C)(C)NC(=O)Nc1cnccc1C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I06 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.169 0.17269659666908 0.338812841880676 0.2747 0.73 3064856 Maybridge4_003350 CCOC(=O)CC1=Nn2c(nnc2SC1)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I07 compound treatment -0.182 -0.193 -0.44 -0.111 -0.122 -0.29 -0.131 -0.12730340333092 -0.249756096504206 -0.5607 -0.9706 3178589 Maybridge4_003351 Cc1nc(C(=O)NCC(=O)c2ccc(Cl)cc2)c(o1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I08 compound treatment 0.077 0.0658 0.15 0.111 0.1 0.24 0.379 0.38269659666908 0.750811098750093 0.6555 0.8184 1403866 Maybridge4_003352 O=c1cc([nH]c(=O)[nH]1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I09 compound treatment 1.154 1.14 2.4 0.2 0.189 0.45 0.073 0.0766965966690804 0.150470781597514 1.7293 0.7073 3178590 Maybridge4_003353 COc1ccc(CN(C)C(=O)c2cnc(OC)cc2C(F)(F)F)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I10 compound treatment 0.133 0.122 0.27 0.3 0.289 0.68 0.53 0.53369659666908 1.04705746440382 1.1562 0.9041 1529338 Maybridge4_003354 CCCCc1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I11 compound treatment 0.273 0.262 0.59 0.2 0.189 0.45 0.514 0.51769659666908 1.01566712102329 1.1844 0.9427 3064857 Maybridge4_003355 CN(C(=O)c1cn(C)c(=O)cc1C(F)(F)F)c2ccc(Cl)c(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I12 compound treatment 0.231 0.22 0.5 0.167 0.156 0.37 0.261 0.26469659666908 0.519307316318706 0.7983 0.9898 1141964 Maybridge4_003356 COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3cccc4nonc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I13 compound treatment 0.0 -0.0112 -0.03 -0.167 -0.178 -0.42 0.007 0.0106965966690804 0.0209856151528397 -0.2436 -0.5814 3064858 Maybridge4_003357 CSc1nc(Nc2cccc(c2)C(F)(F)F)cc(c1C#N)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I14 compound treatment -0.583 -0.594 -1.34 0.833 0.822 1.93 0.811 0.81469659666908 1.59835037002432 1.2666 0.4453 1260487 Maybridge4_003358 Cc1ccc(Sc2ncccc2NC(=O)c3cccc4ccccc34)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I15 compound treatment -0.1 -0.111 -0.25 0.0 -0.0106 -0.02 -0.247 -0.24330340333092 -0.477336086013027 -0.4346 -0.8054 1269491 Maybridge4_003359 CCOC(=O)c1cnn2c1nc(Sc3cccc(OC)c3)c4ccccc42 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I16 compound treatment 0.25 0.239 0.54 0.182 0.171 0.4 0.46 0.46369659666908 0.909724712114011 1.0689 0.9447 1008109 Maybridge4_003360 S=C(Nc1ccccn1)Nc2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I17 compound treatment 0.182 0.171 0.39 0.091 0.0804 0.19 0.348 0.35169659666908 0.689992308450322 0.7299 0.8983 3064859 Maybridge4_003361 O/N=C/Nc1ccc2nnc(c3ccccc3)n2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I18 compound treatment 0.25 0.239 0.54 0.4 0.389 0.92 0.183 0.18669659666908 0.366279392338637 1.0512 0.9353 1290576 Maybridge4_003362 Oc1ccc2c(=O)c(coc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I19 compound treatment 0.091 0.0798 0.18 0.2 0.189 0.45 0.219 0.22269659666908 0.436907664944823 0.6134 0.9444 3064860 Maybridge4_003363 Cc1ccc(Cc2cc(C)n[nH]c2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I20 compound treatment 0.182 0.171 0.39 0.222 0.211 0.5 -1.108 -1.10430340333092 -2.16652893917764 -0.7414 -0.3286 1499068 Maybridge4_003364 CC(=O)NC1C(c2ccccc2)S(=O)(=O)c3ccccc3NC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I21 compound treatment -0.538 -0.549 -1.24 0.2 0.189 0.45 0.223 0.22669659666908 0.444755250789955 -0.2006 -0.1445 1721722 Maybridge4_003365 CC(=O)N1CCc2cc(NC(=S)NCc3cccs3)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I22 compound treatment 0.143 0.132 0.3 0.2 0.189 0.45 0.121 0.12469659666908 0.244641811739095 0.5701 0.9682 1210152 Maybridge4_003366 CCC(=O)N1C(CC(=Nc2ccccc12)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I23 mock treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 0.122 0.12569659666908 0.246603708200378 0.3308 0.7695 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 I24 mock treatment -0.077 -0.0882 -0.2 0.083 0.0724 0.17 -0.138 -0.13430340333092 -0.263489371733187 -0.1685 -0.4537 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J01 compound treatment 0.375 0.364 0.82 -0.083 -0.0936 -0.22 0.514 0.51769659666908 1.01566712102329 0.9328 0.7046 1243119 Maybridge4_003367 Cc1c(O)c(c2ccccc2)c(=O)n(c3ccccn3)c1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J02 compound treatment -0.5 -0.511 -1.15 0.636 0.625 1.47 0.444 0.44769659666908 0.878334368733484 0.6913 0.3348 1140611 Maybridge4_003368 CCCCc1c(O)cc(c2ccccc2)n(Cc3ccccc3)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J03 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.26 -0.25630340333092 -0.502840740009705 -0.3192 -0.6333 3178591 Maybridge4_003369 Cc1ccc(cc1)C(=O)/C=C\2/NCCNC2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J04 compound treatment 0.2 0.189 0.43 0.333 0.322 0.76 0.279 0.28269659666908 0.554621452621799 1.0039 0.9732 3178682 Maybridge4_003370 CC(=O)O[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)C(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J05 compound treatment -0.455 -0.466 -1.05 -0.3 -0.311 -0.73 -0.712 -0.70830340333092 -1.38961794050959 -1.8308 -0.9691 1447328 Maybridge4_003371 CC(C)(C)C(=O)CC(Nc1ccccc1)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J06 compound treatment 0.333 0.322 0.73 0.167 0.156 0.37 0.619 0.62269659666908 1.221666249458 1.3366 0.9107 1256088 Maybridge4_003372 C=CCC1(CCCCC1)NCCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J07 compound treatment -0.3 -0.311 -0.7 -0.444 -0.455 -1.07 -0.341 -0.33730340333092 -0.661754353373623 -1.4044 -0.9753 1171716 Maybridge4_003373 CN1CCCC(C1)OC(=O)C2=C(C)NC3(O)c4ccccc4C(=O)C23O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J08 compound treatment 0.4 0.389 0.88 0.333 0.322 0.76 0.355 0.35869659666908 0.703725583679302 1.3502 0.9958 1583880 Maybridge4_003374 CC(C)(C)Oc1ccc(CC(CO)NC(=O)OCC2c3ccccc3-c4ccccc24)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J09 compound treatment -0.571 -0.582 -1.31 0.182 0.171 0.4 0.256 0.25969659666908 0.509497834012292 -0.2306 -0.1575 1604468 Maybridge4_003375 COc1ccccc1C2CCN(CC2)S(=O)(=O)c3ccccc3Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J10 compound treatment -0.538 -0.549 -1.24 -0.667 -0.678 -1.59 -1.006 -1.00230340333092 -1.96641550012678 -2.7703 -0.9831 3064861 Maybridge4_003376 Cc1cc(OC(=O)c2ccco2)nc(SCc3c(Cl)cccc3Cl)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J11 compound treatment 0.333 0.322 0.73 0.333 0.322 0.76 0.332 0.33569659666908 0.658601965069795 1.237 0.9983 3178683 Maybridge4_003377 CC(C)C1(C)N2C(=O)c3ccccc3C2=NC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J12 compound treatment 0.308 0.297 0.67 0.0 -0.0106 -0.02 0.16 0.16369659666908 0.321155773729129 0.5573 0.7505 3064862 Maybridge4_003378 O=C1CS/C(=N\C2CC2)/N1Cc3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J13 compound treatment 0.059 0.0478 0.11 1.091 1.08 2.44 3.122 3.12569659666908 3.0792209181268 3.2462 0.8265 1167872 Maybridge4_003379 OC(=O)CNC(=O)CSc1ccccn1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J14 compound treatment 0.533 0.522 1.18 0.2 0.189 0.45 0.033 0.0366965966690804 0.0719949231461961 0.9779 0.7762 1457281 Maybridge4_003380 COCc1cc(OC(=O)N(C)C)nc(n1)c2ccncc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J15 compound treatment -0.077 -0.0882 -0.2 0.1 0.0894 0.21 -0.092 -0.0883034033309196 -0.173242134514171 -0.0933 -0.2767 3178684 Maybridge4_003381 CN(C)/C=N/n1cnc2sc3CCCCc3c2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J16 compound treatment -0.769 -0.78 -1.76 -0.222 -0.233 -0.55 -0.368 -0.36430340333092 -0.714725557828263 -1.7438 -0.8827 3178685 Maybridge4_003382 NC(=N)NC(=N)Nc1cc(n[nH]1)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J17 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 0.161 0.16469659666908 0.323117670190412 0.4119 0.9681 1294257 Maybridge4_003383 COc1cc(Cc2cc(OC)c(C)cc2OC)c(OC)cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J18 compound treatment 0.273 0.262 0.59 0.182 0.171 0.4 0.26 0.26369659666908 0.517345419857423 0.8722 0.9885 3178686 Maybridge4_003384 CCCCc1c(C)nc(nc1O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J19 compound treatment 0.1 0.0888 0.2 0.222 0.211 0.5 0.493 0.49669659666908 0.974467295336348 0.9654 0.868 3176922 Maybridge4_003385 OC[C@H]1O[C@H](C[C@@H]1O)n2cc(Br)c(=O)[nH]c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J20 compound treatment 0.1 0.0888 0.2 0.111 0.1 0.24 -0.028 -0.0243034033309196 -0.0476807609920632 0.2245 0.7164 3064863 Maybridge4_003386 COc1cc(/C=N/c2ccc(Cl)cc2)ccc1OC(=O)/C=C/c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J21 compound treatment 0.385 0.374 0.84 -0.182 -0.193 -0.45 0.094 0.0976965966690804 0.191670607284455 0.3356 0.3439 1169652 Maybridge4_003387 C1CN(CCO1)c2c3CCc4ccccc4-c3nc5ccccc25 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J22 compound treatment 0.231 0.22 0.5 0.417 0.406 0.96 0.433 0.43669659666908 0.856753507659372 1.3327 0.9685 1608425 Maybridge4_003388 CCCC1=NN(C(=O)C(C)(C)C)C(=O)C1Cc2c(F)cccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J23 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.014 0.0176965966690804 0.0347188903818202 -0.0089 -0.1788 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 J24 mock treatment 0.143 0.132 0.3 0.154 0.143 0.34 0.034 0.0376965966690804 0.073956819607479 0.409 0.8978 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K01 compound treatment -0.571 -0.582 -1.31 -0.5 -0.511 -1.2 -1.22 -1.21630340333092 -2.38626134284133 -2.8288 -0.9504 3064864 Maybridge4_003389 CSC1=N/C(=C\c2ccccc2O)/C(=O)N1Cc3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K02 compound treatment 0.462 0.451 1.02 0.538 0.527 1.24 0.495 0.49869659666908 0.978391088258914 1.8679 0.9943 1422721 Maybridge4_003390 CCOC(=O)c1cnn(C(=O)COc2ccc(C)c3CCCc32)c1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K03 compound treatment 0.167 0.156 0.35 0.2 0.189 0.45 0.137 0.14069659666908 0.276032155119622 0.6194 0.9817 3178687 Maybridge4_003391 CSC1=N/C(=C\c2ccc(Cl)cc2)/C(=O)N1CCc3c[nH]c4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K04 compound treatment -0.333 -0.344 -0.78 -0.455 -0.466 -1.1 -0.314 -0.31030340333092 -0.608783148918984 -1.4317 -0.9715 1502240 Maybridge4_003392 COC(=O)c1[nH]c(C(=O)OC)c(O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K05 compound treatment -0.409 -0.42 -0.95 0.053 0.0424 0.1 0.537 0.54069659666908 1.0607907396328 0.1233 0.0865 3064865 Maybridge4_003393 COc1cccc(NC(=O)c2cnccc2C(F)(F)F)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K06 compound treatment -0.857 -0.868 -1.96 -0.235 -0.246 -0.58 -0.528 -0.52430340333092 -1.02862899163353 -2.0572 -0.9003 3178688 Maybridge4_003394 CCOC(=O)/C=C(\C)/Nc1cccc(N\C(=C\C(=O)OCC)\C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K07 compound treatment -0.187 -0.198 -0.45 -0.25 -0.261 -0.61 0.268 0.27169659666908 0.533040591547687 -0.3041 -0.328 3064866 Maybridge4_003395 FC(F)(F)c1ccc(cc1)c2nc(NC(=O)Nc3ccccc3)cs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K08 compound treatment -0.308 -0.319 -0.72 0.385 0.374 0.88 -0.008 -0.00430340333091962 -0.00844283176640442 0.0883 0.0776 1570272 Maybridge4_003396 CCC1N(CCc2c1[nH]c3ccccc23)C(=O)c4ccc(Cl)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K09 compound treatment 0.412 0.401 0.9 0.462 0.451 1.06 -0.427 -0.42330340333092 -0.830477449043956 0.6553 0.4038 3064867 Maybridge4_003397 FC(F)(F)c1ccncc1C(=O)NC(=O)Nc2ccc(Cl)cc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K10 compound treatment 0.231 0.22 0.5 0.067 0.0564 0.13 0.152 0.15569659666908 0.305460602038866 0.5391 0.9029 1687043 Maybridge4_003398 Cc1cc(C)c(COc2ccc3C(=O)CC(C)(C)Oc3c2C)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K11 compound treatment -0.286 -0.297 -0.67 -0.154 -0.165 -0.39 -0.459 -0.45530340333092 -0.89325813580501 -1.126 -0.9528 3064868 Maybridge4_003399 FC(F)(F)c1ccc(nc1)n2nc(oc2=O)c3cccc(c3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K12 compound treatment -0.72 -0.731 -1.65 0.429 0.418 0.98 0.706 0.70969659666908 1.39235124158961 0.4206 0.1774 1713701 Maybridge4_003400 COc1cccc(c1)C2CCN(CC2)C(=O)c3cccc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K13 compound treatment 0.5 0.489 1.1 0.25 0.239 0.56 0.7 0.70369659666908 1.38057986282192 1.7584 0.9484 3064869 Maybridge4_003401 Cc1cc(C)c2c(=O)cc(oc2c1)c3ccccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K14 compound treatment 0.438 0.427 0.96 0.571 0.56 1.32 0.824 0.82769659666908 1.623855024021 2.2542 0.9791 3178689 Maybridge4_003402 FC(F)(F)c1ccc(cc1)C(=O)Nc2cccnc2Sc3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K15 compound treatment 0.417 0.406 0.91 0.4 0.389 0.92 0.56 0.56369659666908 1.10591435824231 1.6955 0.9958 1294252 Maybridge4_003403 CCOC(=O)c1cnn2c1nc(Sc3ccc(C)cc3)c4ccccc42 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K16 compound treatment 0.333 0.322 0.73 0.364 0.353 0.83 0.388 0.39169659666908 0.76846816690164 1.3425 0.9984 1553374 Maybridge4_003404 C1CN(CCO1)c2nnc(c3ccccc3)c(n2)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K17 compound treatment -0.158 -0.169 -0.38 0.182 0.171 0.4 0.333 0.33669659666908 0.660563861531078 0.394 0.4567 1663105 Maybridge4_003405 COc1ccc(Cc2cc(n[nH]c2=O)c3cccs3)c(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K18 compound treatment -0.348 -0.359 -0.81 -0.36 -0.371 -0.87 0.069 0.0726965966690804 0.142623195752382 -0.8884 -0.7414 3064947 Maybridge4_003406 OC[C@H]1OC(Oc2ccc(cc2)c3coc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K19 compound treatment 0.333 0.322 0.73 0.231 0.22 0.52 -0.008 -0.00430340333091962 -0.00844283176640442 0.7133 0.7999 1252838 Maybridge4_003407 Cc1cc(C)n(NC(=S)NC2CCCC2)c(=O)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K20 compound treatment 1.067 1.06 2.31 0.154 0.143 0.34 0.295 0.29869659666908 0.586011796002326 1.8644 0.7759 1353357 Maybridge4_003408 S=C1CC(Sc2ccccc2N1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K21 compound treatment 0.563 0.552 1.24 0.308 0.297 0.7 1.26 1.26369659666908 2.20533326637292 2.3953 0.9119 1332355 Maybridge4_003409 CC(=O)N1CCc2cc(NC(=S)NC3CCCCCC3)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K22 compound treatment -0.071 -0.0822 -0.19 -0.462 -0.473 -1.11 -0.268 -0.26430340333092 -0.518535911699969 -1.0482 -0.8449 3064948 Maybridge4_003410 CNC(=O)c1cc(OC)ccc1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K23 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.115 -0.11130340333092 -0.218365753123679 -0.155 -0.7006 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 K24 mock treatment 0.0 -0.0112 -0.03 -0.286 -0.297 -0.7 -0.07 -0.0663034033309196 -0.130080412365947 -0.4925 -0.6934 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L01 compound treatment -0.687 -0.698 -1.57 -1.895 -1.91 -4.48 0.27 0.27369659666908 0.536964384470253 -3.1867 -0.6665 3064949 Maybridge4_003411 Cc1ncc(CO)c(/C=N/O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L02 compound treatment 0.063 0.0518 0.12 -0.278 -0.289 -0.68 -0.25 -0.24630340333092 -0.483221775396876 -0.6035 -0.7172 2085598 Maybridge4_003412 CSc1sc(=S)sc1SC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L03 compound treatment -0.5 -0.511 -1.15 -0.062 -0.0726 -0.17 -0.65 -0.64630340333092 -1.26798035991005 -1.4959 -0.8688 1341478 Maybridge4_003413 NNC(=O)CC1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L04 compound treatment 0.231 0.22 0.5 0.214 0.203 0.48 0.291 0.29469659666908 0.578164210157194 0.8962 0.9965 1914392 Maybridge4_003414 O=C(c1ccccc1)n2ccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L05 compound treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 0.216 0.21969659666908 0.431021975560974 0.1275 0.2715 3178690 Maybridge4_003415 C(SC1(CC2CC3CC(C2)C1)C3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L06 compound treatment -0.643 -0.654 -1.47 0.0 -0.0106 -0.02 0.325 0.32869659666908 0.644868689840814 -0.4934 -0.3065 1103414 Maybridge4_003416 OC(=O)C1CCCN1C(=O)OCC2c3ccccc3-c4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L07 compound treatment -0.375 -0.386 -0.87 -1.0 -1.01 -2.38 -0.865 -0.86130340333092 -1.68978809908588 -2.8507 -0.9366 3064950 Maybridge4_003417 Oc1ccccc1c2cc(c(C#N)c(=O)[nH]2)c3ccc4OCOc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L08 compound treatment -0.04 -0.0512 -0.12 0.0 -0.0106 -0.02 -0.682 -0.67830340333092 -1.33076104667111 -0.8493 -0.6357 3178691 Maybridge4_003418 FC(F)(F)c1cccc(c1)N2CCN(CC2)C3=Cc4ccccc4C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L09 compound treatment -0.875 -0.886 -2.0 -0.5 -0.511 -1.2 -0.937 -0.93330340333092 -1.83104464429826 -2.9039 -0.9797 3064952 Maybridge4_003419 O=C(/C=C\1/NCCOC1=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L10 compound treatment -0.214 -0.225 -0.51 0.0 -0.0106 -0.02 0.28 0.28369659666908 0.556583349083082 0.0139 0.0185 1604086 Maybridge4_003420 Clc1cccc(Cl)c1Cn2nnc(n2)N3CCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L11 compound treatment 0.167 0.156 0.35 0.304 0.293 0.69 0.247 0.25069659666908 0.491840765860745 0.8853 0.9649 1004954 Maybridge4_003421 N(C(=Nc1ccccc1)Nc2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L12 compound treatment -1.125 -1.14 -2.56 -1.5 -1.51 -3.55 -1.579 -1.57530340333092 -3.0905821724419 -5.3146 -0.9914 3178692 Maybridge4_003422 CC1CN(CC(C)O1)c2ccc(NC(=S)NCc3ccco3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L13 compound treatment 0.529 0.518 1.17 0.25 0.239 0.56 -0.147 -0.14330340333092 -0.281146439884733 0.8367 0.631 3178693 Maybridge4_003423 FC(F)(F)C(NC(=O)Oc1ccccc1)(Oc2ccccc2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L14 compound treatment 0.471 0.46 1.04 0.6 0.589 1.39 0.81 0.81369659666908 1.59638847356304 2.3206 0.9855 3064954 Maybridge4_003424 COCc1cc(O)nc(SCC(=O)C(C)(C)C)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L15 compound treatment 0.571 0.56 1.26 0.6 0.589 1.39 0.089 0.0926965966690804 0.181861124978041 1.6341 0.8675 1022292 Maybridge4_003425 O=C1NC(Cc2ccccc2)C(=O)N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L16 compound treatment -0.786 -0.797 -1.8 -0.643 -0.654 -1.54 -1.014 -1.01030340333092 -1.98211067181704 -3.0695 -0.9947 3064955 Maybridge4_003426 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nnn(CC(=O)c3ccc(Cl)cc3)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L17 compound treatment -0.286 -0.297 -0.67 -0.476 -0.487 -1.14 -0.468 -0.46430340333092 -0.910915203956556 -1.5735 -0.978 1517030 Maybridge4_003427 CC(=O)Oc1ccc(OC(=O)C)c2cc3c(OC(=O)C)ccc(OC(=O)C)c3cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L18 compound treatment 0.071 0.0598 0.13 0.231 0.22 0.52 -0.053 -0.0493034033309196 -0.0967281725241367 0.3214 0.5903 3064957 Maybridge4_003428 CCN(CC)C(=S)Oc1nc(nc(C)c1CC(=C)C)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L19 compound treatment -0.765 -0.776 -1.75 -2.154 -2.16 -5.09 -1.321 -1.31730340333092 -2.5844128854309 -5.4422 -0.9112 1414175 Maybridge4_003429 NNC(=O)C1C(C1c2ccccc2)C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L20 compound treatment 0.25 0.239 0.54 0.105 0.0944 0.22 0.478 0.48169659666908 0.945038848417104 0.9847 0.887 1151671 Maybridge4_003430 CC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1CC3CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L21 compound treatment 0.143 0.132 0.3 0.313 0.302 0.71 -0.133 -0.12930340333092 -0.253679889426772 0.4358 0.537 1294591 Maybridge4_003431 C1CCN(CC1)c2cc(nc3ccccc23)c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L22 compound treatment 0.429 0.418 0.94 0.615 0.604 1.42 0.666 0.66969659666908 1.3138753831383 2.1232 0.9862 3178694 Maybridge4_003432 CCCC1=NN(C(=O)/C=C/c2cccs2)C(=O)C1Cc3c(F)cccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L23 mock treatment -0.471 -0.482 -1.09 0.069 0.0584 0.14 -0.123 -0.11930340333092 -0.234060924813942 -0.6833 -0.61 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 L24 mock treatment -0.25 -0.261 -0.59 0.071 0.0604 0.14 -0.032 -0.0283034033309196 -0.055528346837195 -0.2899 -0.4767 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M01 compound treatment 0.429 0.418 0.94 0.091 0.0804 0.19 0.384 0.38769659666908 0.760620581056508 1.0921 0.8913 1614322 Maybridge4_003433 CC(C)NC(=O)N(Cc1ccccc1)Cc2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M02 compound treatment -0.25 -0.261 -0.59 -0.333 -0.344 -0.81 -0.651 -0.64730340333092 -1.26994225637133 -1.5397 -0.9526 1632856 Maybridge4_003434 CCCCn1c(O)cc(C)c(C#N)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M03 compound treatment -0.455 -0.466 -1.05 -0.111 -0.122 -0.29 -0.361 -0.35730340333092 -0.700992282599282 -1.1765 -0.9084 3178695 Maybridge4_003435 CSC1=N/C(=C\Nc2cccc(Cl)c2)/C(=O)N1Cc3cccc(Cl)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M04 compound treatment -0.462 -0.473 -1.07 -0.182 -0.193 -0.45 -1.209 -1.20530340333092 -2.36468048176721 -2.2426 -0.8516 1626500 Maybridge4_003436 S=C(NCC1CC1)Nc2ccc3[nH]ccc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M05 compound treatment 0.455 0.444 1.0 0.476 0.465 1.09 0.627 0.63069659666908 1.23736142114826 1.9241 0.9962 3178774 Maybridge4_003437 FC(F)(F)c1ccncc1C(=O)Nc2nc3ccccc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M06 compound treatment 0.333 0.322 0.73 0.0 -0.0106 -0.02 0.652 0.65569659666908 1.28640883268034 1.1472 0.7766 3064958 Maybridge4_003438 NNC(=O)CC1=Nn2c(nnc2SC1)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M07 compound treatment 0.182 0.171 0.39 -0.6 -0.611 -1.44 0.211 0.21469659666908 0.421212493254559 -0.3638 -0.2354 3178775 Maybridge4_003439 CCN(Cc1cc(Cl)cc(Cl)c1)C(=O)c2cnc(OC)cc2C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M08 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.34 0.34369659666908 0.674297136760059 0.4788 0.6857 1042478 Maybridge4_003440 CNc1cc(=O)n(C)c(=O)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M09 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 0.116 0.11969659666908 0.23483232943268 -0.165 -0.3006 3064959 Maybridge4_003441 Fc1ccc(NC(=O)c2cnccc2C(F)(F)F)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M10 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.294 0.29769659666908 0.584049899541043 0.4441 0.7148 1313888 Maybridge4_003442 COc1cc(ccc1O)C2=NC(O)C(=O)Nc3ccc(Cl)cc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M11 compound treatment -2.235 -2.25 -5.06 -2.308 -2.32 -5.45 -3.353 -3.34930340333092 -6.57098649475784 -9.866 -0.9938 3064960 Maybridge4_003443 NNC(=O)c1cc(OCC(F)(F)F)nc(OCC(F)(F)F)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M12 compound treatment 0.462 0.451 1.02 0.25 0.239 0.56 0.133 0.13669659666908 0.26818456927449 1.0667 0.8946 3178776 Maybridge4_003444 Fc1ccc(cc1)c2nnc(CSCc3cccc4ccccc34)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M13 compound treatment 0.118 0.107 0.24 -0.083 -0.0936 -0.22 0.117 0.12069659666908 0.236794225893963 0.1486 0.3687 3178777 Maybridge4_003445 Clc1ccc(cc1)C(=O)CC(C(=O)c2ccccc2)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M14 compound treatment 0.643 0.632 1.42 0.7 0.689 1.62 0.92 0.92369659666908 1.81219708430416 2.8049 0.9952 3064961 Maybridge4_003446 Nn1c(cc(c(C#N)c1=O)C(F)(F)F)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M15 compound treatment -0.273 -0.284 -0.64 -0.111 -0.122 -0.29 -0.35 -0.34630340333092 -0.67941142152517 -0.9272 -0.9494 3178778 Maybridge4_003447 CCOC(=O)c1cnn2c1nc(Oc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc42 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M16 compound treatment 0.167 0.156 0.35 0.1 0.0894 0.21 -0.765 -0.76130340333092 -1.49359845295759 -0.5381 -0.3474 1593342 Maybridge4_003448 CC(C)NC(=O)c1cccc2cccc(Sc3ccccc3)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M17 compound treatment 0.091 0.0798 0.18 0.091 0.0804 0.19 0.216 0.21969659666908 0.431021975560974 0.462 0.9167 1609655 Maybridge4_003449 O=c1[nH]nc(cc1CC2CCCCC2)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M18 compound treatment -0.615 -0.626 -1.41 0.1 0.0894 0.21 0.185 0.18869659666908 0.370203185261203 -0.4797 -0.3254 1690877 Maybridge4_003450 O=c1n(c2ccccc2)c(=O)n3C4CCC(C4)n31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M19 compound treatment 0.083 0.0718 0.16 0.182 0.171 0.4 0.215 0.21869659666908 0.429060079099691 0.574 0.94 1634815 Maybridge4_003451 Cc1cc(C)n(NC(=S)NCc2cccs2)c(=O)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M20 compound treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 -0.15 -0.14630340333092 -0.287032129268582 -0.3454 -0.8507 3065001 Maybridge4_003452 C1Sc2ccccc2C3=Nc4ccccc4SC(C13)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M21 compound treatment 0.462 0.451 1.02 -0.3 -0.311 -0.73 -0.394 -0.39030340333092 -0.765734865821619 -0.2772 -0.189 3065002 Maybridge4_003453 CN(C)/C=C/C(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(C)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M22 compound treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 0.142 0.14569659666908 0.285841637426036 0.4615 0.7565 3065003 Maybridge4_003454 NC(=O)c1cc(Cl)ccc1I 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M23 mock treatment 0.412 0.401 0.9 0.357 0.346 0.81 -0.821 -0.81730340333092 -1.60346465478943 0.0664 0.033 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 M24 mock treatment -0.077 -0.0882 -0.2 -0.167 -0.178 -0.42 0.079 0.0826965966690804 0.162242160365211 -0.2623 -0.535 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N01 compound treatment 0.0 -0.0112 -0.03 -0.25 -0.261 -0.61 -0.462 -0.45830340333092 -0.899143825188859 -0.8876 -0.8154 1588083 Maybridge4_003455 CC(=O)Oc1ccc(cc1)c2coc3cc(OC(=O)C)cc(OC(=O)C)c3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N02 compound treatment 0.063 0.0518 0.12 0.2 0.189 0.45 -0.238 -0.23430340333092 -0.45967901786148 0.0593 0.0912 1124592 Maybridge4_003456 CC1CC2(CCCCC2)N(Cc3ccccc13)S(=O)(=O)c4ccc(C)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N03 compound treatment 0.308 0.297 0.67 0.182 0.171 0.4 0.159 0.16269659666908 0.319193877267846 0.8034 0.952 3065004 Maybridge4_003457 CNC(=S)C1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N04 compound treatment 0.25 0.239 0.54 0.111 0.1 0.24 -0.06 -0.0563034033309196 -0.110461447753117 0.3834 0.641 1007974 Maybridge4_003458 O=C(Nc1ccccc1)OC2CCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N05 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.062 -0.0583034033309196 -0.114385240675683 0.0409 0.1697 3178779 Maybridge4_003459 CC(CNc1ccccc1)/C(=N/c2ccccc2)/Nc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N06 compound treatment 0.133 0.122 0.27 -0.3 -0.311 -0.73 -0.138 -0.13430340333092 -0.263489371733187 -0.4154 -0.5043 1711036 Maybridge4_003460 CC1(C)c2ccccc2N3CC(=O)N(CC=C)C31C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N07 compound treatment 0.1 0.0888 0.2 0.2 0.189 0.45 0.228 0.23169659666908 0.454564733096369 0.6353 0.9521 854262 Maybridge4_003461 CC(N)(Cc1cccc(O)c1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N08 compound treatment -0.545 -0.556 -1.25 -0.667 -0.678 -1.59 -0.939 -0.93530340333092 -1.83496843722082 -2.7035 -0.9885 1129507 Maybridge4_003462 CC(N(C(=O)c1sc2ccccc2c1Cl)c3ccccn3)c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N09 compound treatment -0.667 -0.678 -1.53 0.364 0.353 0.83 1.219 1.22269659666908 2.17147053250525 0.8512 0.3059 1387784 Maybridge4_003463 COc1ccc(Sc2ccccc2COC(=O)C)c(c1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N10 compound treatment 0.2 0.189 0.43 0.1 0.0894 0.21 0.238 0.24169659666908 0.474183697709199 0.641 0.9552 1366361 Maybridge4_003464 NNC(=O)Cn1nnc(n1)N2CCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N11 compound treatment -0.182 -0.193 -0.44 -0.222 -0.233 -0.55 -0.336 -0.33230340333092 -0.651944871067208 -0.9437 -0.9871 3178780 Maybridge4_003465 CC1(C)NCS[C@H]1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N12 compound treatment -1.0 -1.01 -2.28 -0.714 -0.725 -1.7 -1.066 -1.06230340333092 -2.08412928780375 -3.5033 -0.9931 2078075 Maybridge4_003466 CC[n+]1c(C)csc1Nc2ccc(cc2)N3CC(C)OC(C)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N13 compound treatment 0.938 0.927 2.09 0.5 0.489 1.15 0.701 0.70469659666908 1.3825417592832 2.6691 0.9681 3178781 Maybridge4_003467 CCOC(NC(=O)Nc1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N14 compound treatment -0.071 -0.0822 -0.19 0.273 0.262 0.62 0.22 0.22369659666908 0.438869561406106 0.5029 0.6449 3065007 Maybridge4_003468 FC(F)(F)c1cc(=O)oc2cc(NC(=O)c3cc(Cl)cc(Cl)c3)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N15 compound treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 -0.007 -0.00330340333091962 -0.00648093530512148 0.2145 0.5309 1675436 Maybridge4_003469 CCOC(=O)c1c(C)n(O)c2ccc3nonc3c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N16 compound treatment 0.462 0.451 1.02 0.4 0.389 0.92 0.701 0.70469659666908 1.3825417592832 1.9138 0.9839 1084802 Maybridge4_003470 CC(C)CCc1c(C)nc(N)nc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N17 compound treatment 0.273 0.262 0.59 0.5 0.489 1.15 0.492 0.49569659666908 0.972505398875065 1.5669 0.9681 1383041 Maybridge4_003471 Clc1ccc(C(=O)N2CCC(CC2)NC(=O)c3ccccc3)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N18 compound treatment 0.188 0.177 0.4 -0.3 -0.311 -0.73 -0.014 -0.0103034033309196 -0.0202142105341021 -0.2034 -0.2443 3065008 Maybridge4_003472 CS/C(=N/C(C)(C)C)/Nc1ccccc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N19 compound treatment 0.2 0.189 0.43 0.2 0.189 0.45 0.282 0.28569659666908 0.560507142005648 0.8266 0.9923 1673966 Maybridge4_003473 Cc1c(NC(=O)C(C)(C)C)c(=O)n(c2ccccc2)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N20 compound treatment 0.5 0.489 1.1 0.5 0.489 1.15 0.639 0.64269659666908 1.26090417868366 2.0289 0.9984 1479223 Maybridge4_003474 Cc1cc(Nc2ccc(F)c(Cl)c2)nc(NC(=O)C(C)(C)C)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N21 compound treatment -0.143 -0.154 -0.35 0.273 0.262 0.62 0.214 0.21769659666908 0.427098182638408 0.4024 0.4864 1920716 Maybridge4_003475 CC(C)COc1ccc(cc1)/C(=N\O)/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N22 compound treatment 0.1 0.0888 0.2 0.0 -0.0106 -0.02 0.41 0.41369659666908 0.811629889049864 0.5698 0.6813 3178782 Maybridge4_003476 CC(=C)CC1C(=NN(C1=O)S(=O)(=O)c2ccccc2Cl)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N23 mock treatment 0.083 0.0718 0.16 0.1 0.0894 0.21 0.037 0.0406965966690804 0.0798425089913278 0.261 0.9417 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 N24 mock treatment -0.778 -0.789 -1.78 0.438 0.427 1.01 0.401 0.40469659666908 0.793972820898318 0.0119 0.0054 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O01 compound treatment -2.083 -2.09 -4.72 -0.8 -0.811 -1.91 -2.419 -2.41530340333092 -4.73857519991957 -6.562 -0.9435 3178783 Maybridge4_003477 CSC1=N/C(=C\c2ccc(Cl)cc2)/C(=O)N1CCOc3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O02 compound treatment 0.933 0.922 2.08 1.286 1.28 2.64 -0.61 -0.60630340333092 -1.18950450145873 2.037 0.5716 3065009 Maybridge4_003478 Cc1ccc(OCc2nnc(S)n2C3CCCCC3)c4CCCc41 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O03 compound treatment 0.167 0.156 0.35 0.3 0.289 0.68 0.383 0.38669659666908 0.758658684595225 1.0339 0.9589 1042314 Maybridge4_003479 CNC(=O)Nc1cccc2cccnc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O04 compound treatment 0.25 0.239 0.54 0.364 0.353 0.83 0.259 0.26269659666908 0.51538352339614 1.0884 0.9748 1378461 Maybridge4_003480 S=C(NC1CCCCC1)Nc2ccc3[nH]ccc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O05 compound treatment -0.059 -0.0702 -0.16 0.167 0.156 0.37 0.449 0.45269659666908 0.888143851039899 0.6339 0.6506 3178784 Maybridge4_003481 FC(F)(F)c1ccncc1C(=O)NCc2ccccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O06 compound treatment -0.043 -0.0542 -0.12 0.227 0.216 0.51 0.407 0.41069659666908 0.805744199666015 0.6886 0.7167 3065010 Maybridge4_003482 CC(C)(C)C(=S)Nc1cccc(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O07 compound treatment -0.167 -0.178 -0.4 0.583 0.572 1.35 0.476 0.47969659666908 0.941115055494538 1.0889 0.6439 3178785 Maybridge4_003483 COc1cccc(CNC(=O)c2cnc(OC)cc2C(F)(F)F)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O08 compound treatment 0.133 0.122 0.27 0.333 0.322 0.76 0.76 0.76369659666908 1.49829365049889 1.4615 0.8589 1115300 Maybridge4_003484 NNC(=O)COc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O09 compound treatment -0.071 -0.0822 -0.19 0.462 0.451 1.06 0.394 0.39769659666908 0.780239545669337 0.9567 0.7189 3178786 Maybridge4_003485 NC(=O)C1=CN(CCC1C(F)(F)F)C(=O)Nc2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O10 compound treatment 0.067 0.0558 0.13 0.5 0.489 1.15 0.158 0.16169659666908 0.317231980806564 0.9205 0.7666 1008942 Maybridge4_003486 Cc1cccc(NC(=O)Nc2cccc(C)c2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O11 compound treatment 0.267 0.256 0.58 0.154 0.143 0.34 0.194 0.19769659666908 0.387860253412749 0.7516 0.973 3178787 Maybridge4_003487 FC(F)(F)COc1ncccc1C(=O)NCc2ccc(Cl)c(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O12 compound treatment 0.313 0.302 0.68 0.714 0.703 1.65 2.118 2.12169659666908 2.72474764763896 2.9213 0.8962 1449652 Maybridge4_003488 COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3ccc(CNC(=O)c4ccccc4)s3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O13 compound treatment -0.154 -0.165 -0.37 0.118 0.107 0.25 0.15 0.15369659666908 0.3015368091163 0.105 0.1939 3178788 Maybridge4_003489 COC(=O)c1cc2cc(Br)ccc2c(Br)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O14 compound treatment -0.714 -0.725 -1.63 0.167 0.156 0.37 0.03 0.0336965966690804 0.0661092337623473 -0.6931 -0.4134 1523809 Maybridge4_003490 CCOC(=O)COc1nc(C)c(CC=C)c(C)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O15 compound treatment 0.333 0.322 0.73 0.818 0.807 1.9 0.947 0.95069659666908 1.8651682887588 2.5923 0.9395 1444175 Maybridge4_003491 CCOC(=O)c1cnn2c1nc(N3CC(C)CC(C)C3)c4ccccc42 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O16 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.14 -0.13630340333092 -0.267413164655752 -0.1833 -0.6795 3065040 Maybridge4_003492 O=C1/C(=C/c2ccc3ccccc3c2)/COc4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O17 compound treatment 0.2 0.189 0.43 0.417 0.406 0.96 -0.133 -0.12930340333092 -0.253679889426772 0.6513 0.6048 3065041 Maybridge4_003493 Cc1cc(CO)cc(C)c1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O18 compound treatment 0.077 0.0658 0.15 -0.115 -0.126 -0.3 0.336 0.33969659666908 0.666449550914927 0.2999 0.4031 1280927 Maybridge4_003494 O=c1n(c2ccccc2)c(=O)n3C4CC(C=C4)n31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O19 compound treatment -0.214 -0.225 -0.51 -0.333 -0.344 -0.81 -0.834 -0.83030340333092 -1.62896930878611 -1.7002 -0.9005 3065042 Maybridge4_003495 CC1=C(Sc2ccccc2N1)C(=O)Nn3cnc4cccc(F)c4c3=N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O20 compound treatment -0.571 -0.582 -1.31 -1.0 -1.01 -2.38 -1.325 -1.32130340333092 -2.59226047127604 -3.6268 -0.9661 3065043 Maybridge4_003496 Cc1ccc(cc1)C2CC(=Nc3ccccc3S2)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O21 compound treatment 0.0 -0.0112 -0.03 -0.857 -0.868 -2.04 0.551 0.55469659666908 1.08825729009076 -0.5646 -0.2441 1222795 Maybridge4_003497 CCOC(=O)c1cnn(C(=O)COc2ccc(cc2C(C)(C)C)C(C)(C)C)c1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O22 compound treatment -0.071 -0.0822 -0.19 1.0 0.989 2.33 0.407 0.41069659666908 0.805744199666015 1.7021 0.6891 3065044 Maybridge4_003498 Cc1cc(nc2CC(C)(C)C/C(=N/O)/c12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O23 mock treatment -0.133 -0.144 -0.32 -0.231 -0.242 -0.57 -0.104 -0.10030340333092 -0.196784892049567 -0.6294 -0.9206 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 O24 mock treatment 0.118 0.107 0.24 0.0 -0.0106 -0.02 0.298 0.30169659666908 0.591897485386175 0.4664 0.7293 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P01 compound treatment -1.111 -1.12 -2.53 -1.437 -1.45 -3.41 -0.258 -0.25430340333092 -0.498916947087139 -3.7145 -0.8697 1411988 Maybridge4_003499 O=C(CC#N)NC(=O)NC1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P02 compound treatment -0.158 -0.169 -0.38 -0.053 -0.0636 -0.15 0.327 0.33069659666908 0.64879248276338 0.0681 0.0887 1452749 Maybridge4_003500 CC1CC2(CCCCC2)N(Cc3ccccc13)C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P03 compound treatment -0.385 -0.396 -0.89 -0.357 -0.368 -0.86 -0.467 -0.46330340333092 -0.908953307495274 -1.5396 -0.9998 2102798 Maybridge4_003501 COC(=O)/C=C\1/OC(=CC1=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P04 compound treatment -0.154 -0.165 -0.37 0.353 0.342 0.81 -1.523 -1.51930340333092 -2.98071597061006 -1.4708 -0.4729 1582498 Maybridge4_003502 CC(=O)NC(=O)NCc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P05 compound treatment -0.071 -0.0822 -0.19 -0.35 -0.361 -0.85 -0.212 -0.20830340333092 -0.408669709868124 -0.8326 -0.8677 3065047 Maybridge4_003503 CCOC(=O)CC1=NC(=O)CS1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P06 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 0.171 0.17469659666908 0.342736634803242 0.2614 0.708 1631994 Maybridge4_003504 Cc1ccc2N3CC(=O)N(Cc4ccccc4)C3(C)C(C)(C)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P07 compound treatment 0.333 0.322 0.73 0.368 0.357 0.84 0.322 0.32569659666908 0.638983000456966 1.2732 0.9937 3065048 Maybridge4_003505 CC(=O)N1CC(O)C[C@H]1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P08 compound treatment 0.125 0.114 0.26 0.067 0.0564 0.13 0.45 0.45369659666908 0.890105747501182 0.7387 0.7893 3178789 Maybridge4_003506 CN1N=C(C)C(Cc2c(Cl)cccc2Cl)C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P09 compound treatment -0.154 -0.165 -0.37 0.267 0.256 0.6 0.188 0.19169659666908 0.376088874645052 0.3505 0.4367 1247915 Maybridge4_003507 O=C(Oc1ccc(Oc2ccccc2)cc1)N3CCC(CC3)OC(=O)n4ccnc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P10 compound treatment 1.357 1.35 2.59 1.643 1.63 2.94 2.053 2.05669659666908 2.69471264165498 4.7509 0.9986 3065049 Maybridge4_003508 CN(C)/N=C(\Cn1nnc(n1)N2CCCC2)/c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P11 compound treatment 0.364 0.353 0.8 0.481 0.47 1.11 0.582 0.58569659666908 1.14907608039053 1.7615 0.9882 1294581 Maybridge4_003509 OC(=O)c1ccc2cc[nH]c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P12 compound treatment 0.188 0.177 0.4 -0.571 -0.582 -1.37 0.777 0.78069659666908 1.5316458903407 0.3245 0.1551 1153919 Maybridge4_003510 CC(C)(C)c1ccc(NC(=S)NCc2cccnc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P13 compound treatment 0.478 0.467 1.05 0.733 0.722 1.7 0.882 0.88569659666908 1.73764501877541 2.5919 0.9786 3178790 Maybridge4_003511 CN(C)C(=O)NC(Nc1cc(C)on1)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P14 compound treatment 0.125 0.114 0.26 0.0 -0.0106 -0.02 -0.194 -0.19030340333092 -0.373355573565031 -0.0818 -0.1803 1634696 Maybridge4_003512 OCN1N=C(CCC1=O)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P15 compound treatment 0.692 0.681 1.53 0.8 0.789 1.86 0.716 0.71969659666908 1.41197020620244 2.7734 0.9932 1538301 Maybridge4_003513 OC(=O)CCn1nc(Nc2ccccc2)n(c3ccccc3)c1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P16 compound treatment 0.133 0.122 0.27 0.154 0.143 0.34 0.073 0.0766965966690804 0.150470781597514 0.4402 0.9563 3065050 Maybridge4_003514 COCc1nc(S)nc(O)c1Cc2c(F)cccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P17 compound treatment 0.286 0.275 0.62 0.158 0.147 0.35 0.131 0.13469659666908 0.264260776351924 0.7104 0.9379 1358448 Maybridge4_003515 COc1ccccc1C2CCN(CC2)C(=O)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P18 compound treatment 0.143 0.132 0.3 0.118 0.107 0.25 0.836 0.83969659666908 1.6473977815564 1.2686 0.7493 3065051 Maybridge4_003516 CC(C)(C)NC(=S)NCC1CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P19 compound treatment 0.5 0.489 1.1 0.316 0.305 0.72 0.538 0.54169659666908 1.06275263609408 1.6645 0.9843 1357507 Maybridge4_003517 Clc1ccc(Nc2ccc(nn2)c3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P20 compound treatment -0.214 -0.225 -0.51 -0.214 -0.225 -0.53 0.05 0.0536965966690804 0.105347162988006 -0.5372 -0.7258 1680143 Maybridge4_003518 Cc1cc(Nc2ccc(F)cc2)nc(SCc3c(Cl)cccc3Cl)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P21 compound treatment 0.214 0.203 0.46 0.533 0.522 1.23 0.435 0.43869659666908 0.860677300581938 1.4704 0.9375 1714479 Maybridge4_003519 CCOC(=O)N1CCN(CC(O)Cn2c(=O)n(C)c3ncn(C)c3c2=O)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P22 compound treatment -0.5 -0.511 -1.15 0.0 -0.0106 -0.02 -0.603 -0.59930340333092 -1.17577122622975 -1.3584 -0.8251 3178866 Maybridge4_003520 CCCC1=NN(C(=O)C1CC=C)S(=O)(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P23 mock treatment 0.111 0.0998 0.23 0.071 0.0604 0.14 0.132 0.13569659666908 0.266222672813207 0.3657 0.9714 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2058 P24 mock treatment -0.062 -0.0732 -0.16 0.214 0.203 0.48 -0.359 -0.35530340333092 -0.697068489676716 -0.2214 -0.257 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A01 compound treatment -0.867 -0.878 -1.98 -0.917 -0.928 -2.18 -1.719 -1.71530340333092 -3.36524767702151 -4.3456 -0.9716 3178890 Maybridge4_004577 CC(C)(C)c1ccc(SC(=O)c2ccc(OCC(F)(F)F)nc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A02 compound treatment 0.231 0.22 0.5 0.1 0.0894 0.21 0.018 0.0216965966690804 0.042566476226952 0.4321 0.8002 1333720 Maybridge4_004578 COc1ccc(OCc2ncc(s2)c3ccc4OCCCOc4c3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A03 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.062 -0.0583034033309196 -0.114385240675683 0.0235 0.1093 1593366 Maybridge4_004579 Cc1nn(c(N)c1c2nc(cs2)c3ccccc3)c4cc(Cl)ccc4Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A04 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.048 0.0516965966690804 0.10142337006544 0.2665 0.668 3178891 Maybridge4_004580 Cc1ccc(cc1F)c2nc(cs2)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A05 compound treatment -0.545 -0.556 -1.25 -0.059 -0.0696 -0.16 -0.131 -0.12730340333092 -0.249756096504206 -0.9625 -0.7469 3065742 Maybridge4_004581 FC(F)(F)Oc1ccc(cc1)C(=O)Nc2ccc(nc2)N3CCC(CC3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A06 compound treatment -0.308 -0.319 -0.72 -0.4 -0.411 -0.97 -0.067 -0.0633034033309196 -0.124194722982098 -1.0447 -0.8629 3178892 Maybridge4_004582 Cc1c(C#N)c(SCc2cccc(c2)C(F)(F)F)nc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A07 compound treatment 0.0 -0.0112 -0.03 -0.167 -0.178 -0.42 -0.033 -0.0293034033309196 -0.0574902432984779 -0.2889 -0.6839 3178893 Maybridge4_004583 CCOC(=O)c1cc(C#N)c(Sc2ccc(C)cc2)nc1C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A08 compound treatment 0.25 0.239 0.54 0.2 0.189 0.45 0.318 0.32169659666908 0.631135414611834 0.9325 0.9902 3065743 Maybridge4_004584 Cn1nc(c2cccc(c2)C3OCCO3)c(=O)n(C)c1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A09 compound treatment 0.143 0.132 0.3 0.0 -0.0106 -0.02 0.09 0.0936965966690804 0.183823021439324 0.2633 0.7517 3178894 Maybridge4_004585 Cc1nc(cs1)C(=N)NC(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A10 compound treatment 0.583 0.572 1.29 0.5 0.489 1.15 0.675 0.67869659666908 1.33153245128984 2.1777 0.9981 3065744 Maybridge4_004586 CC1=N/C(=C\c2sccc2C)/C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A11 compound treatment 0.182 0.171 0.39 0.3 0.289 0.68 0.118 0.12169659666908 0.238756122355246 0.7532 0.921 1220314 Maybridge4_004587 Cc1cc(C)n(Cc2ccccc2)c(=O)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A12 compound treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 -0.165 -0.16130340333092 -0.316460576187826 -0.1114 -0.318 3178895 Maybridge4_004588 Cc1ccccc1c2nnc(o2)c3cc(nn3Cc4ccc(F)cc4)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A13 compound treatment 0.0 -0.0112 -0.03 -0.25 -0.261 -0.61 -0.018 -0.0143034033309196 -0.0280617963792338 -0.3847 -0.6263 3178896 Maybridge4_004589 FC(F)(F)COc1ccc(cn1)c2nnc(SCc3ccccc3C(F)(F)F)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A14 compound treatment -1.818 -1.83 -4.12 -2.0 -2.01 -4.73 -1.674 -1.67030340333092 -3.27696233626378 -7.0032 -0.9893 3065746 Maybridge4_004590 CN(C)/C=C/C(=O)C1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A15 compound treatment 0.3 0.289 0.65 0.222 0.211 0.5 0.365 0.36869659666908 0.723344548292132 1.0806 0.9888 3178897 Maybridge4_004591 CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N2CCN(CC2)C(=O)c3snnc3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A16 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.206 0.20969659666908 0.411403010948145 0.4455 0.7898 3065747 Maybridge4_004592 CC1CCCCN1C(=S)Nc2cccc(C)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A17 compound treatment 0.091 0.0798 0.18 0.154 0.143 0.34 0.015 0.0186965966690804 0.0366807868431032 0.3199 0.8327 3178898 Maybridge4_004593 FC(F)(F)c1ccc(nc1)c2nnc(c3ccccn3)c(n2)c4ccccn4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A18 compound treatment -0.462 -0.473 -1.07 -0.6 -0.611 -1.44 -0.914 -0.91030340333092 -1.78592102568875 -2.4762 -0.9795 3065748 Maybridge4_004594 CC(C)n1c(=S)[nH]c2cc(ccc12)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A19 compound treatment 0.154 0.143 0.32 0.273 0.262 0.62 0.422 0.42569659666908 0.835172646585259 1.0245 0.9422 3178899 Maybridge4_004595 COc1ccc(OCC(=N)NC(=S)Nc2ccc(Cl)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A20 compound treatment -0.8 -0.811 -1.83 0.1 0.0894 0.21 0.182 0.18569659666908 0.364317495877354 -0.7238 -0.3858 3065749 Maybridge4_004596 Clc1ccc(NC(=C(C#N)C#N)NC(=O)c2ccccc2Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A21 compound treatment 0.333 0.322 0.73 0.1 0.0894 0.21 0.358 0.36169659666908 0.709611273063151 0.95 0.9166 3178900 Maybridge4_004597 FC(F)(F)c1cc(nc(Sc2ccccc2NC(=O)c3cccs3)c1C#N)c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A22 mock treatment 0.083 0.0718 0.16 0.222 0.211 0.5 0.096 0.0996965966690804 0.195594400207021 0.4935 0.8838 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A23 mock treatment 0.091 0.0798 0.18 0.4 0.389 0.92 0.049 0.0526965966690804 0.103385266526723 0.6925 0.7372 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 A24 mock treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 0.044 0.0476965966690804 0.0935757842203084 0.1253 0.7073 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B01 mock treatment 0.313 0.302 0.68 0.5 0.489 1.15 -0.186 -0.18230340333092 -0.357660401874768 0.851 0.6148 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B02 mock treatment 0.067 0.0558 0.13 -0.2 -0.211 -0.5 -0.165 -0.16130340333092 -0.316460576187826 -0.3961 -0.6588 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B03 mock treatment -0.25 -0.261 -0.59 0.0 -0.0106 -0.02 -0.104 -0.10030340333092 -0.196784892049567 -0.4679 -0.7532 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B04 mock treatment -0.231 -0.242 -0.55 -0.2 -0.211 -0.5 -0.375 -0.37130340333092 -0.728458833057243 -1.0217 -0.9859 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B05 mock treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.013 0.0166965966690804 0.0327569939205373 0.1084 0.5874 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B06 mock treatment 0.267 0.256 0.58 -0.2 -0.211 -0.5 -0.294 -0.29030340333092 -0.569545219693325 -0.2819 -0.2968 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B07 mock treatment 0.1 0.0888 0.2 0.0 -0.0106 -0.02 0.11 0.11369659666908 0.223060950664982 0.23 0.7647 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B08 mock treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.065 0.0686965966690804 0.13477560990725 0.2857 0.6991 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B09 mock treatment 1.214 1.2 2.46 0.0 -0.0106 -0.02 0.059 0.0626965966690804 0.123004231139553 1.4767 0.5996 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B10 mock treatment -0.4 -0.411 -0.93 -0.143 -0.154 -0.36 -0.016 -0.0123034033309196 -0.0241380034566679 -0.7576 -0.7614 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B11 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.023 0.0266965966690804 0.0523759585333667 0.0013 0.021 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B12 mock treatment 0.316 0.305 0.69 0.25 0.239 0.56 0.192 0.19569659666908 0.383936460490183 0.9435 0.9749 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B13 mock treatment 0.143 0.132 0.3 0.375 0.364 0.86 0.047 0.0506965966690804 0.0994614736041572 0.7239 0.7931 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B14 mock treatment 0.308 0.297 0.67 -0.2 -0.211 -0.5 -0.047 -0.0433034033309196 -0.0849567937564391 0.0512 0.0612 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B15 mock treatment -0.167 -0.178 -0.4 -0.1 -0.111 -0.26 -0.075 -0.0713034033309196 -0.139889894672361 -0.4628 -0.9284 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B16 mock treatment -0.333 -0.344 -0.78 -0.25 -0.261 -0.61 -0.389 -0.38530340333092 -0.755925383515204 -1.2383 -0.9949 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B17 mock treatment -0.083 -0.0942 -0.21 -0.1 -0.111 -0.26 -0.116 -0.11230340333092 -0.220327649584962 -0.4 -0.9959 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B18 mock treatment 0.0 -0.0112 -0.03 -0.053 -0.0636 -0.15 -0.398 -0.39430340333092 -0.773582451666751 -0.5475 -0.6946 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B19 mock treatment 0.111 0.0998 0.23 -0.1 -0.111 -0.26 0.055 0.0586965966690804 0.115156645294421 0.0462 0.1274 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B20 mock treatment 0.182 0.171 0.39 0.3 0.289 0.68 0.241 0.24469659666908 0.480069387093047 0.8926 0.9725 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B21 mock treatment -0.4 -0.411 -0.93 0.733 0.722 1.7 -0.131 -0.12730340333092 -0.249756096504206 0.3019 0.1547 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B22 mock treatment -0.462 -0.473 -1.07 -0.167 -0.178 -0.42 0.013 0.0166965966690804 0.0327569939205373 -0.8381 -0.7313 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B23 mock treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.062 0.0656965966690804 0.128889920523401 0.1535 0.7365 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 B24 mock treatment -0.062 -0.0732 -0.16 0.0 -0.0106 -0.02 0.1 0.10369659666908 0.203441986052153 0.0079 0.0299 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C01 compound treatment 0.533 0.522 1.18 0.941 0.93 2.19 -0.51 -0.50630340333092 -0.99331485533044 1.3693 0.5117 3065750 Maybridge4_004598 FC(F)(F)c1cccc(NC(=O)CCn2cccc(c2=O)C(F)(F)F)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C02 compound treatment 0.333 0.322 0.73 0.385 0.374 0.88 0.366 0.36969659666908 0.725306444753415 1.3461 0.9956 3178901 Maybridge4_004599 Oc1ccc2c(CSc3ccc(Cl)cc3)cc(=O)oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C03 compound treatment 0.25 0.239 0.54 0.083 0.0724 0.17 0.248 0.25169659666908 0.493802662322028 0.6943 0.9255 3178902 Maybridge4_004600 CN(CCOC(=O)c1snnc1C)c2ccc(C#N)cn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C04 compound treatment -0.083 -0.0942 -0.21 -0.091 -0.102 -0.24 -0.29 -0.28630340333092 -0.561697633848193 -0.5848 -0.9049 1339676 Maybridge4_004601 Cn1nc(cc1C(=O)Nc2cccnc2)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C05 compound treatment -0.233 -0.244 -0.55 0.0 -0.0106 -0.02 -0.416 -0.41230340333092 -0.808896587969844 -0.7991 -0.8165 3065771 Maybridge4_004602 CCCNC(=O)Nc1ccc(nc1)N2CCC(CC2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C06 compound treatment 0.286 0.275 0.62 0.333 0.322 0.76 0.306 0.30969659666908 0.607592657076439 1.1464 0.9947 1741890 Maybridge4_004603 Cc1cc(C(=O)Nc2ccc(C)cc2)n(Cc3ccc(C)cc3)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C07 compound treatment 0.308 0.297 0.67 0.077 0.0664 0.16 0.228 0.23169659666908 0.454564733096369 0.7389 0.897 3065772 Maybridge4_004604 CCOC(=O)c1cc(C#N)c(Nc2ccccc2OC)nc1C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C08 compound treatment 0.467 0.456 1.03 -0.067 -0.0776 -0.18 0.282 0.28569659666908 0.560507142005648 0.8114 0.685 3065773 Maybridge4_004605 N#Cc1ccc(nc1)N2CCCNCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C09 compound treatment 0.267 0.256 0.58 0.214 0.203 0.48 0.709 0.71269659666908 1.39823693097346 1.4165 0.8929 3065774 Maybridge4_004606 Cc1nc(cs1)C(=N)NC(=O)c2ccc(OC(F)(F)F)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C10 compound treatment -0.231 -0.242 -0.55 0.579 0.568 1.34 -0.054 -0.0503034033309196 -0.0986900689854196 0.3999 0.2762 3065775 Maybridge4_004607 N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C11 compound treatment 0.2 0.189 0.43 0.231 0.22 0.52 0.322 0.32569659666908 0.638983000456966 0.914 0.9866 3065776 Maybridge4_004608 Cn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1c3ccc(OCC(F)(F)F)nc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C12 compound treatment 0.353 0.342 0.77 0.2 0.189 0.45 -0.208 -0.20430340333092 -0.400822124022992 0.4707 0.4822 3065777 Maybridge4_004609 Cc1cc(nn1C(C)(C)C)C(=O)Nc2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C13 compound treatment -1.235 -1.25 -2.81 -1.75 -1.76 -4.14 -1.156 -1.15230340333092 -2.26069996931922 -5.3182 -0.9685 3178903 Maybridge4_004610 CSc1nnc(c2cc(OCC(F)(F)F)nc(OCC(F)(F)F)c2)n1Cc3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C14 compound treatment 0.647 0.636 1.43 0.857 0.846 1.99 1.245 1.24869659666908 2.19307581672767 3.2432 0.9856 3065778 Maybridge4_004611 Fc1ccc(SCC(=O)C2(CC3CC4CC(C3)C2)C4)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C15 compound treatment 0.4 0.389 0.88 0.615 0.604 1.42 0.805 0.80869659666908 1.58657899125663 2.2429 0.9736 3178904 Maybridge4_004612 FC(F)(F)c1ccc(nc1)c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C16 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.309 0.31269659666908 0.613478346460287 0.3253 0.5293 3065781 Maybridge4_004613 Cc1cccc(NC(=S)N2CCCCC2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C17 compound treatment -0.687 -0.698 -1.57 -1.077 -1.09 -2.56 -1.314 -1.31030340333092 -2.57067961020192 -3.8699 -0.9788 3178905 Maybridge4_004614 Fc1cccc(c1)C(=O)CSC2=NNC(S2)c3ccccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C18 compound treatment 0.0 -0.0112 -0.03 -0.062 -0.0726 -0.17 -0.233 -0.22930340333092 -0.449869535555066 -0.3729 -0.7738 3065782 Maybridge4_004615 Cn1c(SCC=C)ncc1c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C19 compound treatment 0.067 0.0558 0.13 0.462 0.451 1.06 0.447 0.45069659666908 0.884220058117333 1.1963 0.8621 3178906 Maybridge4_004616 Cc1ccc(NC(=S)NC(=N)COc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C20 compound treatment -1.0 -1.01 -2.28 -1.2 -1.21 -2.85 -0.708 -0.70430340333092 -1.38177035466446 -3.7579 -0.9634 3065783 Maybridge4_004617 Sc1nnc(SCC2CC2)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C21 compound treatment -0.143 -0.154 -0.35 -0.214 -0.225 -0.53 0.972 0.97569659666908 1.91421570029088 0.5995 0.2974 1187470 Maybridge4_004618 NC(=S)c1ccc(nc1)n2cncn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C22 mock treatment -0.143 -0.154 -0.35 -0.636 -0.647 -1.52 -0.019 -0.0153034033309196 -0.0300236928405167 -1.0962 -0.7024 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C23 mock treatment 0.133 0.122 0.27 -0.077 -0.0876 -0.21 0.064 0.0676965966690804 0.132813713445967 0.1163 0.3159 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 C24 mock treatment 0.188 0.177 0.4 0.067 0.0564 0.13 -0.225 -0.22130340333092 -0.434174363864802 0.0561 0.0928 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D01 mock treatment 0.273 0.262 0.59 -0.278 -0.289 -0.68 0.064 0.0676965966690804 0.132813713445967 0.0255 0.028 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D02 mock treatment 0.25 0.239 0.54 0.133 0.122 0.29 0.298 0.30169659666908 0.591897485386175 0.8188 0.9629 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D03 mock treatment -0.6 -0.611 -1.38 -0.067 -0.0776 -0.18 -0.169 -0.16530340333092 -0.324308162032958 -1.088 -0.7624 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D04 mock treatment 0.0 -0.0112 -0.03 0.063 0.0524 0.12 -0.661 -0.65730340333092 -1.28956122098416 -0.6879 -0.5309 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D05 mock treatment 0.467 0.456 1.03 0.063 0.0524 0.12 0.052 0.0556965966690804 0.109270955910572 0.7275 0.6991 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D06 mock treatment 0.353 0.342 0.77 -0.111 -0.122 -0.29 0.081 0.0846965966690804 0.166165953287777 0.3756 0.448 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D07 mock treatment 0.4 0.389 0.88 -0.231 -0.242 -0.57 -0.373 -0.36930340333092 -0.724535040134677 -0.2404 -0.1891 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D08 mock treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 0.165 0.16869659666908 0.330965256035544 0.062 0.1602 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D09 mock treatment 0.286 0.275 0.62 -0.385 -0.396 -0.93 -0.006 -0.00230340333091962 -0.00451903884383854 -0.1822 -0.163 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D10 mock treatment 0.0 -0.0112 -0.03 0.231 0.22 0.52 0.136 0.13969659666908 0.274070258658339 0.4431 0.7547 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D11 mock treatment 0.059 0.0478 0.11 0.143 0.132 0.31 -0.047 -0.0433034033309196 -0.0849567937564391 0.193 0.5671 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D12 mock treatment 0.286 0.275 0.62 -0.143 -0.154 -0.36 0.301 0.30469659666908 0.597783174770024 0.4942 0.5293 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D13 mock treatment -0.25 -0.261 -0.59 -0.765 -0.776 -1.82 0.71 0.71369659666908 1.40019882743475 -0.5849 -0.2464 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D14 mock treatment -0.474 -0.485 -1.09 0.25 0.239 0.56 -0.143 -0.13930340333092 -0.273298854039601 -0.464 -0.3682 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D15 mock treatment 0.0 -0.0112 -0.03 0.25 0.239 0.56 0.079 0.0826965966690804 0.162242160365211 0.4043 0.6892 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D16 mock treatment 0.176 0.165 0.37 -0.375 -0.386 -0.91 0.077 0.0806965966690804 0.158318367442645 -0.2178 -0.2193 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D17 mock treatment 0.2 0.189 0.43 0.111 0.1 0.24 0.143 0.14669659666908 0.287803533887319 0.5483 0.9696 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D18 mock treatment 0.125 0.114 0.26 0.133 0.122 0.29 0.291 0.29469659666908 0.578164210157194 0.6482 0.9327 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D19 mock treatment -0.067 -0.0782 -0.18 -0.286 -0.297 -0.7 -0.192 -0.18830340333092 -0.369431780642465 -0.7178 -0.8874 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D20 mock treatment 0.077 0.0658 0.15 0.353 0.342 0.81 -0.126 -0.12230340333092 -0.239946614197791 0.4122 0.483 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D21 mock treatment -0.143 -0.154 -0.35 -0.071 -0.0816 -0.19 0.448 0.45169659666908 0.886181954578616 0.2002 0.2062 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D22 mock treatment 0.308 0.297 0.67 0.214 0.203 0.48 0.314 0.31769659666908 0.623287828766702 1.0224 0.9907 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D23 mock treatment 0.0 -0.0112 -0.03 -0.286 -0.297 -0.7 -0.113 -0.10930340333092 -0.214441960201113 -0.5412 -0.741 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 D24 mock treatment -0.375 -0.386 -0.87 -0.625 -0.636 -1.5 -0.701 -0.69730340333092 -1.36803707943548 -2.1556 -0.9773 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E01 compound treatment 0.077 0.0658 0.15 0.182 0.171 0.4 0.044 0.0476965966690804 0.0935757842203084 0.3725 0.8471 3178907 Maybridge4_004619 FC(F)(F)c1cccn(CCC(=O)Sc2ccccc2)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E02 compound treatment 0.6 0.589 1.33 0.462 0.451 1.06 0.468 0.47169659666908 0.925419883804275 1.9137 0.9888 1539590 Maybridge4_004620 Oc1ccc2c(CSc3ccccn3)cc(=O)oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E03 compound treatment 0.579 0.568 1.28 0.467 0.456 1.07 0.552 0.55569659666908 1.09021918655204 1.9883 0.9967 3178908 Maybridge4_004621 NC(=S)c1ccc(nc1)N2CCC(CC2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E04 compound treatment -0.615 -0.626 -1.41 -0.455 -0.466 -1.1 -0.87 -0.86630340333092 -1.6995975813923 -2.4285 -0.9849 3178909 Maybridge4_004622 Cc1cccc(Cl)c1OC(=O)c2cc(nn2C)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E05 compound treatment 0.143 0.132 0.3 0.188 0.177 0.42 0.718 0.72169659666908 1.41589399912501 1.23 0.8169 3065784 Maybridge4_004623 OC(=O)CCn1cc(ccc1=O)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E06 compound treatment 0.118 0.107 0.24 0.182 0.171 0.4 -0.113 -0.10930340333092 -0.214441960201113 0.248 0.4804 1605604 Maybridge4_004624 Cc1cc(C(=O)Sc2ccccc2)n(Cc3ccc(C)cc3)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E07 compound treatment 0.154 0.143 0.32 0.231 0.22 0.52 0.136 0.13969659666908 0.274070258658339 0.6435 0.9618 3065785 Maybridge4_004625 FC(F)(F)c1cccn(Cc2ccccc2)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E08 compound treatment 0.188 0.177 0.4 0.5 0.489 1.15 0.448 0.45169659666908 0.886181954578616 1.4065 0.9336 3178983 Maybridge4_004626 O=c1[nH]nc(SCc2ccccc2)n1c3ccc(OCc4ccccc4)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E09 compound treatment 0.077 0.0658 0.15 0.182 0.171 0.4 0.465 0.46869659666908 0.919534194420426 0.8494 0.8368 3065786 Maybridge4_004627 Cn1c(S)nnc1Cn2cc(ccc2=O)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E10 compound treatment 0.357 0.346 0.78 0.333 0.322 0.76 0.421 0.42469659666908 0.833210750123977 1.369 0.9992 3178984 Maybridge4_004628 CC(=O)N/C(=C/c1ccc(Cl)c(Cl)c1)/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E11 compound treatment 0.4 0.389 0.88 0.231 0.22 0.52 0.414 0.41769659666908 0.819477474894996 1.2785 0.9781 3065787 Maybridge4_004629 Cn1c(SCc2ccc(cc2)C(F)(F)F)nnc1c3ccc(OCC(F)(F)F)nc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E12 compound treatment 0.0 -0.0112 -0.03 0.25 0.239 0.56 0.07 0.0736965966690804 0.144585092213665 0.3941 0.6771 3178985 Maybridge4_004630 Clc1ccc(cc1)c2nnc(SCC3CC3)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E13 compound treatment 0.2 0.189 0.43 0.417 0.406 0.96 0.619 0.62269659666908 1.221666249458 1.5031 0.9344 3178986 Maybridge4_004631 Cc1ccccc1NC(=O)c2cccc(Cn3cc(ccc3=O)C(F)(F)F)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E14 compound treatment -0.8 -0.811 -1.83 -0.667 -0.678 -1.59 -1.094 -1.09030340333092 -2.13906238871968 -3.2109 -0.9928 1516971 Maybridge4_004632 Cc1ccc(cc1)C(=O)CSc2nnc(o2)c3cc(nn3Cc4cccc(C)c4)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E15 compound treatment -1.615 -1.63 -3.67 -1.077 -1.09 -2.56 -2.07 -2.06630340333092 -4.05387333493182 -5.9339 -0.9833 3178987 Maybridge4_004633 NNC(=N)c1ccc(cn1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E16 compound treatment 0.4 0.389 0.88 0.417 0.406 0.96 0.421 0.42469659666908 0.833210750123977 1.5391 0.9984 3065788 Maybridge4_004634 CC(C)N(CCC#N)CN1C(=O)c2ccccc2C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E17 compound treatment -0.143 -0.154 -0.35 0.091 0.0804 0.19 -0.208 -0.20430340333092 -0.400822124022992 -0.3228 -0.5732 3065812 Maybridge4_004635 CC(C)c1ccc(NC(=O)CSC2=NNC(S2)c3ccccn3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E18 compound treatment 0.0 -0.0112 -0.03 0.417 0.406 0.96 0.294 0.29769659666908 0.584049899541043 0.8747 0.7805 3065813 Maybridge4_004636 Clc1ccc(N/C(=N\C#N)/Oc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E19 compound treatment 0.538 0.527 1.19 0.0 -0.0106 -0.02 0.594 0.59769659666908 1.17261883792593 1.3482 0.8078 1232015 Maybridge4_004637 Sc1nc2CCCCc2c(c3cccs3)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E20 compound treatment -0.455 -0.466 -1.05 0.0 -0.0106 -0.02 -0.26 -0.25630340333092 -0.502840740009705 -0.9114 -0.7822 3065814 Maybridge4_004638 CC(Sc1ccc(C)cc1)C(=O)c2ccc(C)c(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E21 compound treatment -0.059 -0.0702 -0.16 0.182 0.171 0.4 -0.178 -0.17430340333092 -0.341965230184504 -0.0559 -0.1013 3065815 Maybridge4_004639 CCOC(=O)c1nc(C)nc(Sc2nnc([nH]2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E22 mock treatment 0.211 0.2 0.45 0.231 0.22 0.52 0.171 0.17469659666908 0.342736634803242 0.7573 0.9866 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E23 mock treatment -0.267 -0.278 -0.63 0.167 0.156 0.37 0.093 0.0966965966690804 0.189708710823172 -0.04 -0.0533 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 E24 mock treatment 0.0 -0.0112 -0.03 0.083 0.0724 0.17 -0.19 -0.18630340333092 -0.365507987719899 -0.1272 -0.3148 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F01 mock treatment 0.0 -0.0112 -0.03 0.077 0.0664 0.16 0.074 0.0776965966690804 0.152432678058797 0.1637 0.7449 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F02 mock treatment -0.182 -0.193 -0.44 0.636 0.625 1.47 0.107 0.11069659666908 0.217175261281134 0.7234 0.4668 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F03 mock treatment -0.091 -0.102 -0.23 0.2 0.189 0.45 -0.077 -0.0733034033309196 -0.143813687594927 0.0413 0.0791 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F04 mock treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 -0.07 -0.0663034033309196 -0.130080412365947 -0.3583 -0.9657 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F05 mock treatment 0.333 0.322 0.73 0.0 -0.0106 -0.02 0.289 0.29269659666908 0.574240417234628 0.736 0.7952 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F06 mock treatment 0.231 0.22 0.5 0.2 0.189 0.45 0.125 0.12869659666908 0.252489397584227 0.6891 0.967 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F07 mock treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 0.015 0.0186965966690804 0.0366807868431032 0.143 0.595 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F08 mock treatment -0.385 -0.396 -0.89 0.1 0.0894 0.21 0.037 0.0406965966690804 0.0798425089913278 -0.348 -0.3779 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F09 mock treatment -0.5 -0.511 -1.15 0.0 -0.0106 -0.02 -0.115 -0.11130340333092 -0.218365753123679 -0.8057 -0.6869 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F10 mock treatment 0.6 0.589 1.33 0.1 0.0894 0.21 0.145 0.14869659666908 0.291727326809885 1.0562 0.7681 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F11 mock treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 0.047 0.0506965966690804 0.0994614736041572 -0.0899 -0.3567 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F12 mock treatment -0.077 -0.0882 -0.2 -0.167 -0.178 -0.42 -0.063 -0.0593034033309196 -0.116347137136966 -0.4231 -0.887 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F13 mock treatment -0.071 -0.0822 -0.19 -0.154 -0.165 -0.39 -0.601 -0.59730340333092 -1.17184743330719 -1.007 -0.8069 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F14 mock treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.022 -0.0183034033309196 -0.0359093822243656 -0.1681 -0.717 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F15 mock treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.299 0.30269659666908 0.593859381847458 0.5508 0.7777 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F16 mock treatment -0.091 -0.102 -0.23 0.167 0.156 0.37 0.031 0.0346965966690804 0.0680711302236302 0.1188 0.2703 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F17 mock treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 -0.128 -0.12430340333092 -0.243870407120357 0.1556 0.2631 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F18 mock treatment -1.083 -1.09 -2.47 0.1 0.0894 0.21 -0.214 -0.21030340333092 -0.41259350279069 -1.5407 -0.614 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F19 mock treatment -0.182 -0.193 -0.44 0.111 0.1 0.24 0.049 0.0526965966690804 0.103385266526723 -0.0553 -0.1093 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F20 mock treatment -1.333 -1.34 -3.03 0.9 0.889 2.09 0.023 0.0266965966690804 0.0523759585333667 -0.511 -0.1388 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F21 mock treatment 0.462 0.451 1.02 0.111 0.1 0.24 -0.03 -0.0263034033309196 -0.0516045539146291 0.6933 0.6637 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F22 mock treatment 0.6 0.589 1.33 0.1 0.0894 0.21 0.214 0.21769659666908 0.427098182638408 1.1343 0.8045 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F23 mock treatment 0.0 -0.0112 -0.03 -0.4 -0.411 -0.97 0.006 0.00969659666908038 0.0190237186915567 -0.5612 -0.5807 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 F24 mock treatment -0.154 -0.165 -0.37 0.154 0.143 0.34 -0.116 -0.11230340333092 -0.220327649584962 -0.1474 -0.2686 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G01 compound treatment 0.467 0.456 1.03 -0.538 -0.549 -1.29 0.497 0.50069659666908 0.98231488118148 0.4152 0.2163 3065816 Maybridge4_004640 Cc1nc(N)nc(CSc2ccccc2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G02 compound treatment 0.417 0.406 0.91 0.417 0.406 0.96 0.619 0.62269659666908 1.221666249458 1.7855 0.9914 3065817 Maybridge4_004641 Oc1ccc2c(CSc3nnc([nH]3)c4cccs4)cc(=O)oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G03 compound treatment 0.563 0.552 1.24 1.0 0.989 2.33 1.055 1.05869659666908 2.02368548744542 3.2303 0.9713 1387671 Maybridge4_004642 CN(CCOC(=O)Nc1cccc(Cl)c1)c2ccc(C#N)cn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G04 compound treatment 0.308 0.297 0.67 0.455 0.444 1.05 0.617 0.62069659666908 1.21774245653543 1.693 0.9736 1420583 Maybridge4_004643 Clc1ccc(CSc2n[nH]c(=O)n2C3CC4CC3C=C4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G05 compound treatment 0.143 0.132 0.3 0.077 0.0664 0.16 -0.078 -0.0743034033309196 -0.14577558405621 0.1776 0.4852 3178988 Maybridge4_004644 COC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)C)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G06 compound treatment 0.278 0.267 0.6 -0.041 -0.0516 -0.12 0.081 0.0846965966690804 0.166165953287777 0.3731 0.587 3065818 Maybridge4_004645 Cc1cc(nn1Cc2ccc(C)cc2)C(=O)Sc3cccc(Cl)c3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G07 compound treatment 0.1 0.0888 0.2 0.1 0.0894 0.21 0.291 0.29469659666908 0.578164210157194 0.5708 0.8823 3178989 Maybridge4_004646 FC(F)(F)c1cccn(CC(=O)c2ccc(Cl)cc2)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G08 compound treatment 0.923 0.912 2.06 0.778 0.767 1.81 0.898 0.90169659666908 1.76903536215594 3.2503 0.9977 1219573 Maybridge4_004647 CC(C)(C)c1cc(NC(=O)CSc2n[nH]c(=O)n2c3ccc4OCCOc4c3)cc(c1)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G09 compound treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 0.321 0.32469659666908 0.637021103995683 0.5991 0.7816 3065819 Maybridge4_004648 CCOC(=O)c1cnc(nc1Sc2nnc([nH]2)c3cccs3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G10 compound treatment 0.188 0.177 0.4 -0.061 -0.0716 -0.17 -0.08 -0.0763034033309196 -0.149699376978776 0.0465 0.1015 1396971 Maybridge4_004649 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c2nnc(S)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G11 compound treatment 0.455 0.444 1.0 0.4 0.389 0.92 0.643 0.64669659666908 1.26875176452879 1.839 0.9901 3065820 Maybridge4_004650 CCOC(=O)c1cc(C#N)c(Sc2ccccc2NC(=O)c3ccccc3)nc1C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G12 compound treatment 0.267 0.256 0.58 0.231 0.22 0.52 0.759 0.76269659666908 1.49633175403761 1.4962 0.8878 1227698 Maybridge4_004651 Cc1cccc(Cn2nc(cc2C(=O)Nc3cccnc3)C(C)(C)C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G13 compound treatment -0.2 -0.211 -0.48 0.125 0.114 0.27 0.834 0.83769659666908 1.64347398863383 0.8294 0.4789 3065822 Maybridge4_004652 FC(F)(F)c1ccc(=O)n(Cc2cccc(c2)C(=O)Sc3ccccc3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G14 compound treatment 0.133 0.122 0.27 0.25 0.239 0.56 -1.497 -1.49330340333092 -2.9297066626167 -1.2077 -0.4031 3178991 Maybridge4_004653 CCOC(=O)C1CCN(CC1)c2nc(c(cc2C#N)C(=O)OCC)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G15 compound treatment 0.083 0.0718 0.16 -0.692 -0.703 -1.65 0.398 0.40169659666908 0.788087131514469 -0.4058 -0.2207 1653461 Maybridge4_004654 CC(=O)N1CCN(CC1)c2nc3ccc(Cl)cc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G16 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.568 0.57169659666908 1.12160952993257 0.8903 0.7375 3178992 Maybridge4_004655 CC(C)N(CCC#N)C(=S)Nc1c(C)cccc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G17 compound treatment -0.143 -0.154 -0.35 -0.25 -0.261 -0.61 0.235 0.23869659666908 0.46829800832535 -0.2842 -0.3359 3065823 Maybridge4_004656 COC(=N)NC(=S)Nc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G18 compound treatment -0.526 -0.537 -1.21 -0.533 -0.544 -1.28 -0.327 -0.32330340333092 -0.634287802915662 -1.8036 -0.9635 1122990 Maybridge4_004657 CC(C)NC(=O)Nc1nc(Nc2ccc(Cl)cc2)n[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G19 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 0.125 0.12869659666908 0.252489397584227 -0.019 -0.0522 3178993 Maybridge4_004658 N1N=C(NC1c2cccnc2)c3cnccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G20 compound treatment -0.769 -0.78 -1.76 0.0 -0.0106 -0.02 0.077 0.0806965966690804 0.158318367442645 -0.9383 -0.5313 1235857 Maybridge4_004659 Cc1c(C#N)c(=N)n(nc1C(=O)Nc2ccccc2)c3ccc(cc3)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G21 compound treatment 0.8 0.789 1.78 0.0 -0.0106 -0.02 0.247 0.25069659666908 0.491840765860745 1.2961 0.7025 3178994 Maybridge4_004660 CCOC(=O)c1sc2nc(c(cc2c1NC(=O)C)C(=O)OCC)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G22 mock treatment -0.077 -0.0882 -0.2 -0.409 -0.42 -0.99 -0.016 -0.0123034033309196 -0.0241380034566679 -0.6986 -0.6936 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G23 mock treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.055 -0.0513034033309196 -0.100651965446703 -0.2228 -0.7957 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 G24 mock treatment -0.067 -0.0782 -0.18 0.077 0.0664 0.16 0.163 0.16669659666908 0.327041463112978 0.1773 0.4399 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H01 mock treatment 0.188 0.177 0.4 0.048 0.0374 0.09 0.195 0.19869659666908 0.389822149874032 0.506 0.8965 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H02 mock treatment -0.231 -0.242 -0.55 0.333 0.322 0.76 0.249 0.25269659666908 0.495764558783311 0.409 0.3866 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H03 mock treatment 0.385 0.374 0.84 0.231 0.22 0.52 0.443 0.44669659666908 0.876372472272201 1.2918 0.9774 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H04 mock treatment -0.077 -0.0882 -0.2 -0.083 -0.0936 -0.22 0.033 0.0366965966690804 0.0719949231461961 -0.2003 -0.6562 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H05 mock treatment -0.148 -0.159 -0.36 0.063 0.0524 0.12 0.458 0.46169659666908 0.905800919191445 0.387 0.3941 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H06 mock treatment 0.143 0.132 0.3 0.0 -0.0106 -0.02 -0.028 -0.0243034033309196 -0.0476807609920632 0.1297 0.4294 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H07 mock treatment -0.875 -0.886 -2.0 0.231 0.22 0.52 -0.036 -0.0323034033309196 -0.0633759326823267 -0.8905 -0.4313 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H08 mock treatment 0.286 0.275 0.62 0.438 0.427 1.01 0.333 0.33669659666908 0.660563861531078 1.3196 0.9751 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H09 mock treatment 0.143 0.132 0.3 0.154 0.143 0.34 -0.192 -0.18830340333092 -0.369431780642465 0.1531 0.263 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H10 mock treatment 0.143 0.132 0.3 0.7 0.689 1.62 -0.047 -0.0433034033309196 -0.0849567937564391 1.0589 0.6413 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H11 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.166 0.16969659666908 0.332927152496827 0.1633 0.4878 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H12 mock treatment -0.187 -0.198 -0.45 0.067 0.0564 0.13 0.048 0.0516965966690804 0.10142337006544 -0.1227 -0.2573 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H13 mock treatment -0.062 -0.0732 -0.16 0.391 0.38 0.89 0.046 0.0496965966690804 0.0974995771428743 0.4778 0.522 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H14 mock treatment 0.067 0.0558 0.13 -0.167 -0.178 -0.42 -0.867 -0.86330340333092 -1.69371189200845 -1.1464 -0.6555 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H15 mock treatment 0.133 0.122 0.27 0.143 0.132 0.31 0.039 0.0426965966690804 0.0837663019138937 0.3868 0.913 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H16 mock treatment -0.143 -0.154 -0.35 0.167 0.156 0.37 0.168 0.17169659666908 0.336850945419393 0.2063 0.3393 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H17 mock treatment 0.0 -0.0112 -0.03 0.385 0.374 0.88 0.178 0.18169659666908 0.356469910032222 0.6998 0.7362 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H18 mock treatment 0.267 0.256 0.58 0.0 -0.0106 -0.02 0.111 0.11469659666908 0.225022847126265 0.4485 0.7239 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H19 mock treatment 0.353 0.342 0.77 0.083 0.0724 0.17 0.159 0.16269659666908 0.319193877267846 0.7275 0.8546 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H20 mock treatment 0.077 0.0658 0.15 0.357 0.346 0.81 -0.045 -0.0413034033309196 -0.0810330008338732 0.5094 0.612 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H21 mock treatment 0.313 0.302 0.68 0.353 0.342 0.81 0.234 0.23769659666908 0.466336111864067 1.1271 0.9776 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H22 mock treatment 0.143 0.132 0.3 0.714 0.703 1.65 0.123 0.12669659666908 0.248565604661661 1.2705 0.7475 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H23 mock treatment 0.067 0.0558 0.13 -0.071 -0.0816 -0.19 0.253 0.25669659666908 0.503612144628443 0.2526 0.4564 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 H24 mock treatment 0.063 0.0518 0.12 0.071 0.0604 0.14 -0.062 -0.0583034033309196 -0.114385240675683 0.0835 0.3853 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I01 compound treatment 0.4 0.389 0.88 0.077 0.0664 0.16 -0.004 -3.0340333091962E-4 -5.95245921272659E-4 0.5959 0.6693 3178995 Maybridge4_004661 FC(F)(F)COc1ccc(cn1)C(=O)NC(=O)NN2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I02 compound treatment 0.429 0.418 0.94 0.769 0.758 1.78 1.492 1.49569659666908 2.37765969395626 2.9466 0.9449 3065824 Maybridge4_004662 Oc1nnc(SCc2cc(=O)oc3cc(O)ccc23)n1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I03 compound treatment -0.125 -0.136 -0.31 -0.154 -0.165 -0.39 -0.243 -0.23930340333092 -0.469488500167895 -0.6718 -0.9857 3178996 Maybridge4_004663 Cc1noc(COc2ccccc2)c1C(=O)Sc3ccc(C)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I04 compound treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 -0.408 -0.40430340333092 -0.79320141627958 -0.6376 -0.7559 3065825 Maybridge4_004664 Cc1c(C#N)c(Sc2ccccc2Cl)nc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I05 compound treatment 0.286 0.275 0.62 0.083 0.0724 0.17 0.206 0.20969659666908 0.411403010948145 0.6935 0.9091 3178997 Maybridge4_004665 COC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)Nc3ccc(Cl)cc3)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I06 compound treatment 0.0 -0.0112 -0.03 0.455 0.444 1.05 0.217 0.22069659666908 0.432983872022257 0.8391 0.7413 1622413 Maybridge4_004666 COc1ccc(SC(=O)c2cc(C)n(Cc3c(Cl)cccc3Cl)n2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I07 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.323 0.32669659666908 0.640944896918249 0.4596 0.6898 3178998 Maybridge4_004667 FC(F)(F)c1ccc(=O)n(CC(=O)c2ccc(C#N)cc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I08 compound treatment 0.158 0.147 0.33 0.286 0.275 0.65 0.224 0.22769659666908 0.446717147251237 0.8231 0.9641 3065827 Maybridge4_004668 CSc1n[nH]c(=O)n1c2ccc3OCCOc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I09 compound treatment 0.357 0.346 0.78 0.25 0.239 0.56 0.242 0.24569659666908 0.48203128355433 1.0535 0.9794 3065847 Maybridge4_004669 CCOC(=O)c1cc(C#N)c(Sc2n[nH]c(=O)n2Cc3ccc(cc3)C(F)(F)F)nc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I10 compound treatment 2.077 2.07 3.09 0.294 0.283 0.67 0.466 0.46969659666908 0.921496090881709 2.699 0.8205 3065848 Maybridge4_004670 CC(C)(C)NC(=O)[C@H]1C[C@H]2CCCC[C@H]2CN1C(=O)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I11 compound treatment 0.133 0.122 0.27 0.083 0.0724 0.17 0.477 0.48069659666908 0.943076951955821 0.8014 0.8039 3065849 Maybridge4_004671 FC(F)(F)c1ccc(nc1)C(=N)NC(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I12 compound treatment 0.4 0.389 0.88 0.167 0.156 0.37 0.516 0.51969659666908 1.01959091394586 1.3071 0.9377 1418931 Maybridge4_004672 Cc1cc(C)c(Cn2nc(cc2C(=O)NN3CCOCC3)C(C)(C)C)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I13 compound treatment 0.643 0.632 1.42 0.5 0.489 1.15 1.155 1.15869659666908 2.11625699509944 2.7088 0.9679 3065850 Maybridge4_004673 FC(F)(F)c1ccc(=O)n(Cc2cccc(c2)C(=O)NC(=N)c3ccc(Cl)cc3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I14 compound treatment 0.231 0.22 0.5 0.154 0.143 0.34 0.807 0.81069659666908 1.59050278417919 1.3991 0.8232 1208016 Maybridge4_004674 COC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I15 compound treatment 0.167 0.156 0.35 0.4 0.389 0.92 0.369 0.37269659666908 0.731192134137264 1.1539 0.943 1224162 Maybridge4_004675 CC(C)(C)C(=O)N1CCN(CC1)c2nc3ccc(Cl)cc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I16 compound treatment 0.0 -0.0112 -0.03 0.133 0.122 0.29 -0.147 -0.14330340333092 -0.281146439884733 -0.0106 -0.0263 3065852 Maybridge4_004676 CCN(C(=S)Nc1ccc(C)cc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I17 compound treatment -0.077 -0.0882 -0.2 -0.083 -0.0936 -0.22 -0.013 -0.00930340333091962 -0.0182523140728191 -0.2524 -0.8494 3178999 Maybridge4_004677 Clc1ccc(cc1)c2nnc(Sc3nc(ns3)c4cccs4)[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I18 compound treatment -0.067 -0.0782 -0.18 -0.364 -0.375 -0.88 -0.403 -0.39930340333092 -0.783391933973165 -1.0628 -0.8915 3065853 Maybridge4_004678 CCCNC(=O)Nc1nc(Nc2ccc(Cl)cc2)n[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I19 compound treatment -0.095 -0.106 -0.24 -0.182 -0.193 -0.45 -0.021 -0.0173034033309196 -0.0339474857630826 -0.4193 -0.8166 3179000 Maybridge4_004679 FC(F)(F)c1ccncc1C(=O)NC(=N)c2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I20 compound treatment 0.267 0.256 0.58 0.167 0.156 0.37 0.043 0.0466965966690804 0.0916138877590255 0.5983 0.8669 3179001 Maybridge4_004680 CC(Sc1ccc(C)cc1)C(=O)Nc2ccc(cc2)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I21 compound treatment -1.048 -1.06 -2.39 0.727 0.716 1.69 1.388 1.39169659666908 2.30418699400152 0.925 0.2486 3065854 Maybridge4_004681 Sc1nnc(s1)c2cnccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I22 mock treatment 0.368 0.357 0.8 0.25 0.239 0.56 0.342 0.34569659666908 0.678220929682624 1.1811 0.9897 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I23 mock treatment 0.063 0.0518 0.12 0.154 0.143 0.34 0.013 0.0166965966690804 0.0327569939205373 0.2811 0.7841 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 I24 mock treatment 0.267 0.256 0.58 -0.333 -0.344 -0.81 0.064 0.0676965966690804 0.132813713445967 -0.0571 -0.057 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J01 mock treatment 0.286 0.275 0.62 0.071 0.0604 0.14 0.079 0.0826965966690804 0.162242160365211 0.5334 0.8131 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J02 mock treatment 0.154 0.143 0.32 0.167 0.156 0.37 0.088 0.0916965966690804 0.179899228516758 0.5022 0.9639 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J03 mock treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.242 0.24569659666908 0.48203128355433 0.3678 0.714 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J04 mock treatment 0.313 0.302 0.68 0.2 0.189 0.45 0.198 0.20169659666908 0.395707839257881 0.8785 0.9714 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J05 mock treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 -0.114 -0.11030340333092 -0.216403856662396 0.0933 0.2036 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J06 mock treatment 0.083 0.0718 0.16 0.1 0.0894 0.21 0.157 0.16069659666908 0.315270084345281 0.3969 0.9631 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J07 mock treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 -0.029 -0.0253034033309196 -0.0496426574533461 0.2027 0.4722 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J08 mock treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.131 0.13469659666908 0.264260776351924 0.2595 0.7661 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J09 mock treatment 0.308 0.297 0.67 0.0 -0.0106 -0.02 0.166 0.16969659666908 0.332927152496827 0.5641 0.7545 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J10 mock treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 -0.201 -0.19730340333092 -0.387088848794012 0.0079 0.0137 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J11 mock treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 0.087 0.0906965966690804 0.177937332055475 0.3281 0.9969 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J12 mock treatment 0.0 -0.0112 -0.03 0.077 0.0664 0.16 -0.25 -0.24630340333092 -0.483221775396876 -0.2033 -0.3999 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J13 mock treatment 0.389 0.378 0.85 0.4 0.389 0.92 0.514 0.51769659666908 1.01566712102329 1.607 0.9974 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J14 mock treatment 0.353 0.342 0.77 0.0 -0.0106 -0.02 0.274 0.27769659666908 0.544811970315385 0.745 0.7892 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J15 mock treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 -0.998 -0.99430340333092 -1.95072032843651 -1.0316 -0.5263 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J16 mock treatment -0.158 -0.169 -0.38 0.286 0.275 0.65 0.122 0.12569659666908 0.246603708200378 0.2963 0.3745 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J17 mock treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 -0.158 -0.15430340333092 -0.302727300958845 0.0435 0.0862 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J18 mock treatment -0.067 -0.0782 -0.18 0.214 0.203 0.48 0.083 0.0866965966690804 0.170089746210343 0.2728 0.5074 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J19 mock treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 -0.016 -0.0123034033309196 -0.0241380034566679 -0.1936 -0.6719 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J20 mock treatment 0.462 0.451 1.02 0.2 0.189 0.45 0.352 0.35569659666908 0.697839894295454 1.2469 0.9512 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J21 mock treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 0.287 0.29069659666908 0.570316624312063 0.3928 0.6696 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J22 mock treatment 0.182 0.171 0.39 0.333 0.322 0.76 0.302 0.30569659666908 0.599745071231307 1.0065 0.967 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J23 mock treatment -0.182 -0.193 -0.44 0.0 -0.0106 -0.02 -0.044 -0.0403034033309196 -0.0790711043725902 -0.3114 -0.7026 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 J24 mock treatment -0.143 -0.154 -0.35 0.0 -0.0106 -0.02 -0.011 -0.00730340333091962 -0.0143285211502532 -0.2233 -0.6403 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K01 compound treatment 0.125 0.114 0.26 0.231 0.22 0.52 0.35 0.35369659666908 0.693916101372888 0.8481 0.9388 3065855 Maybridge4_004682 Oc1c/c(=N\c2ccc(Cl)cc2)/nc(COc3ccccc3)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K02 compound treatment -0.733 -0.744 -1.68 -0.231 -0.242 -0.57 -0.467 -0.46330340333092 -0.908953307495274 -1.8213 -0.9149 3179002 Maybridge4_004683 Cc1cc(nn1C(C)(C)C)C(=O)Sc2cccc(c2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K03 compound treatment 0.533 0.522 1.18 0.133 0.122 0.29 0.873 0.87669659666908 1.71998795062387 1.8384 0.874 3179003 Maybridge4_004684 Cc1noc(COc2ccccc2)c1C(=O)Sc3ccc(F)cc3F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K04 compound treatment 0.25 0.239 0.54 -0.1 -0.111 -0.26 -0.327 -0.32330340333092 -0.634287802915662 -0.2056 -0.2359 3065857 Maybridge4_004685 Cc1c(C#N)c(Sc2cccc(c2)C(F)(F)F)nc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K05 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.215 0.21869659666908 0.429060079099691 0.3546 0.7411 3179004 Maybridge4_004686 CSc1nc(CSc2ccc(Cl)cc2)nc(C3CC3)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K06 compound treatment 0.286 0.275 0.62 0.227 0.216 0.51 -0.109 -0.10530340333092 -0.206594374355981 0.5323 0.6429 3065858 Maybridge4_004687 Cc1cc(nn1Cc2c(Cl)cccc2Cl)C(=O)SCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K07 compound treatment 0.273 0.262 0.59 0.2 0.189 0.45 0.224 0.22769659666908 0.446717147251237 0.8559 0.9907 3179005 Maybridge4_004688 CCOC(=O)c1cc(C#N)c(Oc2ccc(C)cc2)nc1C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K08 compound treatment 0.467 0.456 1.03 0.333 0.322 0.76 0.281 0.28469659666908 0.558545245544365 1.3536 0.9711 3065859 Maybridge4_004689 CC(C)OC(=O)Nc1cc(Cl)cc(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K09 compound treatment -0.412 -0.423 -0.95 -0.273 -0.284 -0.67 -0.257 -0.25330340333092 -0.496955050625856 -1.2228 -0.9661 3179006 Maybridge4_004690 FC(F)(F)C1CCN(CC1)c2ncccc2NC(=S)Nc3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K10 compound treatment 0.357 0.346 0.78 0.667 0.656 1.54 0.106 0.10969659666908 0.215213364819851 1.4659 0.8409 1235731 Maybridge4_004691 S=C(NC1CCCC1)N2CCCN(CC2)c3ccc(C#N)cn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K11 compound treatment -0.389 -0.4 -0.9 0.1 0.0894 0.21 -0.048 -0.0443034033309196 -0.086918690217722 -0.4495 -0.4832 3179007 Maybridge4_004692 FC(F)(F)c1ccc(nc1)C(=N)NC(=O)c2cccc(c2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K12 compound treatment 0.333 0.322 0.73 0.385 0.374 0.88 0.143 0.14669659666908 0.287803533887319 1.0935 0.9292 1285775 Maybridge4_004693 Cc1onc(c1c2csc(CCn3c(=O)oc4ccccc34)n2)c5c(Cl)cccc5Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K13 compound treatment 0.4 0.389 0.88 0.909 0.898 2.11 0.326 0.32969659666908 0.646830586302097 2.0997 0.8831 3065861 Maybridge4_004694 NNC(=O)c1cccc(n1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K14 compound treatment 0.308 0.297 0.67 0.0 -0.0106 -0.02 -0.051 -0.0473034033309196 -0.0928043796015708 0.3183 0.471 3179092 Maybridge4_004695 CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K15 compound treatment -0.929 -0.94 -2.12 -0.6 -0.611 -1.44 -1.804 -1.80030340333092 -3.53200887623056 -4.092 -0.9381 3065862 Maybridge4_004696 FC(F)(F)c1ccc(nc1)c2nnc(S)s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K16 compound treatment 0.182 0.171 0.39 0.2 0.189 0.45 0.431 0.43469659666908 0.852829714736806 0.972 0.9378 3065863 Maybridge4_004697 CC(C)N(CCC#N)C(=S)Nc1ccc(Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K17 compound treatment 0.733 0.722 1.63 0.727 0.716 1.69 0.972 0.97569659666908 1.91421570029088 3.0176 0.9975 3179093 Maybridge4_004698 CC(C)C(=N)NC(=S)Nc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K18 compound treatment 0.2 0.189 0.43 0.138 0.127 0.3 0.224 0.22769659666908 0.446717147251237 0.6767 0.9865 1330597 Maybridge4_004699 CS(=O)(=O)c1ccc(cc1)C(=O)Nc2ccccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K19 compound treatment 0.182 0.171 0.39 0.1 0.0894 0.21 -0.01 -0.00630340333091962 -0.0123666246889703 0.3366 0.7669 3179094 Maybridge4_004700 N=C(NC(=O)N1CCOCC1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K20 compound treatment 0.733 0.722 1.63 -0.182 -0.193 -0.45 0.167 0.17069659666908 0.33488904895811 0.8711 0.5059 3065864 Maybridge4_004701 CN(C)/C=N/c1ncc(Br)cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K21 compound treatment 0.294 0.283 0.64 -0.071 -0.0816 -0.19 0.367 0.37069659666908 0.727268341214698 0.6771 0.6868 3179095 Maybridge4_004702 CC(C)(C)C(=O)CSc1nnc(s1)c2cnccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K22 mock treatment -0.6 -0.611 -1.38 0.429 0.418 0.98 -0.103 -0.0993034033309196 -0.194822995588284 -0.3395 -0.1992 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K23 mock treatment 0.143 0.132 0.3 0.0 -0.0106 -0.02 0.424 0.42769659666908 0.839096439507825 0.6416 0.7205 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 K24 mock treatment 0.1 0.0888 0.2 0.267 0.256 0.6 0.447 0.45069659666908 0.884220058117333 0.9744 0.8948 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L01 mock treatment -0.059 -0.0702 -0.16 0.0 -0.0106 -0.02 -0.437 -0.43330340333092 -0.850096413656785 -0.5965 -0.6896 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L02 mock treatment -0.133 -0.144 -0.32 -0.067 -0.0776 -0.18 -1.355 -1.35130340333092 -2.65111736511452 -1.8236 -0.6812 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L03 mock treatment -0.125 -0.136 -0.31 0.0 -0.0106 -0.02 0.178 0.18169659666908 0.356469910032222 0.0142 0.0302 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L04 mock treatment 0.067 0.0558 0.13 -0.059 -0.0696 -0.16 0.279 0.28269659666908 0.554621452621799 0.2984 0.5041 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L05 mock treatment 0.045 0.0338 0.08 0.353 0.342 0.81 0.153 0.15669659666908 0.307422498500149 0.6866 0.7932 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L06 mock treatment 0.056 0.0448 0.1 0.125 0.114 0.27 0.258 0.26169659666908 0.513421626934857 0.5102 0.867 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L07 mock treatment 0.063 0.0518 0.12 -0.154 -0.165 -0.39 0.262 0.26569659666908 0.521269212779989 0.1449 0.2196 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L08 mock treatment 0.0 -0.0112 -0.03 0.143 0.132 0.31 0.086 0.0896965966690804 0.175975435594192 0.2669 0.7442 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L09 mock treatment -0.176 -0.187 -0.42 0.167 0.156 0.37 -0.531 -0.52730340333092 -1.03451468101738 -0.6284 -0.5342 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L10 mock treatment 0.176 0.165 0.37 0.2 0.189 0.45 -0.156 -0.15230340333092 -0.298803508036279 0.2993 0.4586 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L11 mock treatment 0.333 0.322 0.73 0.0 -0.0106 -0.02 0.081 0.0846965966690804 0.166165953287777 0.5004 0.672 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L12 mock treatment -0.062 -0.0732 -0.16 0.133 0.122 0.29 0.074 0.0776965966690804 0.152432678058797 0.1591 0.4355 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L13 mock treatment -0.267 -0.278 -0.63 -0.143 -0.154 -0.36 -1.179 -1.17530340333092 -2.30582358792873 -1.9019 -0.787 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L14 mock treatment 0.231 0.22 0.5 -0.105 -0.116 -0.27 -0.573 -0.56930340333092 -1.11691433239126 -0.5158 -0.412 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L15 mock treatment 0.0 -0.0112 -0.03 0.25 0.239 0.56 0.348 0.35169659666908 0.689992308450322 0.709 0.7957 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L16 mock treatment 0.333 0.322 0.73 0.1 0.0894 0.21 0.269 0.27269659666908 0.53500248800897 0.8491 0.9174 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L17 mock treatment -0.269 -0.28 -0.63 0.053 0.0424 0.1 -0.063 -0.0593034033309196 -0.116347137136966 -0.3742 -0.5758 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L18 mock treatment 0.333 0.322 0.73 0.063 0.0524 0.12 0.592 0.59569659666908 1.16869504500336 1.1648 0.8434 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L19 mock treatment 0.308 0.297 0.67 0.35 0.339 0.8 0.227 0.23069659666908 0.452602836635086 1.1086 0.976 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L20 mock treatment 0.0 -0.0112 -0.03 0.188 0.177 0.42 0.056 0.0596965966690804 0.117118541755704 0.294 0.6772 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L21 mock treatment 0.0 -0.0112 -0.03 -0.062 -0.0726 -0.17 -0.409 -0.40530340333092 -0.795163312740863 -0.5722 -0.7032 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L22 mock treatment 0.222 0.211 0.48 -1.2 -1.21 -2.85 0.086 0.0896965966690804 0.175975435594192 -1.2683 -0.4384 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L23 mock treatment 0.0 -0.0112 -0.03 0.133 0.122 0.29 0.131 0.13469659666908 0.264260776351924 0.3043 0.7769 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 L24 mock treatment 0.059 0.0478 0.11 0.125 0.114 0.27 0.043 0.0466965966690804 0.0916138877590255 0.2705 0.8897 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M01 compound treatment 0.5 0.489 1.1 0.538 0.527 1.24 -0.364 -0.36030340333092 -0.706877971983131 0.9444 0.5236 3065865 Maybridge4_004703 FC(F)(F)c1cccn(CCc2nc(cs2)c3ccccc3)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M02 compound treatment 0.0 -0.0112 -0.03 0.167 0.156 0.37 0.004 0.00769659666908038 0.0150999257689909 0.2066 0.5597 3179096 Maybridge4_004704 Cc1cc(nn1C(C)(C)C)C(=O)Sc2cccc(Br)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M03 compound treatment -0.417 -0.428 -0.97 -0.091 -0.102 -0.24 -0.551 -0.54730340333092 -1.07375261024304 -1.3151 -0.8987 3179097 Maybridge4_004705 CN(CCOC(=O)c1ccc(Cl)cc1)c2ncc(cc2Cl)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M04 compound treatment 0.077 0.0658 0.15 0.308 0.297 0.7 0.128 0.13169659666908 0.258375086968075 0.6388 0.84 3065866 Maybridge4_004706 Cc1c(C#N)c(Sc2n[nH]c(=O)n2C3CCCCC3)nc4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M05 compound treatment 0.357 0.346 0.78 0.385 0.374 0.88 0.728 0.73169659666908 1.43551296373784 1.7874 0.9631 3065894 Maybridge4_004707 CCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c3cccc(c3)C(F)(F)F)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M06 compound treatment 2.056 2.04 3.08 0.308 0.297 0.7 1.934 1.93769659666908 2.63663865304716 3.7017 0.9005 3065895 Maybridge4_004708 OC(C(O)c1nc2cc(C#N)ccc2[nH]1)c3nc4cc(C#N)ccc4[nH]3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M07 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 0.154 0.15769659666908 0.309384394961432 0.2421 0.7154 3065896 Maybridge4_004709 CCOC(=O)c1cc(C#N)c(Sc2nnc([nH]2)C(C)(C)C)nc1C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M08 compound treatment -0.062 -0.0732 -0.16 0.0 -0.0106 -0.02 -0.018 -0.0143034033309196 -0.0280617963792338 -0.1258 -0.7437 3065897 Maybridge4_004710 NC(=S)Cc1ccc(Cl)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M09 compound treatment -0.526 -0.537 -1.21 -1.077 -1.09 -2.56 -1.072 -1.06830340333092 -2.09590066657145 -3.3863 -0.9615 3065898 Maybridge4_004711 FC(F)(F)C1CCN(CC1)c2ncccc2NC(=S)Nc3cccc(c3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M10 compound treatment 0.714 0.703 1.58 0.333 0.322 0.76 0.518 0.52169659666908 1.02351470686842 1.9435 0.956 1643927 Maybridge4_004712 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c2nnc(S)n2CC3CCCO3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M11 compound treatment 0.071 0.0598 0.13 0.25 0.239 0.56 0.217 0.22069659666908 0.432983872022257 0.653 0.9031 3065900 Maybridge4_004713 FC(F)(F)c1ccc(=O)n(Cc2cccc(C#N)c2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M12 compound treatment -0.071 -0.0822 -0.19 -0.143 -0.154 -0.36 0.031 0.0346965966690804 0.0680711302236302 -0.2762 -0.671 1263587 Maybridge4_004714 COc1ccccc1OCc2nc(cs2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M13 compound treatment 1.0 0.989 2.23 0.923 0.912 2.15 1.621 1.62469659666908 2.46139843235308 3.9472 0.9983 3179098 Maybridge4_004715 FC(F)(F)c1ccc(cc1)C(=N)NC(=O)CCn2c(=O)oc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M14 compound treatment -1.308 -1.32 -2.97 -1.273 -1.28 -3.02 -1.205 -1.20130340333092 -2.35683289592208 -4.8208 -0.9942 1136340 Maybridge4_004716 CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)CC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M15 compound treatment 0.0 -0.0112 -0.03 -0.3 -0.311 -0.73 -0.286 -0.28230340333092 -0.553850048003061 -0.7561 -0.8244 3179099 Maybridge4_004717 FC(F)(F)c1ccc(nc1)c2nnc(SCC=C)s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M16 compound treatment -0.5 -0.511 -1.15 0.0 -0.0106 -0.02 -0.517 -0.51330340333092 -1.00704813055942 -1.261 -0.8239 1122167 Maybridge4_004718 O=C(N1CCN(CCOc2ccccc2)CC1)c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M17 compound treatment 0.714 0.703 1.58 0.5 0.489 1.15 0.814 0.81769659666908 1.60423605940817 2.5056 0.9897 3179100 Maybridge4_004719 FC(F)(F)COc1ccc(cn1)C(=O)NC(=N)c2ccc(cc2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M18 compound treatment -0.231 -0.242 -0.55 0.296 0.285 0.67 1.087 1.09069659666908 2.05419553842649 1.2585 0.5646 3065901 Maybridge4_004720 CNC(=O)Nc1nc2cccnc2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M19 compound treatment 0.0 -0.0112 -0.03 -1.4 -1.41 -3.32 -1.202 -1.19830340333092 -2.35094720653823 -3.2877 -0.8084 1030287 Maybridge4_004721 CSc1nc(O)cc(O)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M20 compound treatment 0.059 0.0478 0.11 -0.5 -0.511 -1.2 -0.708 -0.70430340333092 -1.38177035466446 -1.429 -0.7792 3179101 Maybridge4_004722 Cc1nc(N/C=N/O)c(Br)cc1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M21 compound treatment -0.059 -0.0702 -0.16 -0.077 -0.0876 -0.21 -0.313 -0.30930340333092 -0.606821252457701 -0.5606 -0.8493 3179102 Maybridge4_004723 Cc1nc(c(s1)C(=O)Sc2ccc(C)cc2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M22 mock treatment 0.143 0.132 0.3 0.25 0.239 0.56 -0.191 -0.18730340333092 -0.367469884181182 0.2846 0.3871 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M23 mock treatment -0.133 -0.144 -0.32 -0.083 -0.0936 -0.22 -0.137 -0.13330340333092 -0.261527475271904 -0.4657 -0.9874 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 M24 mock treatment 0.143 0.132 0.3 0.25 0.239 0.56 0.137 0.14069659666908 0.276032155119622 0.6561 0.9453 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N01 mock treatment 0.556 0.545 1.23 -0.286 -0.297 -0.7 0.362 0.36569659666908 0.717458858908283 0.7204 0.4548 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N02 mock treatment 0.0 -0.0112 -0.03 0.353 0.342 0.81 0.376 0.37969659666908 0.744925409366244 0.8806 0.8024 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N03 mock treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 0.24 0.24369659666908 0.478107490631765 0.4475 0.7757 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N04 mock treatment 0.313 0.302 0.68 0.182 0.171 0.4 0.119 0.12269659666908 0.240718018816529 0.7646 0.9249 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N05 mock treatment 0.273 0.262 0.59 0.091 0.0804 0.19 -0.001 0.00269659666908038 0.00529044346257616 0.453 0.7309 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N06 mock treatment 0.105 0.0938 0.21 -0.013 -0.0236 -0.06 0.262 0.26569659666908 0.521269212779989 0.391 0.6918 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N07 mock treatment -0.1 -0.111 -0.25 0.0 -0.0106 -0.02 -0.062 -0.0583034033309196 -0.114385240675683 -0.2251 -0.8138 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N08 mock treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.085 0.0886965966690804 0.174013539132909 0.1796 0.7514 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N09 mock treatment 0.333 0.322 0.73 0.308 0.297 0.7 0.079 0.0826965966690804 0.162242160365211 0.9164 0.8977 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N10 mock treatment -0.1 -0.111 -0.25 -0.059 -0.0696 -0.16 0.031 0.0346965966690804 0.0680711302236302 -0.1999 -0.6512 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N11 mock treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.051 -0.0473034033309196 -0.0928043796015708 -0.2009 -0.8051 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N12 mock treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 -0.581 -0.57730340333092 -1.13260950408153 -0.783 -0.6808 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N13 mock treatment 0.231 0.22 0.5 -0.5 -0.511 -1.2 0.181 0.18469659666908 0.362355599416071 -0.1982 -0.1469 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N14 mock treatment -0.25 -0.261 -0.59 0.214 0.203 0.48 -0.228 -0.22430340333092 -0.440060053248651 -0.3177 -0.3622 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N15 mock treatment 0.067 0.0558 0.13 0.182 0.171 0.4 0.145 0.14869659666908 0.291727326809885 0.4739 0.9231 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N16 mock treatment -0.231 -0.242 -0.55 0.091 0.0804 0.19 0.182 0.18569659666908 0.364317495877354 0.0044 0.0065 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N17 mock treatment 0.2 0.189 0.43 0.1 0.0894 0.21 0.183 0.18669659666908 0.366279392338637 0.5787 0.965 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N18 mock treatment 0.267 0.256 0.58 0.0 -0.0106 -0.02 0.071 0.0746965966690804 0.146546988674948 0.4032 0.677 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N19 mock treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 -0.144 -0.14030340333092 -0.275260750500884 -0.0371 -0.102 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N20 mock treatment 0.273 0.262 0.59 0.0 -0.0106 -0.02 0.068 0.0716965966690804 0.140661299291099 0.4076 0.6712 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N21 mock treatment 0.286 0.275 0.62 0.083 0.0724 0.17 0.143 0.14669659666908 0.287803533887319 0.6222 0.8838 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N22 mock treatment -0.111 -0.122 -0.28 -0.062 -0.0726 -0.17 0.258 0.26169659666908 0.513421626934857 0.0389 0.064 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N23 mock treatment 0.1 0.0888 0.2 0.0 -0.0106 -0.02 0.026 0.0296965966690804 0.0582616479172155 0.1349 0.6422 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 N24 mock treatment 0.176 0.165 0.37 0.2 0.189 0.45 0.213 0.21669659666908 0.425136286177125 0.7172 0.9972 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O01 compound treatment 0.222 0.211 0.48 -0.182 -0.193 -0.45 0.019 0.0226965966690804 0.0445283726882349 0.0385 0.0585 3065902 Maybridge4_004724 Cc1nn(c(N)c1C(=S)N)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O02 compound treatment 0.385 0.374 0.84 -0.333 -0.344 -0.81 0.699 0.70269659666908 1.37861796636063 0.8158 0.4515 1470895 Maybridge4_004725 CCOC(=O)c1cc(Sc2ccccc2NC(=O)c3ccccc3)cc(n1)C(=O)OCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O03 compound treatment 0.214 0.203 0.46 -0.154 -0.165 -0.39 0.373 0.37669659666908 0.739039719982395 0.4671 0.491 3065903 Maybridge4_004726 Cc1cc(no1)c2nnc(SCC(=O)c3ccccc3Cl)n2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O04 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 0.178 0.18169659666908 0.356469910032222 0.4311 0.9553 1417512 Maybridge4_004727 Cc1c(C#N)c(Sc2ccccc2NC(=O)c3ccccc3)nc4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O05 compound treatment -0.875 -0.886 -2.0 -0.692 -0.703 -1.65 -1.104 -1.10030340333092 -2.15868135333251 -3.3538 -0.9941 3065905 Maybridge4_004728 CC(C)(C)c1ccc(OCC(=N)NC(=O)c2ccc(OC(F)(F)F)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O06 compound treatment 0.065 0.0538 0.12 0.0 -0.0106 -0.02 0.244 0.24769659666908 0.485955076476896 0.3362 0.6705 1176898 Maybridge4_004729 OC(C(O)c1nc2cc(Cl)ccc2[nH]1)c3nc4cc(Cl)ccc4[nH]3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O07 compound treatment 0.1 0.0888 0.2 0.2 0.189 0.45 0.207 0.21069659666908 0.413364907409428 0.6115 0.9556 3065906 Maybridge4_004730 Cc1nc(nc(Sc2nnc([nH]2)c3cccs3)c1C)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O08 compound treatment -0.625 -0.636 -1.43 0.917 0.906 2.13 0.434 0.43769659666908 0.858715404120655 0.899 0.3318 3179103 Maybridge4_004731 CC(=O)N/C(=C\c1ccc2ccccc2c1)/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O09 compound treatment 0.0 -0.0112 -0.03 0.067 0.0564 0.13 0.024 0.0276965966690804 0.0543378549946496 0.0935 0.6418 3179104 Maybridge4_004732 NC(=O)C1=CN(Cc2ccccc2)CCC1C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O10 compound treatment 0.308 0.297 0.67 0.0 -0.0106 -0.02 0.147 0.15069659666908 0.295651119732451 0.5426 0.7414 3065908 Maybridge4_004733 CC(C)(C)c1cc(c2nnc(o2)c3cccs3)n(Cc4ccc(F)cc4)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O11 compound treatment -1.882 -1.89 -4.27 -1.0 -1.01 -2.38 -3.14 -3.13630340333092 -6.15310254850457 -7.3888 -0.9405 3179105 Maybridge4_004734 FC(F)(F)COc1cc(cc(OCC(F)(F)F)n1)c2nnc(S)n2Cc3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O12 compound treatment 0.5 0.489 1.1 0.2 0.189 0.45 0.612 0.61569659666908 1.20793297422902 1.5908 0.9387 3065960 Maybridge4_004735 Clc1ccc(Sc2c[nH]nc2c3ccc4OCCOc4c3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O13 compound treatment 0.667 0.656 1.48 0.5 0.489 1.15 0.203 0.20669659666908 0.405517321564296 1.7523 0.914 1741446 Maybridge4_004736 CC(C)(C)NC(=O)N1CCN(CC1)c2ccc(C#N)cn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O14 compound treatment -0.571 -0.582 -1.31 -0.5 -0.511 -1.2 -0.956 -0.95230340333092 -1.86832067706263 -2.5298 -0.9806 1571449 Maybridge4_004737 CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O15 compound treatment -0.25 -0.261 -0.59 0.692 0.681 1.6 0.697 0.70069659666908 1.37469417343807 1.3793 0.6292 3065932 Maybridge4_004738 N/C(=N\O)/c1ccc(Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O16 compound treatment 0.545 0.534 1.2 0.545 0.534 1.26 1.249 1.25269659666908 2.19635909857692 2.6886 0.9595 1468379 Maybridge4_004739 CC(C)c1ccc(NC(=O)N2CCCN(CCOc3ccccc3)CC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O17 compound treatment -0.333 -0.344 -0.78 -0.182 -0.193 -0.45 -1.036 -1.03230340333092 -2.02527239396527 -1.8788 -0.848 3065933 Maybridge4_004740 COc1ccc(OCC(=N)NC(=S)Nc2cccc(c2)C(F)(F)F)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O18 compound treatment 0.2 0.189 0.43 0.056 0.0454 0.11 -0.008 -0.00430340333091962 -0.00844283176640442 0.3025 0.6893 3065934 Maybridge4_004741 NC(=C(C#N)C#N)Nc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O19 compound treatment 0.4 0.389 0.88 0.6 0.589 1.39 0.764 0.76769659666908 1.50614123634402 2.1761 0.9772 3065935 Maybridge4_004742 Oc1nnc(SCC(=O)N2CCC(CC2)C(F)(F)F)n1c3cccc(c3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O20 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 0.197 0.20069659666908 0.393745942796598 0.2908 0.6975 3065936 Maybridge4_004743 Cc1cc(Br)cnc1N/C=N/O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O21 compound treatment 0.158 0.147 0.33 0.214 0.203 0.48 -0.223 -0.21930340333092 -0.430250570942236 0.219 0.3026 3179106 Maybridge4_004744 Cc1nc(c(s1)C(=O)Sc2cccc(c2)C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O22 mock treatment 0.2 0.189 0.43 0.056 0.0454 0.11 -0.214 -0.21030340333092 -0.41259350279069 0.0692 0.1149 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O23 mock treatment 0.176 0.165 0.37 0.25 0.239 0.56 0.371 0.37469659666908 0.73511592705983 0.9641 0.9662 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 O24 mock treatment -0.062 -0.0732 -0.16 0.071 0.0604 0.14 0.29 0.29369659666908 0.576202313695911 0.3195 0.5187 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P01 mock treatment -0.25 -0.261 -0.59 0.0 -0.0106 -0.02 0.139 0.14269659666908 0.279955948042188 -0.1926 -0.2953 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P02 mock treatment -0.067 -0.0782 -0.18 0.115 0.104 0.25 -0.183 -0.17930340333092 -0.351774712490919 -0.163 -0.3514 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P03 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.273 0.27669659666908 0.542850073854102 0.2845 0.523 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P04 mock treatment 0.357 0.346 0.78 -0.071 -0.0816 -0.19 -0.153 -0.14930340333092 -0.292917818652431 0.1701 0.1991 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P05 mock treatment -0.371 -0.382 -0.86 0.045 0.0344 0.08 0.104 0.10769659666908 0.211289571897285 -0.3286 -0.369 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P06 mock treatment 0.25 0.239 0.54 0.053 0.0424 0.1 0.23 0.23369659666908 0.458488526018935 0.6331 0.8866 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P07 mock treatment -0.619 -0.63 -1.42 0.111 0.1 0.24 0.277 0.28069659666908 0.550697659699233 -0.3658 -0.2372 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P08 mock treatment -0.071 -0.0822 -0.19 0.118 0.107 0.25 -0.048 -0.0443034033309196 -0.086918690217722 -0.0112 -0.0345 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P09 mock treatment -0.059 -0.0702 -0.16 -0.067 -0.0776 -0.18 0.054 0.0576965966690804 0.113194748833138 -0.1313 -0.4924 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P10 mock treatment 0.25 0.239 0.54 -0.6 -0.611 -1.44 -0.053 -0.0493034033309196 -0.0967281725241367 -0.5743 -0.3737 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P11 mock treatment 0.111 0.0998 0.23 0.227 0.216 0.51 0.023 0.0266965966690804 0.0523759585333667 0.4541 0.8122 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P12 mock treatment 0.353 0.342 0.77 0.143 0.132 0.31 0.076 0.0796965966690804 0.156356470981362 0.715 0.8455 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P13 mock treatment 0.0 -0.0112 -0.03 -0.062 -0.0726 -0.17 0.574 0.57769659666908 1.13338090870027 0.5412 0.4721 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P14 mock treatment 0.2 0.189 0.43 0.353 0.342 0.81 -1.48 -1.47630340333092 -2.89635442277489 -0.9614 -0.3166 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P15 mock treatment 0.067 0.0558 0.13 0.333 0.322 0.76 0.024 0.0276965966690804 0.0543378549946496 0.5419 0.7031 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P16 mock treatment 0.071 0.0598 0.13 -0.071 -0.0816 -0.19 0.011 0.0146965966690804 0.0288332009979714 -0.0163 -0.069 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P17 mock treatment -0.1 -0.111 -0.25 0.357 0.346 0.81 0.317 0.32069659666908 0.629173518150551 0.6891 0.6503 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P18 mock treatment -0.071 -0.0822 -0.19 -0.263 -0.274 -0.64 -0.299 -0.29530340333092 -0.57935470199974 -0.813 -0.9181 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P19 mock treatment 0.1 0.0888 0.2 0.0 -0.0106 -0.02 0.499 0.50269659666908 0.986238674104046 0.6706 0.6662 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P20 mock treatment -0.062 -0.0732 -0.16 0.063 0.0524 0.12 0.186 0.18969659666908 0.372165081722486 0.1908 0.4487 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P21 mock treatment -0.118 -0.129 -0.29 0.067 0.0564 0.13 0.326 0.32969659666908 0.646830586302097 0.282 0.3907 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P22 mock treatment -0.143 -0.154 -0.35 0.6 0.589 1.39 -0.046 -0.0423034033309196 -0.0829948972951561 0.552 0.3855 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P23 mock treatment 0.1 0.0888 0.2 -0.304 -0.315 -0.74 -0.085 -0.0813034033309196 -0.159508859285191 -0.4038 -0.5156 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2062 P24 mock treatment -0.105 -0.116 -0.26 -0.214 -0.225 -0.53 -0.141 -0.13730340333092 -0.269375061117035 -0.6117 -0.9436 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A01 compound treatment -1.0 -1.01 -2.28 -0.25 -0.261 -0.61 -0.286 -0.28230340333092 -0.553850048003061 -1.9896 -0.8207 1360118 TimTec1_000001 CC1=C(C(C2=C(CC(CC2=O)c3ccccc3)N1)c4ccncc4)C(=O)OC5CCCC5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A02 compound treatment 0.077 0.0658 0.15 0.091 0.0804 0.19 0.132 0.13569659666908 0.266222672813207 0.3486 0.9718 1352805 TimTec1_000002 CCOC(=O)c1cc2ccccc2oc1=N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A03 compound treatment -0.538 -0.549 -1.24 0.0 -0.0106 -0.02 0.029 0.0326965966690804 0.0641473373010643 -0.692 -0.5582 1269647 TimTec1_000003 CN1C2CCC1CC(C2)NC3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A04 compound treatment 0.455 0.444 1.0 0.167 0.156 0.37 0.287 0.29069659666908 0.570316624312063 1.1193 0.9259 1717432 TimTec1_000004 NC1=C(C#N)C2=C(CCCC2)C(c3ccccc3)C1(C#N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A05 compound treatment 0.0 -0.0112 -0.03 0.036 0.0254 0.06 0.195 0.19869659666908 0.389822149874032 0.245 0.6201 1640292 TimTec1_000005 CC1C2CC(C(C2=O)S(=O)(=O)N3CCOCC3)C1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A06 compound treatment -0.687 -0.698 -1.57 -0.182 -0.193 -0.45 0.075 0.0786965966690804 0.15439457452008 -1.081 -0.6572 1432692 TimTec1_000006 CC(=C)C[N+](C)(C)Cc1c(C)ccc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A07 compound treatment 0.2 0.189 0.43 -0.4 -0.411 -0.97 -0.088 -0.0843034033309196 -0.16539454866904 -0.4074 -0.3813 3209477 TimTec1_000007 O=C1N(CSc2nc3ccccc3s2)C(=O)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A08 compound treatment 0.538 0.527 1.19 0.111 0.1 0.24 0.35 0.35369659666908 0.693916101372888 1.2226 0.8761 1665724 TimTec1_000008 CC1(C)CC(=C(C(C2C(=O)CC(C)(C)CC2=O)c3ccccc3)C(=O)C1)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A09 compound treatment 0.231 0.22 0.5 0.2 0.189 0.45 1.121 1.12469659666908 2.08568334514808 1.7475 0.7981 1568897 TimTec1_000009 CCOC(=O)c1ccc(NC(=O)NC2OC(CO)C(O)C(O)C2O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A10 compound treatment 0.154 0.143 0.32 0.273 0.262 0.62 0.253 0.25669659666908 0.503612144628443 0.833 0.9695 3082080 TimTec1_000010 Cc1cc[n+](Cc2ccccn2)c(N)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A11 compound treatment -0.611 -0.622 -1.4 -0.545 -0.556 -1.31 -0.627 -0.62330340333092 -1.22285674130054 -2.2703 -0.9984 1782663 TimTec1_000011 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3NC2/C=C/c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A12 compound treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 0.186 0.18969659666908 0.372165081722486 0.0732 0.1691 3082082 TimTec1_000012 CCCC1CCCCCC1NC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A13 compound treatment -0.167 -0.178 -0.4 -0.091 -0.102 -0.24 -0.209 -0.20530340333092 -0.402784020484275 -0.6024 -0.9764 3508726 TimTec1_000013 CCC(=O)NC1CC(CC=C1C)C(C)(C)NC(=O)CC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A14 compound treatment 0.583 0.572 1.29 0.8 0.789 1.86 0.889 0.89269659666908 1.75137829400439 2.8275 0.9888 3209587 TimTec1_000014 OC(=O)CCC(=O)N=S(c1ccccc1)c2ccccc2.Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A15 compound treatment 0.545 0.534 1.2 0.1 0.0894 0.21 0.155 0.15869659666908 0.311346291422715 0.9959 0.79 1459520 TimTec1_000015 COc1ccccc1c2nnc(N)[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A16 compound treatment 0.167 0.156 0.35 0.158 0.147 0.35 0.333 0.33669659666908 0.660563861531078 0.7844 0.9512 3082084 TimTec1_000016 Cc1[nH]c2ccccc2c1Sc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A17 compound treatment 0.727 0.716 1.61 -0.071 -0.0816 -0.19 1.103 1.10669659666908 2.06912993375261 2.0154 0.766 1172294 TimTec1_000017 Cc1cc(C)c(NC(=O)CCNC2CCCCC2)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A18 compound treatment 0.083 0.0718 0.16 0.444 0.433 1.02 0.458 0.46169659666908 0.905800919191445 1.2051 0.8774 1183562 TimTec1_000018 CCOC(=O)c1c(CN2CCOCC2)n(c3ccccc3)c4ccc(O)cc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A19 compound treatment -0.154 -0.165 -0.37 -0.2 -0.211 -0.5 -0.184 -0.18030340333092 -0.353736608952202 -0.7052 -0.9883 1230606 TimTec1_000019 CCN1CCN(CC1)c2ccc(NC(=O)c3cccc(Br)c3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A20 compound treatment -0.769 -0.78 -1.76 0.0 -0.0106 -0.02 -0.024 -0.0203034033309196 -0.0398331751469314 -1.0527 -0.5984 1045901 TimTec1_000020 COC(=O)c1cc2ccccc2[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A21 compound treatment -0.643 -0.654 -1.47 0.0 -0.0106 -0.02 0.212 0.21569659666908 0.423174389715842 -0.6214 -0.405 3209588 TimTec1_000021 CSc1ccc(/C=N/n2nnnc2Nc3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A22 compound treatment 0.571 0.56 1.26 0.636 0.625 1.47 0.168 0.17169659666908 0.336850945419393 1.7725 0.9009 3082088 TimTec1_000022 OC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A23 mock treatment -0.2 -0.211 -0.48 0.091 0.0804 0.19 -0.274 -0.27030340333092 -0.530307290467666 -0.4718 -0.6399 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 A24 mock treatment 0.0 -0.0112 -0.03 0.308 0.297 0.7 -0.028 -0.0243034033309196 -0.0476807609920632 0.3619 0.5157 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B01 compound treatment 0.692 0.681 1.53 -0.231 -0.242 -0.57 0.925 0.92869659666908 1.82200656661058 1.6098 0.6573 1462495 TimTec1_000023 CSc1c(CC(=O)Nc2ccccc2)n(C)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B02 compound treatment -0.182 -0.193 -0.44 0.0 -0.0106 -0.02 -0.291 -0.28730340333092 -0.563659530309476 -0.5912 -0.8295 3209589 TimTec1_000024 Nc1c(sc2nc(N)c(C#N)cc12)C(=O)Nc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B03 compound treatment 0.2 0.189 0.43 0.091 0.0804 0.19 0.202 0.20569659666908 0.403555425103013 0.588 0.954 1291339 TimTec1_000025 CCOC(=O)c1c(CN2CCOCC2)n(C)c3ccc(O)cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B04 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.079 -0.0753034033309196 -0.147737480517493 -0.1142 -0.7518 1292419 TimTec1_000026 O=C(Oc1ccc(OC(=O)c2ccco2)cc1)c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B05 compound treatment 0.083 0.0718 0.16 0.077 0.0664 0.16 0.112 0.11569659666908 0.226984743587548 0.3147 0.9848 1346277 TimTec1_000027 O=C(N1CCCCC1)c2ccc(cc2)C(=O)N3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B06 compound treatment 0.0 -0.0112 -0.03 -0.037 -0.0476 -0.11 0.236 0.23969659666908 0.470259904786633 0.1923 0.3973 1037513 TimTec1_000028 O=C1N(C(=O)c2ccccc12)c3nccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B07 compound treatment 0.154 0.143 0.32 0.1 0.0894 0.21 0.197 0.20069659666908 0.393745942796598 0.5346 0.9714 3209590 TimTec1_000029 Cc1ccc(s1)C(=O)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B08 compound treatment 0.0 -0.0112 -0.03 -0.333 -0.344 -0.81 -0.152 -0.14830340333092 -0.290955922191148 -0.6492 -0.7554 1598558 TimTec1_000030 O=C(Nc1ccccc1)C(=S)Nc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B09 compound treatment 0.357 0.346 0.78 -0.182 -0.193 -0.45 -0.151 -0.14730340333092 -0.288994025729865 0.0216 0.0228 1166367 TimTec1_000031 CCOC(=O)c1c(CN2CCCCC2)n(c3ccccc3)c4cc(Br)c(OC)cc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B10 compound treatment 0.111 0.0998 0.23 -0.2 -0.211 -0.5 0.008 0.0116965966690804 0.0229475116141226 -0.1429 -0.2623 3081103 TimTec1_000032 C/C(=N\C1CC1)/c2c(C)[nH]n(c3nc4ccccc4s3)c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B11 compound treatment 1.5 1.49 2.71 1.444 1.43 2.78 1.517 1.52069659666908 2.39449638438089 4.5546 0.9979 1692568 TimTec1_000033 Fc1ccc(cc1)C(=O)CCCN2CCNCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B12 compound treatment 0.133 0.122 0.27 0.214 0.203 0.48 -0.542 -0.53830340333092 -1.05609554209149 -0.1749 -0.1468 3209591 TimTec1_000034 CCN1C(=O)/C(=C\2/C=Cc3ccccc3N2CC)/N(C)C1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B13 compound treatment 0.286 0.275 0.62 -0.25 -0.261 -0.61 -0.059 -0.0553034033309196 -0.108499551291834 -0.0589 -0.0671 1611433 TimTec1_000035 CC(=O)Oc1ccc2occ(C(=O)c3ccc(Br)s3)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B14 compound treatment 0.308 0.297 0.67 0.0 -0.0106 -0.02 0.237 0.24069659666908 0.472221801247916 0.6445 0.7867 1351179 TimTec1_000036 O=C(c1nnn(c1Nc2ccccc2)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B15 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.105 -0.10130340333092 -0.19874678851085 -0.1437 -0.7116 1357665 TimTec1_000037 OC(=O)c1cccc(CN2CCN(CC2)c3ccccc3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B16 compound treatment 0.2 0.189 0.43 0.333 0.322 0.76 0.171 0.17469659666908 0.342736634803242 0.8815 0.943 1209399 TimTec1_000038 O=C(NCCc1ccccc1)c2ccc(cc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B17 compound treatment 0.167 0.156 0.35 0.231 0.22 0.52 0.155 0.15869659666908 0.311346291422715 0.6819 0.975 3209592 TimTec1_000039 CNC(=O)CSCc1ccc(Br)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B18 compound treatment -0.583 -0.594 -1.34 -0.467 -0.478 -1.12 -0.602 -0.59830340333092 -1.17380932976847 -2.0996 -0.9971 3209593 TimTec1_000040 O=C(Oc1nc2ccccc2s1)/C=C/c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B19 compound treatment 0.25 0.239 0.54 0.222 0.211 0.5 0.414 0.41769659666908 0.819477474894996 1.0711 0.9742 1421610 TimTec1_000041 CN(C(=O)Oc1cccc(c1)C(=O)Nc2ccc(C)c(C)c2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B20 compound treatment 0.182 0.171 0.39 0.333 0.322 0.76 0.46 0.46369659666908 0.909724712114011 1.1854 0.9518 3209594 TimTec1_000042 COC(=O)NC(Nc1cccc(c1)C(F)(F)F)C(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B21 compound treatment 0.5 0.489 1.1 0.083 0.0724 0.17 0.317 0.32069659666908 0.629173518150551 1.0978 0.8575 1920491 TimTec1_000043 COc1ccc2nc(NC(=N)N)nc(C)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B22 compound treatment 0.111 0.0998 0.23 0.1 0.0894 0.21 0.04 0.0436965966690804 0.0857281983751767 0.3009 0.941 1644751 TimTec1_000044 COc1ccc(cc1)C(=O)Oc2csc(=S)n2C(=O)c3ccc(OC)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B23 mock treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 -0.106 -0.10230340333092 -0.200708684972132 -0.2956 -0.8437 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 B24 mock treatment 0.125 0.114 0.26 0.0 -0.0106 -0.02 0.263 0.26669659666908 0.523231109241272 0.4358 0.7472 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C01 compound treatment 0.077 0.0658 0.15 0.417 0.406 0.96 0.241 0.24469659666908 0.480069387093047 0.9148 0.847 1157703 TimTec1_000045 COc1ccc2C3CC(=Nc4ccccc4N3C(=O)c2c1OC)c5ccc(Br)cc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C02 compound treatment -0.077 -0.0882 -0.2 0.429 0.418 0.98 -0.056 -0.0523034033309196 -0.102613861907986 0.3943 0.3906 3209595 TimTec1_000046 COC(=O)CC1=CC(C)(CC(=O)OC)C(C#N)(C#N)C(=C1C#N)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C03 compound treatment 0.071 0.0598 0.13 0.583 0.572 1.35 0.796 0.79969659666908 1.56892192310508 1.7611 0.85 1704164 TimTec1_000047 CCCCN(C1CC2CCC(C1)N2C)C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C04 compound treatment -0.091 -0.102 -0.23 -0.091 -0.102 -0.24 -0.354 -0.35030340333092 -0.687259007370301 -0.6677 -0.8749 1258841 TimTec1_000048 O=C1C(=C2CCCCC2C(c3ccco3)C1(C#N)C#N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C05 compound treatment 0.0 -0.0112 -0.03 0.273 0.262 0.62 0.364 0.36769659666908 0.721382651830849 0.7584 0.7984 1916777 TimTec1_000049 CC1C/2CC(C(\C2=N\O)S(=O)(=O)N3CCOCC3)C1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C06 compound treatment 0.25 0.239 0.54 0.067 0.0564 0.13 0.014 0.0176965966690804 0.0347188903818202 0.4075 0.7335 3209596 TimTec1_000050 COC1OC(COC(=O)C)C(OC(=O)C)C(C#N)(C#N)C1OC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C07 compound treatment -0.5 -0.511 -1.15 -0.545 -0.556 -1.31 -1.115 -1.11130340333092 -2.18026221440662 -2.6786 -0.9597 1250478 TimTec1_000051 OC(COc1ccc(Nc2ccccc2)cc1)COc3ccc(Nc4ccccc4)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C08 compound treatment 0.143 0.132 0.3 0.067 0.0564 0.13 -0.007 -0.00330340333091962 -0.00648093530512148 0.2444 0.751 1606069 TimTec1_000052 CC(C)C(C1C(=O)CC(C)(C)CC1=O)C2=C(O)CC(C)(C)CC2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C09 compound treatment -0.687 -0.698 -1.57 0.071 0.0604 0.14 0.121 0.12469659666908 0.244641811739095 -0.6853 -0.4286 3081440 TimTec1_000053 CCNC(=O)c1ccc(Cl)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C10 compound treatment 0.4 0.389 0.88 -1.278 -1.29 -3.03 0.245 0.24869659666908 0.487916972938179 -0.9625 -0.3014 3209597 TimTec1_000054 Cc1cc[n+](CCOc2ccc(N)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C11 compound treatment -0.214 -0.225 -0.51 0.0 -0.0106 -0.02 -0.447 -0.44330340333092 -0.869715378269615 -0.8095 -0.8037 1677737 TimTec1_000055 CCCCC(=O)N1C(C)CC(Nc2ccccc2)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C12 compound treatment -0.25 -0.261 -0.59 -0.214 -0.225 -0.53 0.13 0.13369659666908 0.262298879890641 -0.4935 -0.5921 3081441 TimTec1_000056 CCOC(=O)CCCc1ccc(/C=C/C(=O)O)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C13 compound treatment 0.5 0.489 1.1 0.846 0.835 1.97 1.35 1.35369659666908 2.2758666098249 3.0848 0.9632 3081442 TimTec1_000057 COC(=O)c1nsc(Cl)c1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C14 compound treatment -0.154 -0.165 -0.37 -0.067 -0.0776 -0.18 -0.659 -0.65530340333092 -1.2856374280616 -1.0626 -0.7866 1003566 TimTec1_000058 S=C(Nc1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C15 compound treatment 0.412 0.401 0.9 0.583 0.572 1.35 0.797 0.80069659666908 1.57088381956636 2.206 0.9771 1060631 TimTec1_000059 COC(=O)C1=NNC(C1)(c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C16 compound treatment 0.182 0.171 0.39 0.3 0.289 0.68 0.184 0.18769659666908 0.36824128879992 0.828 0.9577 3081443 TimTec1_000060 CN(C)/C=C(\C=[N+](C)C)/c1n[nH]cc1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C17 compound treatment -0.154 -0.165 -0.37 0.2 0.189 0.45 0.172 0.17569659666908 0.344698531264525 0.2413 0.3574 1149044 TimTec1_000061 Cc1cc(Cl)c(C(=O)N)c(C)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C18 compound treatment 0.5 0.489 1.1 0.385 0.374 0.88 0.174 0.17769659666908 0.34862232418709 1.346 0.9263 1602135 TimTec1_000062 CN1CCc2c(C1)c3cc(C)ccc3n2CCc4ccncc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C19 compound treatment 0.077 0.0658 0.15 0.091 0.0804 0.19 -0.101 -0.0973034033309196 -0.190899202665718 0.0847 0.2758 3081444 TimTec1_000063 CCN1CCN(CC1)c2ccc(NC(=O)/C=C/c3ccccc3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C20 compound treatment 0.0 -0.0112 -0.03 0.133 0.122 0.29 0.061 0.0646965966690804 0.126928024062118 0.225 0.7127 1241763 TimTec1_000064 Oc1ccc2occ(C(=O)c3cccs3)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C21 compound treatment 0.588 0.577 1.3 -0.357 -0.368 -0.86 0.55 0.55369659666908 1.08629539362948 0.8786 0.4619 3081445 TimTec1_000065 Nc1nnnn1/N=C\2/C(=O)Nc3ccc(Br)cc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C22 compound treatment 0.308 0.297 0.67 0.1 0.0894 0.21 0.271 0.27469659666908 0.538926280931536 0.8189 0.9258 1336111 TimTec1_000066 COC(=O)CCc1[nH]c2ccccc2c1Sc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C23 mock treatment 0.294 0.283 0.64 0.389 0.378 0.89 0.325 0.32869659666908 0.644868689840814 1.2543 0.9871 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 C24 mock treatment -0.059 -0.0702 -0.16 -0.071 -0.0816 -0.19 0.115 0.11869659666908 0.232870432971397 -0.0677 -0.1986 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D01 compound treatment 0.438 0.427 0.96 0.0 -0.0106 -0.02 -0.943 -0.93930340333092 -1.84281602306595 -0.5229 -0.2515 1420975 TimTec1_000067 CSc1c(CC(=O)Nc2ccc(C)cc2)[nH]c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D02 compound treatment -0.684 -0.695 -1.57 -1.286 -1.3 -3.05 -0.86 -0.85630340333092 -1.67997861677947 -3.6356 -0.9521 3209598 TimTec1_000068 OC(=O)CCCC=C(c1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D03 compound treatment 0.357 0.346 0.78 0.875 0.864 2.03 0.606 0.60969659666908 1.19616159546132 2.3147 0.9316 3209599 TimTec1_000069 Cc1[nH]c2ccccc2c1/C=N/CCc3ccncc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D04 compound treatment 0.143 0.132 0.3 -0.167 -0.178 -0.42 0.228 0.23169659666908 0.454564733096369 0.1928 0.2814 3081446 TimTec1_000070 Brc1ccc(OC(=O)c2ccco2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D05 compound treatment -0.059 -0.0702 -0.16 0.125 0.114 0.27 0.127 0.13069659666908 0.256413190506792 0.2121 0.5251 3081447 TimTec1_000071 CCC(=O)n1c(SC)nc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D06 compound treatment 0.533 0.522 1.18 0.118 0.107 0.25 0.483 0.48669659666908 0.954848330723519 1.3763 0.896 3209600 TimTec1_000072 Nc1nc(SCC(=O)NC2CCCCC2)c(C#N)cc1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D07 compound treatment -0.143 -0.154 -0.35 0.462 0.451 1.06 0.205 0.20869659666908 0.409441114486862 0.6489 0.5453 3081448 TimTec1_000073 CCCc1ccc(s1)/C(=N/O)/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D08 compound treatment 0.294 0.283 0.64 0.063 0.0524 0.12 -0.097 -0.0933034033309196 -0.183051616820586 0.3336 0.4945 3209601 TimTec1_000074 CCOC(=O)CCSc1ccccn1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D09 compound treatment -0.294 -0.305 -0.69 -0.062 -0.0726 -0.17 0.686 0.68969659666908 1.35311331236396 0.2855 0.1869 1380002 TimTec1_000075 CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c(OC)cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D10 compound treatment 1.625 1.61 2.8 -0.81 -0.821 -1.93 1.633 1.63669659666908 2.46880899249865 1.9303 0.4589 3081452 TimTec1_000076 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4ccc(Cl)cc4Cl)C(=O)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D11 compound treatment 0.667 0.656 1.48 0.667 0.656 1.54 0.731 0.73469659666908 1.44139865312169 2.5772 0.9996 1674072 TimTec1_000077 Cn1c(CC(=O)O)c(c2ccccc12)S(=O)(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D12 compound treatment -0.118 -0.129 -0.29 -0.143 -0.154 -0.36 0.004 0.00769659666908038 0.0150999257689909 -0.368 -0.7926 1452087 TimTec1_000078 CCSc1nnc-2c(OC(Nc3ccccc32)C(=O)c4ccccc4)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D13 compound treatment 2.45 2.44 3.27 2.3 2.29 3.34 2.339 2.34269659666908 2.81898783498842 5.4432 0.9973 1648799 TimTec1_000079 C(CN1CCN(CCSc2ccccc2)CC1)Sc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D14 compound treatment 0.737 0.726 1.64 0.778 0.767 1.81 0.773 0.77669659666908 1.52379830449557 2.8666 0.9976 1276972 TimTec1_000080 Clc1ccccc1CN(Cc2cccnc2)C(=S)NC(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D15 compound treatment 0.333 0.322 0.73 0.133 0.122 0.29 0.011 0.0146965966690804 0.0288332009979714 0.6017 0.7704 1186617 TimTec1_000081 Cc1c([nH]c2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D16 compound treatment 0.4 0.389 0.88 0.429 0.418 0.98 0.476 0.47969659666908 0.941115055494538 1.6177 0.9989 1357113 TimTec1_000082 CC1Oc2ccccc2OC1(O)c3ccc(Br)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D17 compound treatment -1.053 -1.06 -2.4 -1.0 -1.01 -2.38 -1.331 -1.32730340333092 -2.60403185004373 -4.2609 -0.9991 3081458 TimTec1_000083 Brc1ccccc1NCn2nc(oc2=S)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D18 compound treatment 0.063 0.0518 0.12 -0.088 -0.0986 -0.23 0.354 0.35769659666908 0.70176368721802 0.3387 0.4527 3209728 TimTec1_000084 Fc1ccccc1OC(=O)N2c3ccccc3Sc4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D19 compound treatment 0.0 -0.0112 -0.03 0.462 0.451 1.06 0.402 0.40569659666908 0.795934717359601 1.0581 0.7972 1270584 TimTec1_000085 Cc1ccc(cc1)S(=O)(=O)N2c3ccccc3C(C)(CC2(C)C)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D20 compound treatment 0.056 0.0448 0.1 0.0 -0.0106 -0.02 0.275 0.27869659666908 0.546773866776668 0.3596 0.6462 3081461 TimTec1_000086 FC(F)(F)c1cccc(c1)c2ccc(/C=N\C3CCS(=O)(=O)C3)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D21 compound treatment -0.478 -0.489 -1.1 -0.379 -0.39 -0.92 0.348 0.35169659666908 0.689992308450322 -0.7674 -0.4823 1450123 TimTec1_000087 CCOC(=O)c1c(C)n(c2cccc(C)c2)c3ccc(O)cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D22 compound treatment 0.526 0.515 1.16 0.381 0.37 0.87 1.11 1.11369659666908 2.07559821722024 2.3714 0.9364 3209729 TimTec1_000088 Cc1cccc(c1)C2Sc3ccccc3N=C4C2C(=O)c5ccccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D23 mock treatment 0.0 -0.0112 -0.03 0.067 0.0564 0.13 -0.273 -0.26930340333092 -0.528345394006383 -0.243 -0.4455 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 D24 mock treatment -0.125 -0.136 -0.31 0.143 0.132 0.31 -0.03 -0.0263034033309196 -0.0516045539146291 -0.0272 -0.0617 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E01 compound treatment 0.25 0.239 0.54 0.273 0.262 0.62 0.246 0.24969659666908 0.489878869399462 0.9501 0.9954 3209730 TimTec1_000089 CSc1ccccc1NC(=O)c2cc3NC4C(CCc5ccccc45)C(n3n2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E02 compound treatment 0.417 0.406 0.91 0.222 0.211 0.5 0.187 0.19069659666908 0.374126978183769 1.0313 0.9321 3081503 TimTec1_000090 Nc1c(C#N)c(cc(c1C#N)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E03 compound treatment 0.182 0.171 0.39 0.1 0.0894 0.21 -0.031 -0.0273034033309196 -0.053566450375912 0.3128 0.7077 3081507 TimTec1_000091 Cc1c(Br)c(nn1CC(=O)N2CCOCC2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E04 compound treatment 0.417 0.406 0.91 0.0 -0.0106 -0.02 0.35 0.35369659666908 0.693916101372888 0.9144 0.7962 1912602 TimTec1_000092 Brc1cccc(c1)C2C3CCCCC3=C(C#N)C(=O)C2(C#N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E05 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.221 -0.21730340333092 -0.426326778019671 -0.3831 -0.8032 3209731 TimTec1_000093 C[N+](C)(C)CC1CCCC1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E06 compound treatment 0.083 0.0718 0.16 0.111 0.1 0.24 0.016 0.0196965966690804 0.0386426833043861 0.2522 0.8726 3081510 TimTec1_000094 [N-]=[N+]=NCc1noc(n1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E07 compound treatment 0.167 0.156 0.35 -1.1 -1.11 -2.61 0.253 0.25669659666908 0.503612144628443 -1.0149 -0.3781 1182023 TimTec1_000095 CCCN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E08 compound treatment 0.385 0.374 0.84 0.0 -0.0106 -0.02 0.269 0.27269659666908 0.53500248800897 0.781 0.7822 3081512 TimTec1_000096 O=C(NCC[n+]1ccc2ccccc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E09 compound treatment 0.533 0.522 1.18 0.029 0.0184 0.04 0.273 0.27669659666908 0.542850073854102 1.0175 0.785 1029436 TimTec1_000097 OC(=O)CCC(=O)Oc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E10 compound treatment 1.429 1.42 2.65 0.286 0.275 0.65 0.4 0.40369659666908 0.792010924437035 2.3634 0.831 3209732 TimTec1_000098 Nc1ccc(OCC(O)C[n+]2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E11 compound treatment -1.867 -1.88 -4.23 -1.615 -1.63 -3.82 -2.737 -2.73330340333092 -5.36245827460755 -7.7481 -0.9896 3081515 TimTec1_000099 O=C(Nc1cccc(NC(=O)/C=C/c2ccco2)n1)/C=C/c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E12 compound treatment 0.308 0.297 0.67 0.25 0.239 0.56 -0.036 -0.0323034033309196 -0.0633759326823267 0.6749 0.7696 1009007 TimTec1_000100 CCCC(=O)NCc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E13 compound treatment -0.25 -0.261 -0.59 -0.091 -0.102 -0.24 -0.059 -0.0553034033309196 -0.108499551291834 -0.5405 -0.8386 1705451 TimTec1_000101 CC1C2COCC2CC(C1O)N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E14 compound treatment 0.0 -0.0112 -0.03 0.056 0.0454 0.11 0.193 0.19669659666908 0.385898356951466 0.2699 0.6728 1074947 TimTec1_000102 Cc1ccc[n+](Cc2ccccc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E15 compound treatment -4.2 -4.21 -9.49 -3.0 -3.01 -7.08 -3.972 -3.96830340333092 -7.78540040429198 -14.0642 -0.9923 1394494 TimTec1_000103 Nc1ccc(c2nc3cc(Cl)ccc3o2)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E16 compound treatment 0.417 0.406 0.91 -0.167 -0.178 -0.42 0.541 0.54469659666908 1.06863832547793 0.9039 0.616 3209733 TimTec1_000104 CN(C)/C=C(\C=[N+](C)C)/c1cc([nH]n1)\C(=C/N(C)C)\C=[N+](C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E17 compound treatment -0.545 -0.556 -1.25 -0.057 -0.0676 -0.16 -0.699 -0.69530340333092 -1.36411328651292 -1.6031 -0.8621 3081522 TimTec1_000105 Oc1ccc(Cl)cc1/N=C/c2ccc(o2)c3ccc(Br)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E18 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.036 -0.0323034033309196 -0.0633759326823267 -0.1735 -0.7784 1633318 TimTec1_000106 Oc1ccc2occ(C(=O)c3ccc(Oc4ccccc4)cc3)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E19 compound treatment -1.333 -1.34 -3.03 -1.1 -1.11 -2.61 -1.54 -1.53630340333092 -3.01406821045187 -4.9978 -0.9978 1221609 TimTec1_000107 CCOC(=O)C1(COC(=O)C1)c2csc(N)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E20 compound treatment 0.308 0.297 0.67 0.333 0.322 0.76 0.556 0.55969659666908 1.09806677239717 1.4582 0.9767 1365512 TimTec1_000108 CSc1c(CC(=O)NCCc2ccccc2)n(C)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E21 compound treatment -0.6 -0.611 -1.38 0.1 0.0894 0.21 0.104 0.10769659666908 0.211289571897285 -0.5519 -0.3916 3081562 TimTec1_000109 Cc1c(/C=N/c2cccc3nsnc23)c(O)n4c5ccccc5nc4c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E22 compound treatment 0.0 -0.0112 -0.03 0.071 0.0604 0.14 0.18 0.18369659666908 0.360393702954788 0.2756 0.7099 1408177 TimTec1_000110 O=C(CCN1CCCCC1)c2cc3ccccc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E23 mock treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.054 -0.0503034033309196 -0.0986900689854196 -0.1939 -0.8237 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 E24 mock treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 0.016 0.0196965966690804 0.0386426833043861 -0.1193 -0.5305 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F01 compound treatment 0.158 0.147 0.33 -1.333 -1.34 -3.16 0.136 0.13969659666908 0.274070258658339 -1.4756 -0.4626 1212077 TimTec1_000111 CCOC(=O)c1cc2ccccc2nc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F02 compound treatment -0.462 -0.473 -1.07 -0.1 -0.111 -0.26 0.256 0.25969659666908 0.509497834012292 -0.4718 -0.3898 3209734 TimTec1_000112 C=CCNC(=O)CC1CCCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F03 compound treatment -0.308 -0.319 -0.72 0.0 -0.0106 -0.02 -1.901 -1.89730340333092 -3.72231283297501 -2.5788 -0.6802 3209735 TimTec1_000113 COc1ccc(O)c(c1)c2c[nH]c(=S)nc2c3cc(OC)ccc3OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F04 compound treatment 0.389 0.378 0.85 0.067 0.0564 0.13 0.242 0.24569659666908 0.48203128355433 0.8466 0.8573 1743325 TimTec1_000114 COc1ccc2nc3-c4cccc5cccc(-c3nc2c1)c45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F05 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 -0.044 -0.0403034033309196 -0.0790711043725902 0.0334 0.1839 2104259 TimTec1_000115 Brc1cccc(c1)c2n[nH]c(=O)[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F06 compound treatment 0.563 0.552 1.24 0.395 0.384 0.9 2.236 2.23969659666908 2.77649947186056 2.8433 0.8958 1644388 TimTec1_000116 O=S(=O)(CCc1ccncc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F07 compound treatment 0.2 0.189 0.43 0.333 0.322 0.76 0.431 0.43469659666908 0.852829714736806 1.176 0.9655 1066566 TimTec1_000117 Cc1ccc(cc1)S(=O)(=O)N2CCC(=O)c3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F08 compound treatment -0.455 -0.466 -1.05 -0.111 -0.122 -0.29 -0.096 -0.0923034033309196 -0.181089720359303 -0.8763 -0.7938 1595822 TimTec1_000118 Nc1ccc(cc1)C(=O)NCC2CCCN3CCCCC23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F09 compound treatment 0.357 0.346 0.78 0.182 0.171 0.4 0.244 0.24769659666908 0.485955076476896 0.9634 0.9604 3209736 TimTec1_000119 CN(C)Cc1c(C#N)c2ccccc2n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F10 compound treatment 0.6 0.589 1.33 -0.1 -0.111 -0.26 0.048 0.0516965966690804 0.10142337006544 0.6746 0.4974 3081571 TimTec1_000120 Cc1c(O)n(nc1/C=N/n2cnnc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F11 compound treatment -0.2 -0.211 -0.48 -0.222 -0.233 -0.55 -0.392 -0.38830340333092 -0.761811072899053 -1.0305 -0.9798 3209737 TimTec1_000121 Oc1ccc(cc1)n2cccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F12 compound treatment -0.632 -0.643 -1.45 -0.533 -0.544 -1.28 -0.83 -0.82630340333092 -1.62112172294098 -2.5113 -0.9954 1378112 TimTec1_000122 CC(C)(C)C(=O)c1sc2nc3CCCc3c(c4cccs4)c2c1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F13 compound treatment -0.176 -0.187 -0.42 0.533 0.522 1.23 0.535 0.53869659666908 1.05686694671023 1.0762 0.6425 1389415 TimTec1_000123 Clc1cccc(OCCN2CCOCC2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F14 compound treatment 0.786 0.775 1.75 0.667 0.656 1.54 0.95 0.95369659666908 1.87105397814265 2.9801 0.997 3209738 TimTec1_000124 COc1ccc(C/N=C/C2C(=O)N(N=C2C(F)(F)F)c3nc4ccccc4s3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F15 compound treatment 0.154 0.143 0.32 -1.455 -1.47 -3.45 0.211 0.21469659666908 0.421212493254559 -1.5615 -0.4476 1562364 TimTec1_000125 CN1CCN(CCOc2ccccc2)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F16 compound treatment 0.333 0.322 0.73 0.5 0.489 1.15 0.327 0.33069659666908 0.64879248276338 1.4581 0.9672 1380422 TimTec1_000126 Brc1ccccc1OCc2nc3ccccc3[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F17 compound treatment 0.182 0.171 0.39 0.3 0.289 0.68 0.138 0.14169659666908 0.277994051580905 0.7759 0.9347 1337811 TimTec1_000127 COc1ccc(NC(=O)c2ccc3nc(C)c(C)nc3c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F18 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.328 -0.32430340333092 -0.636249699376945 -0.3963 -0.6218 3209739 TimTec1_000128 O=C(/C=C/C(=O)c1ccccc1)N2c3ccccc3Sc4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F19 compound treatment -0.364 -0.375 -0.85 -0.333 -0.344 -0.81 -0.699 -0.69530340333092 -1.36411328651292 -1.7425 -0.9696 1683844 TimTec1_000129 CC1(C)CC(C)(c2ccccc2)c3cc(SC#N)ccc3N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F20 compound treatment 0.4 0.389 0.88 0.333 0.322 0.76 0.165 0.16869659666908 0.330965256035544 1.135 0.9416 1442200 TimTec1_000130 CC1CCN(CC(O)COc2c(F)cc(Br)cc2F)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F21 compound treatment -0.083 -0.0942 -0.21 -0.364 -0.375 -0.88 0.065 0.0686965966690804 0.13477560990725 -0.5535 -0.604 1404864 TimTec1_000131 OCCN(CCO)Cc1c(O)ccc2occ(C(=O)c3cccs3)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F22 compound treatment 0.545 0.534 1.2 0.25 0.239 0.56 0.133 0.13669659666908 0.26818456927449 1.1747 0.8667 1413355 TimTec1_000132 CSC1=NC2(CCCCC2)NC3=C1CCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F23 mock treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 0.0 0.00369659666908038 0.0072523399238591 -0.1755 -0.611 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 F24 mock treatment 0.176 0.165 0.37 0.133 0.122 0.29 0.13 0.13369659666908 0.262298879890641 0.5322 0.9887 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G01 compound treatment 0.071 0.0598 0.13 0.133 0.122 0.29 0.314 0.31769659666908 0.623287828766702 0.604 0.8632 1746897 TimTec1_000133 CC1Cc2ccccc2N1C(=O)c3cccc(n3)C(=O)N4C(C)Cc5ccccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G02 compound treatment 0.8 0.789 1.78 0.0 -0.0106 -0.02 0.433 0.43669659666908 0.856753507659372 1.5068 0.7634 1210571 TimTec1_000134 CCOC(=O)C1(C#N)C(C=C(C(=C1N)C#N)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G03 compound treatment 0.5 0.489 1.1 0.583 0.572 1.35 0.559 0.56269659666908 1.10395246178102 2.051 0.9953 1738871 TimTec1_000135 O=C(C1CC1(c2ccccc2)c3ccccc3)N4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G04 compound treatment 0.273 0.262 0.59 0.3 0.289 0.68 0.05 0.0536965966690804 0.105347162988006 0.7946 0.876 1495985 TimTec1_000136 CC(C)Cc1cc(c(C#N)c(N)n1)c2cccc(Br)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G05 compound treatment -0.687 -0.698 -1.57 -0.267 -0.278 -0.65 -1.267 -1.26330340333092 -2.47847047652163 -2.7165 -0.9032 1728047 TimTec1_000137 CC(C)(C)c1cc(CCC(=O)NCCN)cc(c1O)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G06 compound treatment -0.786 -0.797 -1.8 -0.25 -0.261 -0.61 -0.822 -0.81830340333092 -1.60542655125072 -2.3182 -0.9324 1006115 TimTec1_000138 CCN(CC)C1CCCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G07 compound treatment 0.083 0.0718 0.16 0.1 0.0894 0.21 -0.202 -0.19830340333092 -0.389050745255295 -0.0097 -0.0206 1442213 TimTec1_000139 CN(C)c1nc(Cl)nc(n1)N(CN2C(=O)c3ccccc3C2=O)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G08 compound treatment -0.286 -0.297 -0.67 0.167 0.156 0.37 0.445 0.44869659666908 0.880296265194767 0.334 0.2865 1391498 TimTec1_000140 Cc1nc2n(C)c(=O)n(C)c(=O)c2cc1C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G09 compound treatment 0.412 0.401 0.9 0.615 0.604 1.42 0.505 0.50869659666908 0.998010052871743 1.9188 0.9799 1225682 TimTec1_000141 CC(C)Nc1nc(NC(C)C)nc(n1)N(C)C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G10 compound treatment 0.385 0.374 0.84 0.571 0.56 1.32 0.553 0.55669659666908 1.09218108301332 1.8782 0.9843 1485808 TimTec1_000142 Cc1cccc(C[N+](C)(C)CCC(=O)c2ccccc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G11 compound treatment 0.25 0.239 0.54 0.375 0.364 0.86 0.46 0.46369659666908 0.909724712114011 1.331 0.9779 1186157 TimTec1_000143 CC12CCCCC2=NC(N1O)c3ccccc3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G12 compound treatment 0.176 0.165 0.37 0.286 0.275 0.65 0.499 0.50269659666908 0.986238674104046 1.158 0.936 1025931 TimTec1_000144 Cc1ccc(cc1)S(=O)(=O)NCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G13 compound treatment 0.571 0.56 1.26 -0.286 -0.297 -0.7 0.765 0.76869659666908 1.50810313280531 1.1964 0.5734 1323961 TimTec1_000145 S=C(CC(=S)N1CCOCC1)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G14 compound treatment 0.214 0.203 0.46 0.308 0.297 0.7 0.243 0.24669659666908 0.483993180015613 0.9473 0.9809 3209861 TimTec1_000146 CC(=O)NC1CCCCc2sccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G15 compound treatment -0.583 -0.594 -1.34 0.727 0.716 1.69 0.386 0.38969659666908 0.764544373979074 0.6412 0.2807 1288570 TimTec1_000147 CCCC(CCC)c1nc2ccncc2[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G16 compound treatment 0.364 0.353 0.8 0.3 0.289 0.68 1.041 1.04469659666908 2.01006055040147 2.0128 0.8881 3209862 TimTec1_000148 OC1=C(C2C3C(CCCC3=O)Oc4ccccc24)C(=O)CCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G17 compound treatment -0.125 -0.136 -0.31 -0.412 -0.423 -0.99 -0.185 -0.18130340333092 -0.355698505413485 -0.9565 -0.8699 3081632 TimTec1_000149 OC(=O)CCC/N=C(\c1ccc(Cl)cc1)/c2cc(F)ccc2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G18 compound treatment -0.034 -0.0452 -0.1 0.105 0.0944 0.22 0.167 0.17069659666908 0.33488904895811 0.2628 0.6339 1713094 TimTec1_000150 CN(C)Cc1c(O)ccc2occ(C(=O)c3cccc(Br)c3)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G19 compound treatment 0.111 0.0998 0.23 0.3 0.289 0.68 0.538 0.54169659666908 1.06275263609408 1.1366 0.8865 3081667 TimTec1_000151 CCCC1CC(C)(OC1=O)C(=O)C[n+]2cccc(c2)C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G20 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.117 0.12069659666908 0.236794225893963 0.1078 0.4502 1405391 TimTec1_000152 COc1ccc(OC)c(c1)C(=O)c2coc3ccc(O)cc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G21 compound treatment -1.933 -1.94 -4.38 -0.643 -0.654 -1.54 -0.578 -0.57430340333092 -1.12672381469768 -4.0683 -0.8513 3081670 TimTec1_000153 CC(C)C1(CN2CC/3CN(C1)CC2)\C3=N/N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G22 compound treatment 0.0 -0.0112 -0.03 0.5 0.489 1.15 0.101 0.10469659666908 0.205403882513436 0.7688 0.6572 1185154 TimTec1_000154 CCOC(=O)Cn1c(C)c(Sc2ccccc2)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G23 mock treatment -0.143 -0.154 -0.35 0.0 -0.0106 -0.02 -0.02 -0.0163034033309196 -0.0319855893017997 -0.2335 -0.6673 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 G24 mock treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 -0.051 -0.0473034033309196 -0.0928043796015708 0.1348 0.3703 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H01 compound treatment 0.4 0.389 0.88 0.409 0.398 0.94 0.338 0.34169659666908 0.670373343837493 1.4342 0.9906 1114526 TimTec1_000155 NC(=O)c1ccccc1C(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H02 compound treatment 0.529 0.518 1.17 0.056 0.0454 0.11 0.175 0.17869659666908 0.350584220648373 0.938 0.7667 3209863 TimTec1_000156 CC(C)c1ccc(cc1)C(C)(C)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H03 compound treatment -1.467 -1.48 -3.33 0.571 0.56 1.32 0.089 0.0926965966690804 0.181861124978041 -1.0575 -0.2947 1440514 TimTec1_000157 COc1ccccc1OCCN2CCN(CC2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H04 compound treatment 0.357 0.346 0.78 0.286 0.275 0.65 0.321 0.32469659666908 0.637021103995683 1.1919 0.9956 3081674 TimTec1_000158 Cc1c(/C=C/c2ccc(Cl)cc2Cl)c(=O)n(c3ccccc3)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H05 compound treatment 0.438 0.427 0.96 0.176 0.165 0.39 0.236 0.23969659666908 0.470259904786633 1.0516 0.923 3209864 TimTec1_000159 COc1ccc(Br)c2OCCOc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H06 compound treatment -0.571 -0.582 -1.31 -0.088 -0.0986 -0.23 -0.592 -0.58830340333092 -1.15419036515564 -1.5579 -0.8837 3209865 TimTec1_000160 COc1ccc(NC(=O)CC(=O)CSc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H07 compound treatment 0.133 0.122 0.27 1.077 1.07 2.42 0.669 0.67269659666908 1.31976107252215 2.3174 0.8367 1282382 TimTec1_000161 CN1CCN(Cc2c(C#N)c3ccccc3n2C)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H08 compound treatment 0.313 0.302 0.68 0.737 0.726 1.71 0.719 0.72269659666908 1.41785589558629 2.198 0.9464 1156260 TimTec1_000162 O=C(CSc1nc2ccccc2o1)Nc3ccccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H09 compound treatment 0.529 0.518 1.17 -0.842 -0.853 -2.01 0.209 0.21269659666908 0.417288700331993 -0.2432 -0.1031 1296268 TimTec1_000163 Cn1c(CN2CCOCC2)c(C#N)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H10 compound treatment 0.529 0.518 1.17 0.0 -0.0106 -0.02 1.163 1.16669659666908 2.12332246802932 1.8854 0.7781 1566355 TimTec1_000164 C1CCC(CC1)Nc2c(nnn2C3CCCCC3)c4ccn[nH]4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H11 compound treatment 0.111 0.0998 0.23 -0.2 -0.211 -0.5 0.03 0.0336965966690804 0.0661092337623473 -0.1179 -0.2152 3081679 TimTec1_000165 CNC(=O)CCc1cc2ccccc2[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H12 compound treatment 0.0 -0.0112 -0.03 0.267 0.256 0.6 0.343 0.34669659666908 0.680182826143907 0.7264 0.7987 1429944 TimTec1_000166 NC(=S)c1cnc2ccccn2c1=N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H13 compound treatment 0.467 0.456 1.03 0.611 0.6 1.41 1.478 1.48169659666908 2.36809634535329 2.7759 0.9434 1210033 TimTec1_000167 O=C(CCN1CCN(CC1)c2ccccc2)Nc3nccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H14 compound treatment 0.4 0.389 0.88 0.588 0.577 1.36 0.542 0.54569659666908 1.07060022193921 1.9084 0.9842 3209866 TimTec1_000168 FC(F)(F)c1[nH]n(c2nc3ccccc3s2)c(=O)c1/C=N/CCN4CCOCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H15 compound treatment 0.222 0.211 0.48 0.118 0.107 0.25 1.156 1.15969659666908 2.11714281065163 1.6426 0.7519 3081684 TimTec1_000169 COc1ccc(/C=N/c2oc(C)c(C)c2C#N)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H16 compound treatment -1.286 -1.3 -2.92 -1.286 -1.3 -3.05 -0.499 -0.49530340333092 -0.971733994256328 -4.0102 -0.9249 3209867 TimTec1_000170 C[n+]1c(COc2ccccc2O)sc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H17 compound treatment -0.071 -0.0822 -0.19 0.143 0.132 0.31 -0.004 -3.0340333091962E-4 -5.95245921272659E-4 0.0726 0.2002 1912978 TimTec1_000171 CC(=O)N1c2ccccc2C(C)(CC1(C)C)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H18 compound treatment 0.143 0.132 0.3 0.154 0.143 0.34 0.266 0.26969659666908 0.529116798625121 0.6718 0.9676 3081687 TimTec1_000172 Cn1ccnc1C(=O)Oc2ccccc2F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H19 compound treatment 0.067 0.0558 0.13 -0.154 -0.165 -0.39 0.021 0.0246965966690804 0.0484521656108008 -0.1229 -0.2998 1280653 TimTec1_000173 CC1=CC(C)(C)N(c2ccccc12)S(=O)(=O)c3ccc(C)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H20 compound treatment -0.187 -0.198 -0.45 -0.118 -0.129 -0.3 -0.536 -0.53230340333092 -1.0443241633238 -1.0355 -0.8809 3209868 TimTec1_000174 O=c1[nH]c2ccc(/N=C/c3ccc4OCOc4c3)cc2[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H21 compound treatment 0.059 0.0478 0.11 -0.8 -0.811 -1.91 -0.126 -0.12230340333092 -0.239946614197791 -1.1772 -0.6116 3081729 TimTec1_000175 Nc1no[n+]([O-])c1c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H22 compound treatment 0.353 0.342 0.77 0.2 0.189 0.45 0.576 0.57969659666908 1.13730470162283 1.3587 0.9408 3081731 TimTec1_000176 CCOc1ccc2S/C(=C/NC(C)CC)/C(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H23 mock treatment -0.105 -0.116 -0.26 0.0 -0.0106 -0.02 -0.034 -0.0303034033309196 -0.0594521397597608 -0.1999 -0.7412 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 H24 mock treatment 0.176 0.165 0.37 0.214 0.203 0.48 0.179 0.18269659666908 0.358431806493505 0.6977 0.9912 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I01 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.043 -0.0393034033309196 -0.0771092079113073 -0.0734 -0.8654 1160113 TimTec1_000177 Cc1ccccc1OCC(=O)Nc2ccc3nn(nc3c2)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I02 compound treatment 0.167 0.156 0.35 0.273 0.262 0.62 -0.241 -0.23730340333092 -0.465564707245329 0.2904 0.342 1912584 TimTec1_000178 Nc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I03 compound treatment -0.9 -0.911 -2.05 -0.5 -0.511 -1.2 -1.141 -1.13730340333092 -2.23127152239997 -3.1675 -0.9711 3081734 TimTec1_000179 COC(=O)CCC(=O)Nc1nccs1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I04 compound treatment -0.769 -0.78 -1.76 -0.5 -0.511 -1.2 -0.479 -0.47530340333092 -0.932496065030669 -2.2471 -0.9666 1175548 TimTec1_000180 CC(=O)Nc1nc(cc(c1C#N)c2ccccc2)C3CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I05 compound treatment -0.667 -0.678 -1.53 -0.013 -0.0236 -0.06 -0.523 -0.51930340333092 -1.01881950932712 -1.5028 -0.8177 1060191 TimTec1_000181 S=C1N(CN2CCCCC2)CCN1CN3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I06 compound treatment -0.417 -0.428 -0.97 -0.333 -0.344 -0.81 -0.51 -0.50630340333092 -0.99331485533044 -1.5974 -0.9961 3209869 TimTec1_000182 CC[N+](C)(CC)Cc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I07 compound treatment -0.917 -0.928 -2.09 -1.3 -1.31 -3.08 -1.317 -1.31330340333092 -2.57656529958577 -4.4755 -0.988 3209870 TimTec1_000183 Cc1cc(NN)nc(SCC(=O)NN)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I08 compound treatment 0.214 0.203 0.46 -0.111 -0.122 -0.29 -0.297 -0.29330340333092 -0.575430909077174 -0.2334 -0.296 1289525 TimTec1_000184 C[N+]1(CC(O)C[N+]2(C)CCCCC2)CCCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I09 compound treatment -0.308 -0.319 -0.72 -0.5 -0.511 -1.2 -0.378 -0.37430340333092 -0.734344522441092 -1.5328 -0.9695 1505713 TimTec1_000185 C1=C(N=C2C=Cc3nonc3C12)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I10 compound treatment 0.357 0.346 0.78 0.1 0.0894 0.21 0.091 0.0946965966690804 0.185784917900607 0.6788 0.8193 1080215 TimTec1_000186 OP(=O)(Nc1ccccc1)Nc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I11 compound treatment -0.833 -0.844 -1.9 -0.6 -0.611 -1.44 -0.956 -0.95230340333092 -1.86832067706263 -3.0066 -0.9926 3209871 TimTec1_000187 Cc1c(Br)c(nn1CC(=O)N)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I12 compound treatment 0.308 0.297 0.67 0.167 0.156 0.37 0.42 0.42369659666908 0.831248853662694 1.0787 0.9556 1668354 TimTec1_000188 O=C(N1CCCCC1)c2ccccc2C(=O)N3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I13 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 -0.106 -0.10230340333092 -0.200708684972132 0.0556 0.1463 1230919 TimTec1_000189 CN(C)CCNc1nc(no1)c2noc(NCCN(C)C)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I14 compound treatment -0.182 -0.193 -0.44 0.0 -0.0106 -0.02 -0.387 -0.38330340333092 -0.752001590592638 -0.6999 -0.8051 1641088 TimTec1_000190 C[N+]1(CC(O)CN2CCCC2=O)CCCCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I15 compound treatment 0.182 0.171 0.39 0.111 0.1 0.24 0.301 0.30469659666908 0.597783174770024 0.7038 0.9393 1479834 TimTec1_000191 CC1(C)CC(CC(C)(C)N1)NC(=O)N2c3ccccc3CCc4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I16 compound treatment 0.154 0.143 0.32 0.273 0.262 0.62 0.075 0.0786965966690804 0.15439457452008 0.6314 0.8854 3209872 TimTec1_000192 CCOC(=O)C1(C#N)C(C#N)(C(=O)OCC)C1(C#N)C(=O)OCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I17 compound treatment -0.615 -0.626 -1.41 -0.071 -0.0816 -0.19 -1.504 -1.50030340333092 -2.94343993784568 -2.6251 -0.8028 1350657 TimTec1_000193 COc1ccc2NC(C)(C)c3ssc(=S)c3-c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I18 compound treatment 0.0 -0.0112 -0.03 0.333 0.322 0.76 0.173 0.17669659666908 0.346660427725808 0.6235 0.7473 1439817 TimTec1_000194 CC(=O)Oc1ccc2occ(C(=O)c3cc4ccccc4o3)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I19 compound treatment -0.167 -0.178 -0.4 -0.3 -0.311 -0.73 -0.333 -0.32930340333092 -0.64605918168336 -1.0267 -0.9734 1619809 TimTec1_000195 Nc1nc(cc(c1C#N)c2ccccc2Cl)C3CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I20 compound treatment -0.154 -0.165 -0.37 0.0 -0.0106 -0.02 0.062 0.0656965966690804 0.128889920523401 -0.1549 -0.3924 1402303 TimTec1_000196 CN(C)CCC(=O)c1coc2ccc(OC(=O)C)cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I21 compound treatment 0.667 0.656 1.48 0.222 0.211 0.5 0.396 0.39969659666908 0.784163338591903 1.5934 0.9127 3209873 TimTec1_000197 C/C(=N\n1nnnc1Nc2ccccc2)/c3ccccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I22 compound treatment -0.2 -0.211 -0.48 0.2 0.189 0.45 0.163 0.16669659666908 0.327041463112978 0.1713 0.2348 1447918 TimTec1_000198 COC(=O)CCC(=O)c1cc2cc(Br)ccc2o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I23 mock treatment 0.188 0.177 0.4 0.25 0.239 0.56 0.064 0.0676965966690804 0.132813713445967 0.632 0.8994 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 I24 mock treatment -0.077 -0.0882 -0.2 -0.25 -0.261 -0.61 0.0 0.00369659666908038 0.0072523399238591 -0.4645 -0.7207 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J01 compound treatment 0.313 0.302 0.68 0.313 0.302 0.71 0.317 0.32069659666908 0.629173518150551 1.1668 0.9987 1078582 TimTec1_000199 NC(=O)c1ccc2ccccc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J02 compound treatment 0.333 0.322 0.73 -0.3 -0.311 -0.73 0.55 0.55369659666908 1.08629539362948 0.6242 0.417 1032512 TimTec1_000200 O=C1N(CNc2ccccc2)C(=O)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J03 compound treatment 0.462 0.451 1.02 0.545 0.534 1.26 0.608 0.61169659666908 1.20008538838389 2.0054 0.9961 1725358 TimTec1_000201 Cc1ccc(cc1)S(=O)(=O)CCN2CCN(CC2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J04 compound treatment 0.357 0.346 0.78 0.5 0.489 1.15 0.639 0.64269659666908 1.26090417868366 1.8428 0.9818 1122981 TimTec1_000202 O=C1NC(=O)c2cc(ccc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J05 compound treatment 0.1 0.0888 0.2 0.1 0.0894 0.21 0.198 0.20169659666908 0.395707839257881 0.4655 0.9484 1020688 TimTec1_000203 Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J06 compound treatment 0.278 0.267 0.6 0.286 0.275 0.65 0.151 0.15469659666908 0.303498705577583 0.8965 0.9592 1386865 TimTec1_000204 COC(=O)c1ccc(NC(=O)COc2cccc3ccccc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J07 compound treatment 0.182 0.171 0.39 0.091 0.0804 0.19 0.25 0.25369659666908 0.497726455244594 0.6189 0.9419 1498066 TimTec1_000205 CC(=O)Nc1c(oc2ccccc12)C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J08 compound treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 -0.133 -0.12930340333092 -0.253679889426772 -0.3261 -0.8512 1326858 TimTec1_000206 CN1CCc2c(C1)c(nc3[nH]nc(N)c23)N4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J09 compound treatment 0.692 0.681 1.53 0.818 0.807 1.9 0.691 0.69469659666908 1.36292279467037 2.7695 0.9904 1734489 TimTec1_000207 Cn1c(CSCc2ccccc2)c(C#N)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J10 compound treatment 0.25 0.239 0.54 0.182 0.171 0.4 0.28 0.28369659666908 0.556583349083082 0.865 0.9908 3209874 TimTec1_000208 O/N=C\1/C2CN3CC1(Cc4ccccc4)CN(C2)CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J11 compound treatment 0.3 0.289 0.65 0.222 0.211 0.5 0.096 0.0996965966690804 0.195594400207021 0.7759 0.9212 3081797 TimTec1_000209 S(c1ccccn1)c2ncnc3c4ccccc4oc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J12 compound treatment 0.438 0.427 0.96 0.467 0.456 1.07 1.011 1.01469659666908 1.98027609605954 2.3187 0.9466 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J13 compound treatment 0.043 0.0318 0.07 0.235 0.224 0.53 0.25 0.25369659666908 0.497726455244594 0.6336 0.869 3081799 TimTec1_000211 C(Sc1ncnc2c3ccccc3oc12)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J14 compound treatment 0.071 0.0598 0.13 0.273 0.262 0.62 0.683 0.68669659666908 1.34722762298011 1.2121 0.8146 3081800 TimTec1_000212 FC(F)(F)c1[nH]n(c2nc3ccccc3s2)c(=O)c1/C=N/Cc4cccnc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J15 compound treatment 0.25 0.239 0.54 0.4 0.389 0.92 0.141 0.14469659666908 0.283879740964753 1.0036 0.9125 1498770 TimTec1_000213 COc1cc(OC)cc(c1)C(=O)N2CCc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J16 compound treatment 0.333 0.322 0.73 0.222 0.211 0.5 0.252 0.25569659666908 0.50165024816716 0.9956 0.9833 1358111 TimTec1_000214 Oc1ccccc1OCC(=O)N2CCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J17 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.253 0.25669659666908 0.503612144628443 0.3977 0.7279 1091978 TimTec1_000215 CCOC(=O)CN=C(c1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J18 compound treatment 0.294 0.283 0.64 0.333 0.322 0.76 0.329 0.33269659666908 0.652716275685946 1.1828 0.9969 1917358 TimTec1_000216 CN1CCN(CC(O)COCCC2(CC3CC4CC(C3)C2)C4)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J19 compound treatment -0.5 -0.511 -1.15 -0.444 -0.455 -1.07 -0.661 -0.65730340333092 -1.28956122098416 -2.0272 -0.997 1066363 TimTec1_000217 COc1ccc2NC(C)(C)C=C(C)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J20 compound treatment -0.091 -0.102 -0.23 0.111 0.1 0.24 -0.031 -0.0273034033309196 -0.053566450375912 -0.0275 -0.0823 1921867 TimTec1_000218 On1c(nc-2c1CCc3c2no[n+]3[O-])c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J21 compound treatment -0.692 -0.703 -1.58 -0.364 -0.375 -0.88 -0.848 -0.84430340333092 -1.65643585924407 -2.3802 -0.9691 3081805 TimTec1_000219 Nc1c(no[n+]1[O-])C(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J22 compound treatment -0.1 -0.111 -0.25 0.0 -0.0106 -0.02 -0.968 -0.96430340333092 -1.89186343459803 -1.2513 -0.6556 1879059 TimTec1_000220 CNC(=O)N(Cc1cccnc1)Cc2ccccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J23 mock treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.055 -0.0513034033309196 -0.100651965446703 0.0314 0.1512 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 J24 mock treatment 0.133 0.122 0.27 0.0 -0.0106 -0.02 0.409 0.41269659666908 0.809667992588581 0.6116 0.7151 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K01 compound treatment -1.077 -1.09 -2.45 0.294 0.283 0.67 0.709 0.71269659666908 1.39823693097346 -0.2239 -0.0772 1259801 TimTec1_000221 CS(=O)(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K02 compound treatment -0.133 -0.144 -0.32 -0.154 -0.165 -0.39 0.11 0.11369659666908 0.223060950664982 -0.2824 -0.5111 1151146 TimTec1_000222 Nc1c(C#N)c(c2ccccc2)c3CCCCc3c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K03 compound treatment -1.417 -1.43 -3.22 0.6 0.589 1.39 0.767 0.77069659666908 1.51202692572787 -0.1851 -0.0485 1392387 TimTec1_000223 Brc1ccc(o1)C(=O)Nc2ccc3OCOc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K04 compound treatment -0.167 -0.178 -0.4 -0.182 -0.193 -0.45 -0.509 -0.50530340333092 -0.991352958869157 -1.0658 -0.9175 1275980 TimTec1_000224 Clc1ccc(OCC(=O)NCC=C)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K05 compound treatment -0.067 -0.0782 -0.18 0.2 0.189 0.45 0.21 0.21369659666908 0.419250596793276 0.3976 0.6245 1285366 TimTec1_000225 Cc1cccc(CN2CCN(Cc3cccc(C)c3O)CC2)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K06 compound treatment 0.469 0.458 1.03 0.818 0.807 1.9 0.946 0.94969659666908 1.86320639229752 2.7682 0.97 3081809 TimTec1_000226 Cc1cc(C)nc(SCC(=O)NN)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K07 compound treatment -0.111 -0.122 -0.28 -1.25 -1.26 -2.97 -0.184 -0.18030340333092 -0.353736608952202 -2.0754 -0.692 1584109 TimTec1_000227 NNC(=O)C1CC2CC1CC2C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K08 compound treatment 0.538 0.527 1.19 -0.333 -0.344 -0.81 0.208 0.21169659666908 0.41532680387071 0.4587 0.3068 1914424 TimTec1_000228 C(=N/C(\N=C\c1ccccc1)c2ccccc2)\c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K09 compound treatment 0.158 0.147 0.33 0.067 0.0564 0.13 -0.893 -0.88930340333092 -1.74472120000181 -0.7396 -0.4153 3081861 TimTec1_000229 COC(=O)c1ccc(NC(=S)NC(=O)N2CCOCC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K10 compound treatment 0.077 0.0658 0.15 -0.333 -0.344 -0.81 0.063 0.0666965966690804 0.130851816984684 -0.3054 -0.3671 3209999 TimTec1_000230 CC(=O)OC1COC(NC(=S)Oc2ccccc2)C(OC(=O)C)C1OC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K11 compound treatment 0.133 0.122 0.27 0.462 0.451 1.06 0.293 0.29669659666908 0.58208800307976 1.1077 0.8921 3081863 TimTec1_000231 CCOC(=O)Cn1nc(cc1C)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K12 compound treatment 0.292 0.281 0.63 0.154 0.143 0.34 0.076 0.0796965966690804 0.156356470981362 0.6505 0.8861 3210000 TimTec1_000232 COc1ccc(/C=C/C(=O)OC2CCCCC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K13 compound treatment 0.417 0.406 0.91 -0.571 -0.582 -1.37 0.573 0.57669659666908 1.13141901223898 0.3914 0.196 3081865 TimTec1_000233 c1ccc(cc1)c2cnc3nonc3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K14 compound treatment 0.313 0.302 0.68 0.286 0.275 0.65 1.908 1.91169659666908 2.62338223117007 2.2815 0.8187 1474168 TimTec1_000234 COc1ccc(CCN(C)C(=S)NN)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K15 compound treatment 0.25 0.239 0.54 0.9 0.889 2.09 0.947 0.95069659666908 1.8651682887588 2.5957 0.9094 1445690 TimTec1_000235 OC(=O)c1cc2cccc(c2cc1O)S(=O)(=O)N3CCCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K16 compound treatment 0.167 0.156 0.35 0.273 0.262 0.62 0.483 0.48669659666908 0.954848330723519 1.1105 0.9331 1033126 TimTec1_000236 Cc1ccc(cc1)S(=O)(=O)Nc2cccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K17 compound treatment -0.125 -0.136 -0.31 0.273 0.262 0.62 0.215 0.21869659666908 0.429060079099691 0.4269 0.5257 1183681 TimTec1_000237 COc1cc(NC(=O)Cc2ccc(F)cc2)cc(c1)S(=O)(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K18 compound treatment -0.091 -0.102 -0.23 0.045 0.0344 0.08 -0.255 -0.25130340333092 -0.49303125770329 -0.3709 -0.6741 1604299 TimTec1_000238 COc1cc2c(NC(=O)C)c(CN(C)C)oc2c(Cl)c1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K19 compound treatment 0.0 -0.0112 -0.03 0.154 0.143 0.34 -0.094 -0.0903034033309196 -0.177165927436737 0.078 0.2041 3210001 TimTec1_000239 NS(=O)(=O)c1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K20 compound treatment 0.154 0.143 0.32 0.385 0.374 0.88 0.26 0.26369659666908 0.517345419857423 0.9931 0.9272 3081870 TimTec1_000240 CCOC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K21 compound treatment 0.136 0.125 0.28 0.214 0.203 0.48 -1.524 -1.52030340333092 -2.98267786707134 -1.2833 -0.423 3210002 TimTec1_000241 S=c1n(CN(Cc2ccccc2)Cc3ccccc3)nnn1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K22 compound treatment 0.0 -0.0112 -0.03 0.474 0.463 1.09 0.023 0.0266965966690804 0.0523759585333667 0.6451 0.5909 1023688 TimTec1_000242 CN(C)CCC(=O)c1ccco1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K23 mock treatment -0.071 -0.0822 -0.19 -0.154 -0.165 -0.39 -0.205 -0.20130340333092 -0.394936434639143 -0.5585 -0.9575 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 K24 mock treatment 0.263 0.252 0.57 0.0 -0.0106 -0.02 0.082 0.0856965966690804 0.16812784974906 0.4104 0.6927 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L01 compound treatment 0.188 0.177 0.4 0.118 0.107 0.25 -0.062 -0.0583034033309196 -0.114385240675683 0.31 0.6383 1264988 TimTec1_000243 COc1cc(N)c(Cl)cc1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L02 compound treatment 0.2 0.189 0.43 0.25 0.239 0.56 0.047 0.0506965966690804 0.0994614736041572 0.6283 0.8813 1706058 TimTec1_000244 CC(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccccc3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L03 compound treatment 0.3 0.289 0.65 0.368 0.357 0.84 0.306 0.30969659666908 0.607592657076439 1.2121 0.9897 1357677 TimTec1_000245 CNC(=O)c1cnc2cc(Cl)ccc2c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L04 compound treatment 0.667 0.656 1.48 -1.0 -1.01 -2.38 0.052 0.0556965966690804 0.109270955910572 -0.456 -0.1628 1569209 TimTec1_000246 O=S(=O)(NC1c2ccccc2Oc3ccccc13)c4ccc5ccccc5c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L05 compound treatment 0.0 -0.0112 -0.03 0.25 0.239 0.56 0.443 0.44669659666908 0.876372472272201 0.8166 0.7837 1015215 TimTec1_000247 COc1ccc(NC(=O)CC(=O)Nc2ccc(OC)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L06 compound treatment 0.692 0.681 1.53 0.462 0.451 1.06 0.43 0.43369659666908 0.850867818275523 1.9904 0.9704 1490465 TimTec1_000248 COc1ccc(SCC(=O)Nc2ccccn2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L07 compound treatment 0.421 0.41 0.92 0.067 0.0564 0.13 0.244 0.24769659666908 0.485955076476896 0.8905 0.8464 1204062 TimTec1_000249 CSc1c(CC(=O)NN)n(C)c2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L08 compound treatment -0.588 -0.599 -1.35 -0.562 -0.573 -1.35 -1.926 -1.92230340333092 -3.77136024450708 -3.7348 -0.8837 1235682 TimTec1_000250 CCc1nc2[nH]nc(N)c2c3CC(C)(C)OCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L09 compound treatment -0.867 -0.878 -1.98 -0.8 -0.811 -1.91 -1.031 -1.02730340333092 -2.01546291165885 -3.4074 -0.9997 3081877 TimTec1_000251 O=C(/C=C/N1CCOCC1)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L10 compound treatment -0.562 -0.573 -1.29 -0.286 -0.297 -0.7 -0.468 -0.46430340333092 -0.910915203956556 -1.6746 -0.9692 3210003 TimTec1_000252 C[n+]1ccc(/C=C/c2cccs2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L11 compound treatment 0.111 0.0998 0.23 0.333 0.322 0.76 0.197 0.20069659666908 0.393745942796598 0.7952 0.8998 1338690 TimTec1_000253 CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(C)cc3)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L12 compound treatment -0.25 -0.261 -0.59 -0.286 -0.297 -0.7 -0.583 -0.57930340333092 -1.13653329700409 -1.3989 -0.9596 1654307 TimTec1_000254 CC1(C)Cc2c(C#N)c3nc(cnn3c2CO1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L13 compound treatment -0.647 -0.658 -1.48 -0.8 -0.811 -1.91 -0.316 -0.31230340333092 -0.61270694184155 -2.3112 -0.9273 1245793 TimTec1_000255 CCc1oc2ccccc2c1C(=O)c3ccc(OC(=O)C)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L14 compound treatment 0.313 0.302 0.68 0.313 0.302 0.71 0.407 0.41069659666908 0.805744199666015 1.2687 0.9974 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L15 compound treatment 0.75 0.739 1.67 0.625 0.614 1.45 0.112 0.11569659666908 0.226984743587548 1.927 0.8693 1570064 TimTec1_000257 Cc1ccc2nc(Nc3ccccc3)cc(C)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L16 compound treatment 0.143 0.132 0.3 0.294 0.283 0.67 -0.441 -0.43730340333092 -0.857943999501917 0.0612 0.0543 1509985 TimTec1_000258 C=CCC1CCCCC1NC2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L17 compound treatment 0.714 0.703 1.58 0.333 0.322 0.76 0.894 0.89769659666908 1.76118777631081 2.3694 0.9526 1455868 TimTec1_000259 COc1cccc(NC(=O)c2ccc(OC(=S)N3CCC(C)CC3)cc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L18 compound treatment -0.067 -0.0782 -0.18 -0.214 -0.225 -0.53 -0.012 -0.00830340333091962 -0.0162904176115362 -0.4162 -0.7469 3210004 TimTec1_000260 Fc1ccc(/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L19 compound treatment -1.25 -1.26 -2.84 -2.187 -2.2 -5.17 -1.92 -1.91630340333092 -3.75958886573938 -6.7966 -0.9715 1369950 TimTec1_000261 CCOc1ccc2N(C)C(C)(C)c3ssc(=S)c3-c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L20 compound treatment 0.235 0.224 0.5 0.188 0.177 0.42 -0.362 -0.35830340333092 -0.702954179060565 0.1264 0.1316 3210005 TimTec1_000262 NC(=O)[C@H]1[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]3N1C=Cc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L21 compound treatment 0.143 0.132 0.3 0.333 0.322 0.76 0.347 0.35069659666908 0.688030411989039 1.0067 0.9441 1298997 TimTec1_000263 CCOC(=O)c1c(CNc2cccc(c2)C(=O)N)n(C)c3cc(Br)c(OC(=O)C)cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L22 compound treatment 0.286 0.275 0.62 0.429 0.418 0.98 0.536 0.53969659666908 1.05882884317151 1.5373 0.9774 1677367 TimTec1_000264 O=C(Nc1c(cnn1c2ccccc2)C(=O)N3CCCCC3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L23 mock treatment -0.062 -0.0732 -0.16 0.0 -0.0106 -0.02 0.1 0.10369659666908 0.203441986052153 0.0079 0.0299 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 L24 mock treatment 0.133 0.122 0.27 -0.333 -0.344 -0.81 0.24 0.24369659666908 0.478107490631765 -0.0321 -0.0328 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M01 compound treatment 0.071 0.0598 0.13 -0.083 -0.0936 -0.22 -0.091 -0.0873034033309196 -0.171280238052888 -0.1481 -0.4781 1321921 TimTec1_000265 OC1(N(C(=O)Nc2ccccc21)c3ccccc3)C(=O)NCC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M02 compound treatment 0.571 0.56 1.26 0.5 0.489 1.15 0.47 0.47369659666908 0.92934367672684 1.9298 0.9924 3081949 TimTec1_000266 CCC1(C)C/C(=C\C)/C(=C(N)C1(C#N)C#N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M03 compound treatment 1.8 1.79 2.92 0.333 0.322 0.76 2.166 2.16969659666908 2.74621610201904 3.7115 0.9092 1666559 TimTec1_000267 COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccco3)cc2)ncn1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M04 compound treatment -0.75 -0.761 -1.72 -0.5 -0.511 -1.2 -1.141 -1.13730340333092 -2.23127152239997 -2.9723 -0.9713 1006470 TimTec1_000268 C[N+](C)(Cc1ccccc1)Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M05 compound treatment -0.273 -0.284 -0.64 0.086 0.0754 0.18 0.29 0.29369659666908 0.576202313695911 0.0653 0.0742 3210006 TimTec1_000269 O=S(N1CCOCC1)c2nc3ccccc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M06 compound treatment 0.083 0.0718 0.16 0.2 0.189 0.45 0.137 0.14069659666908 0.276032155119622 0.5101 0.9298 3081952 TimTec1_000270 S=C(Nc1ccccc1)N=S(c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M07 compound treatment 0.182 0.171 0.39 0.1 0.0894 0.21 -0.508 -0.50430340333092 -0.989391062407874 -0.2275 -0.2102 1489996 TimTec1_000271 COC1OC2COC(OC2CC1O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M08 compound treatment 0.167 0.156 0.35 0.111 0.1 0.24 0.045 0.0486965966690804 0.0955376806815914 0.3943 0.9087 3210007 TimTec1_000272 O=C(c1ccccc1)c2cc[n+](Cc3ccccn3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M09 compound treatment 0.583 0.572 1.29 0.1 0.0894 0.21 0.099 0.10269659666908 0.20148008959087 0.9819 0.7431 3210008 TimTec1_000273 Cc1ccc(/C=C/C(=O)NC(=S)N2CCN(CC2)c3ccc(F)cc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M10 compound treatment -0.692 -0.703 -1.58 -0.6 -0.611 -1.44 0.285 0.28869659666908 0.566392831389497 -1.4174 -0.6406 1433383 TimTec1_000274 CCCOC(=S)NC1OCC(O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M11 compound treatment -0.133 -0.144 -0.32 0.0 -0.0106 -0.02 -0.087 -0.0833034033309196 -0.163432652207757 -0.2964 -0.8128 1720341 TimTec1_000275 O=C(Nc1ccc(cc1)c2ccccc2)C3CC3c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M12 compound treatment 0.385 0.374 0.84 0.333 0.322 0.76 0.339 0.34269659666908 0.672335240298776 1.3126 0.9958 3081955 TimTec1_000276 COc1ccc(/C=C/C(=O)NC(C)(C)C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M13 compound treatment 0.214 0.203 0.46 0.0 -0.0106 -0.02 -0.039 -0.0353034033309196 -0.0692616220661755 0.2096 0.4526 1475730 TimTec1_000277 CCOC(=O)c1nonc1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M14 compound treatment 0.429 0.418 0.94 0.9 0.889 2.09 1.825 1.82869659666908 2.57959592015498 3.2411 0.9388 3082017 TimTec1_000278 Clc1ccc(cc1)C2=NN=C(SC2)N3CCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M15 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.129 -0.12530340333092 -0.24583230358164 -0.2893 -0.8564 1344248 TimTec1_000279 CCN(CC)CCC(O)(C1CCCCC1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M16 compound treatment -0.182 -0.193 -0.44 -0.2 -0.211 -0.5 -0.372 -0.36830340333092 -0.722573143673394 -0.9546 -0.9757 1532600 TimTec1_000280 Cc1nc2ccccc2cc1C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M17 compound treatment 0.455 0.444 1.0 0.222 0.211 0.5 0.244 0.24769659666908 0.485955076476896 1.1453 0.9401 3210120 TimTec1_000281 COc1ccc(cc1)c2cc(n3nc(cc3n2)C(=O)NCCN4CCOCC4)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M18 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -1.141 -1.13730340333092 -2.23127152239997 -1.3171 -0.5902 1325986 TimTec1_000282 Cc1ccc(o1)C(=O)c2coc3ccc(O)cc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M19 compound treatment 0.273 0.262 0.59 0.5 0.489 1.15 -0.23 -0.22630340333092 -0.443983846171217 0.7491 0.5477 3210121 TimTec1_000283 OCC(CO)(CO)NC=C1C(=O)c2ccccc2C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M20 compound treatment 0.231 0.22 0.5 0.2 0.189 0.45 -0.065 -0.0613034033309196 -0.120270930059532 0.4739 0.6998 1295715 TimTec1_000284 OC(=O)CCCc1cc2cc(Br)ccc2o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M21 compound treatment 0.231 0.22 0.5 0.2 0.189 0.45 0.154 0.15769659666908 0.309384394961432 0.722 0.9827 3210122 TimTec1_000285 Brc1ccc(/N=C(\c2ccccc2)/c3ccncc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M22 compound treatment -0.417 -0.428 -0.97 0.4 0.389 0.92 0.282 0.28569659666908 0.560507142005648 0.2953 0.2045 1536799 TimTec1_000286 Clc1cccc(NC(=O)NCCN2CCCCC2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M23 mock treatment -0.273 -0.284 -0.64 0.1 0.0894 0.21 0.194 0.19769659666908 0.387860253412749 -0.0244 -0.0314 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 M24 mock treatment 0.077 0.0658 0.15 -0.154 -0.165 -0.39 -0.15 -0.14630340333092 -0.287032129268582 -0.3036 -0.602 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N01 compound treatment 0.81 0.799 1.8 1.083 1.07 2.43 0.776 0.77969659666908 1.52968399387942 3.3236 0.9814 1530149 TimTec1_000287 CCCCN1CCC(CC1)(Nc2ccccc2)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N02 compound treatment -0.308 -0.319 -0.72 0.545 0.534 1.26 0.148 0.15169659666908 0.297613016193734 0.4823 0.3262 1146434 TimTec1_000288 O=C(COC(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N03 compound treatment 0.167 0.156 0.35 0.5 0.489 1.15 0.171 0.17469659666908 0.342736634803242 1.0654 0.8512 1353615 TimTec1_000289 CCOC(=O)c1c(CN(CC)CC)oc2ccc(OC)cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N04 compound treatment 0.333 0.322 0.73 0.5 0.489 1.15 0.674 0.67769659666908 1.32957055482856 1.8512 0.973 1022729 TimTec1_000290 O=C1N(C2c3ccccc3Oc4ccccc24)C(=O)c5ccccc15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N05 compound treatment -0.1 -0.111 -0.25 0.0 -0.0106 -0.02 0.144 0.14769659666908 0.289765430348602 0.0082 0.0215 3082023 TimTec1_000291 O=C1N(/N=C/c2ccccc2)C(=O)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N06 compound treatment -0.857 -0.868 -1.96 0.1 0.0894 0.21 0.285 0.28869659666908 0.566392831389497 -0.6814 -0.3327 3210123 TimTec1_000292 O=C(CSc1ccccn1)Nc2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N07 compound treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 0.347 0.35069659666908 0.688030411989039 0.6155 0.7714 3082025 TimTec1_000293 Cc1cc(n[nH]1)c2cc(C)[nH]n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N08 compound treatment -1.0 -1.01 -2.28 0.0 -0.0106 -0.02 -0.12 -0.11630340333092 -0.228175235430094 -1.462 -0.6382 1617345 TimTec1_000294 CN1CCc2c(C1)c(NCCO)nc3[nH]nc(N)c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N09 compound treatment 0.545 0.534 1.2 -0.727 -0.738 -1.74 -0.489 -0.48530340333092 -0.952115029643498 -0.8568 -0.3699 1226159 TimTec1_000295 C(Cc1ccncc1)Nc2ccc(OCc3ccccc3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N10 compound treatment 0.0 -0.0112 -0.03 -0.455 -0.466 -1.1 -0.208 -0.20430340333092 -0.400822124022992 -0.8783 -0.7529 3210124 TimTec1_000296 COc1ccc2c(C)nc(N/C(=N/C(=O)C)/N)nc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N11 compound treatment -0.071 -0.0822 -0.19 0.1 0.0894 0.21 -0.041 -0.0373034033309196 -0.0731854149887414 -0.0277 -0.0958 1294429 TimTec1_000297 CC(=O)Nc1c(oc2ccc(Br)cc12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N12 compound treatment -0.125 -0.136 -0.31 -0.214 -0.225 -0.53 -0.868 -0.86430340333092 -1.69567378846973 -1.4612 -0.8107 3210125 TimTec1_000298 CC1(C)Cc2c(C#N)c(=S)[nH]c(N3CCOCC3)c2CS1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N13 compound treatment 0.765 0.754 1.7 0.556 0.545 1.28 1.441 1.44469659666908 2.3423419754719 3.0742 0.9712 1155921 TimTec1_000299 N#CC(CCN1CCN(CC1)c2ccccc2)(c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N14 compound treatment 0.077 0.0658 0.15 0.2 0.189 0.45 -0.37 -0.36630340333092 -0.718649350750828 -0.072 -0.0838 1441186 TimTec1_000300 C1CCC(CC1)c2nnc(o2)c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N15 compound treatment -0.417 -0.428 -0.97 -0.3 -0.311 -0.73 -0.77 -0.76630340333092 -1.503407935264 -1.847 -0.9569 3210126 TimTec1_000301 CCC(C)C1=NN(C(=O)c2ccccc2)C(O)(C1)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N16 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 0.087 0.0906965966690804 0.177937332055475 -0.0342 -0.123 3082032 TimTec1_000302 Cc1ccc(cc1)c2ccc(OC(=O)c3ccccc3F)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N17 compound treatment -0.7 -0.711 -1.6 -0.556 -0.567 -1.33 -0.557 -0.55330340333092 -1.08552398901074 -2.3218 -0.9878 1424431 TimTec1_000303 CC1=CC(C)(C)N(Cc2ccccc2)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N18 compound treatment -0.214 -0.225 -0.51 0.1 0.0894 0.21 0.387 0.39069659666908 0.766506270440357 0.271 0.2873 3081117 TimTec1_000304 Fc1ccc(/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N19 compound treatment -0.3 -0.311 -0.7 0.0 -0.0106 -0.02 -0.885 -0.88130340333092 -1.72902602831154 -1.4176 -0.7597 3210127 TimTec1_000305 CC(C)C(=O)N1c2ccc(C)cc2-c3c(ssc3=S)C1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N20 compound treatment -0.909 -0.92 -2.07 -0.556 -0.567 -1.33 -0.767 -0.76330340333092 -1.49752224588016 -2.8316 -0.9816 3081119 TimTec1_000306 CCOc1cc(/C=C/2\SCOC2=O)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N21 compound treatment 0.714 0.703 1.58 -0.182 -0.193 -0.45 0.072 0.0756965966690804 0.148508885136231 0.7388 0.4466 1693566 TimTec1_000307 CCOC(=O)c1c(C)n(C)c2ccc(O)c(c12)S(=O)(=O)c3ccc(C)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N22 compound treatment 0.364 0.353 0.8 0.462 0.451 1.06 0.211 0.21469659666908 0.421212493254559 1.3155 0.945 1465551 TimTec1_000308 Fc1ccc(CC(=O)NC2CCCCC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N23 mock treatment -1.143 -1.15 -2.6 0.3 0.289 0.68 0.036 0.0396965966690804 0.0778806125300449 -1.064 -0.3955 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 N24 mock treatment 0.133 0.122 0.27 -0.077 -0.0876 -0.21 -0.021 -0.0173034033309196 -0.0339474857630826 0.02 0.0579 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O01 compound treatment 0.133 0.122 0.27 0.467 0.456 1.07 0.38 0.38369659666908 0.752772995211376 1.2131 0.9054 1586093 TimTec1_000309 OC1(N(C(=O)Nc2ccccc21)c3ccccc3)C(=O)N4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O02 compound treatment 0.286 0.275 0.62 -0.462 -0.473 -1.11 -0.21 -0.20630340333092 -0.404745916945558 -0.5179 -0.3878 1502323 TimTec1_000310 Nc1nc2CCCc2c(c1C#N)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O03 compound treatment 0.462 0.451 1.02 0.727 0.716 1.69 2.751 2.75469659666908 2.96794438349517 3.2733 0.9192 3210128 TimTec1_000311 NC(=N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O04 compound treatment 0.083 0.0718 0.16 -0.1 -0.111 -0.26 -0.331 -0.32730340333092 -0.642135388760794 -0.4275 -0.6008 1176923 TimTec1_000312 C[N+](C)(CCC#N)Cc1cccc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O05 compound treatment -0.278 -0.289 -0.65 0.385 0.374 0.88 0.748 0.75169659666908 1.4747508929635 0.9837 0.5354 3081123 TimTec1_000313 S=C(SN1CCOCC1)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O06 compound treatment 0.143 0.132 0.3 0.154 0.143 0.34 -0.295 -0.29130340333092 -0.571507116154608 0.0364 0.05 1002693 TimTec1_000314 COC1OC2COC(OC2C(O)C1O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O07 compound treatment 0.167 0.156 0.35 0.25 0.239 0.56 -0.055 -0.0513034033309196 -0.100651965446703 0.4699 0.6999 1507393 TimTec1_000315 CCCOC(=S)NC1OCC(OC(=O)C)C(OC(=O)C)C1OC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O08 compound treatment 0.357 0.346 0.78 0.357 0.346 0.81 0.316 0.31969659666908 0.627211621689268 1.2827 0.994 3081125 TimTec1_000316 C(c1ccccc1)c2ccc[n+](Cc3ccccn3)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O09 compound treatment -0.583 -0.594 -1.34 0.125 0.114 0.27 0.536 0.53969659666908 1.05882884317151 -0.0065 -0.0038 3210129 TimTec1_000317 Cc1cc(C)n(n1)C(=O)COc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O10 compound treatment 0.0 -0.0112 -0.03 -1.0 -1.01 -2.38 0.207 0.21069659666908 0.413364907409428 -1.1485 -0.4759 1676440 TimTec1_000318 CC12CCC3C(CC=C4CC(CCC34C)OC5CCCCO5)C2CCC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O11 compound treatment 0.143 0.132 0.3 0.25 0.239 0.56 0.321 0.32469659666908 0.637021103995683 0.8645 0.9598 1921096 TimTec1_000319 O=C1NC(=O)C2(COC(OC2)c3ccccc3)S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O12 compound treatment 0.467 0.456 1.03 0.357 0.346 0.81 0.462 0.46569659666908 0.913648505036577 1.5912 0.9956 3081128 TimTec1_000320 COc1ccc(/C=C/C(=O)NCc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O13 compound treatment -0.25 -0.261 -0.59 -0.947 -0.958 -2.25 0.251 0.25469659666908 0.499688351705877 -1.352 -0.5677 3081129 TimTec1_000321 COc1nonc1NC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O14 compound treatment 1.357 1.35 2.59 -0.308 -0.319 -0.75 1.085 1.08869659666908 2.05231391940485 2.2488 0.6633 1215803 TimTec1_000322 CN(C)CCSc1nc2ccccc2c(=O)n1c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O15 compound treatment 0.357 0.346 0.78 0.333 0.322 0.76 0.405 0.40869659666908 0.80182040674345 1.3509 0.9997 1134169 TimTec1_000323 COc1ccc(c2nc3nnc(C)n3[nH]2)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O16 compound treatment -0.308 -0.319 -0.72 0.182 0.171 0.4 -0.107 -0.10330340333092 -0.202670581433415 -0.2996 -0.3527 1165035 TimTec1_000324 CCOC(=O)c1c(CN2CCCCC2)n(c3ccccc3)c4ccc(OC(=O)C)cc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O17 compound treatment 0.419 0.408 0.92 0.154 0.143 0.34 -1.093 -1.08930340333092 -2.13710049225839 -0.5083 -0.2162 3210130 TimTec1_000325 CC(=O)Nc1ccc(/N=C/c2ccc(cc2)N3CCOCC3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O18 compound treatment 0.333 0.322 0.73 0.179 0.168 0.4 0.075 0.0786965966690804 0.15439457452008 0.7367 0.8761 1656585 TimTec1_000326 OC(=O)C(Cc1ccsc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O19 compound treatment 0.5 0.489 1.1 0.25 0.239 0.56 0.709 0.71269659666908 1.39823693097346 1.7686 0.9472 3081133 TimTec1_000327 CC1(C)CC(=O)C(=CNC(CO)(CO)CO)C(=O)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O20 compound treatment 0.5 0.489 1.1 0.688 0.677 1.59 0.667 0.67069659666908 1.31583727959958 2.3159 0.9889 3210131 TimTec1_000328 CCOC(=O)c1c(CNC(C)C)oc2ccc(OC)cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O21 compound treatment 0.364 0.353 0.8 -0.071 -0.0816 -0.19 0.059 0.0626965966690804 0.123004231139553 0.4194 0.5069 3210132 TimTec1_000329 Cc1ccc(C)c(c1)[C@H]2[C@@H](N3C(C=Cc4ccccc34)C2(C#N)C#N)C(=O)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O22 compound treatment -0.077 -0.0882 -0.2 -0.263 -0.274 -0.64 -0.161 -0.15730340333092 -0.308612990342694 -0.6645 -0.8969 1145302 TimTec1_000330 CCOC(=O)c1c(C)n(C2CCCCC2)c3ccc(O)cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O23 mock treatment -0.143 -0.154 -0.35 -0.098 -0.109 -0.26 0.028 0.0316965966690804 0.0621854408397814 -0.3122 -0.7165 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 O24 mock treatment 0.0 -0.0112 -0.03 -0.133 -0.144 -0.34 0.144 0.14769659666908 0.289765430348602 -0.0423 -0.0948 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P01 compound treatment 0.938 0.927 2.09 0.467 0.456 1.07 1.981 1.98469659666908 2.66007337056083 3.3618 0.9473 1004729 TimTec1_000331 COC(=O)c1ccccc1C(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P02 compound treatment -0.071 -0.0822 -0.19 -0.375 -0.386 -0.91 -0.225 -0.22130340333092 -0.434174363864802 -0.8813 -0.8619 3210133 TimTec1_000332 O=C(Oc1cc(OC(=O)c2ccco2)cc(OC(=O)c3ccco3)c1)c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P03 compound treatment 0.154 0.143 0.32 -0.933 -0.944 -2.22 -0.097 -0.0933034033309196 -0.183051616820586 -1.2014 -0.5338 3081813 TimTec1_000333 CCOC(=O)Cc1c(SC)c2ccccc2n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P04 compound treatment 0.133 0.122 0.27 0.25 0.239 0.56 0.405 0.40869659666908 0.80182040674345 0.9467 0.9303 3081814 TimTec1_000334 CCN(CC)CCOc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P05 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.008 0.0116965966690804 0.0229475116141226 -0.0157 -0.3712 3210134 TimTec1_000335 O=C(Cc1ccccc1)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P06 compound treatment 0.588 0.577 1.3 0.714 0.703 1.65 -0.032 -0.0283034033309196 -0.055528346837195 1.674 0.7952 1158366 TimTec1_000336 O=C(Nc1ccccc1)C(=S)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P07 compound treatment 0.444 0.433 0.98 0.438 0.427 1.01 0.413 0.41669659666908 0.817515578433713 1.6158 0.9961 1365315 TimTec1_000337 CCOC(=O)c1c(COC(=O)C)n(C)c2cc(Br)c(OC)cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P08 compound treatment -0.286 -0.297 -0.67 -0.154 -0.165 -0.39 -0.357 -0.35330340333092 -0.69314469675415 -1.0105 -0.9727 1268733 TimTec1_000338 Nc1c(N2CCN(CC2)c3ccccc3)c4ccccc4oc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P09 compound treatment 0.286 0.275 0.62 0.167 0.156 0.37 -0.967 -0.96330340333092 -1.88990153813674 -0.521 -0.2576 1047274 TimTec1_000339 CC(=O)Nc1ccc(OCc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P10 compound treatment 0.385 0.374 0.84 0.538 0.527 1.24 0.122 0.12569659666908 0.246603708200378 1.3452 0.885 1459196 TimTec1_000340 CCSc1nnc-2c(OC3(Nc4ccccc42)C(=O)Nc5ccc(Br)cc53)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P11 compound treatment -0.4 -0.411 -0.93 -0.643 -0.654 -1.54 -0.759 -0.75530340333092 -1.48182707418989 -2.2783 -0.9787 1347458 TimTec1_000341 CCOC(=O)c1oc2ccccc2c1NC(=O)CCN3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P12 compound treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 -0.587 -0.58330340333092 -1.14438088284923 -0.782 -0.6744 1693186 TimTec1_000342 Cc1nn2c(=O)c3CCCc3[nH]c2c1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P13 compound treatment -0.267 -0.278 -0.63 -0.267 -0.278 -0.65 -0.281 -0.27730340333092 -0.544040565696647 -1.0531 -0.9971 1228757 TimTec1_000343 CC1(C)CC(=O)c2c(c([nH]c2C1)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P14 compound treatment 0.313 0.302 0.68 -0.067 -0.0776 -0.18 0.206 0.20969659666908 0.411403010948145 0.5249 0.6435 3081883 TimTec1_000344 NCCCc1nc2cc3sc(CCCN)nc3cc2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P15 compound treatment -0.733 -0.744 -1.68 -0.437 -0.448 -1.05 -0.467 -0.46330340333092 -0.908953307495274 -2.1011 -0.9642 1650512 TimTec1_000345 CC1=NN(C(=O)Cc2ccccc2)C(O)(C1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P16 compound treatment -0.143 -0.154 -0.35 -0.333 -0.344 -0.81 -0.304 -0.30030340333092 -0.589164184306154 -1.0074 -0.9514 3081885 TimTec1_000346 N#Cc1ccc(C#N)c(c1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P17 compound treatment -0.625 -0.636 -1.43 -1.133 -1.14 -2.69 -1.191 -1.18730340333092 -2.32936634546412 -3.726 -0.9712 3081886 TimTec1_000347 Cc1ccc(cc1)C2=C/C(=C/3\OC(=O)c4ccccc34)/C(=O)O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P18 compound treatment 0.474 0.463 1.04 0.143 0.132 0.31 -0.092 -0.0883034033309196 -0.173242134514171 0.6821 0.6188 3210253 TimTec1_000348 COC(=O)NC(Nc1ccccc1C(F)(F)F)C(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P19 compound treatment 0.357 0.346 0.78 -0.154 -0.165 -0.39 -0.249 -0.24530340333092 -0.481259878935593 -0.0513 -0.0516 1111738 TimTec1_000349 Cc1nc(NC(=N)N)nc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P20 compound treatment 0.143 0.132 0.3 0.357 0.346 0.81 1.327 1.33069659666908 2.25831577882251 1.9459 0.8044 1449841 TimTec1_000350 OC(=O)CCN1C(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P21 compound treatment 0.286 0.275 0.62 0.25 0.239 0.56 -0.143 -0.13930340333092 -0.273298854039601 0.525 0.5962 1530469 TimTec1_000351 O=C(CSc1nc2ccccc2s1)NC3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P22 compound treatment 0.692 0.681 1.53 0.556 0.545 1.28 1.151 1.15469659666908 2.11270617388635 2.8466 0.9784 1494539 TimTec1_000352 CCCN(CCC)C(=O)c1cnn(c1NC(=O)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P23 mock treatment 0.357 0.346 0.78 0.143 0.132 0.31 0.296 0.29969659666908 0.587973692463609 0.9694 0.9458 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2063 P24 mock treatment -0.077 -0.0882 -0.2 -0.067 -0.0776 -0.18 -0.15 -0.14630340333092 -0.287032129268582 -0.3858 -0.9794 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A01 compound treatment 0.0 -0.0112 -0.03 -0.25 -0.261 -0.61 -0.31 -0.30630340333092 -0.600935563073852 -0.7154 -0.833 3081276 TimTec1_000705 CN(C)C(=O)c1cc(Cl)ccc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A02 compound treatment 0.25 0.239 0.54 0.5 0.489 1.15 0.701 0.70469659666908 1.3825417592832 1.7737 0.9445 1727664 TimTec1_000706 Cc1cccc(NC(=O)c2cnn(c2NC(=O)c3ccco3)c4ccccc4)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A03 compound treatment 0.5 0.489 1.1 0.273 0.262 0.62 0.675 0.67869659666908 1.33153245128984 1.7613 0.9597 1225534 TimTec1_000707 O=C(CC(c1ccccc1)c2ccccc2)N3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A04 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.074 -0.0703034033309196 -0.137927998211078 -0.1085 -0.7623 3211034 TimTec1_000708 COC(=O)CSc1nc(ccc1C#N)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A05 compound treatment 0.091 0.0798 0.18 -0.071 -0.0816 -0.19 0.544 0.54769659666908 1.07452401486178 0.6135 0.5545 1669652 TimTec1_000709 O=C(CSc1nc2ccccc2o1)OCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A06 compound treatment 0.417 0.406 0.91 0.2 0.189 0.45 0.233 0.23669659666908 0.464374215402784 1.0535 0.9419 1013954 TimTec1_000710 COC(=O)c1cccc(c1)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A07 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.611 0.61469659666908 1.20597107776774 0.7858 0.6443 1089954 TimTec1_000711 OC(=O)c1ccc(Oc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A08 compound treatment 0.692 0.681 1.53 0.2 0.189 0.45 0.286 0.28969659666908 0.56835472785078 1.4714 0.8676 1005718 TimTec1_000712 OC(=O)CCC(=O)OCc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A09 compound treatment -0.476 -0.487 -1.1 0.2 0.189 0.45 0.317 0.32069659666908 0.629173518150551 -0.0135 -0.01 1474924 TimTec1_000713 CN(C)Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A10 compound treatment 0.4 0.389 0.88 -0.556 -0.567 -1.33 -0.433 -0.42930340333092 -0.842248827811654 -0.7498 -0.4157 3211035 TimTec1_000714 Oc1cccc(/N=C/c2cc(Br)ccc2O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A11 compound treatment -0.273 -0.284 -0.64 0.0 -0.0106 -0.02 -0.143 -0.13930340333092 -0.273298854039601 -0.542 -0.7778 3081282 TimTec1_000715 Cc1ccc(O)c(c1)C2=Nc3ccccc3N=C(C2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A12 compound treatment -1.538 -1.55 -3.49 -1.5 -1.51 -3.55 -1.876 -1.87230340333092 -3.67326542144294 -6.1885 -0.9998 1433969 TimTec1_000716 Cc1cccc(c1)C(=O)NN(c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A13 compound treatment 0.077 0.0658 0.15 0.182 0.171 0.4 0.022 0.0256965966690804 0.0504140620720838 0.3476 0.8034 1483255 TimTec1_000717 CC(=O)Nc1cccc2ncccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A14 compound treatment 0.6 0.589 1.33 0.308 0.297 0.7 0.626 0.62969659666908 1.23539952468698 1.8835 0.9691 1158197 TimTec1_000718 COc1ccc(cc1)C(=O)Nc2ccc(C)c(C)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A15 compound treatment 0.111 0.0998 0.23 -0.067 -0.0776 -0.18 -0.655 -0.65130340333092 -1.27778984221647 -0.7132 -0.5443 3211036 TimTec1_000719 C/C(=N\n1cnnc1)/CC(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A16 compound treatment 0.538 0.527 1.19 0.364 0.353 0.83 0.702 0.70569659666908 1.38450365574448 1.965 0.9802 1075886 TimTec1_000720 FC(F)(F)c1cccc(NS(=O)(=O)c2ccccc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A17 compound treatment -0.6 -0.611 -1.38 -0.462 -0.473 -1.11 -1.531 -1.52730340333092 -2.99641114230032 -3.1672 -0.91 1922764 TimTec1_000721 OC(=O)c1cc(/N=C/c2ccccc2O)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A18 compound treatment -0.5 -0.511 -1.15 0.2 0.189 0.45 0.176 0.17969659666908 0.352546117109656 -0.2044 -0.1591 1340286 TimTec1_000722 COc1ccc(cc1)S(=O)(=O)Nc2cc(C)cc(C)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A19 compound treatment 0.077 0.0658 0.15 0.091 0.0804 0.19 0.126 0.12969659666908 0.254451294045509 0.3418 0.9764 1715796 TimTec1_000723 CCOC(=O)c1c(CSc2nc(C)ccc2C#N)oc3ccc(OC(=O)C)cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A20 compound treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 -0.03 -0.0263034033309196 -0.0516045539146291 0.0415 0.2609 3211037 TimTec1_000724 COC(=O)C1=C(N)C(=c2s/c(=C/c3ccccc3)/c(=O)n2C1c4ccccc4)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A21 compound treatment -0.231 -0.242 -0.55 0.091 0.0804 0.19 -0.052 -0.0483034033309196 -0.0947662760628537 -0.2606 -0.4452 3081301 TimTec1_000725 NC1=C(C#N)[C@@H]([C@H](S1)C(=O)c2ccccc2)c3ccc(Br)c(F)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A22 compound treatment -0.067 -0.0782 -0.18 0.167 0.156 0.37 -0.016 -0.0123034033309196 -0.0241380034566679 0.0968 0.2368 1561863 TimTec1_000726 O=C(Nc1nc(nc2CCCC(=O)c12)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A23 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.074 -0.0703034033309196 -0.137927998211078 -0.1085 -0.7623 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 A24 mock treatment -0.143 -0.154 -0.35 0.0 -0.0106 -0.02 0.083 0.0866965966690804 0.170089746210343 -0.1168 -0.3013 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B01 compound treatment -0.187 -0.198 -0.45 0.0 -0.0106 -0.02 0.32 0.32369659666908 0.6350592075344 0.0944 0.1215 3081303 TimTec1_000727 Cc1cccc[n+]1C2[C@H](C(=C(S)N[C@]2(C)O)C#N)c3cccnc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B02 compound treatment -0.25 -0.261 -0.59 0.545 0.534 1.26 0.471 0.47469659666908 0.931305573188123 0.9237 0.5525 3211038 TimTec1_000728 CC1C(CC(C(=O)O)C1(C)C)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B03 compound treatment -0.846 -0.857 -1.93 -1.091 -1.1 -2.59 -1.786 -1.78230340333092 -3.49669473992747 -4.6305 -0.9724 3211039 TimTec1_000729 CC1=COC=C(/C=N/Cc2ccccc2)N1c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B04 compound treatment -0.273 -0.284 -0.64 -0.3 -0.311 -0.73 -0.234 -0.23030340333092 -0.451831432016349 -1.0525 -0.9822 3081306 TimTec1_000730 O=C(CSC#N)c1cccs1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B05 compound treatment -0.417 -0.428 -0.97 -0.4 -0.411 -0.97 -0.659 -0.65530340333092 -1.2856374280616 -1.8571 -0.9902 1225786 TimTec1_000731 COc1cccc2c1N(C3CC(C)CCC3C2(C)C)C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B06 compound treatment 0.067 0.0558 0.13 -0.054 -0.0646 -0.15 0.076 0.0796965966690804 0.156356470981362 0.0752 0.2988 1605606 TimTec1_000732 c1ccc(nc1)c2ccc3ccccc3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B07 compound treatment 0.1 0.0888 0.2 0.1 0.0894 0.21 0.14 0.14369659666908 0.281917844503471 0.3998 0.9878 1478193 TimTec1_000733 CCC(=O)Nc1ncc2C(=O)CC(C)(C)Cc2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B08 compound treatment 0.273 0.262 0.59 0.111 0.1 0.24 0.288 0.29169659666908 0.572278520773346 0.8075 0.9441 3081309 TimTec1_000734 COc1ccc(cc1)/C(=N/O)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B09 compound treatment -0.4 -0.411 -0.93 -0.167 -0.178 -0.42 -0.026 -0.0223034033309196 -0.0437569680694973 -0.8015 -0.7877 3211040 TimTec1_000735 CCOC(=O)Cc1n[nH]c(CC(=O)OCC)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B10 compound treatment -0.538 -0.549 -1.24 -0.214 -0.225 -0.53 -0.52 -0.51630340333092 -1.01293381994327 -1.6045 -0.9525 3081311 TimTec1_000736 Nc1ccc2nn(nc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B11 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.144 -0.14030340333092 -0.275260750500884 -0.1878 -0.6768 1090166 TimTec1_000737 CN(C)c1c(C)n(C)n(c2ccccc2)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B12 compound treatment 0.067 0.0558 0.13 0.0 -0.0106 -0.02 0.287 0.29069659666908 0.570316624312063 0.3876 0.663 3081313 TimTec1_000738 CCOc1ccc(cc1)C(=O)N2CCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B13 compound treatment 0.357 0.346 0.78 0.5 0.489 1.15 0.442 0.44569659666908 0.874410575810918 1.6196 0.9861 3211041 TimTec1_000739 COc1cccc(/C=N/n2cnnc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B14 compound treatment 0.273 0.262 0.59 0.25 0.239 0.56 -0.031 -0.0273034033309196 -0.053566450375912 0.635 0.7767 3211042 TimTec1_000740 C[N+]1(C/C=C\2/COCO2)CCCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B15 compound treatment 0.273 0.262 0.59 0.2 0.189 0.45 0.331 0.33469659666908 0.656640068608512 0.9771 0.988 1498488 TimTec1_000741 COc1ccc(CC(=O)NC2CCCCC2)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B16 compound treatment 0.25 0.239 0.54 0.333 0.322 0.76 0.151 0.15469659666908 0.303498705577583 0.9239 0.9444 3211043 TimTec1_000742 OC(=O)c1cc(/C=N/n2cnnc2)c3OCOCc3c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B17 compound treatment -0.75 -0.761 -1.72 -0.098 -0.109 -0.26 -0.263 -0.25930340333092 -0.508726429393554 -1.4318 -0.792 3211044 TimTec1_000743 Cc1nc(cs1)C2C(Oc3c(O)c(O)ccc3C2=O)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B18 compound treatment -0.588 -0.599 -1.35 0.3 0.289 0.68 0.235 0.23869659666908 0.46829800832535 -0.1163 -0.0734 3081317 TimTec1_000744 OC(CN1CC2CC(C1)c3cccc(=O)n3C2)/C=N/n4cnnc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B19 compound treatment 0.182 0.171 0.39 0.111 0.1 0.24 0.188 0.19169659666908 0.376088874645052 0.5758 0.9796 3081354 TimTec1_000745 C(/C=C\c1ccccc1)N2CCN(Cn3nnc4ccccc34)CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B20 compound treatment -0.143 -0.154 -0.35 -0.556 -0.567 -1.33 -0.677 -0.67330340333092 -1.32095156436469 -1.7328 -0.908 3081321 TimTec1_000746 CC(CN1CC2CC(C1)c3cccc(=O)n3C2)SC(=N)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B21 compound treatment -0.083 -0.0942 -0.21 -0.111 -0.122 -0.29 0.154 0.15769659666908 0.309384394961432 -0.1091 -0.2312 1281576 TimTec1_000747 CN(C1CCCCC1)S(=O)(=O)c2ccc(NC(=O)C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B22 compound treatment 0.6 0.589 1.33 0.1 0.0894 0.21 0.228 0.23169659666908 0.454564733096369 1.1502 0.8108 1293326 TimTec1_000748 CC1(C)CC(=O)C2=C(C1)Nc3ccc4ccccc4c3C2c5cccnc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B23 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.151 0.15469659666908 0.303498705577583 0.1463 0.4788 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 B24 mock treatment 0.154 0.143 0.32 0.25 0.239 0.56 0.5 0.50369659666908 0.988200570565329 1.0816 0.915 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C01 compound treatment -0.929 -0.94 -2.12 -0.65 -0.661 -1.55 0.146 0.14969659666908 0.293689223271168 -1.9512 -0.7379 3081323 TimTec1_000749 CC1CCN(CC1)C(=O)c2cc(Cl)ccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C02 compound treatment -0.105 -0.116 -0.26 -0.067 -0.0776 -0.18 0.16 0.16369659666908 0.321155773729129 -0.0711 -0.1571 1165155 TimTec1_000750 CCN(CC)C(=O)c1cnn(c1NC(=O)c2ccco2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C03 compound treatment -0.385 -0.396 -0.89 -0.5 -0.511 -1.2 -1.766 -1.76230340333092 -3.45745681070181 -3.2052 -0.8507 3081325 TimTec1_000751 CCN(CC)c1ccc(/C=N/O)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C04 compound treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 -0.236 -0.23230340333092 -0.455755224938915 -0.3922 -0.7879 1058529 TimTec1_000752 OC(=O)c1ccccc1N2C(=O)c3ccccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C05 compound treatment 0.029 0.0178 0.04 0.571 0.56 1.32 0.942 0.94569659666908 1.85535880645239 1.8556 0.8151 1643767 TimTec1_000753 CSc1nc2ccccc2n1CC(=O)Nc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C06 compound treatment -0.214 -0.225 -0.51 0.2 0.189 0.45 -0.061 -0.0573034033309196 -0.1124233442144 -0.1007 -0.147 1016928 TimTec1_000754 CC(C)CNC(=O)c1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C07 compound treatment -0.176 -0.187 -0.42 -0.385 -0.396 -0.93 0.094 0.0976965966690804 0.191670607284455 -0.6702 -0.6447 3211045 TimTec1_000755 Cc1ccc(C)n1c2ccc(cc2)C(=O)OCC(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C08 compound treatment 0.714 0.703 1.58 -0.059 -0.0696 -0.16 0.826 0.82969659666908 1.62777881694357 1.7599 0.7728 1586419 TimTec1_000756 CC1CC2OC(C)(C)OC2C(OC(=O)c3ccccc3)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C09 compound treatment 0.429 0.418 0.94 0.286 0.275 0.65 -0.277 -0.27330340333092 -0.536192979851515 0.6083 0.4817 1233022 TimTec1_000757 CC(C)CCOc1ccccc1C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C10 compound treatment 0.0 -0.0112 -0.03 -0.158 -0.169 -0.4 0.183 0.18669659666908 0.366279392338637 -0.032 -0.0593 3081330 TimTec1_000758 Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C11 compound treatment 0.2 0.189 0.43 0.039 0.0284 0.07 0.245 0.24869659666908 0.487916972938179 0.566 0.8696 3211046 TimTec1_000759 FC(F)(F)c1cc(no1)c2ccc3ccccc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C12 compound treatment -0.2 -0.211 -0.48 -0.143 -0.154 -0.36 0.195 0.19869659666908 0.389822149874032 -0.2583 -0.3621 3081332 TimTec1_000760 Cc1cccc(c1)C(=O)N(CC#N)CC#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C13 compound treatment 0.529 0.518 1.17 0.765 0.754 1.77 0.699 0.70269659666908 1.37861796636063 2.4945 0.9851 3211047 TimTec1_000761 O=C(NN1C(=O)c2ccccc2C1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C14 compound treatment 0.462 0.451 1.02 -0.118 -0.129 -0.3 0.333 0.33669659666908 0.660563861531078 0.7934 0.6352 1022870 TimTec1_000762 O=C(NCc1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C15 compound treatment 0.286 0.275 0.62 0.636 0.625 1.47 0.222 0.22569659666908 0.442793354328672 1.4627 0.883 3211048 TimTec1_000763 C(=N/c1cccnc1)\c2c[nH]c3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C16 compound treatment -0.091 -0.102 -0.23 0.1 0.0894 0.21 -0.038 -0.0343034033309196 -0.0672997256048926 -0.0504 -0.1579 1045873 TimTec1_000764 O=S(=O)(NCCc1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C17 compound treatment 0.083 0.0718 0.16 0.091 0.0804 0.19 -0.015 -0.0113034033309196 -0.022176106995385 0.1899 0.7596 3211049 TimTec1_000765 Cc1c(/N=C/c2cccc(C)c2)c(=O)n(c3ccccc3)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C18 compound treatment 0.042 0.0308 0.07 -0.167 -0.178 -0.42 -0.189 -0.18530340333092 -0.363546091258616 -0.411 -0.7363 1634239 TimTec1_000766 O=C(CCCC(=O)Nc1cccc2ccccc12)Nc3cccc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C19 compound treatment -0.2 -0.211 -0.48 0.0 -0.0106 -0.02 0.13 0.13369659666908 0.262298879890641 -0.1377 -0.2532 3081336 TimTec1_000767 O=C(CSc1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C20 compound treatment 0.231 0.22 0.5 0.0 -0.0106 -0.02 -0.168 -0.16430340333092 -0.322346265571675 0.0856 0.1447 1173423 TimTec1_000768 CCOC(=O)C1=C(C(=O)c2ccccc2)C3(C(=O)Nc4ccccc43)C(=C(N)O1)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C21 compound treatment 0.0 -0.0112 -0.03 0.4 0.389 0.92 0.259 0.26269659666908 0.51538352339614 0.8119 0.7722 1130405 TimTec1_000769 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C32CCN(Cc4ccccc4)CC3)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C22 compound treatment -0.125 -0.136 -0.31 -0.667 -0.678 -1.59 -0.084 -0.0803034033309196 -0.157546962823908 -1.1885 -0.7287 3211050 TimTec1_000770 Cc1cc(c2c(n1)sc3c(=O)[nH]c(C)nc32)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C23 mock treatment -0.182 -0.193 -0.44 -0.2 -0.211 -0.5 -0.374 -0.37030340333092 -0.72649693659596 -0.9568 -0.9752 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 C24 mock treatment -0.071 -0.0822 -0.19 -0.071 -0.0816 -0.19 0.083 0.0866965966690804 0.170089746210343 -0.1195 -0.3779 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D01 compound treatment -0.2 -0.211 -0.48 0.067 0.0564 0.13 0.097 0.10069659666908 0.197556296668304 -0.0841 -0.1581 1332544 TimTec1_000771 CCCN1CCC2(CC1)C(C#N)C(=O)NC(=C2C#N)S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D02 compound treatment 0.4 0.389 0.88 -1.8 -1.81 -4.26 -0.955 -0.95130340333092 -1.86635878060135 -3.0307 -0.6404 1267101 TimTec1_000772 CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D03 compound treatment -2.437 -2.45 -5.52 -2.062 -2.07 -4.88 -1.164 -1.16030340333092 -2.27639514100948 -7.3153 -0.9491 3211051 TimTec1_000773 C(/N=C/C1=CSC=CN1c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D04 compound treatment -0.867 -0.878 -1.98 -1.824 -1.83 -4.32 -0.551 -0.54730340333092 -1.07375261024304 -4.2545 -0.874 1527522 TimTec1_000774 S=c1n(CN2CCCCC2)nc(c3ccccc3)n1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D05 compound treatment -0.737 -0.748 -1.69 0.294 0.283 0.67 0.626 0.62969659666908 1.23539952468698 0.1245 0.0568 1323715 TimTec1_000775 CC1C=C(C)C2C(C)C1COC2c3ccc(OC(=O)NC4CCCCC4)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D06 compound treatment 0.625 0.614 1.38 0.214 0.203 0.48 0.692 0.69569659666908 1.36488469113165 1.8631 0.9308 1445377 TimTec1_000776 CC12CCC(C(=O)CO)C2(C)CCC3(C)C4(C)CCC(=O)C=C4CCC13C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D07 compound treatment -0.643 -0.654 -1.47 -1.286 -1.3 -3.05 -1.455 -1.45130340333092 -2.84730701124282 -4.2562 -0.9618 3209076 TimTec1_000777 FC(F)(F)c1cc(nc2cc(nn12)C(=O)N(Cc3ccccc3)Cc4ccccc4)c5ccco5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D08 compound treatment -0.714 -0.725 -1.63 -0.714 -0.725 -1.7 -1.211 -1.20730340333092 -2.36860427468978 -3.2954 -0.9852 1519326 TimTec1_000778 CCOC(=O)C1=C(CC2=C1CCCC2)NC(=S)Nc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D09 compound treatment 0.133 0.122 0.27 0.154 0.143 0.34 0.473 0.47669659666908 0.935229366110689 0.8933 0.866 1679838 TimTec1_000779 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D10 compound treatment -1.143 -1.15 -2.6 -0.526 -0.537 -1.26 -1.462 -1.45830340333092 -2.8610402864718 -3.8826 -0.9545 1574797 TimTec1_000780 CCCC(=O)Nc1ccc(N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D11 compound treatment -0.231 -0.242 -0.55 -0.308 -0.319 -0.75 -0.405 -0.40130340333092 -0.787315726895731 -1.2024 -0.9885 3209077 TimTec1_000781 CCOC(=O)c1c(NC(=O)OC)sc2CCCCc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D12 compound treatment -0.4 -0.411 -0.93 0.8 0.789 1.86 0.422 0.42569659666908 0.835172646585259 1.0193 0.4556 1560316 TimTec1_000782 CCOC(=O)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D13 compound treatment 0.538 0.527 1.19 0.182 0.171 0.4 0.132 0.13569659666908 0.266222672813207 1.0721 0.8363 3081341 TimTec1_000783 Nc1nc(nc(n1)C(F)(F)F)N(Cc2ccccc2)Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D14 compound treatment -0.733 -0.744 -1.68 0.067 0.0564 0.13 -0.746 -0.74230340333092 -1.45632242019321 -1.7326 -0.7786 3209078 TimTec1_000784 Cc1ccoc1CC[N+](C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D15 compound treatment 0.0 -0.0112 -0.03 0.357 0.346 0.81 0.186 0.18969659666908 0.372165081722486 0.6708 0.7485 1672714 TimTec1_000785 COc1ccccc1CC(=O)N(CC=C)CC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D16 compound treatment 0.308 0.297 0.67 0.455 0.444 1.05 0.465 0.46869659666908 0.919534194420426 1.5208 0.9845 3209079 TimTec1_000786 C1COc2cccc(/C=N\n3cnnc3)c2OC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D17 compound treatment 0.176 0.165 0.37 0.25 0.239 0.56 -0.283 -0.27930340333092 -0.547964358619213 0.2233 0.2569 3209080 TimTec1_000787 CCC(O)c1ccc2c(=O)c(coc2c1)c3ccccc3F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D18 compound treatment 0.533 0.522 1.18 0.048 0.0374 0.09 0.352 0.35569659666908 0.697839894295454 1.1328 0.8266 3209081 TimTec1_000788 Cc1c(/N=C/C(O)CN2CC3CC(C2)c4cccc(=O)n4C3)c(=O)n(c5ccccc5)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D19 compound treatment 0.063 0.0518 0.12 0.154 0.143 0.34 -0.112 -0.10830340333092 -0.21248006373983 0.1396 0.3359 3081342 TimTec1_000789 CC(C)Cc1ccc(/C=C/C(=O)N2CCCC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D20 compound treatment -1.556 -1.57 -3.53 -0.412 -0.423 -0.99 -1.9 -1.89630340333092 -3.72035093651373 -4.7614 -0.9112 3081343 TimTec1_000790 CC(=O)N1CCCCC1c2cccnc2.[O-][N+](=O)O[Ag] 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D21 compound treatment -0.214 -0.225 -0.51 -0.214 -0.225 -0.53 0.066 0.0696965966690804 0.136737506368533 -0.5191 -0.6965 1588159 TimTec1_000791 CS(=O)(=O)Nc1ccc2CCc3cccc1c32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D22 compound treatment -0.467 -0.478 -1.08 0.2 0.189 0.45 -0.501 -0.49730340333092 -0.975657787178893 -0.9283 -0.6105 1287290 TimTec1_000792 COC(=O)c1c(C)nc(C)c2c(=O)oc3ccccc3c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D23 mock treatment -0.071 -0.0822 -0.19 -0.231 -0.242 -0.57 -1.183 -1.17930340333092 -2.31367117377386 -1.7709 -0.7411 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 D24 mock treatment -2.0 -2.01 -4.53 -1.882 -1.89 -4.45 -2.055 -2.05130340333092 -4.02444488801258 -7.5113 -0.9987 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E01 compound treatment -0.143 -0.154 -0.35 0.091 0.0804 0.19 -0.799 -0.79530340333092 -1.56030293264121 -0.9923 -0.6164 1535367 TimTec1_000793 CCC(C)c1ccc(NC(=O)c2ccc(cc2)N(CC)CC)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E02 compound treatment 0.8 0.789 1.78 1.154 1.14 2.51 0.941 0.94469659666908 1.85339690999111 3.543 0.9875 1215550 TimTec1_000794 CC(C)(C)C(=O)Nc1ccccc1C(=O)N2CCN(Cc3ccccc3)CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E03 compound treatment 0.056 0.0448 0.1 0.067 0.0564 0.13 0.15 0.15369659666908 0.3015368091163 0.3091 0.8969 1689344 TimTec1_000795 Clc1ccc(cc1)C(=O)COC(=O)c2cccc(NC(=O)Cc3ccccc3)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E04 compound treatment -0.846 -0.857 -1.93 0.091 0.0804 0.19 0.449 0.45269659666908 0.888143851039899 -0.4935 -0.2312 3209082 TimTec1_000796 O(c1ccccc1)c2ccc(/C=N/c3ccccc3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E05 compound treatment -0.385 -0.396 -0.89 -0.167 -0.178 -0.42 -0.411 -0.40730340333092 -0.799087105663429 -1.2181 -0.9599 3081345 TimTec1_000797 NC(CSCc1oc(cc1C(=O)O)c2ccccc2)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E06 compound treatment 0.214 0.203 0.46 0.4 0.389 0.92 0.411 0.41469659666908 0.813591785511147 1.2626 0.9655 1921518 TimTec1_000798 COc1ccc(NC(=O)/C=C/c2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E07 compound treatment 0.214 0.203 0.46 0.333 0.322 0.76 0.382 0.38569659666908 0.756696788133942 1.1387 0.9776 1601233 TimTec1_000799 OC(=O)C1C(C2CCC1C2)C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E08 compound treatment 0.286 0.275 0.62 0.364 0.353 0.83 0.289 0.29269659666908 0.574240417234628 1.1692 0.9865 3081347 TimTec1_000800 CCOC1(C)OC2CCC(CC)OC2O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E09 compound treatment -0.467 -0.478 -1.08 0.091 0.0804 0.19 0.645 0.64869659666908 1.27267555745136 0.2217 0.1321 3082473 TimTec1_000801 CCc1ccc(cc1)C(=O)CSc2nnc(c3cccc(OC)c3)n2CC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E10 compound treatment 0.179 0.168 0.38 0.0 -0.0106 -0.02 -0.009 -0.00530340333091962 -0.0104047282276874 0.198 0.5222 3082474 TimTec1_000802 COc1cc(/N=C/c2cc3cccc(C)c3nc2Cl)c(OC)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E11 compound treatment -1.067 -1.08 -2.43 -0.6 -0.611 -1.44 -1.0 -0.99630340333092 -1.95464412135908 -3.3609 -0.9788 3209083 TimTec1_000803 CCCC[n+]1cc(nc(n1)N2CCCCC2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E12 compound treatment 0.077 0.0658 0.15 0.091 0.0804 0.19 0.082 0.0856965966690804 0.16812784974906 0.292 0.9951 3209084 TimTec1_000804 O=C(Cc1ccccc1)NC2CCCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E13 compound treatment 0.2 0.189 0.43 0.154 0.143 0.34 -0.093 -0.0893034033309196 -0.175204030975454 0.3394 0.5947 1914322 TimTec1_000805 Clc1ccc(/N=C/c2c[nH]c3ccccc23)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E14 compound treatment -0.062 -0.0732 -0.16 0.308 0.297 0.7 -0.069 -0.0653034033309196 -0.128118515904664 0.2348 0.3215 1916639 TimTec1_000806 O=C(c1ccccc1)n2cnc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E15 compound treatment 0.125 0.114 0.26 0.286 0.275 0.65 0.35 0.35369659666908 0.693916101372888 0.9228 0.9384 1607222 TimTec1_000807 COc1ccc(cc1)C2(Cc3nc4ccccc4[nH]3)C(=O)c5ccccc5C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E16 compound treatment 0.167 0.156 0.35 0.143 0.132 0.31 -0.516 -0.51230340333092 -1.00508623409814 -0.1976 -0.1782 1418431 TimTec1_000808 O=S(=O)(NC(c1ccccc1)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E17 compound treatment -0.133 -0.144 -0.32 -0.769 -0.78 -1.83 -0.574 -0.57030340333092 -1.11887622885255 -1.8924 -0.871 3082475 TimTec1_000809 Fc1ccc(/C=N/c2ccc(I)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E18 compound treatment -0.143 -0.154 -0.35 0.6 0.589 1.39 0.409 0.41269659666908 0.809667992588581 1.0674 0.6497 1450437 TimTec1_000810 COC(=O)c1cc(NS(=O)(=O)c2ccccc2)cc(c1)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E19 compound treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 0.161 0.16469659666908 0.323117670190412 0.0449 0.1146 1573675 TimTec1_000811 O=C(C1c2ccccc2Oc3ccccc13)N4CCCc5ccccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E20 compound treatment 0.214 0.203 0.46 0.0 -0.0106 -0.02 0.358 0.36169659666908 0.709611273063151 0.6593 0.7807 1156098 TimTec1_000812 NC1=C(C(=O)OCc2ccccc2)C3(C(=O)Nc4ccc(Br)cc43)C5=C(O1)C(=O)CCC5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E21 compound treatment 0.0 -0.0112 -0.03 0.273 0.262 0.62 0.149 0.15269659666908 0.299574912655017 0.5148 0.7498 1774639 TimTec1_000813 [O-][n+]1onc2c3cc([nH]c3ccc12)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E22 compound treatment 5.5 5.49 4.03 0.125 0.114 0.27 5.548 5.55169659666908 3.52459130500779 4.518 0.8426 1601319 TimTec1_000814 CCOc1ccc(cc1)C2(C)CC(C)(C)Nc3ccccc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E23 mock treatment -0.571 -0.582 -1.31 -0.25 -0.261 -0.61 -1.072 -1.06830340333092 -2.09590066657145 -2.3216 -0.9113 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 E24 mock treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 0.05 0.0536965966690804 0.105347162988006 0.1243 0.7189 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F01 compound treatment -0.231 -0.242 -0.55 -0.308 -0.319 -0.75 -0.532 -0.52830340333092 -1.03647657747866 -1.3463 -0.9681 3209085 TimTec1_000815 Oc1n[nH]c(c1C(C(C#N)C#N)c2ccsc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F02 compound treatment 0.273 0.262 0.59 0.5 0.489 1.15 0.286 0.28969659666908 0.56835472785078 1.3336 0.9437 1492048 TimTec1_000816 C(C1NCC=N1)c2cccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F03 compound treatment 0.273 0.262 0.59 0.2 0.189 0.45 0.565 0.56869659666908 1.11572384054872 1.2422 0.928 3209086 TimTec1_000817 O=c/1[nH]c2ccccc2[nH]\c1=N/C(=S)Nc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F04 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 0.034 0.0376965966690804 0.073956819607479 -0.2035 -0.4975 1173360 TimTec1_000818 COc1ccc(cc1OC)C(=O)NC(CO)(CO)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F05 compound treatment -0.091 -0.102 -0.23 -0.025 -0.0356 -0.08 -0.102 -0.0983034033309196 -0.192861099127001 -0.2926 -0.9384 1399424 TimTec1_000819 C1C2C(Oc3ccccc3C2Oc4ccccc14)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F06 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.3 -0.29630340333092 -0.581316598461023 -0.3645 -0.6259 1110045 TimTec1_000820 CN(C1CCCCC1)S(=O)(=O)c2ccc(N)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F07 compound treatment -0.1 -0.111 -0.25 0.0 -0.0106 -0.02 -1.657 -1.65330340333092 -3.24361009642197 -2.0317 -0.6245 3209087 TimTec1_000821 CC(C)C1=C2CCCCC2NC(=O)N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F08 compound treatment 0.417 0.406 0.91 0.222 0.211 0.5 0.222 0.22569659666908 0.442793354328672 1.0709 0.9465 1005088 TimTec1_000822 COC(=O)c1cc(C(=O)OC)c(cc1C(=O)OC)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F09 compound treatment 0.545 0.534 1.2 0.0 -0.0106 -0.02 0.094 0.0976965966690804 0.191670607284455 0.791 0.6491 1428753 TimTec1_000823 CC(=O)Nc1ccc(cc1)S(=O)(=O)n2cnc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F10 compound treatment -0.182 -0.193 -0.44 -0.3 -0.311 -0.73 -0.443 -0.43930340333092 -0.861867792424483 -1.1708 -0.9669 1121309 TimTec1_000824 CCCC(=O)Nc1cccc(N)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F11 compound treatment -0.091 -0.102 -0.23 0.1 0.0894 0.21 -0.485 -0.48130340333092 -0.944267443798366 -0.5567 -0.5598 1703558 TimTec1_000825 NC1=C(C#N)C2=CCCCC2C3(C(=O)N(Cc4ccccc4)c5ccccc53)C1(C#N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F12 compound treatment 0.0 -0.0112 -0.03 0.167 0.156 0.37 0.079 0.0826965966690804 0.162242160365211 0.2916 0.7236 1304433 TimTec1_000826 CN(C)CC#CC1(O)CCCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F13 compound treatment -1.0 -1.01 -2.28 -1.0 -1.01 -2.38 -1.781 -1.77730340333092 -3.48688525762106 -4.7016 -0.9803 3209088 TimTec1_000827 CN(C)c1ccc(/C=C/2\CSC(=S)NC2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F14 compound treatment 0.083 0.0718 0.16 -0.5 -0.511 -1.2 -0.792 -0.78830340333092 -1.54656965741223 -1.4929 -0.7598 3082476 TimTec1_000828 CC/1(OCO\C1=C/C[N+](C)(C)C)C=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F15 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.329 -0.32530340333092 -0.638211595838228 -0.279 -0.4204 3209089 TimTec1_000829 COc1ccccc1CC(=O)N2CCCC(C)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F16 compound treatment -0.231 -0.242 -0.55 -0.455 -0.466 -1.1 -0.365 -0.36130340333092 -0.708839868444414 -1.3568 -0.9594 3082477 TimTec1_000830 C(=N/n1cnnc1)\c2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F17 compound treatment -0.545 -0.556 -1.25 -0.5 -0.511 -1.2 -0.307 -0.30330340333092 -0.595049873690003 -1.7608 -0.9594 1177709 TimTec1_000831 CCc1cc(c2n[nH]cc2c3nc(C)cs3)c(O)cc1OC(C)C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F18 compound treatment -0.444 -0.455 -1.03 -0.909 -0.92 -2.16 -1.517 -1.51330340333092 -2.96894459184236 -3.5555 -0.9322 3082478 TimTec1_000832 Cc1c(/N=C\C2CCCN3CCCCC23)c(=O)n(c4ccccc4)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F19 compound treatment -0.1 -0.111 -0.25 -0.111 -0.122 -0.29 -0.12 -0.11630340333092 -0.228175235430094 -0.4415 -0.9957 3209090 TimTec1_000833 COc1cc(Br)cc(CNc2cc(C)on2)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F20 compound treatment -0.154 -0.165 -0.37 -0.1 -0.111 -0.26 -0.303 -0.29930340333092 -0.587202287844872 -0.7042 -0.9486 3209091 TimTec1_000834 O=C(/C=C/c1ccccc1)N2CCCCC2c3cccnc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F21 compound treatment 0.0 -0.0112 -0.03 -0.5 -0.511 -1.2 -0.795 -0.79130340333092 -1.55245534679608 -1.6043 -0.8173 3082479 TimTec1_000835 COc1ccc(NC(=S)SC)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F22 compound treatment -0.111 -0.122 -0.28 0.091 0.0804 0.19 0.018 0.0216965966690804 0.042566476226952 -0.0252 -0.0748 1375719 TimTec1_000836 CCCC1=C(C(NC(=O)N1)c2cc(Br)c(O)c(OC)c2)C(=O)OCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F23 mock treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 0.216 0.21969659666908 0.431021975560974 -0.0517 -0.0787 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 F24 mock treatment 0.0 -0.0112 -0.03 0.231 0.22 0.52 0.062 0.0656965966690804 0.128889920523401 0.3592 0.6716 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G01 compound treatment -0.4 -0.411 -0.93 -0.692 -0.703 -1.65 -0.503 -0.49930340333092 -0.979581580101459 -2.0549 -0.9633 1641121 TimTec1_000837 CCC(C)NC(=O)c1ccc(cc1)N(CC)CC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G02 compound treatment -0.467 -0.478 -1.08 0.364 0.353 0.83 0.285 0.28869659666908 0.566392831389497 0.1847 0.1253 1504788 TimTec1_000838 Clc1cccc(c1)c2nc3n(ncc3c(=O)o2)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G03 compound treatment 0.0 -0.0112 -0.03 0.636 0.625 1.47 -0.051 -0.0473034033309196 -0.0928043796015708 0.7813 0.5299 1392995 TimTec1_000839 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G04 compound treatment -0.273 -0.284 -0.64 -0.2 -0.211 -0.5 -0.155 -0.15130340333092 -0.296841611574997 -0.8272 -0.9591 1261047 TimTec1_000840 O=C1NC(C(N1)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G05 compound treatment 0.333 0.322 0.73 0.6 0.589 1.39 0.564 0.56769659666908 1.11376194408744 1.8624 0.9696 3082481 TimTec1_000841 Sc1nccn1CCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G06 compound treatment 0.031 0.0198 0.04 0.059 0.0484 0.11 0.178 0.18169659666908 0.356469910032222 0.2974 0.789 1044409 TimTec1_000842 O=C(Nc1ccccc1)C(c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G07 compound treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 -0.314 -0.31030340333092 -0.608783148918984 -0.6346 -0.9054 1679314 TimTec1_000843 NC(=O)C1C(C2CCC1C2)C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G08 compound treatment -0.231 -0.242 -0.55 -0.5 -0.511 -1.2 -0.796 -0.79230340333092 -1.55441724325736 -1.9061 -0.9349 3082485 TimTec1_000844 Clc1ccc(/N=C/c2ccc(Br)o2)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G09 compound treatment -0.4 -0.411 -0.93 0.1 0.0894 0.21 0.035 0.0386965966690804 0.075918716068762 -0.3698 -0.3879 1181154 TimTec1_000845 O=c1n(c(SCc2ccc3OCOc3c2)nc4ccccc14)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G10 compound treatment 0.077 0.0658 0.15 -0.81 -0.821 -1.93 -0.226 -0.22230340333092 -0.436136260326085 -1.2807 -0.6453 3082487 TimTec1_000846 Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G11 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.44 0.44369659666908 0.870486782888352 0.4737 0.5437 1384410 TimTec1_000847 CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(nc(nn12)N3CCOCC3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G12 compound treatment 0.143 0.132 0.3 0.077 0.0664 0.16 0.275 0.27869659666908 0.546773866776668 0.5774 0.9 1271027 TimTec1_000848 COc1ccc(CC(=O)NCC(C)C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G13 compound treatment 0.25 0.239 0.54 -0.538 -0.549 -1.29 0.096 0.0996965966690804 0.195594400207021 -0.3214 -0.2276 3209212 TimTec1_000849 Cc1ccc(/N=C/c2c[nH]c3ccccc23)nc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G14 compound treatment 0.6 0.589 1.33 1.0 0.989 2.33 0.454 0.45769659666908 0.897953333346314 2.6286 0.9302 1290233 TimTec1_000850 Brc1ccc(cc1)S(=O)(=O)N2CCCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G15 compound treatment 0.429 0.418 0.94 0.1 0.0894 0.21 0.356 0.35969659666908 0.705687480140585 1.0726 0.8972 3209213 TimTec1_000851 CCCNc1nc(Cl)nc(NCCC)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G16 compound treatment 0.077 0.0658 0.15 0.4 0.389 0.92 0.327 0.33069659666908 0.64879248276338 0.9892 0.8736 1275135 TimTec1_000852 O=S(=O)(N(c1ccccc1)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G17 compound treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 0.029 0.0326965966690804 0.0641473373010643 -0.2461 -0.6966 3209214 TimTec1_000853 NS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G18 compound treatment -0.132 -0.143 -0.32 0.095 0.0844 0.2 -0.193 -0.18930340333092 -0.371393677103748 -0.2861 -0.5392 3082492 TimTec1_000854 COc1ccc(OC)c(NS(=O)(=O)c2ccccc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G19 compound treatment -0.455 -0.466 -1.05 -0.6 -0.611 -1.44 -0.701 -0.69730340333092 -1.36803707943548 -2.2258 -0.9916 3209215 TimTec1_000855 Cc1cc(nn1CC(=O)Nc2sc(C)c(C)c2C(=O)N)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G20 compound treatment -0.786 -0.797 -1.8 -0.778 -0.789 -1.86 -0.668 -0.66430340333092 -1.30329449621314 -2.8609 -0.989 1545537 TimTec1_000856 Cc1cc(C)c2oc(nc2c1)c3ccc(NC(=O)COc4ccc(Br)cc4)cc3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G21 compound treatment 0.308 0.297 0.67 0.2 0.189 0.45 0.403 0.40669659666908 0.797896613820884 1.1042 0.9749 1150900 TimTec1_000857 On1c(nc-2c1CCc3nonc32)c4ccccc4Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G22 compound treatment -0.286 -0.297 -0.67 0.476 0.465 1.09 0.032 0.0356965966690804 0.0700330266849132 0.2858 0.2224 3082530 TimTec1_000858 Cc1cc(C)c(C#N)c(SCc2cc(O)[nH]n2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G23 mock treatment -0.444 -0.455 -1.03 0.091 0.0804 0.19 -0.087 -0.0833034033309196 -0.163432652207757 -0.5775 -0.5469 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 G24 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.013 0.0166965966690804 0.0327569939205373 -0.01 -0.2073 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H01 compound treatment -0.462 -0.473 -1.07 -0.095 -0.106 -0.25 -0.478 -0.47430340333092 -0.930534168569386 -1.2964 -0.9021 1198410 TimTec1_000859 Cc1[nH]nc(O)c1C2(C(C#N)C#N)C3CC4CC(C3)CC2C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H02 compound treatment 0.667 0.656 1.48 0.643 0.632 1.49 -0.692 -0.68830340333092 -1.35038001128393 0.9328 0.3739 3209216 TimTec1_000860 Cc1ccc(OCc2nnc(S)n2c3ccccc3)cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H03 compound treatment -0.143 -0.154 -0.35 0.125 0.114 0.27 0.121 0.12469659666908 0.244641811739095 0.096 0.1909 1739416 TimTec1_000861 CCN(CC)c1[nH]nnc1c2cccc(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H04 compound treatment 0.0 -0.0112 -0.03 -0.077 -0.0876 -0.21 0.113 0.11669659666908 0.228946640048831 -0.0013 -0.0042 3082533 TimTec1_000862 CCOC(=O)c1ccc(SC)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H05 compound treatment -0.118 -0.129 -0.29 0.167 0.156 0.37 0.377 0.38069659666908 0.746887305827527 0.4756 0.5392 1302286 TimTec1_000863 O=C(C1CC2CCC1C2)N3CCN(CC3)c4ccc5OCOc5c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H06 compound treatment -1.389 -1.4 -3.16 0.071 0.0604 0.14 0.276 0.27969659666908 0.54873576323795 -1.4233 -0.4439 1696584 TimTec1_000864 COc1ccc(cc1)C2OC(=O)c3ccccc3S2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H07 compound treatment 0.143 0.132 0.3 0.333 0.322 0.76 0.364 0.36769659666908 0.721382651830849 1.026 0.9429 1246999 TimTec1_000865 CC1C=C(C)C2C(C)C1(COC(=O)NC3CCCCC3)COC42CCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H08 compound treatment 0.125 0.114 0.26 0.0 -0.0106 -0.02 0.183 0.18669659666908 0.366279392338637 0.3452 0.7708 3209217 TimTec1_000866 Sc1nnc(COc2ccccc2)n1CC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H09 compound treatment -0.143 -0.154 -0.35 -0.071 -0.0816 -0.19 0.376 0.37969659666908 0.744925409366244 0.1186 0.1406 1579810 TimTec1_000867 Clc1ccc(cc1)C(=O)N2CCCc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H10 compound treatment 0.294 0.283 0.64 0.579 0.568 1.34 0.275 0.27869659666908 0.546773866776668 1.4558 0.9219 1114790 TimTec1_000868 Cc1ccc(OCC(=O)O)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H11 compound treatment 0.0 -0.0112 -0.03 0.077 0.0664 0.16 0.186 0.18969659666908 0.372165081722486 0.2905 0.7184 1201078 TimTec1_000869 COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H12 compound treatment -0.059 -0.0702 -0.16 0.063 0.0524 0.12 -0.018 -0.0143034033309196 -0.0280617963792338 -0.0363 -0.1794 1549339 TimTec1_000870 CC(O)(C#CCN1CCOCC1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H13 compound treatment 0.0 -0.0112 -0.03 -0.062 -0.0726 -0.17 0.28 0.28369659666908 0.556583349083082 0.2082 0.3573 3209218 TimTec1_000871 Clc1ccccc1/C=C/2\SC3NC(=NN3C2=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H14 compound treatment 0.067 0.0558 0.13 -0.25 -0.261 -0.61 0.037 0.0406965966690804 0.0798425089913278 -0.2352 -0.3728 3082538 TimTec1_000872 CC/1(C)OC(=O)N(\C1=C/C[N+](C)(C)C)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H15 compound treatment 0.8 0.789 1.78 0.765 0.754 1.77 -1.917 -1.91330340333092 -3.75370317635554 -0.116 -0.0257 1740713 TimTec1_000873 COc1ccccc1CC(=O)Nc2cccc(NC(=O)C)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H16 compound treatment -2.133 -2.14 -4.83 -2.267 -2.28 -5.36 -2.168 -2.16430340333092 -4.24613918813755 -8.3353 -0.9956 1298167 TimTec1_000874 CC(=C1C(=O)NC(=O)NC1=O)c2ccc(N)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H17 compound treatment -0.105 -0.116 -0.26 0.308 0.297 0.7 -0.024 -0.0203034033309196 -0.0398331751469314 0.2298 0.3071 3209219 TimTec1_000875 Fc1ccc(cc1)S(=O)(=O)N(C2CCS(=O)(=O)C2)S(=O)(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H18 compound treatment -0.474 -0.485 -1.09 -0.071 -0.0816 -0.19 -0.561 -0.55730340333092 -1.09337157485587 -1.3735 -0.8814 1208196 TimTec1_000876 O=C(N1CC2CC(C1)c3cccc(=O)n3C2)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H19 compound treatment -0.154 -0.165 -0.37 0.077 0.0664 0.16 0.02 0.0236965966690804 0.0464902691495179 -0.0979 -0.2409 3082542 TimTec1_000877 CC(=O)NCCOc1c(C)cccc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H20 compound treatment -0.357 -0.368 -0.83 -0.154 -0.165 -0.39 -0.755 -0.75130340333092 -1.47397948834476 -1.5537 -0.8953 3082544 TimTec1_000878 COc1ccc(OCCSc2nc3ccccc3n2C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H21 compound treatment 0.5 0.489 1.1 0.571 0.56 1.32 0.77 0.77369659666908 1.51791261511172 2.2737 0.9917 1488809 TimTec1_000879 CC1CCCCN1S(=O)(=O)c2ccc(NC(=O)C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H22 compound treatment -1.222 -1.23 -2.78 -0.941 -0.952 -2.24 -1.331 -1.32730340333092 -2.60403185004373 -4.4007 -0.9961 1442845 TimTec1_000880 C(Sc1nc(c(o1)c2ccccc2)c3ccccc3)C4COc5ccccc5O4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H23 mock treatment 0.294 0.283 0.64 0.214 0.203 0.48 0.042 0.0456965966690804 0.0896519912977426 0.6961 0.8678 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 H24 mock treatment 0.0 -0.0112 -0.03 -0.133 -0.144 -0.34 -0.332 -0.32830340333092 -0.644097285222077 -0.5814 -0.799 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I01 compound treatment 0.143 0.132 0.3 0.563 0.552 1.3 -0.135 -0.13130340333092 -0.257603682349338 0.7731 0.5694 1191196 TimTec1_000881 Cc1ccc(NC(=O)CC(c2ccccc2)c3ccccc3)cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I02 compound treatment -0.154 -0.165 -0.37 -0.333 -0.344 -0.81 -0.478 -0.47430340333092 -0.930534168569386 -1.2189 -0.9466 3082580 TimTec1_000882 O=c1oc(nc2sc3CCCCCc3c12)c4cccnc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I03 compound treatment -0.583 -0.594 -1.34 0.0 -0.0106 -0.02 -0.052 -0.0483034033309196 -0.0947662760628537 -0.8423 -0.6273 1319708 TimTec1_000883 Cc1cc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCOCC3)no1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I04 compound treatment -1.0 -1.01 -2.28 -0.333 -0.344 -0.81 -1.25 -1.24630340333092 -2.44511823667982 -3.1943 -0.9288 1427613 TimTec1_000884 Nc1ccc(cc1)C(C2NC(=O)c3ccccc23)c4ccc(N)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I05 compound treatment 0.154 0.143 0.32 -0.214 -0.225 -0.53 -0.416 -0.41230340333092 -0.808896587969844 -0.5862 -0.5756 1467312 TimTec1_000885 Cc1ccccc1NC(=O)CCC(=O)OC2CCC(CC2)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I06 compound treatment -0.062 -0.0732 -0.16 0.2 0.189 0.45 0.415 0.41869659666908 0.821439371356279 0.6363 0.6705 1018245 TimTec1_000886 CCN(CC)C(=O)C(c1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I07 compound treatment -0.3 -0.311 -0.7 -0.2 -0.211 -0.5 -0.383 -0.37930340333092 -0.744154004747507 -1.1206 -0.9862 1540337 TimTec1_000887 O=C(C1C(C#N)C2CCC1C2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I08 compound treatment 0.143 0.132 0.3 0.0 -0.0106 -0.02 -0.165 -0.16130340333092 -0.316460576187826 -0.0255 -0.0587 3082583 TimTec1_000888 OC(=O)c1ccccc1/N=C/c2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I09 compound treatment -0.727 -0.738 -1.66 0.563 0.552 1.3 0.368 0.37169659666908 0.729230237675981 0.2107 0.0943 3209220 TimTec1_000889 Cn1c(SCc2ccc3OCOc3c2)nnc1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I10 compound treatment 0.739 0.728 1.64 0.706 0.695 1.64 1.528 1.53169659666908 2.40180861709305 3.2784 0.9824 3082586 TimTec1_000890 COC(=O)Nc1ccc(/N=C/c2cccs2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I11 compound treatment -0.143 -0.154 -0.35 0.0 -0.0106 -0.02 0.203 0.20669659666908 0.405517321564296 0.0191 0.0358 3209221 TimTec1_000891 COc1nncc(n1)c2cnnc(SC)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I12 compound treatment 0.143 0.132 0.3 0.167 0.156 0.37 0.367 0.37069659666908 0.727268341214698 0.8039 0.9266 1639601 TimTec1_000892 COc1ccc(CC(=O)NN2CCN(CC2)c3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I13 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 -0.06 -0.0563034033309196 -0.110461447753117 0.179 0.3892 3209222 TimTec1_000893 C1CCC(=Nn2cnnc2)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I14 compound treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 -0.664 -0.66030340333092 -1.29544691036801 -0.6532 -0.4989 1554764 TimTec1_000894 CN1CCN(CC1)S(=O)(=O)c2ccc(Br)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I15 compound treatment -0.75 -0.761 -1.72 -0.2 -0.211 -0.5 -0.814 -0.81030340333092 -1.58973137956045 -2.1944 -0.9178 3209223 TimTec1_000895 CCOc1ccc2nc(/N=C/c3ccccc3O)sc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I16 compound treatment -0.308 -0.319 -0.72 0.125 0.114 0.27 -0.558 -0.55430340333092 -1.08748588547202 -0.8878 -0.6668 1340130 TimTec1_000896 CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I17 compound treatment -0.231 -0.242 -0.55 0.0 -0.0106 -0.02 -0.484 -0.48030340333092 -0.942305547337083 -0.8736 -0.802 1912630 TimTec1_000897 CCOC(=O)c1ccc(/N=C/c2ccccc2O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I18 compound treatment 0.107 0.0958 0.22 0.25 0.239 0.56 0.293 0.29669659666908 0.58208800307976 0.786 0.9376 1423694 TimTec1_000898 COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccccc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I19 compound treatment -0.214 -0.225 -0.51 -0.5 -0.511 -1.2 -0.462 -0.45830340333092 -0.899143825188859 -1.5056 -0.9506 3082591 TimTec1_000899 Nc1c(C#N)sc2nc(ccc12)c3ccncc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I20 compound treatment -0.071 -0.0822 -0.19 0.091 0.0804 0.19 0.053 0.0566965966690804 0.111232852371855 0.0665 0.2316 3209224 TimTec1_000900 CSc1ccc(/N=C/N2C(=O)c3ccccc3C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I21 compound treatment 0.235 0.224 0.5 0.308 0.297 0.7 0.279 0.28269659666908 0.554621452621799 1.0154 0.9902 3082593 TimTec1_000901 Oc1[nH]c(=S)[nH]c(=O)c1CN2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I22 compound treatment -0.357 -0.368 -0.83 0.077 0.0664 0.16 0.421 0.42469659666908 0.833210750123977 0.0921 0.0777 3209346 TimTec1_000902 O=C([C@H]1[C@H](c2cccs2)C(C#N)(C#N)[C@H]3N1C=Cc4ccccc34)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I23 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.052 0.0556965966690804 0.109270955910572 0.0342 0.2975 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 I24 mock treatment 0.0 -0.0112 -0.03 -0.071 -0.0816 -0.19 -0.172 -0.16830340333092 -0.330193851416806 -0.316 -0.8256 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J01 compound treatment 0.429 0.418 0.94 0.0 -0.0106 -0.02 0.243 0.24669659666908 0.483993180015613 0.8088 0.7636 1633418 TimTec1_000903 Oc1cc(O)c2sc3nc(ccc3c2n1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J02 compound treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 -0.49 -0.48630340333092 -0.954076926104781 -0.6925 -0.707 1297117 TimTec1_000904 Nc1ccc(cc1)c2cc3ccccc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J03 compound treatment -0.667 -0.678 -1.53 -0.5 -0.511 -1.2 -1.212 -1.20830340333092 -2.37056617115106 -2.9447 -0.9605 3082596 TimTec1_000905 Sc1n[nH]nc1c2cccc(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J04 compound treatment 0.333 0.322 0.73 0.083 0.0724 0.17 0.08 0.0836965966690804 0.164204056826494 0.612 0.802 3209347 TimTec1_000906 CCOC(=O)c1ccc(cc1)S(=O)(=O)N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J05 compound treatment -0.727 -0.738 -1.66 -0.545 -0.556 -1.31 -0.867 -0.86330340333092 -1.69371189200845 -2.6931 -0.9937 1207815 TimTec1_000907 CC1C=C(C)C2C(C)C1COC2c3ccccc3OCc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J06 compound treatment 0.222 0.211 0.48 0.143 0.132 0.31 0.188 0.19169659666908 0.376088874645052 0.6713 0.9852 1614670 TimTec1_000908 CC1CCCCN1S(=O)(=O)c2ccc(N)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J07 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.058 -0.0543034033309196 -0.106537654830551 -0.0904 -0.8054 1620705 TimTec1_000909 CC1CC2=C(CC1(CO)CO)C(C)(C)CCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J08 compound treatment -0.154 -0.165 -0.37 -0.5 -0.511 -1.2 -1.013 -1.00930340333092 -1.98014877535576 -2.0517 -0.8746 1432678 TimTec1_000910 Nc1cccc(c1)c2nc3ccccc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J09 compound treatment 0.615 0.604 1.36 0.0 -0.0106 -0.02 0.085 0.0886965966690804 0.174013539132909 0.8719 0.6353 1679574 TimTec1_000911 Brc1ccc(cc1)C(=O)N2CCC(Cc3ccccc3)CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J10 compound treatment -0.111 -0.122 -0.28 -0.091 -0.102 -0.24 -0.232 -0.22830340333092 -0.447907639093783 -0.5556 -0.9619 1513995 TimTec1_000912 CCCc1ccc(O)c(N)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J11 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 0.093 0.0966965966690804 0.189708710823172 0.3349 0.9979 1491173 TimTec1_000913 CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J12 compound treatment -0.143 -0.154 -0.35 0.385 0.374 0.88 0.52 0.52369659666908 1.02743849979099 0.9011 0.6449 3082639 TimTec1_000914 OC1(CCCCC1)/C=C/CN2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J13 compound treatment -0.214 -0.225 -0.51 -0.5 -0.511 -1.2 -0.634 -0.63030340333092 -1.23659001652952 -1.7005 -0.9462 3179906 TimTec1_000915 CC[C@]1(CCCN2CC[C@]3([C@H]4CC1)c5cccc(OC)c5N4C(=O)C)[C@@H]23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J14 compound treatment 0.0 -0.0112 -0.03 -0.231 -0.242 -0.57 -0.579 -0.57530340333092 -1.12868571115896 -0.9943 -0.7867 3082641 TimTec1_000916 CC1=[N+](CCC#N)c2ccccc2C1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J15 compound treatment -0.714 -0.725 -1.63 -0.818 -0.829 -1.95 -2.0 -1.99630340333092 -3.91654058264202 -4.3303 -0.9272 1205123 TimTec1_000917 Cc1cccc(SCC(=O)Nc2ccc3OCCOc3c2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J16 compound treatment -0.5 -0.511 -1.15 -0.364 -0.375 -0.88 -0.373 -0.36930340333092 -0.724535040134677 -1.5923 -0.982 3082643 TimTec1_000918 SC(=S)N1CCCCC1c2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J17 compound treatment -0.545 -0.556 -1.25 -0.417 -0.428 -1.01 -0.959 -0.95530340333092 -1.87420636644648 -2.3866 -0.9666 3209348 TimTec1_000919 CCOc1ccc(cc1)C(=O)CC(N)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J18 compound treatment -0.167 -0.178 -0.4 0.029 0.0184 0.04 -0.18 -0.17630340333092 -0.34588902310707 -0.4066 -0.7645 1146682 TimTec1_000920 O=C1N(CCN2CC3CC(C2)c4cccc(=O)n4C3)C(=O)c5ccccc15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J19 compound treatment 0.091 0.0798 0.18 0.333 0.322 0.76 0.37 0.37369659666908 0.733154030598547 0.9651 0.9018 1708504 TimTec1_000921 NCCOc1ccc(Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J20 compound treatment 0.167 0.156 0.35 -0.3 -0.311 -0.73 -0.485 -0.48130340333092 -0.944267443798366 -0.7642 -0.6141 1179648 TimTec1_000922 CN(C)c1ccc(cc1)C2NC(=S)NC(=C2C(=O)OCCc3ccccc3)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J21 compound treatment -0.571 -0.582 -1.31 -0.455 -0.466 -1.1 -0.305 -0.30130340333092 -0.591126080767437 -1.7313 -0.9572 3082646 TimTec1_000923 NC(=N)SCc1csc(N)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J22 compound treatment -0.5 -0.511 -1.15 0.0 -0.0106 -0.02 -0.328 -0.32430340333092 -0.636249699376945 -1.0469 -0.7953 3082648 TimTec1_000924 C(Sc1cccc2cccnc12)c3nnc(o3)c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J23 mock treatment -0.1 -0.111 -0.25 -0.1 -0.111 -0.26 -0.052 -0.0483034033309196 -0.0947662760628537 -0.3496 -0.9361 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 J24 mock treatment 0.0 -0.0112 -0.03 0.308 0.297 0.7 0.143 0.14669659666908 0.287803533887319 0.5556 0.7339 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K01 compound treatment -0.077 -0.0882 -0.2 -0.5 -0.511 -1.2 0.018 0.0216965966690804 0.042566476226952 -0.7836 -0.6433 1262368 TimTec1_000925 CC(C)(C)NC(=O)CC(c1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K02 compound treatment -0.5 -0.511 -1.15 0.25 0.239 0.56 0.095 0.0986965966690804 0.193632503745738 -0.2283 -0.176 1207448 TimTec1_000926 CCc1nc2n(ncc2c(=O)n1CCc3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K03 compound treatment -0.143 -0.154 -0.35 -0.273 -0.284 -0.67 -0.964 -0.96030340333092 -1.88401584875289 -1.6735 -0.825 1458877 TimTec1_000927 COc1ccc(cc1S(=O)(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K04 compound treatment -0.615 -0.626 -1.41 -0.636 -0.647 -1.52 -0.779 -0.77530340333092 -1.52106500341555 -2.5713 -0.9994 3082651 TimTec1_000928 COc1ccc(cc1N)S(=O)(=O)C=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K05 compound treatment 0.2 0.189 0.43 0.083 0.0724 0.17 -0.223 -0.21930340333092 -0.430250570942236 0.0957 0.1522 3209349 TimTec1_000929 O=C1CCCC(Cn2cncn2)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K06 compound treatment -0.084 -0.0952 -0.21 -0.273 -0.284 -0.67 -0.338 -0.33430340333092 -0.655868663989774 -0.8877 -0.9249 1111413 TimTec1_000930 O=C(N(c1ccccc1)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K07 compound treatment 0.273 0.262 0.59 0.0 -0.0106 -0.02 0.27 0.27369659666908 0.536964384470253 0.6364 0.7972 3082653 TimTec1_000931 CCC1=CC(NC(=S)N1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K08 compound treatment -0.235 -0.246 -0.55 0.0 -0.0106 -0.02 -0.089 -0.0853034033309196 -0.167356445130322 -0.4314 -0.7436 3209350 TimTec1_000932 Oc1ccccc1/C=N/c2cccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K09 compound treatment -0.385 -0.396 -0.89 0.273 0.262 0.62 0.503 0.50669659666908 0.994086259949178 0.4148 0.2818 3082655 TimTec1_000933 CCc1ccc(OCCNC(=O)c2ccco2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K10 compound treatment -0.643 -0.654 -1.47 0.067 0.0564 0.13 -0.869 -0.86530340333092 -1.69763568493102 -1.7548 -0.7791 1604140 TimTec1_000934 Clc1ccc(cc1)S(=O)(=O)N2CCc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K11 compound treatment 0.5 0.489 1.1 0.273 0.262 0.62 0.358 0.36169659666908 0.709611273063151 1.4023 0.968 1651876 TimTec1_000935 CNC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K12 compound treatment 0.6 0.589 1.33 0.533 0.522 1.23 1.174 1.17769659666908 2.13295955611604 2.7073 0.968 3082657 TimTec1_000936 Cc1onc(c1C(=O)NC2=NCCS2)c3ccccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K13 compound treatment 0.133 0.122 0.27 0.375 0.364 0.86 -0.262 -0.25830340333092 -0.506764532932271 0.3609 0.3494 3209351 TimTec1_000937 Clc1ccc(/C=N\n2cnnc2)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K14 compound treatment -0.5 -0.511 -1.15 -0.727 -0.738 -1.74 -1.19 -1.18630340333092 -2.32740444900284 -3.0107 -0.964 1479829 TimTec1_000938 Brc1ccc(cc1)S(=O)(=O)NCC2CCCO2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K15 compound treatment -0.615 -0.626 -1.41 -0.182 -0.193 -0.45 -1.532 -1.52830340333092 -2.9983730387616 -2.8076 -0.8394 3209352 TimTec1_000939 COc1ccc(/C=N/c2ccc(Br)cc2)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K16 compound treatment -0.462 -0.473 -1.07 -0.545 -0.556 -1.31 -0.661 -0.65730340333092 -1.28956122098416 -2.1149 -0.996 1308008 TimTec1_000940 CCN(c1ccccc1)S(=O)(=O)c2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K17 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.289 -0.28530340333092 -0.55973573738691 -0.3521 -0.6278 1918619 TimTec1_000941 CCOC(=O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K18 compound treatment -0.066 -0.0772 -0.17 -0.056 -0.0666 -0.16 -0.523 -0.51930340333092 -1.01881950932712 -0.7791 -0.7453 1453153 TimTec1_000942 COC(=O)c1cc(NC(=O)c2ccco2)cc(c1)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K19 compound treatment -0.455 -0.466 -1.05 -0.727 -0.738 -1.74 -1.054 -1.05030340333092 -2.06058653026836 -2.7981 -0.9677 3209353 TimTec1_000943 Nc1nc2c3cc4CCCc4nc3sc2c(c1C#N)c5ccc(Br)cc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K20 compound treatment 0.4 0.389 0.88 -0.333 -0.344 -0.81 -0.101 -0.0973034033309196 -0.190899202665718 -0.0709 -0.0587 1246610 TimTec1_000944 Cc1cccc(N2C(=O)c3ccc(cc3C2=O)C(=O)Nc4c[nH]c(=O)[nH]c4=O)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K21 compound treatment -0.308 -0.319 -0.72 -0.714 -0.725 -1.7 -0.34 -0.33630340333092 -0.65979245691234 -1.7804 -0.9064 1512817 TimTec1_000945 Cc1ccc(cc1)n2c(C)nc3sc4CCCc4c3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K22 compound treatment 0.143 0.132 0.3 0.313 0.302 0.71 0.124 0.12769659666908 0.250527501122944 0.7269 0.8967 3209354 TimTec1_000946 NC(=O)C(C(C(C#N)C#N)c1ccccc1Cl)[n+]2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K23 mock treatment 0.188 0.177 0.4 -0.25 -0.261 -0.61 0.058 0.0616965966690804 0.12104233467827 -0.0539 -0.0728 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 K24 mock treatment -0.187 -0.198 -0.45 0.125 0.114 0.27 0.086 0.0896965966690804 0.175975435594192 -9.0E-4 -0.0016 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L01 compound treatment 0.0 -0.0112 -0.03 0.333 0.322 0.76 0.14 0.14369659666908 0.281917844503471 0.5861 0.724 1381598 TimTec1_000947 NC(=O)c1c(c(C#N)c(N)[nH]c1=S)c2cccc(Br)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L02 compound treatment 0.5 0.489 1.1 0.105 0.0944 0.22 0.529 0.53269659666908 1.04509556794253 1.3678 0.8912 1609999 TimTec1_000948 COC(=O)C1CCCN1S(=O)(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L03 compound treatment -0.053 -0.0642 -0.14 -0.133 -0.144 -0.34 -0.112 -0.10830340333092 -0.21248006373983 -0.4012 -0.9452 1730347 TimTec1_000949 Cc1cccc(c1)C(=O)Nc2ccc3[nH]c(O)nc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L04 compound treatment 0.2 0.189 0.43 0.08 0.0694 0.16 0.265 0.26869659666908 0.527154902163838 0.6444 0.9246 1111506 TimTec1_000950 OC(=O)CCc1ccc(F)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L05 compound treatment -0.381 -0.392 -0.88 -0.533 -0.544 -1.28 -0.623 -0.61930340333092 -1.21500915545541 -1.9501 -0.9884 3209355 TimTec1_000951 FC(F)(F)c1cc(nc2c(Cl)c(nn12)C(=O)N3CCCc4ccccc34)c5cccs5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L06 compound treatment 0.0 -0.0112 -0.03 -0.133 -0.144 -0.34 0.052 0.0556965966690804 0.109270955910572 -0.1465 -0.4115 1321261 TimTec1_000952 CC(CO)(CO)NS(=O)(=O)c1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L07 compound treatment -0.667 -0.678 -1.53 -2.214 -2.22 -5.23 -1.906 -1.90230340333092 -3.73212231528142 -6.0587 -0.917 3209356 TimTec1_000953 CCOC(=O)C1=C(N)n2c(=O)/c(=C\c3ccco3)/sc2=C(C1c4ccco4)C(=O)OCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L08 compound treatment -0.944 -0.955 -2.15 -0.562 -0.573 -1.35 -1.703 -1.69930340333092 -3.33385733364099 -3.9455 -0.9414 1024363 TimTec1_000954 Nc1ccc(cc1)c2nc3ccccc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L09 compound treatment 0.133 0.122 0.27 0.2 0.189 0.45 -0.741 -0.73730340333092 -1.4465129378868 -0.4193 -0.2726 1663099 TimTec1_000955 CCN(C(=O)c1cccc(c1)C(=O)N(CC)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L10 compound treatment -0.118 -0.129 -0.29 0.5 0.489 1.15 -0.29 -0.28630340333092 -0.561697633848193 0.1723 0.1312 1061459 TimTec1_000956 CN(c1ccccc1)S(=O)(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L11 compound treatment -0.737 -0.748 -1.69 -1.133 -1.14 -2.69 -1.27 -1.26630340333092 -2.48435616590547 -3.9612 -0.9826 1730887 TimTec1_000957 CCOC(=O)c1csc(N)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L12 compound treatment -0.765 -0.776 -1.75 -0.467 -0.478 -1.12 -0.555 -0.55130340333092 -1.08160019608817 -2.2832 -0.9742 1709522 TimTec1_000958 O=C(OC1(CCCCC1)C#CCN2CCCCC2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L13 compound treatment -1.0 -1.01 -2.28 -1.412 -1.42 -3.35 -0.349 -0.34530340333092 -0.677449525063887 -3.6392 -0.8865 1685514 TimTec1_000959 CCC1(CCCN2CCC3(C4CC1)c5ccc(OC)c(O)c5N4C(=O)C)C23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L14 compound treatment -0.867 -0.878 -1.98 -0.684 -0.695 -1.63 -1.097 -1.09330340333092 -2.14494807810353 -3.3246 -0.9939 1920479 TimTec1_000960 Oc1ccc(/C=N/c2nccs2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L15 compound treatment -0.526 -0.537 -1.21 -1.125 -1.14 -2.67 -1.528 -1.52430340333092 -2.99052545291647 -3.968 -0.9473 3082723 TimTec1_000961 CC(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc3ccccc3c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L16 compound treatment -1.267 -1.28 -2.88 -0.8 -0.811 -1.91 -1.295 -1.29130340333092 -2.53340357743755 -4.227 -0.9866 3209357 TimTec1_000962 Oc1ccc(/C=N/CC2CCCN3CCCCC23)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L17 compound treatment -0.13 -0.141 -0.32 -0.238 -0.249 -0.58 -0.167 -0.16330340333092 -0.320384369110392 -0.7063 -0.956 3082725 TimTec1_000963 OC(=O)C(CC(=O)c1ccc(Cl)cc1)NC2CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L18 compound treatment -0.529 -0.54 -1.22 -0.562 -0.573 -1.35 -0.32 -0.31630340333092 -0.620554527686681 -1.8389 -0.9584 1466736 TimTec1_000964 O=C1N(CCN2CCCCC2)C(=O)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L19 compound treatment 0.235 0.224 0.5 0.0 -0.0106 -0.02 -0.009 -0.00530340333091962 -0.0104047282276874 0.2709 0.5362 3082726 TimTec1_000965 CC(=O)NCCOc1ccccc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L20 compound treatment 0.706 0.695 1.57 0.313 0.302 0.71 0.33 0.33369659666908 0.654678172147229 1.693 0.9198 3209478 TimTec1_000966 COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(OC)c(Br)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L21 compound treatment 0.118 0.107 0.24 0.286 0.275 0.65 0.367 0.37069659666908 0.727268341214698 0.933 0.9299 3082728 TimTec1_000967 COc1cccc(c1)c2csc3[nH]cnc(=O)c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L22 compound treatment 0.824 0.813 1.83 0.955 0.944 2.22 2.525 2.52869659666908 2.89007142609833 4.0091 0.9827 1136019 TimTec1_000968 CN(C)c1ccc(cc1)C2NCC(CSc3nc4ccccc4s3)O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L23 mock treatment 0.045 0.0338 0.08 0.368 0.357 0.84 0.105 0.10869659666908 0.213251468358568 0.6526 0.7494 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 L24 mock treatment 0.235 0.224 0.5 0.071 0.0604 0.14 -0.161 -0.15730340333092 -0.308612990342694 0.1952 0.3209 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M01 compound treatment -1.846 -1.86 -4.19 0.0 -0.0106 -0.02 0.316 0.31969659666908 0.627211621689268 -2.0691 -0.4888 1453808 TimTec1_000969 O=C(CC(c1ccccc1)c2ccccc2)NC3CCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M02 compound treatment 0.0 -0.0112 -0.03 0.333 0.322 0.76 -0.481 -0.47730340333092 -0.936419857953235 -0.1173 -0.0973 1706729 TimTec1_000970 Cc1csc(NC(=O)CSc2nc(ccc2C#N)C3(CC4CC5CC(C4)C3)C5)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M03 compound treatment -0.462 -0.473 -1.07 -0.2 -0.211 -0.5 -1.0 -0.99630340333092 -1.95464412135908 -2.0303 -0.89 1282202 TimTec1_000971 CC1CN(CC(C)O1)S(=O)(=O)c2cccc(c2)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M04 compound treatment -0.5 -0.511 -1.15 0.059 0.0484 0.11 -0.052 -0.0483034033309196 -0.0947662760628537 -0.6542 -0.5631 3082794 TimTec1_000972 Nc1ccc(Cc2ccc(N)c(C#N)c2)cc1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M05 compound treatment -0.429 -0.44 -0.99 0.0 -0.0106 -0.02 -0.465 -0.46130340333092 -0.905029514572708 -1.1097 -0.8262 3209479 TimTec1_000973 FC(F)(F)c1cc(nc2c(cnn12)C(=O)NCC=C)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M06 compound treatment 0.069 0.0578 0.13 0.5 0.489 1.15 0.309 0.31269659666908 0.613478346460287 1.0942 0.8346 1356106 TimTec1_000974 CN(C)c1cc(O)c(C(=S)Nc2ccccc2)c(c1)N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M07 compound treatment 0.071 0.0598 0.13 -0.2 -0.211 -0.5 -0.231 -0.22730340333092 -0.4459457426325 -0.4656 -0.6847 1632278 TimTec1_000975 CC(Sc1ncnc2[nH]cnc12)c3ccccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M08 compound treatment 0.188 0.177 0.4 0.0 -0.0106 -0.02 -0.114 -0.11030340333092 -0.216403856662396 0.0908 0.1999 3082797 TimTec1_000976 COc1ccc(/C=N/c2ccccc2C(=O)O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M09 compound treatment -0.75 -0.761 -1.72 0.182 0.171 0.4 -0.202 -0.19830340333092 -0.389050745255295 -0.9824 -0.5443 3209480 TimTec1_000977 Cc1ccccc1OCCNC(=O)c2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M10 compound treatment 0.231 0.22 0.5 0.0 -0.0106 -0.02 -0.047 -0.0433034033309196 -0.0849567937564391 0.2227 0.4423 1332157 TimTec1_000978 COc1ccc(NC(=O)c2cccc(C)c2)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M11 compound treatment 0.611 0.6 1.35 0.167 0.156 0.37 1.395 1.39869659666908 2.30931447148766 2.3263 0.8612 3209481 TimTec1_000979 NNC(=O)CCCSc1nc2ccccc2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M12 compound treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 0.028 0.0316965966690804 0.0621854408397814 -0.0854 -0.4336 3082799 TimTec1_000980 Cc1ccccc1C(=O)NC#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M13 compound treatment -0.231 -0.242 -0.55 -0.364 -0.375 -0.88 -0.506 -0.50230340333092 -0.985467269485308 -1.3929 -0.9739 1494508 TimTec1_000981 Cc1ccc(NC(=O)n2ccnc2)cc1NC(=O)n3ccnc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M14 compound treatment -0.083 -0.0942 -0.21 0.083 0.0724 0.17 -0.116 -0.11230340333092 -0.220327649584962 -0.1514 -0.4324 1306757 TimTec1_000982 CN(C1CCCCC1)S(=O)(=O)c2cc(Cl)ccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M15 compound treatment -0.154 -0.165 -0.37 -0.2 -0.211 -0.5 -0.279 -0.27530340333092 -0.540116772774081 -0.8128 -0.9888 3082802 TimTec1_000983 COc1ccc(/C=N/c2ccc(Br)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M16 compound treatment -0.333 -0.344 -0.78 0.071 0.0604 0.14 -0.921 -0.91730340333092 -1.79965430091773 -1.4049 -0.715 1154044 TimTec1_000984 COc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M17 compound treatment -0.273 -0.284 -0.64 -0.083 -0.0936 -0.22 -0.347 -0.34330340333092 -0.673525732141321 -0.8858 -0.9273 3082804 TimTec1_000985 Fc1ccc(/C=N/c2ccc3ccccc3c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M18 compound treatment 0.0 -0.0112 -0.03 0.3 0.289 0.68 0.328 0.33169659666908 0.650754379224663 0.7543 0.8006 1441763 TimTec1_000986 CCOC(=O)c1ccc(NC(=O)c2ccco2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M19 compound treatment -0.818 -0.829 -1.87 -1.0 -1.01 -2.38 -1.49 -1.48630340333092 -2.91597338738772 -4.1352 -0.9843 1358509 TimTec1_000987 CN1CCc2nc3sc(C(=O)C(C)(C)C)c(N)c3cc2C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M20 compound treatment -0.417 -0.428 -0.97 -0.222 -0.233 -0.55 -0.284 -0.28030340333092 -0.549926255080496 -1.1906 -0.9615 1432076 TimTec1_000988 Clc1ccc(NC(=O)CCN2CCCCC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M21 compound treatment 0.357 0.346 0.78 -0.2 -0.211 -0.5 0.362 0.36569659666908 0.717458858908283 0.5783 0.4944 1556893 TimTec1_000989 CCOC(=O)c1cnn(c1NC(=O)C(C)(C)C)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M22 compound treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 0.009 0.0126965966690804 0.0249094080754055 0.2028 0.5745 3209482 TimTec1_000990 C[C@]1(O)NC(=C(C#N)C(C1[n+]2ccccc2)c3ccc(Cl)cc3)S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M23 mock treatment 0.0 -0.0112 -0.03 -0.25 -0.261 -0.61 0.056 0.0596965966690804 0.117118541755704 -0.3008 -0.4817 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 M24 mock treatment -0.133 -0.144 -0.32 -0.083 -0.0936 -0.22 -0.224 -0.22030340333092 -0.432212467403519 -0.5643 -0.9665 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N01 compound treatment 0.385 0.374 0.84 0.833 0.822 1.93 1.248 1.25169659666908 2.19553928066181 2.8711 0.9428 1633893 TimTec1_000991 Oc1cccc(c1)C2=NC(=O)c3ccccc3Nc4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N02 compound treatment -0.364 -0.375 -0.85 -0.167 -0.178 -0.42 -0.411 -0.40730340333092 -0.799087105663429 -1.1908 -0.9633 1083978 TimTec1_000992 CCOC(=O)Nc1ccc(Cl)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N03 compound treatment -0.267 -0.278 -0.63 -0.667 -0.678 -1.59 -0.822 -0.81830340333092 -1.60542655125072 -2.2092 -0.941 1379055 TimTec1_000993 CC(=O)OC1C2CCC1C(CC2)N3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N04 compound treatment 0.214 0.203 0.46 0.083 0.0724 0.17 0.408 0.41169659666908 0.807706096127298 0.8286 0.8781 1041245 TimTec1_000994 NNC(=O)CCc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N05 compound treatment -0.364 -0.375 -0.85 -0.417 -0.428 -1.01 -0.937 -0.93330340333092 -1.83104464429826 -2.1261 -0.9434 1709635 TimTec1_000995 O=C(Nc1ccccc1)OC2C3CCCC2C(CC3)N4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N06 compound treatment 0.0 -0.0112 -0.03 -0.004 -0.0146 -0.03 0.083 0.0866965966690804 0.170089746210343 0.0639 0.3642 1189065 TimTec1_000996 Cc1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N07 compound treatment 0.1 0.0888 0.2 0.111 0.1 0.24 0.306 0.30969659666908 0.607592657076439 0.6028 0.8839 1163480 TimTec1_000997 CC(=O)NC1C(=O)N(Cc2ccccc2)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N08 compound treatment -0.333 -0.344 -0.78 0.1 0.0894 0.21 1.159 1.16269659666908 2.11979573818184 0.8974 0.3958 1111758 TimTec1_000998 Nc1ccc(cc1)c2nc3ccccc3[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N09 compound treatment -0.917 -0.928 -2.09 -0.091 -0.102 -0.24 0.284 0.28769659666908 0.564430934928214 -1.02 -0.4679 1140426 TimTec1_000999 CN(Cc1ccccc1)C(=O)c2cccc(c2)C(=O)N(C)Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N10 compound treatment 0.455 0.444 1.0 0.1 0.0894 0.21 -0.517 -0.51330340333092 -1.00704813055942 0.1176 0.082 1327404 TimTec1_001000 COc1ccc(cc1)C(=O)NC(c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N11 compound treatment 0.1 0.0888 0.2 0.3 0.289 0.68 0.206 0.20969659666908 0.411403010948145 0.7462 0.9097 3209483 TimTec1_001001 COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)C)NC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N12 compound treatment 0.385 0.374 0.84 -0.385 -0.396 -0.93 -2.018 -2.01430340333092 -3.95185471894511 -2.3324 -0.5625 1566798 TimTec1_001002 CCC(CC)(CN(C)C)OC(=O)c1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N13 compound treatment 0.538 0.527 1.19 0.5 0.489 1.15 0.781 0.78469659666908 1.53949347618583 2.2392 0.991 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N14 compound treatment 0.167 0.156 0.35 -0.083 -0.0936 -0.22 -0.055 -0.0513034033309196 -0.100651965446703 0.0176 0.0412 3082877 TimTec1_001004 Clc1ccc(/C=N/c2ccccn2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N15 compound treatment 0.333 0.322 0.73 0.091 0.0804 0.19 -0.638 -0.63430340333092 -1.24443760237466 -0.1904 -0.1311 3082878 TimTec1_001005 OC(=O)C(CC(=O)c1ccc(cc1)C2CCCCC2)N3CCN(CC3)c4cccc(Cl)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N16 compound treatment -0.867 -0.878 -1.98 -1.333 -1.34 -3.16 -1.531 -1.52730340333092 -2.99641114230032 -4.6977 -0.9819 1649522 TimTec1_001006 O=C1NC(=O)C(CC2CCCN3CCCCC23)C(=O)N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N17 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.346 -0.34230340333092 -0.671563835680038 -0.5351 -0.7532 3209485 TimTec1_001007 CN(C)/C=N/c1n[nH]c(Nc2ccc(C)c(C)c2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N18 compound treatment -0.176 -0.187 -0.42 -0.176 -0.187 -0.44 0.108 0.11169659666908 0.219137157742417 -0.3705 -0.5726 1153859 TimTec1_001008 C[N+]12CCCCC2C(CN3C(=O)c4ccccc4C3=O)CCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N19 compound treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 0.161 0.16469659666908 0.323117670190412 0.3084 0.769 3082882 TimTec1_001009 CC(=O)NCCOc1ccc(cc1)C2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N20 compound treatment -0.167 -0.178 -0.4 0.1 0.0894 0.21 0.514 0.51769659666908 1.01566712102329 0.476 0.4279 1577050 TimTec1_001010 CCc1ccc(cc1)C2C(=C(C)NC3=C2C(=O)CC(C)(C)C3)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N21 compound treatment -1.143 -1.15 -2.6 -0.5 -0.511 -1.2 -1.159 -1.15530340333092 -2.26658565870307 -3.5041 -0.9591 3082884 TimTec1_001011 COC(=O)c1ccccc1N(C)S(=O)(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N22 compound treatment 0.364 0.353 0.8 -0.1 -0.111 -0.26 -0.091 -0.0873034033309196 -0.171280238052888 0.2101 0.246 3209486 TimTec1_001012 CN(C)c1ccc(cc1)C2NCC(CSc3nc(cc(c3C#N)C(F)(F)F)c4cccs4)O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N23 mock treatment 0.1 0.0888 0.2 0.0 -0.0106 -0.02 -0.108 -0.10430340333092 -0.204632477894698 -0.0169 -0.0589 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 N24 mock treatment -0.077 -0.0882 -0.2 0.357 0.346 0.81 0.178 0.18169659666908 0.356469910032222 0.5616 0.6161 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O01 compound treatment -0.133 -0.144 -0.32 -0.118 -0.129 -0.3 -0.176 -0.17230340333092 -0.338041437261938 -0.5574 -0.999 1716121 TimTec1_001013 Clc1ccc(NC(=O)CC(c2ccccc2)c3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O02 compound treatment 0.333 0.322 0.73 -0.385 -0.396 -0.93 0.091 0.0946965966690804 0.185784917900607 -0.0112 -0.0094 3209487 TimTec1_001014 CCOC(=O)C(C)Sc1nc(ccc1C#N)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O03 compound treatment 0.077 0.0658 0.15 0.273 0.262 0.62 -0.158 -0.15430340333092 -0.302727300958845 0.2673 0.38 1595818 TimTec1_001015 O=S(=O)(NC1CCCCC1)c2cccc(c2)c3nnc(o3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O04 compound treatment -1.0 -1.01 -2.28 -0.923 -0.934 -2.2 -1.208 -1.20430340333092 -2.36271858530593 -3.948 -0.9996 1004440 TimTec1_001016 COC(=O)c1ccc(cc1)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O05 compound treatment 0.333 0.322 0.73 0.083 0.0724 0.17 1.501 1.50469659666908 2.38375614069042 1.8934 0.7581 1455776 TimTec1_001017 OC(=O)CCC(=O)Nc1ccc(Cc2ccncc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O06 compound treatment 0.077 0.0658 0.15 0.059 0.0484 0.11 -0.168 -0.16430340333092 -0.322346265571675 -0.0347 -0.0931 3082886 TimTec1_001018 COC1OC(C)C(OCc2ccccc2)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O07 compound treatment 0.091 0.0798 0.18 0.182 0.171 0.4 -0.012 -0.00830340333091962 -0.0162904176115362 0.3273 0.7407 1682147 TimTec1_001019 CN(C)C(=O)CSc1nnc(N)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O08 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.25 -0.24630340333092 -0.483221775396876 -0.3079 -0.6355 3082888 TimTec1_001020 OC(=O)c1ccccc1/N=C/c2ccccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O09 compound treatment -0.067 -0.0782 -0.18 0.714 0.703 1.65 0.462 0.46569659666908 0.913648505036577 1.3812 0.7275 1398146 TimTec1_001021 O=C(CC1c2ccccc2Oc3ccccc13)Nc4ccccn4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O10 compound treatment -0.077 -0.0882 -0.2 0.471 0.46 1.08 -0.072 -0.0683034033309196 -0.134004205288513 0.4332 0.3905 3082890 TimTec1_001022 CCN(c1cccc(C)c1)c2ccccc2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O11 compound treatment -1.125 -1.14 -2.56 -0.562 -0.573 -1.35 -1.771 -1.76730340333092 -3.46726629300823 -4.2581 -0.9429 3209488 TimTec1_001023 NC1=NN(C(=O)C1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O12 compound treatment 0.133 0.122 0.27 0.125 0.114 0.27 0.537 0.54069659666908 1.0607907396328 0.9264 0.821 1608079 TimTec1_001024 COc1ccc(cc1)C(=O)N(CC#N)CC#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O13 compound treatment -0.8 -0.811 -1.83 -0.615 -0.626 -1.47 0.295 0.29869659666908 0.586011796002326 -1.567 -0.6477 1340354 TimTec1_001025 CC(=O)Nc1ccc(cc1)S(=O)(=O)CCO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O14 compound treatment -0.071 -0.0822 -0.19 -0.143 -0.154 -0.36 0.762 0.76569659666908 1.50221744342146 0.5518 0.3546 1049845 TimTec1_001026 O=S(=O)(N1CCN(CC1)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O15 compound treatment 0.067 0.0558 0.13 -0.455 -0.466 -1.1 1.835 1.83869659666908 2.58499375412162 0.9327 0.3319 3209489 TimTec1_001027 CC(=O)Nc1ccc(/N=C/c2cccc3ccccc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O16 compound treatment 0.167 0.156 0.35 0.083 0.0724 0.17 0.165 0.16869659666908 0.330965256035544 0.4922 0.9618 1685172 TimTec1_001028 CCc1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O17 compound treatment 0.538 0.527 1.19 0.545 0.534 1.26 1.821 1.82469659666908 2.57742712265571 2.8995 0.9342 1709515 TimTec1_001029 CC(NC(=O)c1sc2nc(C)cc(C)c2c1N)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O18 compound treatment -0.061 -0.0722 -0.16 -0.056 -0.0666 -0.16 -0.4 -0.39630340333092 -0.777506244589317 -0.6332 -0.7821 3209490 TimTec1_001030 NC1=C(C#N)C(c2cccc(F)c2)n3c(=O)/c(=C\c4cccc(F)c4)/sc3=C1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O19 compound treatment -0.167 -0.178 -0.4 -0.182 -0.193 -0.45 -0.515 -0.51130340333092 -1.00312433763685 -1.0726 -0.9154 1220431 TimTec1_001031 Cc1ccc(o1)C2C(=C(N)Oc3c2c(=O)oc4ccccc34)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O20 compound treatment -0.25 -0.261 -0.59 -0.429 -0.44 -1.03 -0.295 -0.29130340333092 -0.571507116154608 -1.2669 -0.9597 3209602 TimTec1_001032 CC1(C)NCCC21C(=O)N(Cc3ccccc3)c4ccccc42 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O21 compound treatment 0.6 0.589 1.33 0.0 -0.0106 -0.02 -0.131 -0.12730340333092 -0.249756096504206 0.6077 0.4499 1707435 TimTec1_001033 CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc3CCCCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O22 compound treatment -0.267 -0.278 -0.63 0.688 0.677 1.59 -0.537 -0.53330340333092 -1.04628605978508 -0.046 -0.0229 1398816 TimTec1_001034 NC1=C(C#N)C(c2ccoc2)c3c([nH]nc3O1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O23 mock treatment 0.133 0.122 0.27 0.2 0.189 0.45 -0.267 -0.26330340333092 -0.516574015238686 0.1176 0.1599 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 O24 mock treatment -0.062 -0.0732 -0.16 0.133 0.122 0.29 0.031 0.0346965966690804 0.0680711302236302 0.1103 0.3257 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P01 compound treatment 0.263 0.252 0.57 -0.158 -0.169 -0.4 -0.018 -0.0143034033309196 -0.0280617963792338 0.0825 0.1191 1265807 TimTec1_001035 O=c1cc(c2ccccc2)n(cn1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P02 compound treatment -0.105 -0.116 -0.26 -0.118 -0.129 -0.3 -0.052 -0.0483034033309196 -0.0947662760628537 -0.3805 -0.9255 3209603 TimTec1_001036 CN1C2C(N=C1OCC=C)N(C)C(=O)N(C)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P03 compound treatment -0.733 -0.744 -1.68 -0.875 -0.886 -2.08 -1.138 -1.13430340333092 -2.22538583301613 -3.4561 -0.9933 1404718 TimTec1_001037 COc1cc(ccc1O)C2OCC3C(C)C=C(C)C2C3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P04 compound treatment -1.214 -1.23 -2.76 -1.267 -1.28 -3.01 -2.114 -2.11030340333092 -4.14019677922827 -5.72 -0.9839 3082971 TimTec1_001038 CN1CN(C(=C1)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P05 compound treatment 0.19 0.179 0.4 0.65 0.639 1.5 0.632 0.63569659666908 1.24717090345468 1.8212 0.9128 1591413 TimTec1_001039 CC1C=C(C)C2C(C)C1(COC(=O)Nc3ccccc3)COC2c4cccnc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P06 compound treatment -2.0 -2.01 -4.53 -0.947 -0.958 -2.25 -0.975 -0.97130340333092 -1.90559670982701 -5.0181 -0.9277 1353881 TimTec1_001040 C=CCC1(C2CCCC2)C(=O)NC(=O)NC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P07 compound treatment -0.765 -0.776 -1.75 -0.933 -0.944 -2.22 -0.855 -0.85130340333092 -1.67016913447305 -3.2559 -0.9918 3082974 TimTec1_001041 N(=c/1\[nH]n(c[n+]1c2ccccc2)c3ccccc3)\c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P08 compound treatment 0.071 0.0598 0.13 -0.071 -0.0816 -0.19 -0.373 -0.36930340333092 -0.724535040134677 -0.4513 -0.5925 1117800 TimTec1_001042 Nc1ccc2oc(nc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P09 compound treatment -1.0 -1.01 -2.28 -0.4 -0.411 -0.97 -0.047 -0.0433034033309196 -0.0849567937564391 -1.9226 -0.7762 3209604 TimTec1_001043 CC1C2C(O)C3C(N(C)C)C(=C(C(=O)N)C(=O)C3(O)C(=C2Cc4c(O)cccc14)O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P10 compound treatment -0.286 -0.297 -0.67 0.263 0.252 0.59 -0.167 -0.16330340333092 -0.320384369110392 -0.2289 -0.2407 1446940 TimTec1_001044 CCOc1ccc(cc1)C(=O)NC2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P11 compound treatment 0.0 -0.0112 -0.03 -0.286 -0.297 -0.7 -0.181 -0.17730340333092 -0.347850919568353 -0.6182 -0.7925 3082976 TimTec1_001045 FC(F)(F)c1cccc(/N=C/c2ccccc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P12 compound treatment -1.944 -1.96 -4.41 -2.071 -2.08 -4.9 -1.864 -1.86030340333092 -3.64972266390754 -7.4788 -0.993 3209605 TimTec1_001046 CC[N+](C)(CC)C/C=C\1/COCO1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P13 compound treatment 0.45 0.439 0.99 0.0 -0.0106 -0.02 0.633 0.63669659666908 1.24913279991596 1.2779 0.8019 1357190 TimTec1_001047 COc1ccc(CC(=O)N(CC#N)CC#N)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P14 compound treatment 0.824 0.813 1.83 0.5 0.489 1.15 0.642 0.64569659666908 1.26678986806751 2.4539 0.9787 3082979 TimTec1_001048 C1OCc2cccc(/C=N/c3nccs3)c2O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P15 compound treatment 0.071 0.0598 0.13 0.4 0.389 0.92 0.225 0.22869659666908 0.44867904371252 0.8658 0.8415 3209606 TimTec1_001049 Cc1cc(C)nc(SCc2nc3ccccc3c(=O)n2c4ccc(cc4)C(F)(F)F)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P16 compound treatment -0.214 -0.225 -0.51 -0.25 -0.261 -0.61 -0.414 -0.41030340333092 -0.804972795047278 -1.1117 -0.9821 2110705 TimTec1_001050 CN(C)c1ccc(/C=N/CC2CCCN3CCCCC23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P17 compound treatment 0.188 0.177 0.4 0.133 0.122 0.29 0.129 0.13269659666908 0.260336983429358 0.5467 0.9826 3082982 TimTec1_001051 OC(=O)C(CC(=O)c1ccc(Br)cc1)NCCc2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P18 compound treatment -0.687 -0.698 -1.57 -0.687 -0.698 -1.64 -0.331 -0.32730340333092 -0.642135388760794 -2.2268 -0.9425 3209607 TimTec1_001052 OC(=O)c1cc(/C=N/c2ccc(cc2)S(=O)(=O)NC3NC=CS3)c4OCOCc4c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P19 compound treatment -0.353 -0.364 -0.82 -0.5 -0.511 -1.2 -0.538 -0.53430340333092 -1.04824795624636 -1.7726 -0.9885 1482831 TimTec1_001053 CN(c1cccc2cccnc12)S(=O)(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P20 compound treatment 0.143 0.132 0.3 0.286 0.275 0.65 0.467 0.47069659666908 0.923457987342992 1.0788 0.9248 1207395 TimTec1_001054 CC(C)COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P21 compound treatment -0.421 -0.432 -0.97 0.095 0.0844 0.2 -0.118 -0.11430340333092 -0.224251442507528 -0.5772 -0.5664 3082984 TimTec1_001055 Cn1c(S)nc2sc3CC(CCc3c2c1=O)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P22 compound treatment 0.813 0.802 1.81 0.957 0.946 2.23 0.811 0.81469659666908 1.59835037002432 3.2517 0.9905 3209608 TimTec1_001056 CCN(CC)C(=S)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P23 mock treatment 0.176 0.165 0.37 0.071 0.0604 0.14 -0.137 -0.13330340333092 -0.261527475271904 0.1456 0.3058 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2065 P24 mock treatment 0.063 0.0518 0.12 0.214 0.203 0.48 0.136 0.13969659666908 0.274070258658339 0.502 0.8905 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A01 compound treatment -0.333 -0.344 -0.78 -0.182 -0.193 -0.45 -0.749 -0.74530340333092 -1.46220810957706 -1.5537 -0.9053 3209609 TimTec1_001057 FC(F)(F)c1cc(NC(=O)C(=S)N2CCCCC2)cc(c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A02 compound treatment -0.25 -0.261 -0.59 -0.3 -0.311 -0.73 -1.158 -1.15430340333092 -2.26462376224178 -2.0692 -0.8441 3082986 TimTec1_001058 CCN1C(=C(C#N)C2(CCNCC2)c3nc(C)oc13)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A03 compound treatment -0.75 -0.761 -1.72 -0.6 -0.611 -1.44 -1.016 -1.01230340333092 -1.98603446473961 -2.9665 -0.9915 3082988 TimTec1_001059 Oc1cccc(/C=C\2/NC(=S)SC2=O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A04 compound treatment -0.462 -0.473 -1.07 -0.083 -0.0936 -0.22 -1.111 -1.10730340333092 -2.17241462856149 -1.9971 -0.8218 3209610 TimTec1_001060 CCCc1nc2C(C(=C(N)Nc2o1)C#N)c3cnn(c3C)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A05 compound treatment 0.636 0.625 1.41 0.4 0.389 0.92 2.099 2.10269659666908 2.7160851477045 2.9102 0.9112 1135930 TimTec1_001061 O=C(NCCN1CCCCC1)Nc2cccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A06 compound treatment -0.154 -0.165 -0.37 0.111 0.1 0.24 -0.048 -0.0443034033309196 -0.086918690217722 -0.1287 -0.2865 1680573 TimTec1_001062 COc1cc(OC)cc(c1)C(C(C#N)C#N)c2nc(C)[nH]c2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A07 compound treatment -0.286 -0.297 -0.67 0.273 0.262 0.62 0.766 0.76969659666908 1.51006502926659 0.8415 0.4772 3209611 TimTec1_001063 CCOC(=O)C(N)Cc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A08 compound treatment -0.231 -0.242 -0.55 -0.222 -0.233 -0.55 -0.635 -0.63130340333092 -1.23855191299081 -1.3461 -0.9221 1656439 TimTec1_001064 CCN(CC)C(=S)CSc1nc(cc(c2ccco2)c1C#N)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A09 compound treatment 0.143 0.132 0.3 -0.086 -0.0966 -0.23 -0.159 -0.15530340333092 -0.304689197420128 -0.1355 -0.2809 1709298 TimTec1_001065 COc1ccc2CCC(CC3(O)C(=O)N(C)c4ccccc43)C(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A10 compound treatment -0.077 -0.0882 -0.2 0.25 0.239 0.56 -0.066 -0.0623034033309196 -0.122232826520815 0.1399 0.2294 1586331 TimTec1_001066 CC1=CC(c2ccoc2)c3c(S1)oc(N)c(C#N)c3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A11 compound treatment 1.133 1.12 2.38 0.727 0.716 1.69 0.583 0.58669659666908 1.15103797685181 3.0101 0.9607 3083064 TimTec1_001067 Fc1ccc(CSC(=C(C#N)C#N)Nc2ccc(Br)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A12 compound treatment -0.143 -0.154 -0.35 -0.417 -0.428 -1.01 -0.562 -0.55830340333092 -1.09533347131715 -1.4138 -0.9257 3209612 TimTec1_001068 CCCN1CC=C2C(C#N)(C#N)C(=C(C)[C@H](c3ccc(cc3)C(=O)OC)[C@@]2(C)C1)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A13 compound treatment -0.5 -0.511 -1.15 -0.091 -0.102 -0.24 0.122 0.12569659666908 0.246603708200378 -0.6608 -0.5496 1679027 TimTec1_001069 CC(C)Oc1ccc(cc1)C2C(=C(N)N(c3oc(C)nc23)c4ccccc4)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A14 compound treatment -0.5 -0.511 -1.15 -1.0 -1.01 -2.38 -0.402 -0.39830340333092 -0.781430037511882 -2.489 -0.9034 3209613 TimTec1_001070 CC(C)(C)C1CC=C2[C@H](C1)[C@H](C(=C(N)C2(C#N)C#N)C#N)c3ccsc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A15 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.049 0.0526965966690804 0.103385266526723 0.1492 0.7139 3209614 TimTec1_001071 CN1C2CCC1[C@@H]3[C@H](C(=C(N)C(C#N)(C#N)C3=C2)C#N)c4ccc(Cl)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A16 compound treatment -0.5 -0.511 -1.15 -0.545 -0.556 -1.31 -0.789 -0.78530340333092 -1.54068396802838 -2.3093 -0.9929 1128630 TimTec1_001072 COc1cc(OC)cc(c1)C2SC(=C(C#N)C(=C2C#N)N)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A17 compound treatment 0.0 -0.0112 -0.03 0.3 0.289 0.68 0.324 0.32769659666908 0.642906793379531 0.7497 0.8003 3083068 TimTec1_001073 COC(=O)C1=C(N)OC2=C(CCCC2=O)C1c3cccnc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A18 compound treatment 0.083 0.0718 0.16 0.222 0.211 0.5 0.391 0.39469659666908 0.774353856285488 0.8277 0.8858 3209615 TimTec1_001074 Clc1cccc(c1)C(=O)N2CCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A19 compound treatment -0.167 -0.178 -0.4 0.091 0.0804 0.19 0.433 0.43669659666908 0.856753507659372 0.372 0.3855 1165075 TimTec1_001075 CCOC(=O)C1=C(S)N(C#N)C(=O)C(C#N)C21CCNCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A20 compound treatment 0.385 0.374 0.84 0.222 0.211 0.5 0.36 0.36369659666908 0.713535065985717 1.1856 0.979 3083071 TimTec1_001076 CC(NC(=O)c1ccc(cc1)C(C)(C)C)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A21 compound treatment -0.933 -0.944 -2.13 0.0 -0.0106 -0.02 0.209 0.21269659666908 0.417288700331993 -1.0022 -0.4621 1594569 TimTec1_001077 CCOC(=O)C1=C(N)OC(=C(C#N)C1c2ccccc2)c3cccc(OC)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A22 compound treatment 0.143 0.132 0.3 -0.214 -0.225 -0.53 -0.448 -0.44430340333092 -0.871677274730898 -0.6367 -0.5997 1190176 TimTec1_001078 CCOC(=O)C1CCCn2c1nc3sc4CCCCc4c3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A23 mock treatment -0.133 -0.144 -0.32 -0.231 -0.242 -0.57 0.044 0.0476965966690804 0.0935757842203084 -0.4617 -0.6982 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 A24 mock treatment 0.214 0.203 0.46 -0.091 -0.102 -0.24 0.173 0.17669659666908 0.346660427725808 0.3261 0.5247 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B01 compound treatment 0.231 0.22 0.5 0.083 0.0724 0.17 0.305 0.30869659666908 0.605630760615156 0.7341 0.9167 3209616 TimTec1_001079 O=c1oc(nc2scc(c3ccccc3)c12)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B02 compound treatment 0.615 0.604 1.36 0.0 -0.0106 -0.02 -0.017 -0.0133034033309196 -0.0260998999179509 0.7564 0.5555 1252791 TimTec1_001080 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4ccco4)C(=S)Nc5cccc(Cl)c5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B03 compound treatment 0.083 0.0718 0.16 0.091 0.0804 0.19 0.44 0.44369659666908 0.870486782888352 0.7053 0.779 3083074 TimTec1_001081 CCC(C)NC(=O)CSc1ccc(Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B04 compound treatment 0.231 0.22 0.5 0.5 0.489 1.15 0.194 0.19769659666908 0.387860253412749 1.1747 0.8953 3083076 TimTec1_001082 O=C(CCCCn1cnc2ccccc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B05 compound treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 0.147 0.15069659666908 0.295651119732451 0.3591 0.781 1133090 TimTec1_001083 C1CC2=C(Nc3ncnn3C2c4ccccc4)c5ccccc5C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B06 compound treatment 0.0 -0.0112 -0.03 0.313 0.302 0.71 1.455 1.45869659666908 2.35216993229793 1.7542 0.7138 1354657 TimTec1_001084 CC1CN(C)C(C(C)C21NC(=O)NC2=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B07 compound treatment -0.455 -0.466 -1.05 -0.9 -0.911 -2.14 -1.108 -1.10430340333092 -2.16652893917764 -3.0943 -0.9601 3083078 TimTec1_001085 Clc1cnn(Cc2ccccc2)c(=S)c1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B08 compound treatment 0.364 0.353 0.8 0.111 0.1 0.24 0.295 0.29869659666908 0.586011796002326 0.9339 0.9194 3209617 TimTec1_001086 OC(=O)[C@H]1NC(=O)C1Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B09 compound treatment 0.0 -0.0112 -0.03 -0.091 -0.102 -0.24 -0.235 -0.23130340333092 -0.453793328477632 -0.4145 -0.8072 1612069 TimTec1_001087 Nc1sc2CCCc2c1C(=O)Nc3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B10 compound treatment -0.111 -0.122 -0.28 0.0 -0.0106 -0.02 0.086 0.0896965966690804 0.175975435594192 -0.0718 -0.219 3083081 TimTec1_001088 CC/1=NN(C(=O)\C1=C\2/C(=O)Nc3ccccc23)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B11 compound treatment 0.5 0.489 1.1 0.7 0.689 1.62 0.518 0.52169659666908 1.02351470686842 2.1634 0.9781 1674088 TimTec1_001089 Nn1c(nc2ccccc2c1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B12 compound treatment 0.143 0.132 0.3 0.429 0.418 0.98 0.261 0.26469659666908 0.519307316318706 1.0397 0.9026 1517968 TimTec1_001090 O=C(N1CCc2ccccc12)c3cccc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B13 compound treatment 0.0 -0.0112 -0.03 -0.583 -0.594 -1.4 0.65 0.65369659666908 1.28248503975777 -0.0803 -0.0424 1537974 TimTec1_001091 Nc1sc2CCCCCc2c1C(=O)Nc3cccc(Cl)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B14 compound treatment -1.167 -1.18 -2.66 0.273 0.262 0.62 0.581 0.58469659666908 1.14711418392925 -0.5145 -0.1739 3083084 TimTec1_001092 CCCNC(=O)Cn1nc(cc1C)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B15 compound treatment 0.583 0.572 1.29 0.273 0.262 0.62 0.13 0.13369659666908 0.262298879890641 1.252 0.8617 3209740 TimTec1_001093 Cc1cc(Br)c(NC(=O)C2C(C)(C)C2(C)C)c(Br)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B16 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.0 0.00369659666908038 0.0072523399238591 0.0937 0.5154 1410434 TimTec1_001094 CC(C)(C)c1nc2ccccc2c(=O)n1c3ccc(F)cc3F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B17 compound treatment 0.167 0.156 0.35 0.1 0.0894 0.21 0.158 0.16169659666908 0.317231980806564 0.5074 0.9796 3083156 TimTec1_001095 CCOC(=O)c1ccc(/N=C/c2ccc(CC)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B18 compound treatment 0.588 0.577 1.3 0.6 0.589 1.39 0.675 0.67869659666908 1.33153245128984 2.32 0.9996 1578203 TimTec1_001096 Fc1ccc(NC(=O)CCC(=O)N(Cc2ccccc2)Cc3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B19 compound treatment 0.273 0.262 0.59 0.2 0.189 0.45 0.146 0.14969659666908 0.293689223271168 0.7676 0.9647 3083160 TimTec1_001097 CC(=O)Nc1nonc1/N=C\c2ccc(F)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B20 compound treatment 0.182 0.171 0.39 0.111 0.1 0.24 0.194 0.19769659666908 0.387860253412749 0.5826 0.9785 1344731 TimTec1_001098 Fc1ccc(CNC(=O)c2ccccc2C(=O)Cc3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B21 compound treatment 0.231 0.22 0.5 0.2 0.189 0.45 -0.007 -0.00330340333091962 -0.00648093530512148 0.5396 0.8097 1376655 TimTec1_001099 COc1cc(SC)ccc1C(=O)NC2CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B22 compound treatment 0.333 0.322 0.73 -0.4 -0.411 -0.97 0.171 0.17469659666908 0.342736634803242 0.059 0.047 3209741 TimTec1_001100 Oc1ccc(cc1)C(=O)N2Cc3ccccc3N=C2S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B23 mock treatment -0.091 -0.102 -0.23 0.1 0.0894 0.21 -0.236 -0.23230340333092 -0.455755224938915 -0.2746 -0.4973 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 B24 mock treatment 0.222 0.211 0.48 0.412 0.401 0.94 0.155 0.15869659666908 0.311346291422715 0.9993 0.9068 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C01 compound treatment -1.071 -1.08 -2.44 0.571 0.56 1.32 0.342 0.34569659666908 0.678220929682624 -0.2556 -0.0895 3209742 TimTec1_001101 Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3)c2C#N)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C02 compound treatment 0.214 0.203 0.46 0.125 0.114 0.27 0.259 0.26269659666908 0.51538352339614 0.7169 0.9693 3083163 TimTec1_001102 CCN(CC)c1cc(nc(SCC(=O)c2cccs2)c1C#N)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C03 compound treatment 0.25 0.239 0.54 0.308 0.297 0.7 0.745 0.74869659666908 1.46886520357965 1.5628 0.9119 3083164 TimTec1_001103 N=c1sc2ccccc2n1C(=O)OCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C04 compound treatment 0.182 0.171 0.39 0.091 0.0804 0.19 0.079 0.0826965966690804 0.162242160365211 0.4252 0.927 3209743 TimTec1_001104 COc1cccc(c1)[C@@H]2[C@H](N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)c5ccc(OC)c(F)c5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C05 compound treatment -0.25 -0.261 -0.59 -0.091 -0.102 -0.24 0.351 0.35469659666908 0.695877997834171 -0.0761 -0.0807 1213390 TimTec1_001105 O=C(CSC1OC2C=CC=CC2=N1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C06 compound treatment -0.182 -0.193 -0.44 0.067 0.0564 0.13 -0.109 -0.10530340333092 -0.206594374355981 -0.294 -0.5882 3209744 TimTec1_001106 CC1CC(=O)C2=C(O1)OC(=C(C#N)C2c3ccccc3C(F)(F)F)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C07 compound treatment 0.077 0.0658 0.15 0.1 0.0894 0.21 -0.045 -0.0413034033309196 -0.0810330008338732 0.1603 0.5941 1713226 TimTec1_001107 COc1cc2ccc(=O)oc2c(OC3OC(CO)C(O)C(O)C3O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C08 compound treatment -0.077 -0.0882 -0.2 0.071 0.0604 0.14 0.024 0.0276965966690804 0.0543378549946496 -0.0013 -0.0052 3083167 TimTec1_001108 Cc1ccc(CSc2nc(ccc2C#N)C(=O)O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C09 compound treatment 0.267 0.256 0.58 0.286 0.275 0.65 -0.589 -0.58530340333092 -1.14830467577179 0.044 0.0306 3209745 TimTec1_001109 COc1cc(cc(OC)c1OC)c2c(C#N)c(SCC#N)nc(N)c2C(=O)OC(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C10 compound treatment -1.235 -1.25 -2.81 -0.176 -0.187 -0.44 -2.245 -2.24130340333092 -4.39720521565634 -4.4139 -0.8429 3083169 TimTec1_001110 CCc1ccc(cc1)[C@@H]2[C@H]3CN(CC=C3C(C#N)(C#N)C(=C2C#N)N)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C11 compound treatment 0.077 0.0658 0.15 -0.231 -0.242 -0.57 0.061 0.0646965966690804 0.126928024062118 -0.1692 -0.2815 3209746 TimTec1_001111 Fc1cccc(CSC(=C(C#N)C#N)Nc2ccccc2Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C12 compound treatment 0.125 0.114 0.26 0.071 0.0604 0.14 -0.135 -0.13130340333092 -0.257603682349338 0.0815 0.2087 3209747 TimTec1_001112 COC(=O)C1=C(N)OC2=C(C1c3ccc(cc3)C(=O)OC)C(=O)CC(C)(C)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C13 compound treatment 0.077 0.0658 0.15 -0.615 -0.626 -1.47 0.35 0.35369659666908 0.693916101372888 -0.3634 -0.2224 1123898 TimTec1_001113 COC(=O)[C@@]1(C#N)C([C@@H](C#N)N2[C@@H]1C=Cc3ccccc23)c4cc(OC)cc(OC)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C14 compound treatment 0.533 0.522 1.18 0.615 0.604 1.42 0.776 0.77969659666908 1.52968399387942 2.3832 0.9943 1317642 TimTec1_001114 COc1ccc(cc1)c2cc(SCCN3CCOCC3)c(C#N)c(n2)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C15 compound treatment -0.083 -0.0942 -0.21 0.154 0.143 0.34 -0.356 -0.35230340333092 -0.691182800292867 -0.3268 -0.4096 3083174 TimTec1_001115 CCOC(=O)C1=C(N)SC(=C(C#N)C1c2ccco2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C16 compound treatment 0.182 0.171 0.39 0.1 0.0894 0.21 0.136 0.13969659666908 0.274070258658339 0.502 0.9704 1197248 TimTec1_001116 Cc1cc2CC(=C(C#N)C(c3cccc(COc4ccccc4Cl)c3)c2c(=O)o1)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C17 compound treatment 0.571 0.56 1.26 0.929 0.918 2.16 1.359 1.36269659666908 2.2826492614726 3.2938 0.9725 3209748 TimTec1_001117 CCOC(=O)C1=C(OC(=C(C#N)C1c2ccc(cc2)c3ccccc3)N)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C18 compound treatment 0.235 0.224 0.5 0.111 0.1 0.24 -0.093 -0.0893034033309196 -0.175204030975454 0.3265 0.5591 3083176 TimTec1_001118 CC1CCN(CC1)C(=O)c2ccc(cc2)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C19 compound treatment 0.25 0.239 0.54 0.1 0.0894 0.21 -0.007 -0.00330340333091962 -0.00648093530512148 0.4285 0.7414 3209749 TimTec1_001119 CC1=C(C#N)C(C2=C(CC(CC2=O)c3ccc(Br)cc3)O1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C20 compound treatment -0.462 -0.473 -1.07 -0.333 -0.344 -0.81 0.314 0.31769659666908 0.623287828766702 -0.7226 -0.4895 3083178 TimTec1_001120 CC(=O)NC(c1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C21 compound treatment -0.176 -0.187 -0.42 0.846 0.835 1.97 0.712 0.71569659666908 1.40412262035731 1.7018 0.694 3209750 TimTec1_001121 COc1ccc(cc1OC)C(=O)COC2=C(C#N)C3(CCCC3)C(C#N)C(=S)N2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C22 compound treatment -0.062 -0.0732 -0.16 0.0 -0.0106 -0.02 -0.428 -0.42430340333092 -0.832439345505239 -0.5902 -0.6952 3083180 TimTec1_001122 C1CCc2c(C1)sc3ncnc(Sc4ccccc4)c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C23 mock treatment -0.071 -0.0822 -0.19 -0.077 -0.0876 -0.21 -0.09 -0.0863034033309196 -0.169318341591605 -0.3236 -0.9968 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 C24 mock treatment -0.067 -0.0782 -0.18 0.071 0.0604 0.14 -0.057 -0.0533034033309196 -0.104575758369268 -0.08 -0.321 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D01 compound treatment -0.364 -0.375 -0.85 -0.115 -0.126 -0.3 0.074 0.0776965966690804 0.152432678058797 -0.5708 -0.6282 1699716 TimTec1_001123 CCc1nc2sc(C)c(C)c2c(=O)n1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D02 compound treatment -2.167 -2.18 -4.91 0.944 0.933 2.2 1.259 1.26269659666908 2.20452073772103 -0.294 -0.0506 3209751 TimTec1_001124 CC1(C)C(C(=O)NN2C(=O)c3ccccc3C2=O)C1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D03 compound treatment -0.5 -0.511 -1.15 0.133 0.122 0.29 0.22 0.22369659666908 0.438869561406106 -0.2456 -0.194 3082090 TimTec1_001125 CC(C)(C)NC(=O)CSc1ccc(Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D04 compound treatment -0.308 -0.319 -0.72 -0.25 -0.261 -0.61 -0.299 -0.29530340333092 -0.57935470199974 -1.1038 -0.9956 1162107 TimTec1_001126 CC(C)N1CCC2(CC1)C(=C(O)NC3=C2C(=O)CC(C)(C)C3)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D05 compound treatment 0.444 0.433 0.98 0.647 0.636 1.5 0.49 0.49369659666908 0.968581605952499 1.9869 0.9775 3209752 TimTec1_001127 COc1ccc(cc1)N2Cc3ccccc3C4(CCOCC4)C2=N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D06 compound treatment 0.0 -0.0112 -0.03 -0.154 -0.165 -0.39 -0.186 -0.18230340333092 -0.357660401874768 -0.4446 -0.8425 3209753 TimTec1_001128 COc1ccc(/N=C(\C)/c2c([nH]n(c3nc4ccccc4s3)c2=O)C(F)(F)F)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D07 compound treatment 0.533 0.522 1.18 0.385 0.374 0.88 -1.276 -1.27230340333092 -2.49612754467317 -0.2535 -0.0875 1727579 TimTec1_001129 Clc1c(NCC2CCCO2)cnn(Cc3ccccc3)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D08 compound treatment -0.071 -0.0822 -0.19 -0.214 -0.225 -0.53 -0.379 -0.37530340333092 -0.736306418902375 -0.8371 -0.905 3082095 TimTec1_001130 Cc1ccc(cc1)C2=NNC(=S)C3=CNc4ccccc4N23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D09 compound treatment -1.167 -1.18 -2.66 0.222 0.211 0.5 -0.593 -0.58930340333092 -1.15615226161692 -1.9136 -0.6511 1199669 TimTec1_001131 CCOc1ccc(NC(=O)c2c(N)sc3CCCc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D10 compound treatment -0.667 -0.678 -1.53 -0.824 -0.835 -1.96 -0.586 -0.58230340333092 -1.14241898638794 -2.6757 -0.9772 1714748 TimTec1_001132 NC(=O)CSc1nc2CC3=C(CCC3)c2c(=O)n1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D11 compound treatment 0.5 0.489 1.1 -0.643 -0.654 -1.54 0.987 0.99069659666908 1.94364414721012 0.8706 0.321 1348333 TimTec1_001133 O=c1oc(nc2ccccc12)c3ccccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D12 compound treatment -0.312 -0.323 -0.73 -0.133 -0.144 -0.34 -0.384 -0.38030340333092 -0.74611590120879 -1.0464 -0.9546 1118692 TimTec1_001134 O=C(N1CCCc2ccccc12)c3cccc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D13 compound treatment -0.667 -0.678 -1.53 -0.55 -0.561 -1.32 0.043 0.0466965966690804 0.0916138877590255 -1.591 -0.7873 1352264 TimTec1_001135 CN(C)C(=O)c1c(NC(=O)c2ccc(C)cc2)sc3CCCCCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D14 compound treatment -0.611 -0.622 -1.4 -0.611 -0.622 -1.46 -1.16 -1.15630340333092 -2.26854755516435 -2.9637 -0.9744 3209754 TimTec1_001136 CCc1c(C)sc(NC(=O)/C=C/c2ccc(F)cc2)c1C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D15 compound treatment 0.105 0.0938 0.21 0.231 0.22 0.52 0.069 0.0726965966690804 0.142623195752382 0.5038 0.8718 3082099 TimTec1_001137 C=CC[n+]1ccc2ccccc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D16 compound treatment -1.385 -1.4 -3.15 -1.0 -1.01 -2.38 -1.82 -1.81630340333092 -3.56339921961109 -5.2468 -0.9871 3209755 TimTec1_001138 FC(F)(F)c1cccc(c1)C(=O)Oc2ccc(cc2)C3SCCS3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D17 compound treatment 0.0 -0.0112 -0.03 0.133 0.122 0.29 -0.076 -0.0723034033309196 -0.141851791133644 0.0698 0.2169 3082101 TimTec1_001139 CCOc1ccc2ccccc2c1/C=N/c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D18 compound treatment -0.786 -0.797 -1.8 0.0 -0.0106 -0.02 0.0 0.00369659666908038 0.0072523399238591 -1.0476 -0.583 1260565 TimTec1_001140 Clc1ccc(NC(=O)CN2CCCc3ccccc23)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D19 compound treatment 0.267 0.256 0.58 -0.308 -0.319 -0.75 0.314 0.31769659666908 0.623287828766702 0.2601 0.2296 1408681 TimTec1_001141 NNC(=O)c1cccc(Cn2cccn2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D20 compound treatment 0.143 0.132 0.3 0.133 0.122 0.29 0.654 0.65769659666908 1.2903326256029 1.0828 0.7991 3209756 TimTec1_001142 CC(C)Cn1c(=O)c2ccccc2[nH]c1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D21 compound treatment 0.353 0.342 0.77 1.278 1.27 2.63 0.824 0.82769659666908 1.623855024021 2.902 0.9105 1521586 TimTec1_001143 Cc1ccccc1OCc2nnc(SCC(=O)N)n2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D22 compound treatment 1.0 0.989 2.23 0.929 0.918 2.16 2.533 2.53669659666908 2.892978871697 4.2045 0.9909 3209757 TimTec1_001144 COc1ccc(/C=N/C2=NNC(=O)C(CC(=O)O)S2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D23 mock treatment -0.056 -0.0672 -0.15 -0.062 -0.0726 -0.17 -0.124 -0.12030340333092 -0.236022821275225 -0.3223 -0.9816 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 D24 mock treatment -0.667 -0.678 -1.53 -0.533 -0.544 -1.28 -0.696 -0.69230340333092 -1.35822759712907 -2.405 -0.9972 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E01 compound treatment 0.214 0.203 0.46 -0.182 -0.193 -0.45 0.176 0.17969659666908 0.352546117109656 0.2059 0.2806 1632993 TimTec1_001145 NC(=O)c1cnn2c(N)c(C#N)cnc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E02 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 -0.026 -0.0223034033309196 -0.0437569680694973 0.2175 0.4849 1454243 TimTec1_001146 CC(C)OC(=O)C1=C(C)SC(=C(C#N)C1c2ccc(cc2)C(C)C)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E03 compound treatment -1.182 -1.19 -2.69 -0.889 -0.9 -2.12 -1.177 -1.17330340333092 -2.30189979500616 -4.1036 -0.995 3082105 TimTec1_001147 COc1cc(/C=N\C2=NN(CC2)c3ccccc3)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E04 compound treatment 0.182 0.171 0.39 0.091 0.0804 0.19 -0.103 -0.0993034033309196 -0.194822995588284 0.2191 0.4649 3209876 TimTec1_001148 C[C@@H]1[C@H](N2C=Cc3ccccc3[C@@H]2C1(C#N)C#N)c4ccc(F)c(Br)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E05 compound treatment 0.091 0.0798 0.18 -0.026 -0.0366 -0.09 0.34 0.34369659666908 0.674297136760059 0.4435 0.6307 1448274 TimTec1_001149 Cc1ccc2cccc(SC(=O)NCC3CCCO3)c2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E06 compound treatment -0.154 -0.165 -0.37 -0.111 -0.122 -0.29 -0.03 -0.0263034033309196 -0.0516045539146291 -0.4099 -0.8678 3082108 TimTec1_001150 NC1=C(C#N)C(C2=C(O1)C(=O)CCC2)c3ccccc3C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E07 compound treatment 0.167 0.156 0.35 -0.182 -0.193 -0.45 0.082 0.0856965966690804 0.16812784974906 0.0383 0.0641 1046360 TimTec1_001151 CC(=O)OCC1OC(C(OC(=O)C)C1OC(=O)C)n2ccc(=O)[nH]c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E08 compound treatment 0.214 0.203 0.46 -0.333 -0.344 -0.81 -0.231 -0.22730340333092 -0.4459457426325 -0.4602 -0.4467 1129068 TimTec1_001152 CN1CCc2c(nc(OCc3ccccc3Br)c(C#N)c2C1)c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E09 compound treatment -0.267 -0.278 -0.63 0.0 -0.0106 -0.02 0.01 0.0136965966690804 0.0268713045366885 -0.3609 -0.5745 3082110 TimTec1_001153 CSc1nc(SCC(=O)c2ccc3OCOc3c2)nc(N)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E10 compound treatment -0.462 -0.473 -1.07 -0.077 -0.0876 -0.21 -0.217 -0.21330340333092 -0.418479192174539 -0.9763 -0.8387 1730487 TimTec1_001154 Cc1nc(C(=O)N)c(NCC=C)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E11 compound treatment 0.417 0.406 0.91 0.1 0.0894 0.21 0.366 0.36969659666908 0.725306444753415 1.0683 0.9006 1334043 TimTec1_001155 COc1cc2CCN(Cc2cc1OC)C(=O)Cn3c(C)cc(C)c(C#N)c3=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E12 compound treatment 0.846 0.835 1.88 0.5 0.489 1.15 0.923 0.92669659666908 1.81808277368801 2.8008 0.9798 1513685 TimTec1_001156 O=C(c1ccccc1)[C@@]2(C[C@@H](C#N)N3[C@@H]2C=Cc4ccccc34)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E13 compound treatment 0.462 0.451 1.02 0.364 0.353 0.83 0.828 0.83169659666908 1.63170260986613 2.0088 0.9591 1696559 TimTec1_001157 CCN(CC)c1c(C#N)c(SCC(=O)c2cccs2)cc3CCCCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E14 compound treatment -0.333 -0.344 -0.78 -1.273 -1.28 -3.02 -0.516 -0.51230340333092 -1.00508623409814 -2.7716 -0.8461 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E15 compound treatment 0.25 0.239 0.54 0.667 0.656 1.54 0.704 0.70769659666908 1.38842744866705 2.004 0.9341 1628055 TimTec1_001159 OC(=O)c1ccc(cc1)c2cc(c3cccs3)c(C#N)c(SCc4cccs4)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E16 compound treatment 0.231 0.22 0.5 -0.4 -0.411 -0.97 -0.161 -0.15730340333092 -0.308612990342694 -0.4498 -0.3985 1516512 TimTec1_001160 CC1=C(C(C(=C(S)S1)C#N)c2ccc[nH]2)C(=O)OCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E17 compound treatment 0.25 0.239 0.54 -0.013 -0.0236 -0.06 0.068 0.0716965966690804 0.140661299291099 0.36 0.6438 1382001 TimTec1_001161 COc1cc(OC)cc(c1)C2C(=C(N)Nc3oc(C)nc23)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E18 compound treatment 0.2 0.189 0.43 0.3 0.289 0.68 -0.075 -0.0713034033309196 -0.139889894672361 0.5581 0.6847 3082493 TimTec1_001162 CC(C)(C)c1ccc(cc1)C(=O)N2CCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E19 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 -0.157 -0.15330340333092 -0.300765404497562 -0.4199 -0.8358 3082494 TimTec1_001163 FC(F)(F)c1cc(c2cccs2)c(C#N)c(S)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E20 compound treatment -0.077 -0.0882 -0.2 -0.111 -0.122 -0.29 -0.244 -0.24030340333092 -0.471450396629178 -0.5521 -0.9419 3209878 TimTec1_001164 CC1(C)C(C(=O)Nc2ccccc2C(F)(F)F)C1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E21 compound treatment 0.308 0.297 0.67 -0.1 -0.111 -0.26 -0.138 -0.13430340333092 -0.263489371733187 0.084 0.1098 3209879 TimTec1_001165 CC(C)N1C/C(=C\c2ccccc2)/C(=O)\C(=C/c3ccccc3)\C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E22 compound treatment -0.357 -0.368 -0.83 -0.6 -0.611 -1.44 -1.07 -1.06630340333092 -2.09197687364889 -2.5162 -0.9425 1473801 TimTec1_001166 CCOC(=O)c1c(N)sc2c(OCC)c(Br)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E23 mock treatment 0.167 0.156 0.35 0.3 0.289 0.68 0.24 0.24369659666908 0.478107490631765 0.8719 0.9655 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 E24 mock treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 0.069 0.0726965966690804 0.142623195752382 -0.0593 -0.225 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F01 compound treatment 0.053 0.0418 0.09 0.25 0.239 0.56 0.119 0.12269659666908 0.240718018816529 0.5186 0.8368 1148234 TimTec1_001167 Cc1sc(NC(=O)c2ccccc2)c(C(=O)N3CCCCC3)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F02 compound treatment 0.417 0.406 0.91 0.583 0.572 1.35 0.658 0.66169659666908 1.29818021144803 2.0551 0.987 3082495 TimTec1_001168 NCc1c[nH]nc1c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F03 compound treatment -0.077 -0.0882 -0.2 0.091 0.0804 0.19 -0.06 -0.0563034033309196 -0.110461447753117 -0.0693 -0.2343 3082496 TimTec1_001169 CCCCC(=O)c1ccc(C)[nH]c1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F04 compound treatment -0.182 -0.193 -0.44 0.0 -0.0106 -0.02 -0.174 -0.17030340333092 -0.334117644339372 -0.4587 -0.8348 3209880 TimTec1_001170 FC(F)(F)c1cc([nH]c(=S)c1C#N)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F05 compound treatment -0.455 -0.466 -1.05 0.0 -0.0106 -0.02 -0.749 -0.74530340333092 -1.46220810957706 -1.4652 -0.8137 1552345 TimTec1_001171 OC1CS(=O)(=O)CC1NCc2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F06 compound treatment 0.25 0.239 0.54 0.131 0.12 0.28 0.615 0.61869659666908 1.21381866361287 1.1752 0.8655 3209881 TimTec1_001172 Cn1ncc(Br)c1c2nc3ccccc3[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F07 compound treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 0.284 0.28769659666908 0.564430934928214 0.5572 0.7878 1231705 TimTec1_001173 Clc1c(NCCc2ccccc2)cnn(c3ccccc3)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F08 compound treatment 0.1 0.0888 0.2 0.0 -0.0106 -0.02 0.133 0.13669659666908 0.26818456927449 0.2561 0.763 3082497 TimTec1_001174 COc1ccc(cc1)C2=NNC(=S)C3=CNc4ccccc4N23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F09 compound treatment -0.833 -0.844 -1.9 -0.4 -0.411 -0.97 0.01 0.0136965966690804 0.0268713045366885 -1.6407 -0.7688 1268647 TimTec1_001175 O=C(Nc1ccccc1)c2c(NC(=O)c3ccccc3)sc4CCCCc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F10 compound treatment -0.923 -0.934 -2.11 0.2 0.189 0.45 0.11 0.11369659666908 0.223060950664982 -0.8297 -0.3834 1547144 TimTec1_001176 CC(NC(=O)CSc1nc2CC3=C(CCCC3)c2c(=O)n1C)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F11 compound treatment -1.2 -1.21 -2.73 0.5 0.489 1.15 0.234 0.23769659666908 0.466336111864067 -0.6422 -0.2141 1204419 TimTec1_001177 CC1CCc2c(C(=O)Nc3ccc(Cl)cc3)c(N)sc2C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F12 compound treatment -1.25 -1.26 -2.84 -1.0 -1.01 -2.38 -1.897 -1.89330340333092 -3.71446524712988 -5.1584 -0.9831 1256297 TimTec1_001178 C(Cc1ccco1)C2NCCn3cccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F13 compound treatment -1.231 -1.24 -2.8 -1.077 -1.09 -2.56 -1.238 -1.23430340333092 -2.42157547914442 -4.4918 -0.9982 1201070 TimTec1_001179 CCOC(=O)c1c(NC(=O)C)sc2CCCCCc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F14 compound treatment -0.25 -0.261 -0.59 0.636 0.625 1.47 0.755 0.75869659666908 1.48848416819248 1.3689 0.6297 1590373 TimTec1_001180 CC(NC(=O)CC(c1ccccc1)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F15 compound treatment 0.385 0.374 0.84 0.333 0.322 0.76 0.141 0.14469659666908 0.283879740964753 1.0883 0.9312 1021946 TimTec1_001181 OC(=O)C1CCCN1C(=O)OCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F16 compound treatment 0.0 -0.0112 -0.03 -0.8 -0.811 -1.91 -0.159 -0.15530340333092 -0.304689197420128 -1.2914 -0.6687 3209882 TimTec1_001182 CCOc1ccc(cc1)N2C(=O)CCC2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F17 compound treatment -0.4 -0.411 -0.93 -0.1 -0.111 -0.26 -0.604 -0.60030340333092 -1.17773312269104 -1.3652 -0.8975 3209883 TimTec1_001183 CCn1c2C(=O)CCCc2c3cc(Br)ccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F18 compound treatment 0.05 0.0388 0.09 -0.024 -0.0346 -0.08 0.135 0.13869659666908 0.272108362197056 0.1607 0.5406 1674582 TimTec1_001184 OCCN(CC(=O)Nc1ccc(F)cc1)C(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F19 compound treatment 0.2 0.189 0.43 0.182 0.171 0.4 0.402 0.40569659666908 0.795934717359601 0.9381 0.9489 1384058 TimTec1_001185 Cc1ccc2oc3nc(N)c(cc3c(=O)c2c1)c4ccc(Cl)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F20 compound treatment -0.1 -0.111 -0.25 0.0 -0.0106 -0.02 -0.015 -0.0113034033309196 -0.022176106995385 -0.1719 -0.6798 1143739 TimTec1_001186 CC(C)Cn1c(SCC(=O)Nc2ccc(F)cc2F)nc3ccccc3c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F21 compound treatment 0.154 0.143 0.32 -0.5 -0.511 -1.2 0.121 0.12469659666908 0.244641811739095 -0.3664 -0.2891 1602491 TimTec1_001187 COC(=O)c1ccc(NC(=O)CSC(=S)N2CCOCC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F22 compound treatment 0.294 0.283 0.64 0.0 -0.0106 -0.02 0.164 0.16769659666908 0.329003359574261 0.5436 0.7573 3082498 TimTec1_001188 Brc1ccc(cc1)C(=O)CN2CCCC2=N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F23 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.093 -0.0893034033309196 -0.175204030975454 -0.1301 -0.7277 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 F24 mock treatment 0.04 0.0288 0.06 0.182 0.171 0.4 0.129 0.13269659666908 0.260336983429358 0.4206 0.8684 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G01 compound treatment 0.154 0.143 0.32 0.538 0.527 1.24 0.386 0.38969659666908 0.764544373979074 1.3436 0.9002 1278450 TimTec1_001189 CCOC(=O)c1cnn2c(N)c(C#N)cnc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G02 compound treatment -0.733 -0.744 -1.68 0.077 0.0664 0.16 0.432 0.43569659666908 0.854791611198089 -0.3847 -0.2037 1287956 TimTec1_001190 NC1=C(C#N)C(c2ccccc2Cl)c3c(S1)oc(cc3=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G03 compound treatment 0.583 0.572 1.29 -0.846 -0.857 -2.02 0.426 0.42969659666908 0.843020232430391 0.0675 0.0266 1053983 TimTec1_001191 COC(=O)C1CNc2ccccc2C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G04 compound treatment -0.364 -0.375 -0.85 0.1 0.0894 0.21 -0.041 -0.0373034033309196 -0.0731854149887414 -0.409 -0.4677 3082499 TimTec1_001192 COC(=O)C1=C(N)OC(=C(C#N)C1c2ccncc2)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G05 compound treatment 0.0 -0.0112 -0.03 -0.375 -0.386 -0.91 -0.052 -0.0483034033309196 -0.0947662760628537 -0.593 -0.6499 3209884 TimTec1_001193 CC1=CC(C)(C)CC(=S)N1c2cccc(F)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G06 compound treatment -0.4 -0.411 -0.93 0.143 0.132 0.31 -1.123 -1.11930340333092 -2.19595738609688 -1.6231 -0.6752 3082500 TimTec1_001194 NC1=C(C#N)C(=C(C#N)C(S1)c2cccs2)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G07 compound treatment -0.154 -0.165 -0.37 -0.222 -0.233 -0.55 -0.205 -0.20130340333092 -0.394936434639143 -0.7589 -0.9847 3209885 TimTec1_001195 O=C1CNC(=S)N1c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G08 compound treatment -0.4 -0.411 -0.93 -0.417 -0.428 -1.01 0.053 0.0566965966690804 0.111232852371855 -1.0516 -0.7663 1277858 TimTec1_001196 Cc1c2cc(sc2nc3c(O)cc(=O)[nH]c13)c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G09 compound treatment -0.067 -0.0782 -0.18 0.571 0.56 1.32 0.434 0.43769659666908 0.858715404120655 1.1552 0.7297 1296353 TimTec1_001197 CCOC(=O)c1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccncc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G10 compound treatment -0.071 -0.0822 -0.19 0.357 0.346 0.81 -0.095 -0.0913034033309196 -0.17912782389802 0.2602 0.3044 3209886 TimTec1_001198 OC(=O)c1c(SC(C#N)c2ccc(Cl)cc2)nc(cc1c3ccccc3)c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G11 compound treatment 0.571 0.56 1.26 0.154 0.143 0.34 0.398 0.40169659666908 0.788087131514469 1.3783 0.9035 1298662 TimTec1_001199 COC(=O)C1=C(C)NC(=C(C#N)C1c2ccc3OCCOc3c2)SCC(=O)c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G12 compound treatment -0.6 -0.611 -1.38 -0.643 -0.654 -1.54 -0.949 -0.94530340333092 -1.85458740183365 -2.7538 -0.9923 1652210 TimTec1_001200 COC(=O)C1=C(N)OC(=C(C1c2ccc(OC)c(OC)c2)C(=O)OC)CC#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G13 compound treatment 0.364 0.353 0.8 0.357 0.346 0.81 1.055 1.05869659666908 2.02368548744542 2.098 0.9035 1672888 TimTec1_001201 Oc1cc(=O)c2sc3nc(c4cccnc4)c5CCCCc5c3c2[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G14 compound treatment 0.188 0.177 0.4 0.077 0.0664 0.16 -0.714 -0.71030340333092 -1.39354173343216 -0.4842 -0.3322 1564023 TimTec1_001202 CC(C)c1ccc(cc1)C2C3CN(C)CC=C3C(C#N)(C#N)C(=C2C#N)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G15 compound treatment 0.25 0.239 0.54 0.333 0.322 0.76 0.753 0.75669659666908 1.48456037526991 1.6058 0.9166 3210009 TimTec1_001203 COC(=O)C1=CN2[C@@H](C#N)[C@H](c3cccnc3)C(C2C=C1)(C(=O)OC)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G16 compound treatment 0.167 0.156 0.35 0.4 0.389 0.92 0.536 0.53969659666908 1.05882884317151 1.343 0.9304 1397215 TimTec1_001204 CCNC(=O)c1sc(C)nc1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G17 compound treatment 0.154 0.143 0.32 0.2 0.189 0.45 0.578 0.58169659666908 1.1412284945454 1.102 0.87 3082503 TimTec1_001205 CSc1nc(SCC(=O)C(C)C)nc(N)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G18 compound treatment -0.621 -0.632 -1.42 0.56 0.549 1.29 0.376 0.37969659666908 0.744925409366244 0.3536 0.1714 1115621 TimTec1_001206 CC(=O)Nc1nc2ccccc2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G19 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.447 0.45069659666908 0.884220058117333 0.4816 0.5442 3210010 TimTec1_001207 NC1=C(C#N)C(c2ccc(Br)cc2)c3c(N1)c4ccccc4oc3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G20 compound treatment 0.071 0.0598 0.13 -0.308 -0.319 -0.75 0.014 0.0176965966690804 0.0347188903818202 -0.3348 -0.4392 1129886 TimTec1_001208 CC1(C)C(C(=O)Nc2ccccc2C#N)C1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G21 compound treatment 0.467 0.456 1.03 -0.357 -0.368 -0.86 0.244 0.24769659666908 0.485955076476896 0.3745 0.2622 1646804 TimTec1_001209 CC1=CC(=C(C#N)C(=S)C1CC(=O)c2cccs2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G22 compound treatment -0.357 -0.368 -0.83 -0.588 -0.599 -1.41 -1.245 -1.24130340333092 -2.4353087543734 -2.6982 -0.9199 1362352 TimTec1_001210 Cc1ccc(cc1)S(=O)(=O)N(CCO)c2cc3CCCCc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G23 mock treatment -0.187 -0.198 -0.45 0.0 -0.0106 -0.02 0.106 0.10969659666908 0.215213364819851 -0.148 -0.2981 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 G24 mock treatment -0.111 -0.122 -0.28 0.143 0.132 0.31 0.016 0.0196965966690804 0.0386426833043861 0.0432 0.1034 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H01 compound treatment -1.588 -1.6 -3.6 -2.176 -2.19 -5.14 -1.364 -1.36030340333092 -2.66877443326607 -6.5918 -0.9659 1120313 TimTec1_001211 Cn1c2C(=O)CCCCc2c3cc(ccc13)C4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H02 compound treatment 0.0 -0.0112 -0.03 -0.235 -0.246 -0.58 -0.349 -0.34530340333092 -0.677449525063887 -0.7392 -0.8299 3082508 TimTec1_001212 CC/1=NN(C(=O)\C1=C/c2c[nH]nc2c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H03 compound treatment 0.143 0.132 0.3 0.333 0.322 0.76 -0.081 -0.0773034033309196 -0.151661273440059 0.5219 0.6299 1013623 TimTec1_001213 NC(=O)c1nnn(Cc2ccccc2)c1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H04 compound treatment -0.067 -0.0782 -0.18 0.077 0.0664 0.16 -0.379 -0.37530340333092 -0.736306418902375 -0.4366 -0.5648 3210011 TimTec1_001214 FC(F)(F)c1cc(oc(=S)c1C#N)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H05 compound treatment 0.429 0.418 0.94 0.692 0.681 1.6 0.607 0.61069659666908 1.1981234919226 2.161 0.977 1733044 TimTec1_001215 NC(=O)c1ccc(nc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H06 compound treatment -0.071 -0.0822 -0.19 0.429 0.418 0.98 0.179 0.18269659666908 0.358431806493505 0.6683 0.6282 1733896 TimTec1_001216 O=C(NCCC(c1ccccc1)c2ccccc2)c3cc4ccccc4c(=O)o3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H07 compound treatment 0.071 0.0598 0.13 0.231 0.22 0.52 0.289 0.29269659666908 0.574240417234628 0.7088 0.9025 1785401 TimTec1_001217 Clc1c(NCC2CCCO2)cn[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H08 compound treatment 0.2 0.189 0.43 0.267 0.256 0.6 0.491 0.49469659666908 0.970543502413782 1.1543 0.9466 3210012 TimTec1_001218 Cc1cc(C)c(C(=O)N2Cc3ccccc3N=C2S)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H09 compound treatment -0.062 -0.0732 -0.16 -0.25 -0.261 -0.61 0.426 0.42969659666908 0.843020232430391 0.0376 0.0356 1181388 TimTec1_001219 O=C(Nc1ccccc1)C(=C2CCCC2)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H10 compound treatment 2.591 2.58 3.33 2.842 2.83 3.58 3.094 3.09769659666908 3.07144617401107 5.7593 0.9981 1174029 TimTec1_001220 C(N1CCN(Cc2ccccc2)C1c3ccco3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H11 compound treatment 0.125 0.114 0.26 0.133 0.122 0.29 0.164 0.16769659666908 0.329003359574261 0.5043 0.9949 1687568 TimTec1_001221 O=C(Nc1ccccc1C(=O)Nc2ccccc2)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H12 compound treatment -0.929 -0.94 -2.12 -0.286 -0.297 -0.7 -0.353 -0.34930340333092 -0.685297110909018 -2.022 -0.8663 1393827 TimTec1_001222 CCc1ccc(cc1)C(=O)CC2OC(=O)c3c2ccc(OC)c3OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H13 compound treatment -1.111 -1.12 -2.53 -0.75 -0.761 -1.79 1.081 1.08469659666908 2.04854070026743 -1.3107 -0.3529 1145002 TimTec1_001223 CCC(=O)Nc1sc2CCCCCc2c1C(=O)N3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H14 compound treatment 0.625 0.614 1.38 0.526 0.515 1.21 0.656 0.65969659666908 1.29425641852547 2.2461 0.9986 3210013 TimTec1_001224 Clc1ccc(SC2CC(=O)N(C2=O)c3ccc(Br)cc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H15 compound treatment -1.0 -1.01 -2.28 -1.312 -1.32 -3.11 -1.226 -1.22230340333092 -2.39803272160902 -4.4968 -0.9901 1022241 TimTec1_001225 O=C1CCN(N1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H16 compound treatment 0.067 0.0558 0.13 0.071 0.0604 0.14 0.268 0.27169659666908 0.533040591547687 0.4625 0.8173 3082550 TimTec1_001226 CC(C)(C)c1ccc(cc1)N2C(=O)CCC2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H17 compound treatment -0.077 -0.0882 -0.2 0.231 0.22 0.52 0.25 0.25369659666908 0.497726455244594 0.472 0.6329 3210014 TimTec1_001227 N/N=C/1\CCCc2c1[nH]c3ccc(cc23)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H18 compound treatment 0.286 0.275 0.62 0.308 0.297 0.7 -0.024 -0.0203034033309196 -0.0398331751469314 0.7386 0.7897 1154220 TimTec1_001228 Cc1n[nH]c2oc(=O)c(Cc3cccc(C)c3)c(C)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H19 compound treatment -0.059 -0.0702 -0.16 -0.286 -0.297 -0.7 0.016 0.0196965966690804 0.0386426833043861 -0.4718 -0.6586 1503917 TimTec1_001229 Clc1ccc(cc1)C(=O)c2oc3ccccc3c2c4cnn(c4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H20 compound treatment 0.353 0.342 0.77 0.375 0.364 0.86 0.274 0.27769659666908 0.544811970315385 1.2543 0.9839 1445779 TimTec1_001230 Fc1ccc(CSc2nc3ccccc3c(=O)n2c4ccccc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H21 compound treatment 0.067 0.0558 0.13 -1.538 -1.55 -3.64 0.415 0.41869659666908 0.821439371356279 -1.5564 -0.4165 1530713 TimTec1_001231 O=C(NCCc1ccc(cc1)S(=O)(=O)N2CCCC2)c3cccc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H22 compound treatment -0.4 -0.411 -0.93 -0.882 -0.893 -2.1 -0.367 -0.36330340333092 -0.71276366136698 -2.1589 -0.8983 3082554 TimTec1_001232 FC(F)(F)C1=Nc2ccccc2N(C1)c3ccc(Cl)c(Cl)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H23 mock treatment -0.067 -0.0782 -0.18 0.071 0.0604 0.14 0.023 0.0266965966690804 0.0523759585333667 0.0106 0.0455 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 H24 mock treatment 0.133 0.122 0.27 0.143 0.132 0.31 0.234 0.23769659666908 0.466336111864067 0.6076 0.9731 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I01 compound treatment 0.462 0.451 1.02 0.273 0.262 0.62 0.574 0.57769659666908 1.13338090870027 1.5975 0.9725 1641212 TimTec1_001233 Cc1cc(C)c(C#N)c(SCC(=O)N2CCCCC2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I02 compound treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 -0.209 -0.20530340333092 -0.402784020484275 -0.3742 -0.814 1202800 TimTec1_001234 CC1=C(C#N)C(C(=C(N)O1)C(=O)OCc2ccccc2)c3cc(F)ccc3F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I03 compound treatment -2.545 -2.56 -5.76 -3.556 -3.57 -8.39 -2.944 -2.94030340333092 -5.76857084209311 -11.5012 -0.9831 1249954 TimTec1_001235 CC(C)c1ccc(C)cc1OCc2ccc(N)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I04 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 -0.153 -0.14930340333092 -0.292917818652431 -0.4154 -0.8345 3210015 TimTec1_001236 COc1cc(OCCN2CCOCC2)ccc1C3C(=C(N)Oc4[nH]c(nc34)C(F)(F)F)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I05 compound treatment 0.308 0.297 0.67 0.16 0.149 0.35 0.246 0.24969659666908 0.489878869399462 0.8721 0.9682 3082557 TimTec1_001237 CC(C)c1ccc(cc1)N2C(=CC(C)(C)NC2=S)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I06 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.199 0.20269659666908 0.397669735719164 0.4723 0.7901 1171191 TimTec1_001238 CCCc1n[nH]c2N(C(=C(C#N)C(c3c(C)onc3Cl)c12)N)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I07 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.256 0.25969659666908 0.509497834012292 0.2652 0.5193 1003607 TimTec1_001239 OC(=O)c1cc(nc2ccccc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I08 compound treatment -0.333 -0.344 -0.78 -1.0 -1.01 -2.38 -1.356 -1.35230340333092 -2.65307926157581 -3.3522 -0.9195 1696034 TimTec1_001240 CC(C)OC(=O)c1cc(N)c2c(c(sc2n1)c3cccs3)c4ccc(F)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I09 compound treatment -0.077 -0.0882 -0.2 -0.1 -0.111 -0.26 -0.154 -0.15030340333092 -0.294879715113714 -0.4352 -0.9877 3082561 TimTec1_001241 NC(=O)COc1ccc(cc1)C2C(=C(N)Oc3[nH]c(nc23)c4ccccc4)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I10 compound treatment -0.6 -0.611 -1.38 -0.8 -0.811 -1.91 0.256 0.25969659666908 0.509497834012292 -1.6021 -0.6656 1275672 TimTec1_001242 CC(C)(C)c1cc(c2cccs2)c(C#N)c(SCC(=O)Oc3ccccc3)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I11 compound treatment 0.455 0.444 1.0 0.214 0.203 0.48 0.436 0.43969659666908 0.862639197043221 1.3519 0.9622 1564906 TimTec1_001243 COCc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccccc3COc4ccc(Cl)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I12 compound treatment 0.231 0.22 0.5 0.333 0.322 0.76 0.324 0.32769659666908 0.642906793379531 1.0952 0.9858 1280361 TimTec1_001244 CC(C)(C)c1nc2C(C(=C(N)Nc2o1)C(=O)N)c3ccc(OCC#N)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I13 compound treatment -0.286 -0.297 -0.67 -0.167 -0.178 -0.42 -0.645 -0.64130340333092 -1.25817087760364 -1.3543 -0.9118 1705544 TimTec1_001245 CC(C)c1ccc(cc1)C2C(=C(N)Oc3[nH]c(C)nc23)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I14 compound treatment 0.071 0.0598 0.13 0.091 0.0804 0.19 0.142 0.14569659666908 0.285841637426036 0.3521 0.9559 1235982 TimTec1_001246 CC1=C(OC(=C(C#N)C1c2ccc(F)cc2)N)C(=O)OCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I15 compound treatment 0.25 0.239 0.54 0.1 0.0894 0.21 0.545 0.54869659666908 1.07648591132306 1.0538 0.8624 1422848 TimTec1_001247 COC(=O)C1=C(C)Oc2oc(C)cc(=O)c2C1c3cccnc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I16 compound treatment -0.273 -0.284 -0.64 -0.111 -0.122 -0.29 -0.319 -0.31530340333092 -0.618592631225399 -0.8921 -0.9538 1729172 TimTec1_001248 Nc1sc(NCC=C)c(C(=O)c2ccc(Br)s2)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I17 compound treatment -0.273 -0.284 -0.64 -0.156 -0.167 -0.39 -0.288 -0.28430340333092 -0.557773840925627 -0.9181 -0.9815 1693885 TimTec1_001249 CCCc1nc2C(C(=C(N)Oc2o1)C#N)c3cccc(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I18 compound treatment 0.143 0.132 0.3 0.0 -0.0106 -0.02 0.128 0.13169659666908 0.258375086968075 0.3064 0.7765 1371394 TimTec1_001250 Clc1ccccc1C(=O)NC(c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I19 compound treatment -0.667 -0.678 -1.53 -0.7 -0.711 -1.67 -0.767 -0.76330340333092 -1.49752224588016 -2.7123 -0.9988 3210016 TimTec1_001251 CC1=C(C#N)C(C2=C(O1)C(=O)CCC2)c3ccccc3C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I20 compound treatment 0.417 0.406 0.91 0.0 -0.0106 -0.02 -0.142 -0.13830340333092 -0.271336957578318 0.3571 0.3741 3082567 TimTec1_001252 CC1(C)C(C(=O)Nc2nccs2)C1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I21 compound treatment 0.364 0.353 0.8 0.0 -0.0106 -0.02 -0.035 -0.0313034033309196 -0.0614140362210438 0.4093 0.5129 3210017 TimTec1_001253 COCCC(=O)C1=CSC2=C(C1c3ccncc3)C(=O)CC(C)(C)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I22 compound treatment -0.231 -0.242 -0.55 0.1 0.0894 0.21 0.137 0.14069659666908 0.276032155119622 -0.0343 -0.0531 3082601 TimTec1_001254 O=c1n2CCCc2nc3scc(c4ccccc4)c13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I23 mock treatment 0.091 0.0798 0.18 -0.071 -0.0816 -0.19 0.009 0.0126965966690804 0.0249094080754055 0.0075 0.0282 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 I24 mock treatment 0.077 0.0658 0.15 0.083 0.0724 0.17 -0.081 -0.0773034033309196 -0.151661273440059 0.0965 0.3545 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J01 compound treatment 0.19 0.179 0.4 -0.111 -0.122 -0.29 0.098 0.10169659666908 0.199518193129587 0.1828 0.3429 1686618 TimTec1_001255 COC(=O)C1(CC2(CC3(CC(C1)(C(=O)OC)C2=O)C(=O)OC)C(=O)OC)C3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J02 compound treatment 0.071 0.0598 0.13 -0.636 -0.647 -1.52 -0.596 -0.59230340333092 -1.16203795100077 -1.4712 -0.7667 3210018 TimTec1_001256 CCOc1cc(/C=C\2/SC(=N)N(C2=O)c3nccs3)ccc1OCCN4CCOCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J03 compound treatment 0.167 0.156 0.35 -1.182 -1.19 -2.81 0.562 0.56569659666908 1.10983815116487 -0.7762 -0.2556 1190635 TimTec1_001257 CC1OC(NC(=O)c2ccccc2F)C(NC(=O)c3ccccc3F)OC1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J04 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.839 0.84269659666908 1.65328347094025 1.1973 0.6991 1013629 TimTec1_001258 OC(=O)c1cc(Cc2ccc(O)c(c2)C(=O)O)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J05 compound treatment -0.2 -0.211 -0.48 0.0 -0.0106 -0.02 -0.346 -0.34230340333092 -0.671563835680038 -0.6769 -0.822 3082606 TimTec1_001259 Clc1ccc(OCCCC(=O)Nc2ccc3OCCOc3c2)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J06 compound treatment -0.034 -0.0452 -0.1 -0.077 -0.0876 -0.21 0.057 0.0606965966690804 0.119080438216987 -0.109 -0.4211 3210135 TimTec1_001260 N/C(=N/C#N)/c1sc2nc3CCCCCc3cc2c1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J07 compound treatment -0.111 -0.122 -0.28 -0.2 -0.211 -0.5 -0.133 -0.12930340333092 -0.253679889426772 -0.5915 -0.9525 3082608 TimTec1_001261 CN(C)CCNc1cn[nH]c(=O)c1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J08 compound treatment 0.1 0.0888 0.2 0.0 -0.0106 -0.02 0.195 0.19869659666908 0.389822149874032 0.3263 0.7434 3210136 TimTec1_001262 CS(=O)(=O)NCCOc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J09 compound treatment -0.25 -0.261 -0.59 -0.4 -0.411 -0.97 0.135 0.13869659666908 0.272108362197056 -0.7404 -0.6364 1582682 TimTec1_001263 OC(=O)c1ccccc1NC(=O)c2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J10 compound treatment 0.313 0.302 0.68 0.0 -0.0106 -0.02 -0.146 -0.14230340333092 -0.27918454342345 0.2172 0.2952 1203455 TimTec1_001264 Nc1ccc(cc1)C(=O)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J11 compound treatment 0.1 0.0888 0.2 0.5 0.489 1.15 0.088 0.0916965966690804 0.179899228516758 0.8842 0.7478 1327302 TimTec1_001265 Cc1ccccc1NC(=O)c2ccccc2NC(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J12 compound treatment 0.533 0.522 1.18 0.706 0.695 1.64 -0.619 -0.61530340333092 -1.20716156961028 0.9267 0.3945 1350742 TimTec1_001266 OC(=O)c1cc(C(=O)O)c2cccc(Cl)c2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J13 compound treatment -0.9 -0.911 -2.05 -0.833 -0.844 -1.98 -0.834 -0.83030340333092 -1.62896930878611 -3.272 -0.9952 1127240 TimTec1_001267 CNC(=O)c1c(N)sc2CCCCCc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J14 compound treatment 0.385 0.374 0.84 0.273 0.262 0.62 0.107 0.11069659666908 0.217175261281134 0.9683 0.9076 3210137 TimTec1_001268 CC(C)(C)c1ccc(cc1)C(=O)CC(N2CCCCC2)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J15 compound treatment 0.0 -0.0112 -0.03 0.333 0.322 0.76 -0.011 -0.00730340333091962 -0.0143285211502532 0.4151 0.5469 1913738 TimTec1_001269 Oc1ccc(/C=N/c2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J16 compound treatment 0.083 0.0718 0.16 -0.1 -0.111 -0.26 0.14 0.14369659666908 0.281917844503471 0.106 0.2547 1404011 TimTec1_001270 O=C(Cc1ccccc1)Oc2ccc(cc2)C3SCCS3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J17 compound treatment -0.769 -0.78 -1.76 -0.583 -0.594 -1.4 -1.468 -1.46430340333092 -2.8728116652395 -3.4801 -0.9544 1230646 TimTec1_001271 C1CCC(CC1)c2ccc3c(c2)c4CCCc5nccn3c45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J18 compound treatment 0.143 0.132 0.3 0.273 0.262 0.62 0.035 0.0386965966690804 0.075918716068762 0.5718 0.8295 3210138 TimTec1_001272 Clc1ccc(CSC2CC(=O)N(C2=O)c3ccc(Br)cc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J19 compound treatment 0.5 0.489 1.1 0.6 0.589 1.39 0.766 0.76969659666908 1.51006502926659 2.3085 0.9919 1613380 TimTec1_001273 CN1C(=O)COc2ccc(cc12)C(=O)c3ccccc3C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J20 compound treatment 0.091 0.0798 0.18 -0.667 -0.678 -1.59 0.299 0.30269659666908 0.593859381847458 -0.4735 -0.2768 1384728 TimTec1_001274 COc1ccc(NCC(C#N)C(=O)NCc2ccc(Cl)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J21 compound treatment -0.1 -0.111 -0.25 0.1 0.0894 0.21 -0.151 -0.14730340333092 -0.288994025729865 -0.1901 -0.4354 3210139 TimTec1_001275 COc1ccc(CCNC(=N)Nc2nc(C)cc(C)n2)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J22 compound treatment 0.455 0.444 1.0 0.0 -0.0106 -0.02 0.45 0.45369659666908 0.890105747501182 1.0771 0.8042 3082616 TimTec1_001276 SC1=Nc2ccccc2CN1C(=O)c3ccc(Br)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J23 mock treatment 0.071 0.0598 0.13 -0.1 -0.111 -0.26 0.229 0.23269659666908 0.456526629557652 0.1912 0.3525 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 J24 mock treatment 0.071 0.0598 0.13 0.467 0.456 1.07 0.099 0.10269659666908 0.20148008959087 0.8141 0.7396 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K01 compound treatment 0.083 0.0718 0.16 0.278 0.267 0.63 -0.016 -0.0123034033309196 -0.0241380034566679 0.4427 0.6811 3210140 TimTec1_001277 N=c1sc(C(=O)c2ccccc2)c3scc(c4ccccc4)n13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K02 compound treatment -0.125 -0.136 -0.31 0.533 0.522 1.23 -0.27 -0.26630340333092 -0.522459704622535 0.2307 0.1684 1261528 TimTec1_001278 COc1cc(OC)cc(c1)C2C(=C(N)OC(=C2C#N)N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K03 compound treatment 0.167 0.156 0.35 -0.846 -0.857 -2.02 0.787 0.79069659666908 1.55126485495353 -0.065 -0.0253 1566998 TimTec1_001279 COc1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K04 compound treatment -0.462 -0.473 -1.07 -0.2 -0.211 -0.5 -1.202 -1.19830340333092 -2.35094720653823 -2.2591 -0.8594 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K05 compound treatment 0.357 0.346 0.78 1.0 0.989 2.33 0.92 0.92369659666908 1.81219708430416 2.8402 0.9309 1004876 TimTec1_001281 OC(=O)c1cc(=O)cc(o1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K06 compound treatment 0.3 0.289 0.65 0.2 0.189 0.45 -0.591 -0.58730340333092 -1.15222846869436 -0.0321 -0.023 3082619 TimTec1_001282 Cc1nc(/C=C(/N)\C#N)cn1c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K07 compound treatment -0.091 -0.102 -0.23 0.462 0.451 1.06 0.442 0.44569659666908 0.874410575810918 0.985 0.7062 1429878 TimTec1_001283 COc1ccc2CCC(CC3(O)C(=O)Nc4ccccc43)C(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K08 compound treatment -0.071 -0.0822 -0.19 -0.333 -0.344 -0.81 -0.187 -0.18330340333092 -0.359622298336051 -0.7812 -0.8643 1203304 TimTec1_001284 Cc1sc2nc(cc(N)c2c1C)C(=O)Oc3ccc(F)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K09 compound treatment -0.333 -0.344 -0.78 -0.333 -0.344 -0.81 -0.242 -0.23830340333092 -0.467526603706612 -1.1845 -0.9757 3210142 TimTec1_001285 NC(=S)/C(=C\Nc1ccccc1C#N)/C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K10 compound treatment 0.154 0.143 0.32 -0.667 -0.678 -1.59 -0.025 -0.0213034033309196 -0.0417950716082144 -0.7586 -0.4663 1195774 TimTec1_001286 CC(C)c1ccc(cc1)C2C(=C(Oc3[nH]c(C)nc23)C#N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K11 compound treatment -0.733 -0.744 -1.68 -0.615 -0.626 -1.47 -1.019 -1.01530340333092 -1.99192015412346 -2.9682 -0.9923 1673016 TimTec1_001287 COc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccc(OC(C)C)c(OC)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K12 compound treatment -0.053 -0.0642 -0.14 -0.429 -0.44 -1.03 -0.621 -0.61730340333092 -1.21108536253285 -1.3798 -0.8629 1572307 TimTec1_001288 CCCN1CC=C2C(C#N)(C#N)C(=C(C#N)C(c3ccc(OCC(=O)N)cc3)C2(C)C1)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K13 compound treatment 0.533 0.522 1.18 0.375 0.364 0.86 0.136 0.13969659666908 0.274070258658339 1.3323 0.8995 1290293 TimTec1_001289 Cc1nc2c(OC(=C(C#N)C32CCC(CC3)c4ccccc4)N)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K14 compound treatment -0.133 -0.144 -0.32 0.333 0.322 0.76 -0.241 -0.23730340333092 -0.465564707245329 -0.0185 -0.0195 1495492 TimTec1_001290 CC(C)N1CC=C2C(C1)C(C(=C(N)C2(C#N)C#N)C#N)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K15 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.071 -0.0673034033309196 -0.13204230882723 -0.2132 -0.8485 1213258 TimTec1_001291 CCOC(=O)C(C#N)C(c1[nH]c(C)nc1O)c2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K16 compound treatment -0.167 -0.178 -0.4 -0.4 -0.411 -0.97 -0.749 -0.74530340333092 -1.46220810957706 -1.6337 -0.9087 1320005 TimTec1_001292 CCCc1cc(ccc1OC(C)C)C2C(=C(N)Nc3oc(OC)nc23)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K17 compound treatment -0.2 -0.211 -0.48 -0.182 -0.193 -0.45 -0.014 -0.0103034033309196 -0.0202142105341021 -0.5481 -0.8336 1432035 TimTec1_001293 CC1(C)CC(=O)C2=C(C1)N(Cc3ccccc3)C(=C(C#N)C42CCOCC4)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K18 compound treatment 0.143 0.132 0.3 -0.087 -0.0976 -0.23 0.547 0.55069659666908 1.08040970424563 0.6628 0.5795 1488829 TimTec1_001294 Clc1cccc(c1)C(=O)N(Cc2ccccc2)Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K19 compound treatment -0.083 -0.0942 -0.21 0.083 0.0724 0.17 0.319 0.32269659666908 0.633097311073117 0.3413 0.4953 3210143 TimTec1_001295 Fc1ccc(cc1)C(=O)[C@@H]2[C@@H](C#N)[C@@](C#N)([C@@H]3N2C=Cc4ccccc34)C(=O)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K20 compound treatment 0.462 0.451 1.02 -0.312 -0.323 -0.76 0.16 0.16369659666908 0.321155773729129 0.334 0.2553 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K21 compound treatment 0.059 0.0478 0.11 -0.667 -0.678 -1.59 0.273 0.27669659666908 0.542850073854102 -0.5446 -0.3228 1142263 TimTec1_001297 COC(=O)C1=C(C)SC(=C(C#N)C1c2ccc(OC(C)C)c(OC)c2)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K22 compound treatment -0.615 -0.626 -1.41 0.125 0.114 0.27 -0.951 -0.94730340333092 -1.85851119475622 -1.7325 -0.7375 1427516 TimTec1_001298 O=C(N1CN(Cc2c3CCCCc3sc12)C4CCCCC4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K23 mock treatment 0.071 0.0598 0.13 -0.083 -0.0936 -0.22 -0.064 -0.0603034033309196 -0.118309033598249 -0.1176 -0.4139 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 K24 mock treatment 0.125 0.114 0.26 -0.071 -0.0816 -0.19 -0.101 -0.0973034033309196 -0.190899202665718 -0.0729 -0.1954 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L01 compound treatment 0.263 0.252 0.57 -0.467 -0.478 -1.12 -0.043 -0.0393034033309196 -0.0771092079113073 -0.3655 -0.2898 1725268 TimTec1_001299 CCc1cc2c(=O)c(coc2cc1OC(=O)C)c3ccn(n3)C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L02 compound treatment -1.0 -1.01 -2.28 -1.167 -1.18 -2.77 -2.488 -2.48430340333092 -4.87394605574809 -5.7293 -0.9467 3082669 TimTec1_001300 N=C1S/C(=C/c2ccco2)/C(=O)N1c3nccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L03 compound treatment 0.4 0.389 0.88 0.45 0.439 1.03 0.346 0.34969659666908 0.686068515527756 1.4989 0.9868 1704974 TimTec1_001301 COC1C(OC)N(CCN1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L04 compound treatment 0.643 0.632 1.42 0.722 0.711 1.67 1.265 1.26869659666908 2.20938606291285 3.0641 0.9833 1126229 TimTec1_001302 CC(C)(C)c1cc(O)cc(c1CN2CCN(CCN)CC2)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L05 compound treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 0.073 0.0766965966690804 0.150470781597514 -0.0344 -0.1435 3210144 TimTec1_001303 O=C1CN2C(=C1c3nc4ccccc4c(=O)[nH]3)NC(=O)c5ccccc25 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L06 compound treatment 0.19 0.179 0.4 -0.077 -0.0876 -0.21 -0.169 -0.16530340333092 -0.324308162032958 -0.0735 -0.1319 1508923 TimTec1_001304 CN1CCC2(CC1)C(=C(N)Oc3n[nH]c(C(=O)OC(C)(C)C)c32)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L07 compound treatment 0.158 0.147 0.33 0.188 0.177 0.42 0.141 0.14469659666908 0.283879740964753 0.5959 0.9873 1206601 TimTec1_001305 O=c1[nH]nc(c2ccccc2)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L08 compound treatment -0.133 -0.144 -0.32 -0.133 -0.144 -0.34 0.094 0.0976965966690804 0.191670607284455 -0.272 -0.5371 3210145 TimTec1_001306 COC(=O)c1ccc2ccccc2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L09 compound treatment -0.429 -0.44 -0.99 -0.333 -0.344 -0.81 -1.172 -1.16830340333092 -2.29209031269975 -2.3628 -0.9001 1306892 TimTec1_001307 OC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc3CCCCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L10 compound treatment 1.692 1.68 2.85 1.071 1.06 2.41 1.833 1.83669659666908 2.58391693727789 4.5313 0.9976 1170047 TimTec1_001308 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L11 compound treatment -0.071 -0.0822 -0.19 0.071 0.0604 0.14 0.019 0.0226965966690804 0.0445283726882349 8.0E-4 0.0035 1153508 TimTec1_001309 CCc1nc2ccccc2c(=O)n1c3ccc(OC)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L12 compound treatment -0.4 -0.411 -0.93 -0.25 -0.261 -0.61 -0.289 -0.28530340333092 -0.55973573738691 -1.2122 -0.9743 1500311 TimTec1_001310 OC(=O)c1cc(O)nc2c(Cl)cccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L13 compound treatment 0.059 0.0478 0.11 -0.133 -0.144 -0.34 0.307 0.31069659666908 0.609554553537721 0.2192 0.3108 1714700 TimTec1_001311 CCOc1ccc(NC(=O)C(=C2CCCCCC2)C#N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L14 compound treatment -0.062 -0.0732 -0.16 -0.4 -0.411 -0.97 -0.158 -0.15430340333092 -0.302727300958845 -0.8277 -0.807 3210146 TimTec1_001312 CN1CCN(CC1)C(CC(=O)c2ccc(C)cc2)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L15 compound treatment 0.222 0.211 0.48 0.588 0.577 1.36 0.356 0.35969659666908 0.705687480140585 1.466 0.9147 3082677 TimTec1_001313 C/C(=C/c1ccccc1)/C=N/c2c(C)n(C)n(c3ccccc3)c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L16 compound treatment 0.067 0.0558 0.13 0.389 0.378 0.89 -1.321 -1.31730340333092 -2.5844128854309 -0.9055 -0.3309 3210147 TimTec1_001314 Clc1ccccc1C(=O)Oc2ccc(cc2)C3SCCS3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L17 compound treatment 0.286 0.275 0.62 0.0 -0.0106 -0.02 -0.006 -0.00230340333091962 -0.00451903884383854 0.3407 0.5495 3082679 TimTec1_001315 Clc1nsnc1N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L18 compound treatment -0.029 -0.0402 -0.09 -0.077 -0.0876 -0.21 0.727 0.73069659666908 1.43355106727656 0.6564 0.4524 1080207 TimTec1_001316 CCn1c(=O)c2ccccc2[nH]c1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L19 compound treatment 0.118 0.107 0.24 0.133 0.122 0.29 -0.139 -0.13530340333092 -0.26545126819447 0.152 0.3307 1587528 TimTec1_001317 Clc1nc2ccccc2n3c(nnc13)c4coc5ccccc5c4=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L20 compound treatment 0.357 0.346 0.78 0.143 0.132 0.31 0.45 0.45369659666908 0.890105747501182 1.1438 0.9349 3082732 TimTec1_001318 OC(=O)C(CC(=O)c1ccc(Cl)cc1)Sc2ccc(Br)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L21 compound treatment -1.143 -1.15 -2.6 -0.846 -0.857 -2.02 -0.525 -0.52130340333092 -1.02274330224968 -3.2559 -0.9448 3210266 TimTec1_001319 N#Cc1c(SC2CCCC2)nsc1SC3CCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L22 compound treatment 0.154 0.143 0.32 0.231 0.22 0.52 0.11 0.11369659666908 0.223060950664982 0.614 0.9449 3210267 TimTec1_001320 Cc1n(C)c(c[n+]1c2c3CCCCCn3n(c4ccccc4)c2=O)c5ccc(C)cc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L23 mock treatment -0.2 -0.211 -0.48 -0.5 -0.511 -1.2 -0.531 -0.52730340333092 -1.03451468101738 -1.5656 -0.9459 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 L24 mock treatment 0.143 0.132 0.3 0.267 0.256 0.6 -0.303 -0.29930340333092 -0.587202287844872 0.1808 0.2025 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M01 compound treatment 0.154 0.143 0.32 0.083 0.0724 0.17 0.022 0.0256965966690804 0.0504140620720838 0.3133 0.8521 3082736 TimTec1_001321 Cc1ccc(cc1)S(=O)(=O)N2CCC(=C(O)c3ccccc23)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M02 compound treatment 0.5 0.489 1.1 0.545 0.534 1.26 0.575 0.57869659666908 1.13534280516155 2.0175 0.9984 3210268 TimTec1_001322 Cc1nc2C(C(=C(N)N(c2o1)c3ccccc3)C#N)c4c(C)n(nc4Cl)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M03 compound treatment -0.8 -0.811 -1.83 -0.625 -0.636 -1.5 -1.093 -1.08930340333092 -2.13710049225839 -3.1527 -0.9898 3082738 TimTec1_001323 Nc1cc(ccc1Oc2ccc(cc2)C3CCCCC3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M04 compound treatment -0.091 -0.102 -0.23 0.3 0.289 0.68 0.937 0.94069659666908 1.84554932414597 1.3257 0.6693 1129265 TimTec1_001324 OC(=O)c1c(SCc2ccc(C#N)cc2)nc(c3cccs3)c4CCCCc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M05 compound treatment -0.182 -0.193 -0.44 -0.08 -0.0906 -0.21 -0.031 -0.0273034033309196 -0.053566450375912 -0.4053 -0.8311 1016658 TimTec1_001325 C[N+](C)(C)CCOC(=O)c1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M06 compound treatment 0.067 0.0558 0.13 0.2 0.189 0.45 0.32 0.32369659666908 0.6350592075344 0.6966 0.8863 1533994 TimTec1_001326 NC1=C(C#N)C(c2c(noc2N1)c3cccc(O)c3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M07 compound treatment -0.455 -0.466 -1.05 -0.3 -0.311 -0.73 -0.271 -0.26730340333092 -0.524421601083817 -1.3313 -0.9625 1273967 TimTec1_001327 CCOc1ccc2nc(SCC(=O)c3cccs3)sc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M08 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.128 0.13169659666908 0.258375086968075 0.3919 0.7599 1285313 TimTec1_001328 CC(C)(C)C1CCC2(CC1)C(C#N)C2(C#N)C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M09 compound treatment 0.045 0.0338 0.08 -0.111 -0.122 -0.29 -0.236 -0.23230340333092 -0.455755224938915 -0.3842 -0.707 1588817 TimTec1_001329 CNc1sc(C(=O)CC=C)c(N)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M10 compound treatment 0.083 0.0718 0.16 -0.1 -0.111 -0.26 -0.155 -0.15130340333092 -0.296841611574997 -0.2281 -0.5347 1441689 TimTec1_001330 CCOC(=O)c1nc2C(C(=C(N)Nc2o1)C#N)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M11 compound treatment -0.182 -0.193 -0.44 -0.1 -0.111 -0.26 0.015 0.0186965966690804 0.0366807868431032 -0.3804 -0.748 1280958 TimTec1_001331 CCOc1ccc(cc1OC)C2C=C(N)Oc3[nH]c(COC)nc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M12 compound treatment 0.5 0.489 1.1 0.5 0.489 1.15 0.449 0.45269659666908 0.888143851039899 1.8136 0.9941 1479215 TimTec1_001332 CCc1ccc(cc1)N2C(=C(C#N)C(c3c(C)noc23)c4cccc(Cl)c4)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M13 compound treatment 0.154 0.143 0.32 -0.083 -0.0936 -0.22 -0.285 -0.28130340333092 -0.551888151541779 -0.2599 -0.3845 3082744 TimTec1_001333 N#C/C=C/N(C#N)c1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M14 compound treatment 0.308 0.297 0.67 0.3 0.289 0.68 0.587 0.59069659666908 1.15888556269694 1.4485 0.9647 1118063 TimTec1_001334 CCOC(=O)C1C(=C(OC(=C1C#N)N)c2ccc(Cl)cc2)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M15 compound treatment 0.286 0.275 0.62 0.182 0.171 0.4 0.293 0.29669659666908 0.58208800307976 0.9265 0.9848 3082746 TimTec1_001335 CCOC(=O)N1CCC2(CC1)C(=C(C)Nc3oc(C)nc32)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M16 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.079 0.0826965966690804 0.162242160365211 0.1832 0.7521 3210269 TimTec1_001336 CCCc1nc2c(o1)N(C(=O)OCC)C(=C(C#N)C32CCNCC3)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M17 compound treatment -0.091 -0.102 -0.23 0.231 0.22 0.52 0.167 0.17069659666908 0.33488904895811 0.3598 0.546 1631479 TimTec1_001337 CC(C)N1C(=C(C#N)C2(CCNCC2)C(C#N)C1=O)S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M18 compound treatment 0.063 0.0518 0.12 0.0 -0.0106 -0.02 0.036 0.0396965966690804 0.0778806125300449 0.098 0.6876 3210270 TimTec1_001338 CCN(CC)C(=O)c1cccc(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M19 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.561 0.56469659666908 1.10787625470359 0.7465 0.6619 1388678 TimTec1_001339 COc1cc(ccc1OCCN2CCOCC2)C3C(=C(C)Nc4oc(C)nc34)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M20 compound treatment -0.214 -0.225 -0.51 0.0 -0.0106 -0.02 -0.243 -0.23930340333092 -0.469488500167895 -0.5785 -0.8361 3082750 TimTec1_001340 CCOC(=O)c1oc2ccc(/C=N\C(C)(C)C)c(Cl)c2c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M21 compound treatment -0.19 -0.201 -0.45 -0.1 -0.111 -0.26 -0.089 -0.0853034033309196 -0.167356445130322 -0.5086 -0.9266 3210271 TimTec1_001341 COC(=O)C1=C(OC(=C(C#N)C1c2ccccc2c3ccccc3)C)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M22 compound treatment 0.75 0.739 1.67 0.9 0.889 2.09 1.539 1.54269659666908 2.4090632792567 3.5604 0.9892 1636367 TimTec1_001342 CCCCN1COc2ccc(CCNC(=O)c3ccc(Cl)cc3)cc2C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M23 mock treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 0.092 0.0956965966690804 0.18774681436189 -0.0389 -0.1306 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 M24 mock treatment 0.0 -0.0112 -0.03 0.167 0.156 0.37 -0.019 -0.0153034033309196 -0.0300236928405167 0.1806 0.488 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N01 compound treatment 0.429 0.418 0.94 0.308 0.297 0.7 0.454 0.45769659666908 0.897953333346314 1.4661 0.9923 3210272 TimTec1_001343 CCc1cc2c(=O)c3c(cn4ccccc34)oc2cc1OC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N02 compound treatment 0.357 0.346 0.78 -0.091 -0.102 -0.24 0.18 0.18369659666908 0.360393702954788 0.5202 0.5835 3082752 TimTec1_001344 Nc1nonc1N2C(=N)S/C(=C/c3ccccc3)/C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N03 compound treatment 0.167 0.156 0.35 0.545 0.534 1.26 0.311 0.31469659666908 0.617402139382853 1.2851 0.89 1211420 TimTec1_001345 COc1ccc(cc1)C(=O)N2c3ccccc3CCc4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N04 compound treatment -0.3 -0.311 -0.7 -0.444 -0.455 -1.07 -0.246 -0.24230340333092 -0.475374189551744 -1.2968 -0.9505 1688649 TimTec1_001346 CC(=O)Nc1[nH]c2CCCCCc2c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N05 compound treatment 0.0 -0.0112 -0.03 -0.091 -0.102 -0.24 0.093 0.0966965966690804 0.189708710823172 -0.043 -0.1404 1368911 TimTec1_001347 Clc1c(NCc2ccco2)cnn(c3ccccc3)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N06 compound treatment 0.0 -0.0112 -0.03 -0.067 -0.0776 -0.18 0.334 0.33769659666908 0.662525757992361 0.2626 0.3819 1227629 TimTec1_001348 COc1ccc(NC2CS(=O)(=O)CC2OC(=O)c3ccc(F)cc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N07 compound treatment 0.1 0.0888 0.2 0.0 -0.0106 -0.02 0.351 0.35469659666908 0.695877997834171 0.503 0.6942 1520272 TimTec1_001349 O=C(Cc1ccccc1)Nc2c(cnn2c3ccccc3)C(=O)N4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N08 compound treatment 0.154 0.143 0.32 0.667 0.656 1.54 0.872 0.87569659666908 1.71802605416258 2.0693 0.8872 1561090 TimTec1_001350 Cc1cc2nc(SCC(=O)NN)[nH]c2cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N09 compound treatment 0.154 0.143 0.32 0.1 0.0894 0.21 0.169 0.17269659666908 0.338812841880676 0.5029 0.9813 1634252 TimTec1_001351 O=C(Nc1ccccc1C(=O)N2CCN(Cc3ccccc3)CC2)c4ccccn4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N10 compound treatment 0.083 0.0718 0.16 0.385 0.374 0.88 -0.248 -0.24430340333092 -0.47929798247431 0.3253 0.3202 1534295 TimTec1_001352 COc1ccc(NC(=O)c2cccs2)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N11 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.233 -0.22930340333092 -0.449869535555066 -0.2886 -0.6396 3082818 TimTec1_001353 FC(F)(F)c1nc2ccccc2c(=O)n1c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N12 compound treatment 0.143 0.132 0.3 0.429 0.418 0.98 0.251 0.25469659666908 0.499688351705877 1.0283 0.8995 3210273 TimTec1_001354 Cc1cc(OCc2ccc(Br)cc2)nc(n1)c3ccccc3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N13 compound treatment 0.0 -0.0112 -0.03 0.313 0.302 0.71 -0.255 -0.25130340333092 -0.49303125770329 0.1116 0.1288 1039615 TimTec1_001355 O=c1n(c2ccccc2)c(nc3ccccc13)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N14 compound treatment -0.467 -0.478 -1.08 -0.571 -0.582 -1.37 -1.05 -1.04630340333092 -2.05273894442323 -2.5973 -0.9648 3210274 TimTec1_001356 FC(F)(F)c1cc(NC(=O)C(=S)NCc2ccco2)ccc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N15 compound treatment 0.643 0.632 1.42 0.818 0.807 1.9 1.957 1.96069659666908 2.64819044089922 3.4478 0.9694 3210275 TimTec1_001357 CCOc1nnc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N16 compound treatment 0.3 0.289 0.65 0.111 0.1 0.24 0.079 0.0826965966690804 0.162242160365211 0.6059 0.8518 3082822 TimTec1_001358 Cc1sc(Cc2ccc(Cl)cc2)nc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N17 compound treatment -0.182 -0.193 -0.44 -0.2 -0.211 -0.5 -0.339 -0.33530340333092 -0.657830560451057 -0.9172 -0.9846 3082824 TimTec1_001359 N=C1SCC(=O)N1c2nccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N18 compound treatment -0.042 -0.0532 -0.12 0.158 0.147 0.35 0.258 0.26169659666908 0.513421626934857 0.4275 0.6774 3210276 TimTec1_001360 CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc3ccccc3c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N19 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.055 0.0586965966690804 0.115156645294421 0.1734 0.7191 1136080 TimTec1_001361 OC(c1oc2ccccc2c1c3cnn(c3)c4ccccc4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N20 compound treatment 0.714 0.703 1.58 0.333 0.322 0.76 0.872 0.87569659666908 1.71802605416258 2.3445 0.9542 3210277 TimTec1_001362 FC(F)(F)c1cccc(c1)c2nc3ccccc3c(=O)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N21 compound treatment 0.0 -0.0112 -0.03 -0.667 -0.678 -1.59 -0.664 -0.66030340333092 -1.29544691036801 -1.6828 -0.8192 3210278 TimTec1_001363 FC(F)(F)c1cc(NC(=O)C(=S)NCCNc2cccc3ccccc23)cc(c1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N22 compound treatment -0.154 -0.165 -0.37 0.333 0.322 0.76 -0.4 -0.39630340333092 -0.777506244589317 -0.2259 -0.1968 3082828 TimTec1_001364 COc1ccc(cc1)c2cs/c(=N\Cc3ccccc3)/[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N23 mock treatment 0.071 0.0598 0.13 0.222 0.211 0.5 -0.28 -0.27630340333092 -0.542078669235364 0.052 0.0696 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 N24 mock treatment 0.0 -0.0112 -0.03 0.143 0.132 0.31 0.053 0.0566965966690804 0.111232852371855 0.2295 0.6919 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O01 compound treatment 0.133 0.122 0.27 -0.444 -0.455 -1.07 -0.413 -0.40930340333092 -0.803010898585995 -0.9225 -0.6757 1081644 TimTec1_001365 COc1cc2CCN=C(CC#N)c2cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O02 compound treatment -0.067 -0.0782 -0.18 0.692 0.681 1.6 0.617 0.62069659666908 1.21774245653543 1.5268 0.7556 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O03 compound treatment 0.538 0.527 1.19 0.636 0.625 1.47 0.895 0.89869659666908 1.76314967277209 2.553 0.9875 3082830 TimTec1_001367 CSc1nnc(c2ccccc2)n1c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O04 compound treatment 0.154 0.143 0.32 -0.091 -0.102 -0.24 -0.229 -0.22530340333092 -0.442021949709934 -0.2073 -0.3474 3210280 TimTec1_001368 CC(C)(C)OC(=O)N1C(=C(C#N)C2(CCOCC2)c3nc([nH]c13)C(F)(F)F)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O05 compound treatment 0.056 0.0448 0.1 0.25 0.239 0.56 0.374 0.37769659666908 0.741001616443678 0.8113 0.8666 1332895 TimTec1_001369 Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O06 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 0.227 0.23069659666908 0.452602836635086 -0.0392 -0.0584 1308936 TimTec1_001370 Fc1ccc(cc1)C(=O)CSC2=C(C#N)C(=O)C(C#N)C3(CCCC3)N2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O07 compound treatment -0.083 -0.0942 -0.21 -0.25 -0.261 -0.61 -0.308 -0.30430340333092 -0.597011770151286 -0.8212 -0.9314 3210391 TimTec1_001371 O=C(NCCOc1ccccc1c2ccccc2)c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O08 compound treatment 0.357 0.346 0.78 0.4 0.389 0.92 1.029 1.03269659666908 1.99824421233935 2.1326 0.9144 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O09 compound treatment 0.455 0.444 1.0 0.357 0.346 0.81 0.208 0.21169659666908 0.41532680387071 1.2879 0.9501 1300208 TimTec1_001373 Nc1sc(Nc2ccccc2)c(C#N)c1C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O10 compound treatment -0.286 -0.297 -0.67 0.438 0.427 1.01 -0.383 -0.37930340333092 -0.744154004747507 -0.2358 -0.1662 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O11 compound treatment -0.214 -0.225 -0.51 -0.098 -0.109 -0.26 -0.151 -0.14730340333092 -0.288994025729865 -0.6074 -0.9528 1596487 TimTec1_001375 CCCc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3cccc(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O12 compound treatment 0.0 -0.0112 -0.03 -0.071 -0.0816 -0.19 -0.148 -0.14430340333092 -0.283108336346016 -0.2888 -0.8421 3082899 TimTec1_001376 COc1ccc(cc1)[C@H]2NC(=C(C#N)C(=O)[C@@H]2[n+]3ccccc3)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O13 compound treatment -0.071 -0.0822 -0.19 0.35 0.339 0.8 -0.127 -0.12330340333092 -0.241908510659074 0.2144 0.2509 3210393 TimTec1_001377 NC1=C(C#N)C(c2nc(oc2N1c3ccccc3)c4ccccc4)c5cccc(O)c5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O14 compound treatment 0.4 0.389 0.88 0.063 0.0524 0.12 0.036 0.0396965966690804 0.0778806125300449 0.6222 0.7003 1397691 TimTec1_001378 CC1=C(C(C(=C(N)S1)C#N)c2ccoc2)C(=O)OCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O15 compound treatment -0.25 -0.261 -0.59 0.583 0.572 1.35 0.481 0.48469659666908 0.950924537800953 0.9866 0.5636 1415097 TimTec1_001379 CCCc1nc2C(C(=C(N)Nc2o1)C#N)c3ccc(OC(C)C)c(OC)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O16 compound treatment -0.077 -0.0882 -0.2 -0.091 -0.102 -0.24 -0.375 -0.37130340333092 -0.728458833057243 -0.6733 -0.8501 3210394 TimTec1_001380 Clc1cccc(c1)C(=O)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O17 compound treatment -0.211 -0.222 -0.5 -0.25 -0.261 -0.61 -0.468 -0.46430340333092 -0.910915203956556 -1.169 -0.9687 3082903 TimTec1_001381 Cc1nc2C(C(=C(N)Nc2o1)C#N)c3c[nH]nc3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O18 compound treatment -0.143 -0.154 -0.35 0.045 0.0344 0.08 0.183 0.18669659666908 0.366279392338637 0.0576 0.1126 1268817 TimTec1_001382 COc1ccccc1NC(=O)c2ccc(cc2)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O19 compound treatment 0.0 -0.0112 -0.03 0.286 0.275 0.65 0.176 0.17969659666908 0.352546117109656 0.5631 0.7629 3210395 TimTec1_001383 COc1cccc(c1)[C@@H]2[C@H]3CC(C)CC=C3C(C#N)(C#N)C(=C2C#N)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O20 compound treatment -0.067 -0.0782 -0.18 0.563 0.552 1.3 0.052 0.0556965966690804 0.109270955910572 0.7117 0.5408 1627987 TimTec1_001384 CCOC(=O)c1c(NC(=O)C)sc2C(=O)NCCCc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O21 compound treatment 0.071 0.0598 0.13 0.143 0.132 0.31 0.415 0.41869659666908 0.821439371356279 0.732 0.8235 1713250 TimTec1_001385 CC(C)NC(=O)CSc1cc(c2cccnc2)c3CCCCc3c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O22 compound treatment 0.0 -0.0112 -0.03 -0.941 -0.952 -2.24 -0.114 -0.11030340333092 -0.216403856662396 -1.4319 -0.6367 3210396 TimTec1_001386 CCOC(=O)c1c(N)sc2C(=O)C(CCc12)Sc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O23 mock treatment -0.071 -0.0822 -0.19 -0.059 -0.0696 -0.16 -0.047 -0.0433034033309196 -0.0849567937564391 -0.2505 -0.9584 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 O24 mock treatment 0.067 0.0558 0.13 -0.312 -0.323 -0.76 0.166 0.16969659666908 0.332927152496827 -0.1733 -0.2067 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P01 compound treatment -0.067 -0.0782 -0.18 -0.429 -0.44 -1.03 -0.214 -0.21030340333092 -0.41259350279069 -0.937 -0.8312 3082907 TimTec1_001387 COc1ccc2c(=S)c(c3cc4ccccc4o3)c(C)oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P02 compound treatment 0.5 0.489 1.1 0.267 0.256 0.6 0.503 0.50669659666908 0.994086259949178 1.5583 0.9728 1033890 TimTec1_001388 C(Cc1nc2ccccc2[nH]1)Cc3nc4ccccc4[nH]3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P03 compound treatment -0.059 -0.0702 -0.16 0.412 0.401 0.94 -0.098 -0.0943034033309196 -0.185013513281869 0.3471 0.3559 3082909 TimTec1_001389 S=CC1=C2NCCCN2C3CCCCC31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P04 compound treatment 0.067 0.0558 0.13 0.2 0.189 0.45 -0.448 -0.44430340333092 -0.871677274730898 -0.1733 -0.1756 1117255 TimTec1_001390 NC(=N)c1cccc(NC(=O)Nc2cccc(c2)C(=N)N)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P05 compound treatment 0.063 0.0518 0.12 -0.133 -0.144 -0.34 -0.419 -0.41530340333092 -0.814782277353692 -0.598 -0.6721 1246425 TimTec1_001391 Cc1c(NC2CS(=O)(=O)CC2O)c(=O)n(c3ccccc3)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P06 compound treatment -0.086 -0.0972 -0.22 -0.308 -0.319 -0.75 -0.25 -0.24630340333092 -0.483221775396876 -0.8381 -0.9128 1671747 TimTec1_001392 O=c1c(C2=NCCCCC2)c3[nH]c(cn3n1c4ccccc4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P07 compound treatment -0.214 -0.225 -0.51 -0.692 -0.703 -1.65 -0.813 -0.80930340333092 -1.58776948309917 -2.164 -0.9219 1595982 TimTec1_001393 CCCN(CCC)C(=O)c1c(NC(=O)c2ccco2)sc3CC(C)CCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P08 compound treatment -1.263 -1.27 -2.87 -1.0 -1.01 -2.38 -1.664 -1.66030340333092 -3.25734337165095 -4.9114 -0.992 1216494 TimTec1_001394 NNC(=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P09 compound treatment 0.214 0.203 0.46 -0.071 -0.0816 -0.19 0.288 0.29169659666908 0.572278520773346 0.4836 0.6386 1492209 TimTec1_001395 O=c1[nH]c(nc2ccccc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P10 compound treatment 0.714 0.703 1.58 0.478 0.467 1.1 0.719 0.72269659666908 1.41785589558629 2.3681 0.9894 1735994 TimTec1_001396 CCn1c(N)c(sc1=S)C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P11 compound treatment 0.214 0.203 0.46 0.071 0.0604 0.14 0.221 0.22469659666908 0.440831457867389 0.6005 0.9227 1341596 TimTec1_001397 CCc1nc2ccccc2c(=O)n1c3ccccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P12 compound treatment -0.6 -0.611 -1.38 -0.5 -0.511 -1.2 -0.163 -0.15930340333092 -0.31253678326526 -1.6693 -0.9003 1919107 TimTec1_001398 Cc1cc(NCCCN2CCOCC2)nc(n1)c3ccccc3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P13 compound treatment -0.533 -0.544 -1.23 -0.6 -0.611 -1.44 -0.548 -0.54430340333092 -1.06786692085919 -2.154 -0.9927 1420208 TimTec1_001399 CCOC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc3CCCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P14 compound treatment -0.937 -0.948 -2.14 -1.0 -1.01 -2.38 -1.191 -1.18730340333092 -2.32936634546412 -3.9514 -0.999 1140583 TimTec1_001400 COc1ccc(C)cc1NC(=O)C(=S)NCc2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P15 compound treatment -0.118 -0.129 -0.29 -0.059 -0.0696 -0.16 0.004 0.00769659666908038 0.0150999257689909 -0.2539 -0.7593 3210397 TimTec1_001401 NC(=N)NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P16 compound treatment -0.75 -0.761 -1.72 -1.187 -1.2 -2.82 -0.548 -0.54430340333092 -1.06786692085919 -3.2337 -0.9327 1142293 TimTec1_001402 O=C(Oc1ccc(cc1)C2SCCS2)C3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P17 compound treatment -0.3 -0.311 -0.7 -0.059 -0.0696 -0.16 0.234 0.23769659666908 0.466336111864067 -0.2302 -0.2683 1739320 TimTec1_001403 Clc1ccccc1C(=O)Nc2nonc2NC=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P18 compound treatment -0.038 -0.0492 -0.11 -0.357 -0.368 -0.86 -0.242 -0.23830340333092 -0.467526603706612 -0.8332 -0.8422 1453837 TimTec1_001404 O=C(Cc1ccccc1)c2ccccc2C(=O)NCc3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P19 compound treatment 0.214 0.203 0.46 -0.231 -0.242 -0.57 0.034 0.0376965966690804 0.073956819607479 -0.0215 -0.0293 1670037 TimTec1_001405 CCc1cccc(CC)c1NC(=O)COc2ccccc2C(=O)N3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P20 compound treatment 0.118 0.107 0.24 0.0 -0.0106 -0.02 -0.148 -0.14430340333092 -0.283108336346016 -0.0388 -0.1042 3210398 TimTec1_001406 CC(C)Cc1ccc(/C=C/C(=O)N2CCN(C\C=C\c3ccccc3)CC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P21 compound treatment 0.571 0.56 1.26 0.143 0.132 0.31 -1.157 -1.15330340333092 -2.2626618657805 -0.398 -0.1525 3082991 TimTec1_001407 Cc1nc(SCc2noc(CSc3nc(C)c(C)c(C)c3C#N)n2)c(C#N)c(C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P22 compound treatment -0.133 -0.144 -0.32 -2.0 -2.01 -4.73 -0.184 -0.18030340333092 -0.353736608952202 -3.1226 -0.6568 3210399 TimTec1_001408 Cc1ccc2NC(=O)/C(=N\N3C(=O)c4ccccc4C3=O)/c2c1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P23 mock treatment 0.143 0.132 0.3 0.154 0.143 0.34 0.012 0.0156965966690804 0.0307950974592544 0.3841 0.8524 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2066 P24 mock treatment -0.125 -0.136 -0.31 0.267 0.256 0.6 0.094 0.0976965966690804 0.191670607284455 0.2817 0.4005 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A01 compound treatment -0.846 -0.857 -1.93 -0.636 -0.647 -1.52 -1.529 -1.52530340333092 -2.99248734937775 -3.7214 -0.9608 1609023 TimTec1_001409 COc1ccc(CC(=O)n2[nH]c(=O)ccc2=O)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A02 compound treatment -0.571 -0.582 -1.31 -0.25 -0.261 -0.61 -0.174 -0.17030340333092 -0.334117644339372 -1.3045 -0.8776 3210400 TimTec1_001410 CCN1C/C(=C\c2ccc3OCOc3c2)/C(=O)\C(=C\c4ccc5OCOc5c4)\C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A03 compound treatment -0.2 -0.211 -0.48 0.077 0.0664 0.16 0.327 0.33069659666908 0.64879248276338 0.19 0.2318 3210401 TimTec1_001411 OCC1OC(C(O)C1O)N2C3CCNC(=O)C3N=C2N4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A04 compound treatment 0.286 0.275 0.62 0.071 0.0604 0.14 -0.084 -0.0803034033309196 -0.157546962823908 0.3488 0.5326 1501937 TimTec1_001412 O=C(Nc1cccc(c1)N2CCCC2=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A05 compound treatment 0.385 0.374 0.84 0.308 0.297 0.7 0.449 0.45269659666908 0.888143851039899 1.4032 0.9951 1302244 TimTec1_001413 CS(=O)(=O)N(Cc1ccccc1)c2ccccc2C(=O)NC3CCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A06 compound treatment 0.375 0.364 0.82 -0.091 -0.102 -0.24 -0.177 -0.17330340333092 -0.340003333723221 0.1392 0.1514 3082998 TimTec1_001414 Nc1nc(SCc2ccccc2)n(n1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A07 compound treatment -0.077 -0.0882 -0.2 -0.75 -0.761 -1.79 -0.773 -0.76930340333092 -1.50929362464785 -2.0192 -0.8595 1224047 TimTec1_001415 COc1ccccc1c2nn(CNc3ccccc3)c(=S)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A08 compound treatment -0.13 -0.141 -0.32 -0.083 -0.0936 -0.22 -0.128 -0.12430340333092 -0.243870407120357 -0.4516 -0.9874 3083000 TimTec1_001416 CCOC(=O)c1sc(SC)nc1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A09 compound treatment 0.071 0.0598 0.13 -0.091 -0.102 -0.24 -0.338 -0.33430340333092 -0.655868663989774 -0.4388 -0.6172 1232083 TimTec1_001417 Brc1ccc2C(=O)N(C(c3ccccc3)c4ccccc4)C(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A10 compound treatment 0.214 0.203 0.46 0.25 0.239 0.56 0.348 0.35169659666908 0.689992308450322 0.9875 0.9864 1258394 TimTec1_001418 CCN(CC)C(=O)c1c[nH]c2ccccc2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A11 compound treatment 0.563 0.552 1.24 0.583 0.572 1.35 0.723 0.72669659666908 1.42570348143142 2.3187 0.9985 1352649 TimTec1_001419 C(N1CCCN(Cc2ccccc2)C1c3ccncc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A12 compound treatment 0.533 0.522 1.18 0.583 0.572 1.35 0.685 0.68869659666908 1.35115141590267 2.2366 0.998 1285436 TimTec1_001420 Brc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A13 compound treatment 0.267 0.256 0.58 0.273 0.262 0.62 0.261 0.26469659666908 0.519307316318706 0.9892 0.9975 3210402 TimTec1_001421 COc1cc(cc(OC)c1OC)C/2=NOC(=O)\C2=C/c3ccc(Cl)cc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A14 compound treatment 0.286 0.275 0.62 0.333 0.322 0.76 -0.8 -0.79630340333092 -1.56226482910249 -0.1064 -0.0577 3083004 TimTec1_001422 CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4cccnc4)C(=O)CC(C)(C)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A15 compound treatment -0.214 -0.225 -0.51 0.0 -0.0106 -0.02 -0.975 -0.97130340333092 -1.90559670982701 -1.4076 -0.7137 3210403 TimTec1_001423 CSc1sc(C)cc1C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A16 compound treatment 0.0 -0.0112 -0.03 -0.167 -0.178 -0.42 1.98 1.98369659666908 2.65958168609093 1.2798 0.4753 1473282 TimTec1_001424 N=c1[nH]c(cs1)c2ccc3OCCOc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A17 compound treatment 0.308 0.297 0.67 1.0 0.989 2.33 0.423 0.42669659666908 0.837134543046542 2.2134 0.8638 1291516 TimTec1_001425 Nc1nonc1NC(=O)CSc2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A18 compound treatment 0.25 0.239 0.54 0.385 0.374 0.88 -0.024 -0.0203034033309196 -0.0398331751469314 0.7963 0.7709 1069221 TimTec1_001426 CSc1nnnn1c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A19 compound treatment 0.143 0.132 0.3 0.25 0.239 0.56 0.194 0.19769659666908 0.387860253412749 0.7207 0.9665 1502089 TimTec1_001427 COc1ccc(cc1)C2C3CCC=C3C(=C(N)C2(C#N)C#N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A20 compound treatment 0.4 0.389 0.88 0.364 0.353 0.83 -0.047 -0.0433034033309196 -0.0849567937564391 0.937 0.7737 1057528 TimTec1_001428 CC(=O)Oc1cccc2ccc(O)nc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A21 compound treatment 0.533 0.522 1.18 -0.273 -0.284 -0.67 -0.173 -0.16930340333092 -0.332155747878089 0.1022 0.0734 3210521 TimTec1_001429 Cc1c(C)c(/C=N/O)c(C)c(C)c1/C=N/O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A22 compound treatment 0.304 0.293 0.66 0.313 0.302 0.71 0.263 0.26669659666908 0.523231109241272 1.0939 0.9922 1551108 TimTec1_001430 CCOC(=O)C1CCN(CC1)C(=O)Nc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A23 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.004 0.00769659666908038 0.0150999257689909 -0.0202 -0.5246 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 A24 mock treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 0.12 0.12369659666908 0.242679915277812 0.3584 0.7604 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B01 compound treatment 0.214 0.203 0.46 0.5 0.489 1.15 0.915 0.91869659666908 1.80238760199775 1.9693 0.9004 1318272 TimTec1_001431 COc1ccc2nc(sc2c1)C(=O)N3CCN(C)CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B02 compound treatment 0.25 0.239 0.54 0.538 0.527 1.24 -2.539 -2.53530340333092 -4.97400277527352 -1.8446 -0.3579 1256461 TimTec1_001432 OC(=O)c1ccc(Nc2nnc(c3ccccc3)c(n2)c4ccccc4)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B03 compound treatment -0.364 -0.375 -0.85 -0.3 -0.311 -0.73 -0.373 -0.36930340333092 -0.724535040134677 -1.3284 -0.9974 3083011 TimTec1_001433 FC(F)(F)c1cccc(c1)c2ccc(/C=C(\C#N)/c3ccccc3)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B04 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.304 0.30769659666908 0.603668864153873 0.4554 0.7119 3210522 TimTec1_001434 C(C1COC(=N1)C2=N[C@@H](Cc3ccccc3)CO2)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B05 compound treatment 0.417 0.406 0.91 0.182 0.171 0.4 0.169 0.17269659666908 0.338812841880676 0.9566 0.9062 3083012 TimTec1_001435 Cc1nnc(/N=C/2\S/C(=C/c3ccc(cc3)C(=O)O)/C(=O)N2CC=C)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B06 compound treatment 0.235 0.224 0.5 0.4 0.389 0.92 -0.068 -0.0643034033309196 -0.126156619443381 0.7474 0.7095 3210523 TimTec1_001436 C/C(=N\O)/c1ccc2OCCOCCOCCOc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B07 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 -0.066 -0.0623034033309196 -0.122232826520815 0.1374 0.3394 1208416 TimTec1_001437 O=C1N(CSc2nc3ccccc3s2)c4cccc5cccc1c45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B08 compound treatment -0.583 -0.594 -1.34 -0.6 -0.611 -1.44 -0.394 -0.39030340333092 -0.765734865821619 -2.0446 -0.97 3210524 TimTec1_001438 C[C@@H]1[C@@H]2CCC3[C@@](C)(CC(=O)O)CCC[C@]3(C)C2Cc4occc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B09 compound treatment -0.167 -0.178 -0.4 -0.556 -0.567 -1.33 -0.776 -0.77230340333092 -1.5151793140317 -1.8762 -0.9118 1668666 TimTec1_001439 C(SCc1ccccc1)c2cn3ccccc3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B10 compound treatment 1.2 1.19 2.45 0.1 0.0894 0.21 0.474 0.47769659666908 0.937191262571972 2.0746 0.7895 3210525 TimTec1_001440 ONC(=O)c1cccc2/C(=N\O)/c3ccccc3-c21 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B11 compound treatment 0.091 0.0798 0.18 0.3 0.289 0.68 0.334 0.33769659666908 0.662525757992361 0.8795 0.9096 3083091 TimTec1_001441 CCCOc1ccc(/C=C/C(=O)Nc2nnc[nH]2)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B12 compound treatment 0.294 0.283 0.64 -0.077 -0.0876 -0.21 0.755 0.75869659666908 1.48848416819248 1.1085 0.6791 1621908 TimTec1_001442 NS(=O)(=O)c1nn2cc(nc2s1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B13 compound treatment 0.357 0.346 0.78 -1.667 -1.68 -3.95 -2.899 -2.89530340333092 -5.68028550133538 -5.108 -0.7339 1239473 TimTec1_001443 Clc1c(NCc2ccccc2)cn[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B14 compound treatment 0.167 0.156 0.35 -0.083 -0.0936 -0.22 0.098 0.10169659666908 0.199518193129587 0.1909 0.4149 3210526 TimTec1_001444 OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/c3ccccn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B15 compound treatment 0.091 0.0798 0.18 -0.1 -0.111 -0.26 0.077 0.0806965966690804 0.158318367442645 0.0451 0.1275 3210527 TimTec1_001445 Brc1cc(c2coc3ccccc3c2=O)c4OCOCc4c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B16 compound treatment -0.167 -0.178 -0.4 -0.273 -0.284 -0.67 -0.515 -0.51130340333092 -1.00312433763685 -1.1962 -0.942 3083094 TimTec1_001446 COc1cc(SC#N)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B17 compound treatment 0.182 0.171 0.39 0.1 0.0894 0.21 0.206 0.20969659666908 0.411403010948145 0.5813 0.9664 1121522 TimTec1_001447 COc1ccc(CCCc2nc3ccccc3[nH]2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B18 compound treatment 0.176 0.165 0.37 -0.1 -0.111 -0.26 0.215 0.21869659666908 0.429060079099691 0.312 0.4998 3210528 TimTec1_001448 CNC(=S)Nc1ccc(OC)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B19 compound treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 0.082 0.0856965966690804 0.16812784974906 0.2189 0.7522 1022826 TimTec1_001449 O=C(Nc1ccccc1)Oc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B20 compound treatment -0.583 -0.594 -1.34 -0.1 -0.111 -0.26 -0.146 -0.14230340333092 -0.27918454342345 -1.0846 -0.7788 3083097 TimTec1_001450 CC1CCCCN1C(=O)c2ccc(Br)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B21 compound treatment -0.667 -0.678 -1.53 -0.889 -0.9 -2.12 -1.28 -1.27630340333092 -2.5039751305183 -3.55 -0.9814 3210529 TimTec1_001451 O=C(NCc1ccco1)c2ccccc2N(Cc3ccccc3)S(=O)(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B22 compound treatment 0.091 0.0798 0.18 -0.2 -0.211 -0.5 0.069 0.0726965966690804 0.142623195752382 -0.0998 -0.1828 1271782 TimTec1_001452 CC(=O)Oc1ccc2c(NC3(OC(=O)C)C(=O)c4ccccc4C23OC(=O)C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B23 mock treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 -0.022 -0.0183034033309196 -0.0359093822243656 -0.2004 -0.6926 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 B24 mock treatment -0.077 -0.0882 -0.2 -0.308 -0.319 -0.75 -0.078 -0.0743034033309196 -0.14577558405621 -0.6316 -0.8006 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C01 compound treatment -1.778 -1.79 -4.03 -1.917 -1.93 -4.53 -1.973 -1.96930340333092 -3.86356937818738 -7.1771 -0.9976 1645231 TimTec1_001453 CCn1cnc2c(=O)[nH][nH]c(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C02 compound treatment 0.0 -0.0112 -0.03 0.214 0.203 0.48 -0.234 -0.23030340333092 -0.451831432016349 9.0E-4 0.0013 2086755 TimTec1_001454 CCOC(=O)N1C/C(=C\c2ccccc2)/C(=O)\C(=C\c3ccccc3)\C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C03 compound treatment 0.583 0.572 1.29 -0.8 -0.811 -1.91 0.806 0.80969659666908 1.58854088771791 0.5604 0.2004 1308938 TimTec1_001455 CCc1cc2c(=O)c(coc2cc1OC(C)C(=O)O)c3csc(C)n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C04 compound treatment -0.1 -0.111 -0.25 -0.1 -0.111 -0.26 -0.397 -0.39330340333092 -0.771620555205468 -0.7404 -0.869 1446072 TimTec1_001456 CC1CCCN(C1)C(=O)c2cc3ccccc3oc2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C05 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.28 0.28369659666908 0.556583349083082 0.4004 0.6902 1636408 TimTec1_001457 Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc4ccccc4)cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C06 compound treatment 0.182 0.171 0.39 -0.012 -0.0226 -0.05 -0.613 -0.60930340333092 -1.19539019084258 -0.4985 -0.3966 3083101 TimTec1_001458 Nc1n/c(=N\c2ccccc2)/ss1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C07 compound treatment 0.182 0.171 0.39 0.545 0.534 1.26 0.428 0.43169659666908 0.846944025352957 1.4371 0.9189 1676195 TimTec1_001459 CCSc1nc2ccccc2n1CC(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C08 compound treatment -0.5 -0.511 -1.15 0.0 -0.0106 -0.02 -0.22 -0.21630340333092 -0.424364881558388 -0.9246 -0.7529 3083103 TimTec1_001460 CSc1nc(N)c(s1)C(=O)Nc2ccc(cc2)N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C09 compound treatment -0.3 -0.311 -0.7 0.111 0.1 0.24 0.079 0.0826965966690804 0.162242160365211 -0.1749 -0.2308 3210530 TimTec1_001461 Cc1nc2ccc(/N=C/c3ccccc3O)cc2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C10 compound treatment -0.056 -0.0672 -0.15 -0.769 -0.78 -1.83 0.05 0.0536965966690804 0.105347162988006 -1.0854 -0.5889 1342383 TimTec1_001462 O=C(N(Cc1ccccc1)Cc2ccccc2)c3c[nH]c4ccccc4c3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C11 compound treatment 0.364 0.353 0.8 0.2 0.189 0.45 0.62 0.62369659666908 1.22362814591928 1.4229 0.9325 1668351 TimTec1_001463 OC(=O)C1CCCN1C(=O)Nc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C12 compound treatment -0.143 -0.154 -0.35 0.313 0.302 0.71 0.427 0.43069659666908 0.844982128891674 0.698 0.6027 1266673 TimTec1_001464 O=C(Nc1ncccn1)c2c[nH]c3ccccc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C13 compound treatment -0.667 -0.678 -1.53 -0.857 -0.868 -2.04 -0.401 -0.39730340333092 -0.7794681410506 -2.5109 -0.9417 3083106 TimTec1_001465 Fc1ccccc1C/2=NOC(=O)\C2=C/Nc3ccc(Cl)cn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C14 compound treatment -0.308 -0.319 -0.72 -0.273 -0.284 -0.67 -0.78 -0.77630340333092 -1.52302689987683 -1.6798 -0.9272 1516165 TimTec1_001466 CCOC(=O)C1=C(C)OC(=C(C1c2cccnc2)C(=O)OCC)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C15 compound treatment -0.167 -0.178 -0.4 0.182 0.171 0.4 -0.018 -0.0143034033309196 -0.0280617963792338 -0.0152 -0.0268 3083108 TimTec1_001467 CSc1sc(C)cc1/C=N/O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C16 compound treatment 0.182 0.171 0.39 0.2 0.189 0.45 0.07 0.0736965966690804 0.144585092213665 0.5631 0.9285 3210531 TimTec1_001468 Clc1ccc(NC(=O)/N=c/2\[nH]c(cs2)c3ccccc3)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C17 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.048 -0.0443034033309196 -0.086918690217722 -0.1975 -0.7983 3083183 TimTec1_001469 Nc1nonc1NC(=O)CSC(=N)Nc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C18 compound treatment 0.136 0.125 0.28 -0.333 -0.344 -0.81 -0.182 -0.17830340333092 -0.349812816029636 -0.5062 -0.5475 1579055 TimTec1_001470 COc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C19 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.15 0.15369659666908 0.3015368091163 0.1452 0.4782 1328959 TimTec1_001471 CCOc1ccc(OCC)c(c1)C2C(Cc3ccccc3)N4C(C=Cc5ccccc45)C2(C#N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C20 compound treatment -0.417 -0.428 -0.97 -0.1 -0.111 -0.26 0.065 0.0686965966690804 0.13477560990725 -0.6296 -0.6242 3083185 TimTec1_001472 COC(=O)Nc1nccs1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C21 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.251 0.25469659666908 0.499688351705877 0.2596 0.5182 1288354 TimTec1_001473 Cc1ccc(c(C)c1)c2c(C#N)c(N)n(C)c(=O)c2C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C22 compound treatment -0.389 -0.4 -0.9 -0.833 -0.844 -1.98 -0.328 -0.32430340333092 -0.636249699376945 -2.0339 -0.8956 1283442 TimTec1_001474 O=C(Nc1ccc2OCOc2c1)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C23 mock treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 0.003 0.00669659666908038 0.0131380293077079 0.2329 0.8405 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 C24 mock treatment 0.214 0.203 0.46 0.167 0.156 0.37 0.196 0.19969659666908 0.391784046335315 0.7026 0.9957 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D01 compound treatment 0.059 0.0478 0.11 2.765 2.75 3.55 2.525 2.52869659666908 2.89007142609833 3.7781 0.8257 3083186 TimTec1_001475 O=C1CC(Sc2ccc3ccccc3c2)C4COC1O4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D02 compound treatment 0.467 0.456 1.03 1.077 1.07 2.42 1.052 1.05569659666908 2.02078027641752 3.1568 0.9521 1501922 TimTec1_001476 OC(=O)c1nn(Cc2ccccc2)nc1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D03 compound treatment -0.786 -0.797 -1.8 -0.462 -0.473 -1.11 -0.853 -0.84930340333092 -1.66624534155049 -2.6413 -0.9816 3210532 TimTec1_001477 S/C(=C(/C(=O)c1ccccc1)\[n+]2ccccc2)/NC(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D04 compound treatment 0.154 0.143 0.32 0.167 0.156 0.37 0.273 0.27669659666908 0.542850073854102 0.7117 0.9742 3083190 TimTec1_001478 O=C(N[C@@H]1COC(=O)C1)OCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D05 compound treatment 0.125 0.114 0.26 -0.385 -0.396 -0.93 -0.543 -0.53930340333092 -1.05805743855278 -1.0 -0.6982 3210533 TimTec1_001479 O=C(C(=C1Nc2ccccc2N1)C#N)c3cc[n+](Cc4ccccc4)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D06 compound treatment -2.133 -2.14 -4.83 -1.333 -1.34 -3.16 -1.908 -1.90430340333092 -3.73604610820399 -6.7722 -0.9846 3083192 TimTec1_001480 OC(=O)c1ccc(/C=C/C#N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D07 compound treatment -0.143 -0.154 -0.35 -0.643 -0.654 -1.54 -0.559 -0.55530340333092 -1.0894477819333 -1.7173 -0.8962 1703831 TimTec1_001481 Brc1ccc(NC(=O)C2(CCN3CC2)c4ccccc4C3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D08 compound treatment 0.313 0.302 0.68 0.625 0.614 1.45 0.461 0.46469659666908 0.911686608575294 1.7537 0.9534 1474907 TimTec1_001482 OC1CC(c2ccccc2Cl)C3(C(C1)c4ccccc4Cl)C(=O)NC(=O)NC3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D09 compound treatment 0.214 0.203 0.46 0.071 0.0604 0.14 -0.304 -0.30030340333092 -0.589164184306154 0.0059 0.0077 3210647 TimTec1_001483 Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(Sc4ccccc4)nc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D10 compound treatment -0.533 -0.544 -1.23 0.188 0.177 0.42 -0.1 -0.0963034033309196 -0.188937306204435 -0.5763 -0.4401 3083196 TimTec1_001484 Cc1ccc(cc1)S(=O)(=O)c2ccc(/C=C/c3ccco3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D11 compound treatment 0.071 0.0598 0.13 0.231 0.22 0.52 0.404 0.40769659666908 0.799858510282167 0.839 0.8715 1185515 TimTec1_001485 O=C(NCCc1nc2ccccc2[nH]1)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D12 compound treatment -0.824 -0.835 -1.88 0.125 0.114 0.27 -0.002 0.00169659666908038 0.00332854700129322 -0.9295 -0.4888 3083198 TimTec1_001486 COc1ccc(/C=C/2\N=C(N(C2=O)c3nc4ccc(cc4s3)C(=O)O)c5ccccc5)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D13 compound treatment 0.667 0.656 1.48 0.8 0.789 1.86 1.05 1.05369659666908 2.01883911851433 3.0912 0.992 1329192 TimTec1_001487 Cc1cc(=O)n2c3C(=O)N(Cc4ccccc4)C(=O)c3sc2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D14 compound treatment 0.286 0.275 0.62 -0.133 -0.144 -0.34 -0.762 -0.75830340333092 -1.48771276357374 -0.6963 -0.4229 3210648 TimTec1_001488 CC(=O)Nc1ccc(cc1C(=O)O)S(=O)(=O)NN2C(=O)/C(=C/c3ccco3)/N=C2c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D15 compound treatment 0.133 0.122 0.27 0.471 0.46 1.08 0.827 0.83069659666908 1.62974071340485 1.7248 0.8729 3083200 TimTec1_001489 Cc1nnc(C)n1/N=C/c2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D16 compound treatment 0.0 -0.0112 -0.03 0.214 0.203 0.48 -0.304 -0.30030340333092 -0.589164184306154 -0.0784 -0.1032 1026134 TimTec1_001490 O=C(c1cc2ccccc2o1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D17 compound treatment 0.313 0.302 0.68 0.333 0.322 0.76 0.45 0.45369659666908 0.890105747501182 1.3446 0.9938 1337169 TimTec1_001491 CCCC(=O)c1ccc(cc1)C(C)CCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D18 compound treatment 0.059 0.0478 0.11 0.167 0.156 0.37 0.364 0.36769659666908 0.721382651830849 0.6912 0.846 1082112 TimTec1_001492 COc1cccc(NC(=S)Nc2ccccc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D19 compound treatment 0.462 0.451 1.02 0.154 0.143 0.34 0.251 0.25469659666908 0.499688351705877 1.07 0.9055 1198422 TimTec1_001493 NC(=O)CCNC(=O)C(c1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D20 compound treatment 0.067 0.0558 0.13 -1.062 -1.07 -2.52 0.264 0.26769659666908 0.525193005702555 -1.0809 -0.4189 1112637 TimTec1_001494 CCC(C)NC(=O)c1ccc(Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D21 compound treatment -0.5 -0.511 -1.15 -0.214 -0.225 -0.53 0.282 0.28569659666908 0.560507142005648 -0.6466 -0.4666 3210649 TimTec1_001495 Fc1ccc(cc1)c2cs/c(=N\c3ccccc3)/n2Cc4cccnc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D22 compound treatment 0.0 -0.0112 -0.03 0.5 0.489 1.15 0.759 0.76269659666908 1.49633175403761 1.5141 0.8019 1228411 TimTec1_001496 OC1(C2C(=O)NC(=O)NC2=O)C(=O)c3ccccc3C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D23 mock treatment 0.143 0.132 0.3 0.077 0.0664 0.16 0.302 0.30569659666908 0.599745071231307 0.608 0.8846 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 D24 mock treatment 0.176 0.165 0.37 0.2 0.189 0.45 -0.079 -0.0753034033309196 -0.147737480517493 0.3865 0.6455 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E01 compound treatment -0.667 -0.678 -1.53 -0.833 -0.844 -1.98 -1.161 -1.15730340333092 -2.27050945162563 -3.3392 -0.9877 1636299 TimTec1_001497 COc1ccc2C=CC3C=CC(O)C4Oc1c2C43CCN(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E02 compound treatment -0.437 -0.448 -1.01 -0.75 -0.761 -1.79 -0.627 -0.62330340333092 -1.22285674130054 -2.3223 -0.9712 3083205 TimTec1_001498 CC(C)(C)C1C/C(=C\c2ccc3OCOc3c2)/C(=O)\C(=C\c4ccc5OCOc5c4)\C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E03 compound treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 0.22 0.22369659666908 0.438869561406106 0.4717 0.7907 3210650 TimTec1_001499 Cn1c(=O)c(C2=NNC3=NNC(C23)c4ccccc4)c(O)c5ccccc15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E04 compound treatment -0.727 -0.738 -1.66 -0.545 -0.556 -1.31 -0.284 -0.28030340333092 -0.549926255080496 -2.0327 -0.9298 3083208 TimTec1_001500 O=C(N1CCCCC1)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E05 compound treatment 0.143 0.132 0.3 0.154 0.143 0.34 -0.065 -0.0613034033309196 -0.120270930059532 0.2969 0.638 1501857 TimTec1_001501 COc1ccc(NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc3ccc(OC)cc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E06 compound treatment -0.133 -0.144 -0.32 0.02 0.00942 0.02 -0.034 -0.0303034033309196 -0.0594521397597608 -0.2092 -0.6317 1493097 TimTec1_001502 CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cnnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E07 compound treatment -0.933 -0.944 -2.13 -1.083 -1.09 -2.57 -1.36 -1.35630340333092 -2.66092684742094 -4.2503 -0.9955 3210651 TimTec1_001503 Oc1ccc(/C=N/c2ccc(cc2)N3CCOCC3)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E08 compound treatment 0.0 -0.0112 -0.03 -0.455 -0.466 -1.1 -0.214 -0.21030340333092 -0.41259350279069 -0.8851 -0.7561 1097150 TimTec1_001504 COc1ccc(NC(=O)c2sc(SC)nc2N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E09 compound treatment 0.533 0.522 1.18 -1.0 -1.01 -2.38 -0.561 -0.55730340333092 -1.09337157485587 -1.3248 -0.4618 3210652 TimTec1_001505 O=C/1Nc2ccccc2\C1=N/N3C(=O)C4C=CC=CC4C3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E10 compound treatment 0.16 0.149 0.34 0.2 0.189 0.45 0.185 0.18869659666908 0.370203185261203 0.6647 0.9929 1413901 TimTec1_001506 O=C(N(c1ccccc1)c2ccccc2)c3c[nH]c4ccccc4c3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E11 compound treatment 0.533 0.522 1.18 0.5 0.489 1.15 1.305 1.30869659666908 2.24122901836088 2.6378 0.9486 3210653 TimTec1_001507 CC(C)(C)C(=O)CSc1ncnc2[nH]cnc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E12 compound treatment 0.2 0.189 0.43 0.25 0.239 0.56 0.418 0.42169659666908 0.827325060740128 1.0486 0.9641 1279481 TimTec1_001508 CCOC(=O)CC(N)c1ccccc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E13 compound treatment 0.333 0.322 0.73 0.6 0.589 1.39 0.6 0.60369659666908 1.18439021669362 1.9032 0.9697 3210654 TimTec1_001509 CCc1sc2sncc2c1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E14 compound treatment -0.083 -0.0942 -0.21 -0.364 -0.375 -0.88 -0.1 -0.0963034033309196 -0.188937306204435 -0.7404 -0.7997 1490642 TimTec1_001510 Cc1ccc(s1)C(C2C(=O)CC(C)(C)CC2=O)C3C(=O)CC(C)(C)CC3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E15 compound treatment 0.154 0.143 0.32 0.2 0.189 0.45 -0.402 -0.39830340333092 -0.781430037511882 -0.008 -0.0084 3082121 TimTec1_001511 CCSc1cc(CC)sc1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E16 compound treatment 0.692 0.681 1.53 0.267 0.256 0.6 0.515 0.51869659666908 1.01762901748457 1.8218 0.9402 3082123 TimTec1_001512 CN(C(=O)CSC(=S)N1CCCC1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E17 compound treatment 0.167 0.156 0.35 0.133 0.122 0.29 0.165 0.16869659666908 0.330965256035544 0.5601 0.9967 3210655 TimTec1_001513 CCOC(=O)/C=C(/C)\Nc1nonc1NC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E18 compound treatment 0.067 0.0558 0.13 -0.098 -0.109 -0.26 -0.098 -0.0943034033309196 -0.185013513281869 -0.1816 -0.5349 3082125 TimTec1_001514 Nc1nnc(o1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E19 compound treatment 0.167 0.156 0.35 0.2 0.189 0.45 0.154 0.15769659666908 0.309384394961432 0.6387 0.9883 1386928 TimTec1_001515 Cc1ccc(C2C(Cc3ccccc3)N4C=Cc5ccccc5C4C2(C#N)C(=O)N)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E20 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 -0.028 -0.0243034033309196 -0.0476807609920632 0.144 0.4411 3082127 TimTec1_001516 CCOC(=O)Cc1ccccc1C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E21 compound treatment -1.136 -1.15 -2.59 -1.4 -1.41 -3.32 -3.205 -3.20130340333092 -6.28062581848796 -7.0349 -0.9306 3210656 TimTec1_001517 O=C/1/C(=C/C2CCCO2)/CC\C1=C/C3CCCO3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E22 compound treatment 0.429 0.418 0.94 0.389 0.378 0.89 0.352 0.35569659666908 0.697839894295454 1.4606 0.9923 1433367 TimTec1_001518 CC(C)C(=O)Nc1ccc(cc1)c2nc3cc(C)ccc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E23 mock treatment 0.125 0.114 0.26 -0.083 -0.0936 -0.22 0.12 0.12369659666908 0.242679915277812 0.1611 0.3872 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 E24 mock treatment 0.294 0.283 0.64 -0.154 -0.165 -0.39 0.034 0.0376965966690804 0.073956819607479 0.1872 0.2498 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F01 compound treatment 0.067 0.0558 0.13 0.0 -0.0106 -0.02 0.23 0.23369659666908 0.458488526018935 0.323 0.6784 1232600 TimTec1_001519 COCC(=O)OCC1CCCN2CCCCC12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F02 compound treatment 0.467 0.456 1.03 0.083 0.0724 0.17 -0.164 -0.16030340333092 -0.314498679726543 0.51 0.4688 3082129 TimTec1_001520 CC(=O)OCc1cnn(n1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F03 compound treatment 0.091 0.0798 0.18 -0.1 -0.111 -0.26 0.126 0.12969659666908 0.254451294045509 0.1006 0.2478 3210657 TimTec1_001521 O=C(CCCN1C(=O)S/C(=C/c2ccccc2)/C1=S)NC3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F04 compound treatment 0.214 0.203 0.46 -0.091 -0.102 -0.24 -0.063 -0.0593034033309196 -0.116347137136966 0.0588 0.1112 1023719 TimTec1_001522 Clc1ncnc2n(cnc12)C3CCCCO3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F05 compound treatment 0.182 0.171 0.39 0.2 0.189 0.45 0.254 0.25769659666908 0.505574041089726 0.7715 0.994 3210658 TimTec1_001523 CCc1nnc(/N=C/2\S/C(=C/c3ccc(cc3)C(=O)O)/C(=O)N2CC=C)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F06 compound treatment 0.167 0.156 0.35 0.182 0.171 0.4 0.271 0.27469659666908 0.538926280931536 0.7468 0.9836 3082133 TimTec1_001524 Brc1ccc(/C=C/C#N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F07 compound treatment 0.1 0.0888 0.2 0.222 0.211 0.5 0.403 0.40669659666908 0.797896613820884 0.8634 0.8982 3082134 TimTec1_001525 Nc1nnc(CCN2C(=O)S/C(=C/c3ccccc3)/C2=O)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F08 compound treatment -0.583 -0.594 -1.34 -0.111 -0.122 -0.29 0.199 0.20269659666908 0.397669735719164 -0.7088 -0.497 1022021 TimTec1_001526 CC1(C)OC2C(CO)OC(C2O1)n3cnc4c(O)ncnc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F09 compound treatment 0.083 0.0718 0.16 0.3 0.289 0.68 1.067 1.07069659666908 2.03522864752117 1.6616 0.7721 3210659 TimTec1_001527 OC(=O)COc1ccccc1/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F10 compound treatment -0.4 -0.411 -0.93 -0.1 -0.111 -0.26 0.39 0.39369659666908 0.772391959824206 -0.2393 -0.1939 3210660 TimTec1_001528 CN(C)c1ccc(cc1)C2=NN(C(C2)NC(Cc3c[nH]c4ccccc34)C(=O)O)C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F11 compound treatment -0.273 -0.284 -0.64 0.0 -0.0106 -0.02 -0.375 -0.37130340333092 -0.728458833057243 -0.8048 -0.8294 1300950 TimTec1_001529 O=C(CN1C(=O)c2ccccc2C1=O)Nc3nnc[nH]3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F12 compound treatment 0.733 0.722 1.63 0.538 0.527 1.24 1.645 1.64869659666908 2.47615860689669 3.0853 0.9605 1127108 TimTec1_001530 CCC(Sc1nc2cccc(CC)c2c(=O)n1c3ccc(OC)cc3)C(=O)NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F13 compound treatment 0.313 0.302 0.68 0.077 0.0664 0.16 0.507 0.51069659666908 1.00193384579431 1.0615 0.8693 3082764 TimTec1_001531 Clc1nc(C#N)c(C#N)nc1C(=C2Nc3ccccc3N2)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F14 compound treatment 0.071 0.0598 0.13 0.333 0.322 0.76 0.045 0.0486965966690804 0.0955376806815914 0.5709 0.7355 3210661 TimTec1_001532 CC(C)C(C(=O)NN1C(=O)/C(=C/c2ccccn2)/N=C1c3ccccc3)c4ccc(Cl)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F15 compound treatment -0.333 -0.344 -0.78 -0.2 -0.211 -0.5 -0.537 -0.53330340333092 -1.04628605978508 -1.338 -0.9601 3082765 TimTec1_001533 C/C=C(/C)\C(=O)OC1CC(O)(C(C)C)C2C(CC(=CCC12C)C)OC(=O)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F16 compound treatment 0.313 0.302 0.68 -0.091 -0.102 -0.24 0.262 0.26569659666908 0.521269212779989 0.5558 0.6246 1203282 TimTec1_001534 CC(O)CNC(=O)C1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F17 compound treatment 0.091 0.0798 0.18 0.364 0.353 0.83 0.37 0.37369659666908 0.733154030598547 1.0072 0.8969 1114140 TimTec1_001535 COc1ccc(CCCC(=O)O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F18 compound treatment 0.059 0.0478 0.11 0.0 -0.0106 -0.02 0.074 0.0776965966690804 0.152432678058797 0.1359 0.7214 1082103 TimTec1_001536 Fc1ccc(NC(=S)Nc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F19 compound treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 -0.056 -0.0523034033309196 -0.102613861907986 -0.2389 -0.7836 1119735 TimTec1_001537 COc1ccc2[nH]cc(CCNC(=O)c3ccco3)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F20 compound treatment 0.25 0.239 0.54 0.2 0.189 0.45 0.377 0.38069659666908 0.746887305827527 0.9993 0.977 3210662 TimTec1_001538 CCOC(=O)C1=C(Nc2ccccc2)OCC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F21 compound treatment -0.077 -0.0882 -0.2 -0.3 -0.311 -0.73 -0.086 -0.0823034033309196 -0.161470755746474 -0.6298 -0.8135 3082768 TimTec1_001539 CC(C)NCC(O)COc1ccc(/C=C/c2cc(C)no2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F22 compound treatment -0.222 -0.233 -0.53 -0.444 -0.455 -1.07 0.17 0.17369659666908 0.340774738341959 -0.7241 -0.5843 3210663 TimTec1_001540 O=C1C(/C(=N/c2ccccc2)/c3ccccc13)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F23 mock treatment -0.083 -0.0942 -0.21 -0.1 -0.111 -0.26 0.059 0.0626965966690804 0.123004231139553 -0.2017 -0.5642 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 F24 mock treatment 0.0 -0.0112 -0.03 -0.308 -0.319 -0.75 0.144 0.14769659666908 0.289765430348602 -0.2799 -0.3482 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G01 compound treatment 0.385 0.374 0.84 -0.692 -0.703 -1.65 0.547 0.55069659666908 1.08040970424563 0.156 0.0727 3210787 TimTec1_001541 CC1=C(NC(=S)NC(=O)c2ccccc2)NCc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G02 compound treatment -0.286 -0.297 -0.67 -0.636 -0.647 -1.52 -0.091 -0.0873034033309196 -0.171280238052888 -1.3638 -0.8162 3082771 TimTec1_001542 N#C/C(=C\c1ccccc1/C=C(\C#N)/c2ccc3OCOc3c2)/c4ccc5OCOc5c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G03 compound treatment 0.154 0.143 0.32 0.333 0.322 0.76 0.299 0.30269659666908 0.593859381847458 0.9666 0.9517 3210788 TimTec1_001543 OC(=O)CC1N=Cc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G04 compound treatment -0.417 -0.428 -0.97 -0.5 -0.511 -1.2 -0.476 -0.47230340333092 -0.92661037564682 -1.7857 -0.9931 3210789 TimTec1_001544 C1Oc2ccc(/C=C/C=N/c3ccc(cc3)N4CCOCC4)cc2O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G05 compound treatment 0.091 0.0798 0.18 0.364 0.353 0.83 0.535 0.53869659666908 1.05686694671023 1.1941 0.8801 1707466 TimTec1_001545 CN1CCN(CC(O)COc2ccccc2OCc3nc(C)no3)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G06 compound treatment 1.326 1.31 2.56 -0.2 -0.211 -0.5 -0.343 -0.33930340333092 -0.665678146296189 0.8104 0.3006 3210790 TimTec1_001546 CC1=C(Oc2ccccc2N1)C(=O)Nc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G07 compound treatment 0.0 -0.0112 -0.03 -0.636 -0.647 -1.52 -0.615 -0.61130340333092 -1.19931398376515 -1.5852 -0.8183 1121781 TimTec1_001547 Cc1ccc(C)n1c2ccc(cc2)C(=O)OCC(=O)c3c(C)c(C)cc(C)c3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G08 compound treatment -1.0 -1.01 -2.28 -1.2 -1.21 -2.85 -1.182 -1.17830340333092 -2.31170927731258 -4.2948 -0.9945 1240166 TimTec1_001548 Nc1[nH]c(=S)sc1C(=O)Nc2nccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G09 compound treatment -0.077 -0.0882 -0.2 0.1 0.0894 0.21 0.148 0.15169659666908 0.297613016193734 0.1785 0.4301 3082775 TimTec1_001549 Brc1ccc(cc1)C2OCC(=S)N2c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G10 compound treatment 0.067 0.0558 0.13 0.667 0.656 1.54 0.079 0.0826965966690804 0.162242160365211 1.0579 0.6791 1301555 TimTec1_001550 CC(C)N(CCC#N)C(=O)c1c[nH]c2ccccc2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G11 compound treatment -0.056 -0.0672 -0.15 0.2 0.189 0.45 0.585 0.58869659666908 1.15496176977438 0.8367 0.6709 1162047 TimTec1_001551 OC(=O)c1ccccc1C(=O)Nc2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G12 compound treatment -0.143 -0.154 -0.35 -0.286 -0.297 -0.7 -0.355 -0.35130340333092 -0.689220903831584 -1.0014 -0.9624 1376806 TimTec1_001552 Cc1ccc(C)c(c1)C2C3CCCC=C3C(=C(N)C2(C#N)C#N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G13 compound treatment 0.25 0.239 0.54 0.786 0.775 1.82 0.324 0.32769659666908 0.642906793379531 1.7352 0.8643 1912519 TimTec1_001553 CN(C)Cc1cc(/C=N/C2CCCCC2)c(S)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G14 compound treatment 0.071 0.0598 0.13 -0.364 -0.375 -0.88 -0.612 -0.60830340333092 -1.1934282943813 -1.1199 -0.7518 1339047 TimTec1_001554 CCc1ccc(s1)C(C2C(=O)CC(C)(C)CC2=O)C3C(=O)CC(C)(C)CC3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G15 compound treatment -0.5 -0.511 -1.15 0.182 0.171 0.4 -1.703 -1.69930340333092 -3.33385733364099 -2.3572 -0.6639 3082839 TimTec1_001555 CCc1cc2cc(sc2s1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G16 compound treatment -0.455 -0.466 -1.05 -0.2 -0.211 -0.5 -0.471 -0.46730340333092 -0.916800893340405 -1.422 -0.9609 3210791 TimTec1_001556 Nc1nonc1OCCNc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G17 compound treatment 0.417 0.406 0.91 0.2 0.189 0.45 0.194 0.19769659666908 0.387860253412749 1.0093 0.9269 1225048 TimTec1_001557 CC(=O)Nc1nonc1NC2=CC(=O)CC(C)(C)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G18 compound treatment -0.083 -0.0942 -0.21 0.357 0.346 0.81 -0.318 -0.31430340333092 -0.616630734764116 -0.0081 -0.0077 1004952 TimTec1_001558 OC(c1nc2ccccc2[nH]1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G19 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 -0.176 -0.17230340333092 -0.338041437261938 0.0302 0.069 1382010 TimTec1_001559 CCOc1ccc(OCC)c(CC2OC(=NC2=O)c3ccccc3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G20 compound treatment 0.0 -0.0112 -0.03 -0.333 -0.344 -0.81 -0.494 -0.49030340333092 -0.961924511949913 -1.0366 -0.8248 3082843 TimTec1_001560 COc1ccc(/C=C(/C#N)\c2ccc(Cl)cc2)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G21 compound treatment 0.231 0.22 0.5 0.1 0.0894 0.21 0.266 0.26969659666908 0.529116798625121 0.713 0.9446 1449158 TimTec1_001561 Brc1cccc(c1)C(CC(=O)c2ccccc2)C(C#N)C(=O)N3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G22 compound treatment 0.357 0.346 0.78 0.467 0.456 1.07 -0.433 -0.42930340333092 -0.842248827811654 0.5837 0.3714 1173213 TimTec1_001562 Clc1ccc(Cl)c(OCC(=O)NCc2ccccc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G23 mock treatment 0.214 0.203 0.46 -0.091 -0.102 -0.24 -0.212 -0.20830340333092 -0.408669709868124 -0.11 -0.1671 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 G24 mock treatment 0.063 0.0518 0.12 -0.118 -0.129 -0.3 -0.163 -0.15930340333092 -0.31253678326526 -0.2876 -0.6387 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H01 compound treatment -0.286 -0.297 -0.67 -0.333 -0.344 -0.81 0.255 0.25869659666908 0.507535937551009 -0.5604 -0.4806 3210792 TimTec1_001563 CN12CCCCC2C(COc3ccccc3Br)CCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H02 compound treatment -0.231 -0.242 -0.55 -1.0 -1.01 -2.38 0.019 0.0226965966690804 0.0445283726882349 -1.662 -0.6813 3082846 TimTec1_001564 Cc1ccc(cc1)C2=NNC3(CCOC(C)(C)C3)S2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H03 compound treatment 0.353 0.342 0.77 0.611 0.6 1.41 0.545 0.54869659666908 1.07648591132306 1.8818 0.9721 3210793 TimTec1_001565 Clc1ccccc1/C=N/C2CCS(=O)(=O)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H04 compound treatment 0.267 0.256 0.58 0.095 0.0844 0.2 -0.012 -0.00830340333091962 -0.0162904176115362 0.4382 0.7182 1272351 TimTec1_001566 CC(C)(C)c1ccc2OCCOCCOCCOc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H05 compound treatment 0.294 0.283 0.64 0.077 0.0664 0.16 0.417 0.42069659666908 0.825363164278845 0.9348 0.8865 3210794 TimTec1_001567 c1nn(c2ccccc2)c3ncn4nnnc4c13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H06 compound treatment -0.937 -0.948 -2.14 0.0 -0.0106 -0.02 -0.141 -0.13730340333092 -0.269375061117035 -1.4038 -0.6516 3082850 TimTec1_001568 COc1cccc(/C=C/C(=O)O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H07 compound treatment 0.056 0.0448 0.1 -0.286 -0.297 -0.7 -0.497 -0.49330340333092 -0.967810201333762 -0.9032 -0.7544 3210795 TimTec1_001569 COc1ccc(cc1OC)C2=N/C(=C/c3c(C)nn(c3N4CCCCC4)c5ccccc5)/C(=O)O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H08 compound treatment -0.462 -0.473 -1.07 -0.077 -0.0876 -0.21 -0.716 -0.71230340333092 -1.39746552635473 -1.5416 -0.8709 3210796 TimTec1_001570 Cn1c(=O)c(C/2=NNC(=O)\C2=C/c3c[nH]c4ccccc34)c(O)c5ccccc15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H09 compound treatment 0.0 -0.0112 -0.03 -0.706 -0.717 -1.69 0.254 0.25769659666908 0.505574041089726 -0.6959 -0.3954 1574162 TimTec1_001571 CCc1cc(c2n[nH]c(C)c2c3nc4ccccc4n3C)c(O)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H10 compound treatment 0.636 0.625 1.41 -0.714 -0.725 -1.7 1.374 1.37769659666908 2.29384937842277 1.1534 0.362 1654421 TimTec1_001572 CS(=O)(=O)N(Cc1ccc(cc1)C(=O)O)c2cccc(Cl)c2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H11 compound treatment 0.267 0.256 0.58 0.308 0.297 0.7 0.51 0.51369659666908 1.00781953517816 1.3187 0.9728 1562719 TimTec1_001573 O=C(CCN1C(=O)c2ccccc2C1=O)Nc3nnc[nH]3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H12 compound treatment -0.588 -0.599 -1.35 -0.75 -0.761 -1.79 -0.743 -0.73930340333092 -1.45043673080936 -2.6502 -0.9926 3210797 TimTec1_001574 Clc1ccc(cc1)N(C(=O)Nc2ccccc2Br)C3=NCCS3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H13 compound treatment 0.133 0.122 0.27 0.2 0.189 0.45 0.525 0.52869659666908 1.0372479820974 1.0147 0.8733 1779116 TimTec1_001575 CCOC(=O)CCc1n[nH]c(=O)[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H14 compound treatment 0.526 0.515 1.16 0.44 0.429 1.01 1.01 1.01369659666908 1.97926916736108 2.396 0.9557 3210798 TimTec1_001576 CC(=O)OC1C(OC2C(OC(=O)C)C(=O)OC12)n3ccc(=O)[nH]c3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H15 compound treatment -0.143 -0.154 -0.35 0.267 0.256 0.6 0.145 0.14869659666908 0.291727326809885 0.3161 0.4187 3082856 TimTec1_001577 CC(C)C1C(O)C/C(=C/CC/C(=C/C1O)/C)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H16 compound treatment 0.2 0.189 0.43 0.174 0.163 0.38 -0.21 -0.20630340333092 -0.404745916945558 0.234 0.3334 1079739 TimTec1_001578 CS(=O)(=O)c1ccc(Br)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H17 compound treatment 0.455 0.444 1.0 0.5 0.489 1.15 0.225 0.22869659666908 0.44867904371252 1.5014 0.9443 1036359 TimTec1_001579 Cc1ccc(CCCC(=O)O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H18 compound treatment -0.375 -0.386 -0.87 -0.1 -0.111 -0.26 -0.061 -0.0573034033309196 -0.1124233442144 -0.7177 -0.784 1014539 TimTec1_001580 S=C(Nc1ccccc1)N2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H19 compound treatment -0.045 -0.0562 -0.13 -0.133 -0.144 -0.34 0.051 0.0546965966690804 0.107309059449289 -0.2062 -0.5478 1593359 TimTec1_001581 Cc1ccc(cc1)c2nc3sc4C(=O)CC(C)(C)Cc4n3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H20 compound treatment 0.938 0.927 2.09 0.867 0.856 2.01 0.418 0.42169659666908 0.827325060740128 2.847 0.9434 1240459 TimTec1_001582 CCOC(=O)C1C(=O)CN(C1=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H21 compound treatment -0.533 -0.544 -1.23 -0.15 -0.161 -0.38 -0.683 -0.67930340333092 -1.33272294313239 -1.6957 -0.9165 3082920 TimTec1_001583 CC12CCCCC2N(CCC(=O)N)c3ccccc31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H22 compound treatment 0.238 0.227 0.51 0.16 0.149 0.35 0.172 0.17569659666908 0.344698531264525 0.6971 0.9822 1468638 TimTec1_001584 O=C1c2ccccc2C(=O)C1(Nc3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H23 mock treatment -0.056 -0.0672 -0.15 0.0 -0.0106 -0.02 0.325 0.32869659666908 0.644868689840814 0.2705 0.4081 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 H24 mock treatment 0.278 0.267 0.6 0.5 0.489 1.15 0.014 0.0176965966690804 0.0347188903818202 1.032 0.7942 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I01 compound treatment 0.571 0.56 1.26 0.875 0.864 2.03 0.813 0.81669659666908 1.60227416294689 2.8277 0.9818 1500758 TimTec1_001585 CCC(=O)NC1CC2C(OC1=O)c3cccc(C)c3NC2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I02 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 -0.275 -0.27130340333092 -0.532269186928949 -0.2282 -0.4098 3082924 TimTec1_001586 CC1CCC/C(=C\c2ccc3OCOc3c2)/C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I03 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.38 -0.37630340333092 -0.738268315363658 -0.591 -0.7546 3210799 TimTec1_001587 COC(=O)C1(C)NC2(CCCCC2)Cc3ccccc31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I04 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 0.346 0.34969659666908 0.686068515527756 0.0955 0.1129 1512799 TimTec1_001588 CC(C)(C)C1CCc2c(C1)sc3NC(NC(=O)c23)c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I05 compound treatment 0.182 0.171 0.39 0.154 0.143 0.34 0.217 0.22069659666908 0.432983872022257 0.6671 0.9949 1550718 TimTec1_001589 Cc1noc(COc2ccccc2OCC(=O)N)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I06 compound treatment 0.188 0.177 0.4 -0.1 -0.111 -0.26 -0.003 6.9659666908038E-4 0.00136665054001028 0.0807 0.1696 3082927 TimTec1_001590 Cc1[nH]c(=O)n(c(=O)c1C)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I07 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.059 0.0626965966690804 0.123004231139553 0.1501 0.7328 1716137 TimTec1_001591 CS(=O)(=O)Nc1cc(NS(=O)(=O)C)cc(c1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I08 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 0.273 0.27669659666908 0.542850073854102 0.4849 0.7677 1611777 TimTec1_001592 COc1ccc(NC(=O)c2sc(=S)[nH]c2N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I09 compound treatment -0.261 -0.272 -0.61 -0.444 -0.455 -1.07 -0.798 -0.79430340333092 -1.55834103617993 -1.8713 -0.9418 3210800 TimTec1_001593 Cc1ccc(cc1)C(=O)/N=c\2/cccc[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I10 compound treatment 0.655 0.644 1.45 0.333 0.322 0.76 0.578 0.58169659666908 1.1412284945454 1.9347 0.9693 1119826 TimTec1_001594 O=C(N1CCCCC1)c2c[nH]c3ccccc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I11 compound treatment -0.444 -0.455 -1.03 -0.308 -0.319 -0.75 -0.465 -0.46130340333092 -0.905029514572708 -1.5476 -0.9921 1603574 TimTec1_001595 Cc1sc(N)c(C(=O)N)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I12 compound treatment -0.2 -0.211 -0.48 0.0 -0.0106 -0.02 0.048 0.0516965966690804 0.10142337006544 -0.2306 -0.4733 1363974 TimTec1_001596 COC(=O)C1(C#N)C(C(N2C1C=Cc3ccccc23)C(=O)c4ccccc4)c5ccc(C)cc5C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I13 compound treatment -0.154 -0.165 -0.37 -0.083 -0.0936 -0.22 -0.199 -0.19530340333092 -0.383165055871446 -0.5633 -0.9748 1916807 TimTec1_001597 CCS(=O)(=O)c1ccsc1S(=O)(=O)CC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I14 compound treatment 0.0 -0.0112 -0.03 0.231 0.22 0.52 0.049 0.0526965966690804 0.103385266526723 0.3445 0.6509 3082931 TimTec1_001598 NC1=C(C#N)C2=CCCCC2C(c3cccs3)C1(C#N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I15 compound treatment -0.333 -0.344 -0.78 -0.1 -0.111 -0.26 -0.533 -0.52930340333092 -1.03843847393995 -1.1976 -0.9059 1914041 TimTec1_001599 CSc1sc(SC)c(CO)c1CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I16 compound treatment -0.417 -0.428 -0.97 -1.0 -1.01 -2.38 -0.452 -0.44830340333092 -0.879524860576029 -2.4376 -0.8987 3082933 TimTec1_001600 CC(C)(Oc1ccccc1Cl)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I17 compound treatment 0.091 0.0798 0.18 0.333 0.322 0.76 0.805 0.80869659666908 1.58657899125663 1.4578 0.8247 1737803 TimTec1_001601 CC(=O)Nc1nonc1Nc2cc(C)nn2c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I18 compound treatment 0.188 0.177 0.4 0.0 -0.0106 -0.02 -0.038 -0.0343034033309196 -0.0672997256048926 0.1769 0.4368 3082935 TimTec1_001602 COc1ccccc1C(=O)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I19 compound treatment 0.308 0.297 0.67 0.091 0.0804 0.19 0.075 0.0786965966690804 0.15439457452008 0.5846 0.8209 1115158 TimTec1_001603 Cc1cc(C)c(C)c(C(=O)O)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I20 compound treatment -0.154 -0.165 -0.37 -0.1 -0.111 -0.26 -0.156 -0.15230340333092 -0.298803508036279 -0.5377 -0.989 3210920 TimTec1_001604 CCNC(=S)Nc1ccc(OC)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I21 compound treatment -0.5 -0.511 -1.15 -0.545 -0.556 -1.31 -0.671 -0.66730340333092 -1.30918018559699 -2.1757 -0.9983 3082938 TimTec1_001605 Clc1ccc(/C(=C\c2ccc3OCOc3c2)/C#N)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I22 compound treatment 0.027 0.0158 0.04 0.091 0.0804 0.19 -0.05 -0.0463034033309196 -0.0908424831402879 0.0774 0.3635 1045982 TimTec1_001606 NC(=O)NS(=O)(=O)c1ccc(N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I23 mock treatment -0.105 -0.116 -0.26 -0.231 -0.242 -0.57 -0.027 -0.0233034033309196 -0.0457188645307803 -0.5057 -0.806 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 I24 mock treatment 0.0 -0.0112 -0.03 0.214 0.203 0.48 0.148 0.15169659666908 0.297613016193734 0.4336 0.7686 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J01 compound treatment 0.214 0.203 0.46 0.167 0.156 0.37 1.628 1.63169659666908 2.46572871159622 1.9 0.7496 1479505 TimTec1_001607 OCCOc1c(Cl)cc(Cl)c2cccnc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J02 compound treatment 0.0 -0.0112 -0.03 -0.667 -0.678 -1.59 0.449 0.45269659666908 0.888143851039899 -0.4221 -0.2313 1009854 TimTec1_001608 COc1ccc(cc1)C(O)C(=O)c2ccc(OC)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J03 compound treatment 0.143 0.132 0.3 0.0 -0.0106 -0.02 -0.455 -0.45130340333092 -0.885410549959878 -0.354 -0.3789 3082941 TimTec1_001609 Cc1sc(/N=C/c2ccc(Br)s2)c(C(=O)N)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J04 compound treatment 0.308 0.297 0.67 0.182 0.171 0.4 0.388 0.39169659666908 0.76846816690164 1.0628 0.9699 1144212 TimTec1_001610 OC(=O)c1ccc2OCCOCCOCCOc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J05 compound treatment -0.273 -0.284 -0.64 -0.167 -0.178 -0.42 -0.421 -0.41730340333092 -0.818706070276258 -1.0837 -0.9673 3210921 TimTec1_001611 Cc1nnc(/N=C/2\S/C(=C/c3ccccc3F)/C(=O)N2CC=C)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J06 compound treatment -0.375 -0.386 -0.87 0.059 0.0484 0.11 -0.091 -0.0873034033309196 -0.171280238052888 -0.5357 -0.5989 1115371 TimTec1_001612 COc1ccc(cc1)C(N)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J07 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 0.229 0.23269659666908 0.456526629557652 0.4889 0.9157 3083016 TimTec1_001613 Brc1ccc(cc1)N2C(=O)C3ON(C(/C=C/c4ccccc4)C3C2=O)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J08 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.125 0.12869659666908 0.252489397584227 0.3885 0.7576 1351925 TimTec1_001614 CCOC(=O)c1[nH]c(C(=O)O)c(C(=O)OCc2ccccc2)c1CCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J09 compound treatment 0.357 0.346 0.78 0.1 0.0894 0.21 -1.546 -1.54230340333092 -3.02583958921957 -1.1755 -0.3753 3083019 TimTec1_001615 COc1cccc(/N=C/C2=C3N(CCC2)c4ccccc4C3(C)C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J10 compound treatment -0.545 -0.556 -1.25 -0.545 -0.556 -1.31 -0.84 -0.83630340333092 -1.64074068755381 -2.4257 -0.9926 1286584 TimTec1_001616 O=C(NCCc1c[nH]c2ccc(OCc3ccccc3)cc12)C4CCCNC4=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J11 compound treatment -0.167 -0.178 -0.4 0.2 0.189 0.45 -0.048 -0.0443034033309196 -0.086918690217722 -0.0248 -0.0409 1208195 TimTec1_001617 NNC(=O)c1cc(n[nH]1)C2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J12 compound treatment 0.143 0.132 0.3 0.083 0.0724 0.17 0.42 0.42369659666908 0.831248853662694 0.7498 0.834 3083022 TimTec1_001618 CC(N)(Cc1ccc2OCOc2c1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J13 compound treatment 0.071 0.0598 0.13 -0.083 -0.0936 -0.22 -0.168 -0.16430340333092 -0.322346265571675 -0.2354 -0.5699 3210922 TimTec1_001619 CN(C)c1ccc(/C=C\2/C(=NN(C2=O)c3nnc(C)c(=O)[nH]3)C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J14 compound treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 -0.231 -0.22730340333092 -0.4459457426325 -0.3991 -0.8015 1414476 TimTec1_001620 Cc1ccc(NC(=O)c2cccc3-c4ccccc4C(=O)c32)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J15 compound treatment 0.6 0.589 1.33 0.727 0.716 1.69 0.928 0.93169659666908 1.82789225599443 2.7947 0.9916 1395626 TimTec1_001621 CC1C(=O)CCC2C(C)(COc3ccc4ccc(=O)oc4c3)CCCC12C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J16 compound treatment 0.154 0.143 0.32 0.083 0.0724 0.17 0.09 0.0936965966690804 0.183823021439324 0.3904 0.9568 1361860 TimTec1_001622 CC1(C)COC(OC1)c2ccc(O)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J17 compound treatment -0.091 -0.102 -0.23 -0.091 -0.102 -0.24 -0.383 -0.37930340333092 -0.744154004747507 -0.7006 -0.8598 3083025 TimTec1_001623 CC(=CC(=O)Nc1ccc(Cl)cc1)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J18 compound treatment 0.0 -0.0112 -0.03 -0.019 -0.0296 -0.07 0.268 0.27169659666908 0.533040591547687 0.253 0.4702 3210923 TimTec1_001624 COc1ccccc1C(=O)N(C(C)C)C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J19 compound treatment 0.182 0.171 0.39 0.2 0.189 0.45 0.383 0.38669659666908 0.758658684595225 0.9176 0.9554 1015339 TimTec1_001625 OC(c1ccccc1)C(O)(c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J20 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 -0.199 -0.19530340333092 -0.383165055871446 -0.5218 -0.8325 1921357 TimTec1_001626 Brc1ccccc1C2OCC3(CO2)COC(OC3)c4ccccc4Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J21 compound treatment 0.167 0.156 0.35 0.2 0.189 0.45 0.452 0.45569659666908 0.894029540423748 0.9762 0.9219 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J22 compound treatment 0.182 0.171 0.39 -0.023 -0.0336 -0.08 -0.283 -0.27930340333092 -0.547964358619213 -0.1397 -0.2071 1236876 TimTec1_001628 OCCC1(C(=O)c2ccccc2C1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J23 mock treatment 0.053 0.0418 0.09 0.1 0.0894 0.21 0.064 0.0676965966690804 0.132813713445967 0.2526 0.9493 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 J24 mock treatment 0.143 0.132 0.3 0.0 -0.0106 -0.02 -0.046 -0.0423034033309196 -0.0829948972951561 0.1093 0.353 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K01 compound treatment -0.125 -0.136 -0.31 0.313 0.302 0.71 -0.11 -0.10630340333092 -0.208556270817264 0.1131 0.141 1634606 TimTec1_001629 CCn1c(=O)c2C(=Nc3cc(C)ccc3Oc2c4ccccc14)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K02 compound treatment -0.154 -0.165 -0.37 0.273 0.262 0.62 -0.013 -0.00930340333091962 -0.0182523140728191 0.1309 0.1816 3083031 TimTec1_001630 COc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K03 compound treatment 0.385 0.374 0.84 0.364 0.353 0.83 -0.32 -0.31630340333092 -0.620554527686681 0.6082 0.4551 3210924 TimTec1_001631 COc1ccc(cc1)C2CC(=NC(=N)N2)c3cc(OC)cc(OC)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K04 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.081 -0.0773034033309196 -0.151661273440059 0.0193 0.0743 3210925 TimTec1_001632 OC(=O)c1cccc(c1)c2ccc(/C=N\n3cnnc3)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K05 compound treatment 0.25 0.239 0.54 0.2 0.189 0.45 0.589 0.59269659666908 1.16280935561951 1.2394 0.9136 1250333 TimTec1_001633 CCOC(=O)CSc1cc(Cl)c2cccc(C)c2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K06 compound treatment -0.054 -0.0652 -0.15 -0.231 -0.242 -0.57 -0.037 -0.0333034033309196 -0.0653378291436097 -0.4507 -0.763 1029874 TimTec1_001634 CCOC(=O)C1(O)c2ccccc2-c3ccccc31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K07 compound treatment 0.273 0.262 0.59 0.182 0.171 0.4 0.398 0.40169659666908 0.788087131514469 1.0286 0.9667 1426581 TimTec1_001635 CC(C)c1cc(NC(=O)c2ccccc2)c(C)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K08 compound treatment -0.429 -0.44 -0.99 -0.4 -0.411 -0.97 -0.405 -0.40130340333092 -0.787315726895731 -1.585 -0.9951 1278979 TimTec1_001636 CN(C)c1ccc(NC(=O)c2sc(=S)[nH]c2N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K09 compound treatment 0.0 -0.0112 -0.03 -0.462 -0.473 -1.11 0.021 0.0246965966690804 0.0484521656108008 -0.6284 -0.5646 3083036 TimTec1_001637 OC(=O)/C=C\C(=O)N1CCN(Cc2ccc3OCOc3c2)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K10 compound treatment 0.231 0.22 0.5 0.235 0.224 0.53 0.302 0.30569659666908 0.599745071231307 0.9371 0.9968 1138966 TimTec1_001638 O=C(NC1CCCCC1)c2c[nH]c3ccccc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K11 compound treatment 0.385 0.374 0.84 -0.2 -0.211 -0.5 0.565 0.56869659666908 1.11572384054872 0.8446 0.5694 3210926 TimTec1_001639 CN(C1CCCCC1)C(=O)CCCOc2ccc(Cl)cc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K12 compound treatment 0.267 0.256 0.58 -0.111 -0.122 -0.29 0.507 0.51069659666908 1.00193384579431 0.7463 0.6266 1449748 TimTec1_001640 Fc1ccc(cc1)C2C(C3C=Cc4ccccc4N3C2(C#N)C#N)C(=O)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K13 compound treatment -0.429 -0.44 -0.99 0.167 0.156 0.37 -0.297 -0.29330340333092 -0.575430909077174 -0.6926 -0.575 3083110 TimTec1_001641 CS(=O)(=O)c1ccc(s1)S(=O)(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K14 compound treatment 0.308 0.297 0.67 -0.455 -0.466 -1.1 0.091 0.0946965966690804 0.185784917900607 -0.1388 -0.107 1649383 TimTec1_001642 Cc1ccc(s1)C2C3CCCC=C3C(C#N)C(N)C2(C#N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K15 compound treatment 0.154 0.143 0.32 0.3 0.289 0.68 -0.622 -0.61830340333092 -1.21304725899413 -0.1214 -0.085 3083113 TimTec1_001643 CC1(C)C(c2nc(no2)c3ccc(Br)cc3)C1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K16 compound treatment 0.308 0.297 0.67 0.636 0.625 1.47 0.389 0.39269659666908 0.770430063362923 1.6805 0.9386 1072463 TimTec1_001644 Oc1ccc(cc1)C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K17 compound treatment -0.083 -0.0942 -0.21 -0.1 -0.111 -0.26 0.193 0.19669659666908 0.385898356951466 -0.0499 -0.0976 3083115 TimTec1_001645 COc1cc(/C=N/c2nonc2NC(=O)C)ccc1OC(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K18 compound treatment 0.054 0.0428 0.1 0.067 0.0564 0.13 -0.212 -0.20830340333092 -0.408669709868124 -0.1036 -0.2352 1266444 TimTec1_001646 OC(=O)c1ccc(COc2ccccc2)o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K19 compound treatment 0.273 0.262 0.59 0.182 0.171 0.4 0.433 0.43669659666908 0.856753507659372 1.0682 0.9574 1199220 TimTec1_001647 COc1ccc(cc1)C2C(C(=O)N)C2(C#N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K20 compound treatment -0.308 -0.319 -0.72 -0.154 -0.165 -0.39 -1.415 -1.41130340333092 -2.7688311527915 -2.2375 -0.7751 3083117 TimTec1_001648 CCNC(=S)Nc1c(C)cccc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K21 compound treatment 0.133 0.122 0.27 0.0 -0.0106 -0.02 -0.591 -0.58730340333092 -1.15222846869436 -0.5211 -0.4398 3210927 TimTec1_001649 O=C/1/C(=C/c2cccc3OCOc32)/CCC\C1=C/c4cccc5OCOc54 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K22 compound treatment -0.308 -0.319 -0.72 -0.471 -0.482 -1.13 -0.024 -0.0203034033309196 -0.0398331751469314 -1.0924 -0.8137 1204849 TimTec1_001650 Oc1ccc2c(=O)c(coc2c1CN3CCCCC3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K23 mock treatment 0.067 0.0558 0.13 0.5 0.489 1.15 0.436 0.43969659666908 0.862639197043221 1.2354 0.8555 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 K24 mock treatment -0.071 -0.0822 -0.19 0.063 0.0524 0.12 0.174 0.17769659666908 0.34862232418709 0.1655 0.4002 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L01 compound treatment -0.765 -0.776 -1.75 -0.75 -0.761 -1.79 -0.292 -0.28830340333092 -0.565621426770759 -2.3697 -0.9236 1427041 TimTec1_001651 C(Cn1c2ccccc2c3ccccc13)c4nc5ccccc5[nH]4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L02 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 0.12 0.12369659666908 0.242679915277812 0.2036 0.7304 1045556 TimTec1_001652 COc1ccc2[n+]([O-])cccc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L03 compound treatment -0.1 -0.111 -0.25 -0.375 -0.386 -0.91 -0.181 -0.17730340333092 -0.347850919568353 -0.8692 -0.8664 3210928 TimTec1_001653 O=C(N1CCN(CC1)C2=NC(=O)/C(=C/c3cccs3)/S2)c4cc5ccccc5oc4=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L04 compound treatment -0.125 -0.136 -0.31 0.118 0.107 0.25 0.063 0.0666965966690804 0.130851816984684 0.0442 0.1057 3083122 TimTec1_001654 COc1ccc(/C=C/C#N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L05 compound treatment -1.241 -1.25 -2.82 -1.25 -1.26 -2.97 -2.083 -2.07930340333092 -4.0793779889285 -5.6969 -0.9857 1566626 TimTec1_001655 Fc1ccc(cc1)C(CC(=O)c2cccs2)SCc3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L06 compound treatment -0.235 -0.246 -0.55 0.333 0.322 0.76 0.178 0.18169659666908 0.356469910032222 0.3234 0.3217 1449697 TimTec1_001656 CC1Cc2cc(OCC(=O)O)ccc2C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L07 compound treatment 0.438 0.427 0.96 0.0 -0.0106 -0.02 0.395 0.39869659666908 0.78220144213062 0.9927 0.8004 3083124 TimTec1_001657 NC1=Cc2ccccc2CN1c3ccccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L08 compound treatment 3.357 3.35 3.59 3.643 3.63 3.83 2.655 2.65869659666908 2.93591117484705 5.982 0.994 3210929 TimTec1_001658 COc1ccc(cc1)N2CC(=O)N(/N=C/c3ccccc3C(=O)O)C2=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L09 compound treatment -0.25 -0.261 -0.59 0.348 0.337 0.79 0.468 0.47169659666908 0.925419883804275 0.6527 0.4821 1667441 TimTec1_001659 NC(=O)c1ccccc1NC(=O)C2COc3ccccc3O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L10 compound treatment -0.4 -0.411 -0.93 -0.92 -0.931 -2.19 -0.728 -0.72430340333092 -1.42100828389012 -2.6194 -0.9458 1921446 TimTec1_001660 CC1=CC(=O)N(CCc2c[nH]c3ccc(OCc4ccccc4)cc23)C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L11 compound treatment -2.167 -2.18 -4.91 0.294 0.283 0.67 0.175 0.17869659666908 0.350584220648373 -2.2473 -0.4524 1703270 TimTec1_001661 Nc1c(C#N)c2nc(C#N)c(C#N)nc2n1Cc3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L12 compound treatment -0.737 -0.748 -1.69 -0.722 -0.733 -1.72 -0.394 -0.39030340333092 -0.765734865821619 -2.4107 -0.9529 1414477 TimTec1_001662 CC(C)Cc1ccc(cc1)C(C)C(=O)NCCc2c[nH]c3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L13 compound treatment 0.278 0.267 0.6 0.294 0.283 0.67 0.558 0.56169659666908 1.10199056531974 1.3684 0.9627 1436746 TimTec1_001663 Nc1c(C#N)c2nc(C#N)c(C#N)nc2n1CCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L14 compound treatment -0.412 -0.423 -0.95 -0.706 -0.717 -1.69 -0.752 -0.74830340333092 -1.46809379896091 -2.3716 -0.9758 1148985 TimTec1_001664 CCCCC1(SCCS1)c2cc(O)cc(O)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L15 compound treatment -0.235 -0.246 -0.55 -0.294 -0.305 -0.72 -0.591 -0.58730340333092 -1.15222846869436 -1.3993 -0.9545 3083129 TimTec1_001665 Nc1cccc(c1)C2=NCCN2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L16 compound treatment -0.429 -0.44 -0.99 -0.062 -0.0726 -0.17 -0.305 -0.30130340333092 -0.591126080767437 -1.0127 -0.8674 3211052 TimTec1_001666 CNC(=S)Nc1ccc(Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L17 compound treatment 0.643 0.632 1.42 0.469 0.458 1.08 1.131 1.13469659666908 2.09476859064027 2.6543 0.9641 3083131 TimTec1_001667 Cc1nc2ccc(Cl)cc2n1CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L18 compound treatment -0.111 -0.122 -0.28 0.28 0.269 0.63 0.126 0.12969659666908 0.254451294045509 0.3538 0.4805 1188527 TimTec1_001668 CN1CCCc2cc(ccc12)c3ccnc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L19 compound treatment 0.125 0.114 0.26 -0.143 -0.154 -0.36 0.215 0.21869659666908 0.429060079099691 0.1873 0.3036 3211053 TimTec1_001669 CC(C)/C=c\1/[nH]c(=O)/c(=C/c2ccccc2)/[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L20 compound treatment 0.333 0.322 0.73 0.267 0.256 0.6 -0.517 -0.51330340333092 -1.00704813055942 0.1857 0.1345 3083134 TimTec1_001670 CCOC(=O)c1sc(NC(=O)C)c(C#N)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L21 compound treatment 0.056 0.0448 0.1 -0.286 -0.297 -0.7 0.238 0.24169659666908 0.474183697709199 -0.0707 -0.0832 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L22 compound treatment 0.133 0.122 0.27 0.588 0.577 1.36 0.624 0.62769659666908 1.23147573176441 1.6538 0.892 1341798 TimTec1_001672 O=C(Nc1ccccc1)OCC2(C(=O)c3ccccc3C2=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L23 mock treatment 0.091 0.0798 0.18 0.267 0.256 0.6 0.25 0.25369659666908 0.497726455244594 0.7395 0.9215 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 L24 mock treatment 0.167 0.156 0.35 0.211 0.2 0.47 0.288 0.29169659666908 0.572278520773346 0.8054 0.9816 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M01 compound treatment 0.077 0.0658 0.15 -0.091 -0.102 -0.24 -0.182 -0.17830340333092 -0.349812816029636 -0.2543 -0.5665 3083213 TimTec1_001673 C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc32)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M02 compound treatment 0.167 0.156 0.35 0.167 0.156 0.37 -0.003 6.9659666908038E-4 0.00136665054001028 0.416 0.8178 3211055 TimTec1_001674 Clc1ccc(cc1)C(CC(=O)c2ccc(Br)cc2)C3CCCCC3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M03 compound treatment -0.364 -0.375 -0.85 -0.182 -0.193 -0.45 -0.642 -0.63830340333092 -1.25228518821979 -1.4728 -0.9336 3083215 TimTec1_001675 COc1ccc2CCC3[C@@](C)(CO)CCC[C@]3(C)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M04 compound treatment 0.182 0.171 0.39 0.143 0.132 0.31 -0.357 -0.35330340333092 -0.69314469675415 0.002 0.0023 3211056 TimTec1_001676 COc1cc(/C=N\n2nnnc2N)cc(Cl)c1OCC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M05 compound treatment 0.0 -0.0112 -0.03 -0.167 -0.178 -0.42 0.399 0.40269659666908 0.790049027975752 0.2004 0.2241 1459549 TimTec1_001677 C=CCCN1C[C@@H]2CC(C1)c3cccc(=O)n3C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M06 compound treatment 0.077 0.0658 0.15 0.4 0.389 0.92 0.459 0.46269659666908 0.907762815652728 1.1387 0.8771 1091851 TimTec1_001678 CC1=C(SCCO1)C(=O)Nc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M07 compound treatment -0.786 -0.797 -1.8 -1.545 -1.56 -3.66 -0.77 -0.76630340333092 -1.503407935264 -4.0182 -0.9247 3083218 TimTec1_001679 OCn1nc(oc1=S)c2ccc(Cl)cc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M08 compound treatment -0.273 -0.284 -0.64 0.111 0.1 0.24 0.065 0.0686965966690804 0.13477560990725 -0.1556 -0.2236 3211058 TimTec1_001680 CN(C)c1ccc(cc1)N/2CC(=O)S\C2=N\C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M09 compound treatment 0.214 0.203 0.46 0.0 -0.0106 -0.02 0.253 0.25669659666908 0.503612144628443 0.5403 0.7939 1163310 TimTec1_001681 CN(C(=O)CSc1ccccc1C(=O)O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M10 compound treatment 0.29 0.279 0.63 0.091 0.0804 0.19 0.252 0.25569659666908 0.50165024816716 0.7617 0.9221 1289766 TimTec1_001682 Cc1ccccc1NC(=O)c2c[nH]c3ccccc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M11 compound treatment 0.1 0.0888 0.2 -0.167 -0.178 -0.42 0.075 0.0786965966690804 0.15439457452008 -0.0365 -0.0747 3211059 TimTec1_001683 O=C/1ON=C(\C1=C\C=C\c2ccccc2)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M12 compound treatment 0.143 0.132 0.3 0.308 0.297 0.7 0.249 0.25269659666908 0.495764558783311 0.8617 0.9495 1227323 TimTec1_001684 O=C(C1C(c2cccnc2)C(C#N)(C#N)C3C=Cc4ccccc4N13)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M13 compound treatment 0.571 0.56 1.26 0.583 0.572 1.35 0.321 0.32469659666908 0.637021103995683 1.8738 0.9598 1914043 TimTec1_001685 CCSc1sc(CN(C)C)cc1/C=N/O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M14 compound treatment -0.25 -0.261 -0.59 -0.5 -0.511 -1.2 -0.68 -0.67630340333092 -1.32683725374854 -1.7994 -0.9551 1340838 TimTec1_001686 CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2C1c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M15 compound treatment -0.333 -0.344 -0.78 0.091 0.0804 0.19 0.172 0.17569659666908 0.344698531264525 -0.1397 -0.1606 1362482 TimTec1_001687 Nc1nonc1NC(=O)CSc2ncccc2C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M16 compound treatment -0.083 -0.0942 -0.21 0.25 0.239 0.56 -0.599 -0.59530340333092 -1.16792364038462 -0.4717 -0.359 1375046 TimTec1_001688 NNC(=O)CSCc1ccc(Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M17 compound treatment 0.182 0.171 0.39 -0.333 -0.344 -0.81 0.464 0.46769659666908 0.917572297959143 0.2854 0.2226 1460899 TimTec1_001689 CC(=O)Nc1nonc1N2CCCC2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M18 compound treatment 0.083 0.0718 0.16 0.111 0.1 0.24 0.2 0.20369659666908 0.399631632180447 0.4606 0.9368 1065783 TimTec1_001690 CNC(=S)Nc1ccc(C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M19 compound treatment -0.143 -0.154 -0.35 -0.545 -0.556 -1.31 -0.237 -0.23330340333092 -0.457717121400197 -1.2195 -0.8541 1042406 TimTec1_001691 Clc1ccc(NC(=O)NC2CCCCC2)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M20 compound treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 0.033 0.0366965966690804 0.0719949231461961 -0.0876 -0.4113 1082102 TimTec1_001692 COc1ccc(NC(=S)Nc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M21 compound treatment -0.077 -0.0882 -0.2 -0.3 -0.311 -0.73 -0.317 -0.31330340333092 -0.614668838302833 -0.8915 -0.9141 3211060 TimTec1_001693 CN1C/C(=C\c2ccccc2C)/C(=O)\C(=C\c3ccccc3C)\C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M22 compound treatment 0.0 -0.0112 -0.03 0.25 0.239 0.56 -0.18 -0.17630340333092 -0.34588902310707 0.1109 0.1677 3083226 TimTec1_001694 O=C(/C(=C\1/NC(=O)c2ccccc2N1)/C#N)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M23 mock treatment -0.286 -0.297 -0.67 0.091 0.0804 0.19 -0.225 -0.22130340333092 -0.434174363864802 -0.5282 -0.6438 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 M24 mock treatment -0.143 -0.154 -0.35 0.077 0.0664 0.16 -0.008 -0.00430340333091962 -0.00844283176640442 -0.1153 -0.3025 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N01 compound treatment 0.0 -0.0112 -0.03 -0.231 -0.242 -0.57 -0.598 -0.59430340333092 -1.16596174392334 -1.0158 -0.783 1397605 TimTec1_001695 Cc1ccc(cc1)N(C2CCS(=O)(=O)C2)S(=O)(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N02 compound treatment 0.0 -0.0112 -0.03 -0.333 -0.344 -0.81 -0.169 -0.16530340333092 -0.324308162032958 -0.6684 -0.7672 1024491 TimTec1_001696 COC(=O)c1ccc(=O)oc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N03 compound treatment -1.0 -1.01 -2.28 -0.636 -0.647 -1.52 -0.713 -0.70930340333092 -1.39157983697088 -2.9975 -0.9754 3211061 TimTec1_001697 O=C(CCCN1C(=O)S/C(=C/c2ccccc2)/C1=S)N3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N04 compound treatment 0.125 0.114 0.26 0.333 0.322 0.76 -0.13 -0.12630340333092 -0.247794200042923 0.443 0.5285 3083229 TimTec1_001698 Brc1cccc(c1)C(=O)C2=CC3Cc4ccccc4C3C=C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N05 compound treatment -0.273 -0.284 -0.64 -0.182 -0.193 -0.45 -0.614 -0.61030340333092 -1.19735208730387 -1.3227 -0.924 1440003 TimTec1_001699 CCc1cc(c2n[nH]c(CCC(=O)O)c2c3nc4ccccc4n3C)c(O)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N06 compound treatment -0.211 -0.222 -0.5 -0.04 -0.0506 -0.12 -0.757 -0.75330340333092 -1.47790328126733 -1.2111 -0.7739 3083231 TimTec1_001700 OC(=O)C1(SCCCS1)C2CCC3OCOC3C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N07 compound treatment 0.1 0.0888 0.2 0.1 0.0894 0.21 0.074 0.0776965966690804 0.152432678058797 0.3251 0.9911 1108575 TimTec1_001701 C[N+](=Cc1ccc(C#N)cc1)[O-] 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N08 compound treatment 0.182 0.171 0.39 -0.111 -0.122 -0.29 0.021 0.0246965966690804 0.0484521656108008 0.0851 0.1766 1363444 TimTec1_001702 OC(CN1C(=O)c2ccccc2C1=O)CN3CCN(CC3)c4ccccc4Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N09 compound treatment 0.417 0.406 0.91 0.2 0.189 0.45 -0.007 -0.00330340333091962 -0.00648093530512148 0.7817 0.7682 1864240 TimTec1_001703 COc1cc(/C=C(\C#N)/c2ccc(Cl)cc2)ccc1OC(=O)C3COc4ccccc4O3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N10 compound treatment -0.7 -0.711 -1.6 0.0 -0.0106 -0.02 -0.194 -0.19030340333092 -0.373355573565031 -1.1554 -0.7019 3082142 TimTec1_001704 CC(=O)O/C(=C\c1cn(C(=O)C)c2ccccc12)/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N11 compound treatment 0.182 0.171 0.39 0.3 0.289 0.68 0.404 0.40769659666908 0.799858510282167 1.0772 0.9629 1722000 TimTec1_001705 Cc1cccc(c1)N2C(=O)c3sc4nccc(=O)n4c3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N12 compound treatment 0.643 0.632 1.42 0.364 0.353 0.83 0.818 0.82169659666908 1.6120836452533 2.233 0.9683 1517994 TimTec1_001706 Cc1c[nH]c2cccc(OCC(O)CN3CCN(CC3)C(c4ccccc4)c5ccccc5)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N13 compound treatment 0.4 0.389 0.88 0.308 0.297 0.7 0.262 0.26569659666908 0.521269212779989 1.2109 0.9792 3082144 TimTec1_001707 Fc1ccc(NC(=O)CSc2nnc3ccccn23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N14 compound treatment -0.462 -0.473 -1.07 0.455 0.444 1.05 -0.159 -0.15530340333092 -0.304689197420128 -0.1881 -0.1234 1606324 TimTec1_001708 CN(C)c1nc2ccc(OCCN3CCOCC3)cc2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N15 compound treatment -0.357 -0.368 -0.83 -0.364 -0.375 -0.88 -0.535 -0.53130340333092 -1.04236226686251 -1.5897 -0.9952 3082146 TimTec1_001709 CC(CC(=O)O)n1ccnc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N16 compound treatment 0.077 0.0658 0.15 0.231 0.22 0.52 -0.248 -0.24430340333092 -0.47929798247431 0.1083 0.1501 3211063 TimTec1_001710 CCNC(=S)Nc1ccc(F)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N17 compound treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 -0.129 -0.12530340333092 -0.24583230358164 0.0465 0.1082 3082148 TimTec1_001711 C(CSc1nc2ccccc2o1)Sc3nc4ccccc4o3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N18 compound treatment 0.059 0.0478 0.11 -0.062 -0.0726 -0.17 0.322 0.32569659666908 0.638983000456966 0.3326 0.4963 1722403 TimTec1_001712 OC(OCC1Cc2ccccc2O1)C3Cc4ccccc4O3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N19 compound treatment 0.091 0.0798 0.18 0.2 0.189 0.45 0.234 0.23769659666908 0.466336111864067 0.6304 0.9414 3211064 TimTec1_001713 COc1ccc(/C=c/2\[nH]c(=O)\c(=C/c3ccc(OC)cc3)\[nH]c2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N20 compound treatment -0.182 -0.193 -0.44 -0.111 -0.122 -0.29 -0.184 -0.18030340333092 -0.353736608952202 -0.6208 -0.9858 1707203 TimTec1_001714 Cc1cccc(Nc2nc3nonc3nc2Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N21 compound treatment 0.083 0.0718 0.16 -0.2 -0.211 -0.5 -0.543 -0.53930340333092 -1.05805743855278 -0.8034 -0.6812 3211065 TimTec1_001715 CC(C)(C)C1(O)C=C(O)C(=O)N1c2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N22 compound treatment -0.1 -0.111 -0.25 0.0 -0.0106 -0.02 -0.136 -0.13230340333092 -0.259565578810621 -0.3089 -0.8542 1565579 TimTec1_001716 O=C(OCCC1(C(=O)c2ccccc2C1=O)c3ccccc3)c4cc5ccccc5oc4=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N23 mock treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.057 0.0606965966690804 0.119080438216987 0.1583 0.7287 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 N24 mock treatment -0.077 -0.0882 -0.2 -0.25 -0.261 -0.61 -0.07 -0.0663034033309196 -0.130080412365947 -0.5438 -0.8271 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O01 compound treatment -0.231 -0.242 -0.55 -0.071 -0.0816 -0.19 -1.031 -1.02730340333092 -2.01546291165885 -1.5896 -0.7581 3211066 TimTec1_001717 CC1=C(C)C2C(=NC(=NC2=O)c3ccc(o3)c4ccc(cc4)C(=O)O)S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O02 compound treatment -0.571 -0.582 -1.31 0.231 0.22 0.52 0.391 0.39469659666908 0.774353856285488 -0.0112 -0.0069 3082153 TimTec1_001718 CCOC(=O)c1[nH]c(C)c(CC(C)C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O03 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.407 -0.40330340333092 -0.791239519818297 -0.4857 -0.6133 1487341 TimTec1_001719 COc1ccc(NC(c2ccc(C)cc2)n3ncc4c(=O)n(C)c5ccccc5c34)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O04 compound treatment -0.5 -0.511 -1.15 -0.364 -0.375 -0.88 -0.824 -0.82030340333092 -1.60935034417328 -2.1031 -0.9707 3082155 TimTec1_001720 Cc1sc2NC(NC(=O)c2c1C)/C=C/c3ccc4OCOc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O05 compound treatment 0.154 0.143 0.32 0.182 0.171 0.4 1.532 1.53569659666908 2.40445329924488 1.8069 0.7348 3211067 TimTec1_001721 CC[C@H]1CN2CCC3(C2C[C@@H]1/C(=C\OC)/C(=O)OC)C(=O)Nc4ccccc43 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O06 compound treatment -0.094 -0.105 -0.24 0.0 -0.0106 -0.02 -0.286 -0.28230340333092 -0.553850048003061 -0.471 -0.7811 1300191 TimTec1_001722 C(Nc1ncnc2nc[nH]c12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O07 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.302 -0.29830340333092 -0.585240391383589 -0.3668 -0.6256 3211068 TimTec1_001723 Cc1nn(c(C)c1/N=C/c2c(O)ccc3ccccc23)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O08 compound treatment -0.333 -0.344 -0.78 0.0 -0.0106 -0.02 0.147 0.15069659666908 0.295651119732451 -0.2916 -0.351 1782754 TimTec1_001724 OC(=O)c1c[nH]c2ccccc2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O09 compound treatment 0.313 0.302 0.68 -0.5 -0.511 -1.2 0.412 0.41569659666908 0.81555368197243 0.1702 0.1061 1165165 TimTec1_001725 C=CCn1nnnc1SCc2cccc(CSc3nnnn3CC=C)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O10 compound treatment 0.077 0.0658 0.15 0.563 0.552 1.3 0.382 0.38569659666908 0.756696788133942 1.2728 0.8423 1284834 TimTec1_001726 CCc1ccccc1NC(=O)c2c[nH]c3ccccc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O11 compound treatment -0.6 -0.611 -1.38 -0.429 -0.44 -1.03 -0.79 -0.78630340333092 -1.54264586448966 -2.2831 -0.9873 3209092 TimTec1_001727 OC(=O)c1ccc(N/C=C/2\C(=O)ON=C2c3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O12 compound treatment 0.267 0.256 0.58 0.133 0.122 0.29 0.378 0.38169659666908 0.74884920228881 0.9315 0.9428 1145898 TimTec1_001728 Nc1nc2CCCCCc2c(c1C#N)c3cccnc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O13 compound treatment 0.5 0.489 1.1 0.846 0.835 1.97 0.733 0.73669659666908 1.44532244604425 2.6053 0.9733 3209093 TimTec1_001729 Cc1cc(C(=O)O)c(s1)S(=O)(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O14 compound treatment 0.214 0.203 0.46 0.538 0.527 1.24 -0.012 -0.00830340333091962 -0.0162904176115362 0.9709 0.7342 1667092 TimTec1_001730 COc1ccc(cc1)c2c[nH]c(=N)s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O15 compound treatment 0.467 0.456 1.03 0.182 0.171 0.4 0.764 0.76769659666908 1.50614123634402 1.6956 0.9081 1602686 TimTec1_001731 Nc1nonc1NC(=O)CSC2=NCCS2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O16 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.208 -0.20430340333092 -0.400822124022992 -0.2603 -0.647 1216965 TimTec1_001732 COc1ccc(cc1OC)S(=O)(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O17 compound treatment -0.333 -0.344 -0.78 0.625 0.614 1.45 0.584 0.58769659666908 1.1529998733131 1.0523 0.5248 3209094 TimTec1_001733 CC(=O)Nc1nonc1Nc2csc(CC#N)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O18 compound treatment 0.0 -0.0112 -0.03 -0.049 -0.0596 -0.14 0.103 0.10669659666908 0.209327675436002 0.0254 0.1003 3082865 TimTec1_001734 Cc1cccc(C)c1NS(=O)(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O19 compound treatment -0.091 -0.102 -0.23 0.1 0.0894 0.21 0.05 0.0536965966690804 0.105347162988006 0.0493 0.1498 3209095 TimTec1_001735 OC(=O)Nc1cc(Cl)cc(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O20 compound treatment -0.385 -0.396 -0.89 -0.067 -0.0776 -0.18 -0.414 -0.41030340333092 -0.804972795047278 -1.0857 -0.8928 3082867 TimTec1_001736 OC(=O)c1ccc(/N=C/c2ccc(o2)c3ccc(Cl)cc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O21 compound treatment 0.267 0.256 0.58 0.077 0.0664 0.16 -0.101 -0.0973034033309196 -0.190899202665718 0.3129 0.4989 1913174 TimTec1_001737 CN1C/C(=C\c2ccc3OCOc3c2)/C(=O)\C(=C\c4ccc5OCOc5c4)\C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O22 compound treatment 0.133 0.122 0.27 0.333 0.322 0.76 0.259 0.26269659666908 0.51538352339614 0.894 0.9339 1594528 TimTec1_001738 NC(=O)c1ccc(OC2CSC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O23 mock treatment 0.143 0.132 0.3 0.077 0.0664 0.16 0.081 0.0846965966690804 0.166165953287777 0.3577 0.9549 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 O24 mock treatment 0.0 -0.0112 -0.03 0.214 0.203 0.48 0.009 0.0126965966690804 0.0249094080754055 0.2761 0.5754 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P01 compound treatment -2.85 -2.86 -6.45 -2.857 -2.87 -6.75 -1.846 -1.84230340333092 -3.61440852760445 -9.705 -0.9697 1562676 TimTec1_001739 S=c1oc(Cc2ccccc2)nn1CN3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P02 compound treatment 0.444 0.433 0.98 0.19 0.179 0.42 0.109 0.11269659666908 0.221099054203699 0.9346 0.8608 1066227 TimTec1_001740 CC(=O)Nc1nc(C)cs1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P03 compound treatment -0.2 -0.211 -0.48 -0.588 -0.599 -1.41 -0.961 -0.95730340333092 -1.87813015936905 -2.1722 -0.9069 3209096 TimTec1_001741 Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1c4ccc(C)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P04 compound treatment 0.286 0.275 0.62 0.429 0.418 0.98 0.133 0.13669659666908 0.26818456927449 1.0808 0.9055 1472764 TimTec1_001742 OCCNC(=O)c1ccc2OCCOCCOCCOc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P05 compound treatment -0.125 -0.136 -0.31 0.353 0.342 0.81 1.7 1.70369659666908 2.50908639614534 1.7365 0.6545 1707455 TimTec1_001743 C(N1CCCc2ccccc12)c3cn4ccccc4n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P06 compound treatment 0.067 0.0558 0.13 1.381 1.37 2.73 0.619 0.62269659666908 1.221666249458 2.3532 0.7865 1631427 TimTec1_001744 COc1ccc2c(CCC3=C(C)C(=O)CCC32C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P07 compound treatment -0.125 -0.136 -0.31 -0.214 -0.225 -0.53 -1.117 -1.11330340333092 -2.18418600732918 -1.7433 -0.7686 1684686 TimTec1_001745 N1C(Nc2cccc3cccc1c23)c4ccncc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P08 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.01 -0.00630340333091962 -0.0123666246889703 -0.0361 -0.9612 1244779 TimTec1_001746 C(OCc1ccccc1)C(CSc2ccccc2)OCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P09 compound treatment 0.222 0.211 0.48 0.64 0.629 1.48 0.536 0.53969659666908 1.05882884317151 1.7406 0.9252 3082946 TimTec1_001747 Clc1ccccc1/C=C/C(=O)Nc2nnc[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P10 compound treatment 0.0 -0.0112 -0.03 -0.962 -0.973 -2.29 1.796 1.79969659666908 2.56374535917371 0.1447 0.0421 3209097 TimTec1_001748 O=C/1OC(=N\C1=C/c2c[nH]c3ccccc23)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P11 compound treatment -0.579 -0.59 -1.33 -1.0 -1.01 -2.38 -0.834 -0.83030340333092 -1.62896930878611 -3.0811 -0.9707 1718471 TimTec1_001749 CCCc1cc(=O)n2c3C(=O)N(Cc4ccccc4)C(=O)c3sc2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P12 compound treatment 0.368 0.357 0.8 0.389 0.378 0.89 0.55 0.55369659666908 1.08629539362948 1.6055 0.992 1434439 TimTec1_001750 Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P13 compound treatment -1.407 -1.42 -3.2 -1.6 -1.61 -3.79 -1.015 -1.01130340333092 -1.98407256827832 -5.1786 -0.9699 3209098 TimTec1_001751 Cc1nnc(C)n1/N=C/C=C\c2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P14 compound treatment 0.19 0.179 0.4 0.091 0.0804 0.19 0.113 0.11669659666908 0.228946640048831 0.4741 0.947 1284591 TimTec1_001752 CS(=O)(=O)Cc1ccc(Oc2ccc(NS(=O)(=O)C)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P15 compound treatment 0.071 0.0598 0.13 0.133 0.122 0.29 -0.123 -0.11930340333092 -0.234060924813942 0.109 0.276 1689423 TimTec1_001753 COc1cc-2c(CC3N(C)CCc4c(OC)c(OC)c(OC)c2c34)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P16 compound treatment -0.571 -0.582 -1.31 -0.692 -0.703 -1.65 -0.548 -0.54430340333092 -1.06786692085919 -2.3284 -0.9845 3082952 TimTec1_001754 CCNC(=S)N1CCOCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P17 compound treatment 0.071 0.0598 0.13 0.231 0.22 0.52 0.123 0.12669659666908 0.248565604661661 0.5207 0.8817 1735540 TimTec1_001755 CCCCn1c(=O)oc2cc(Br)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P18 compound treatment 0.714 0.703 1.58 0.25 0.239 0.56 0.482 0.48569659666908 0.952886434262236 1.79 0.9262 3209099 TimTec1_001756 FC(F)(F)c1cccc(NC(=O)CSc2cccc3cccnc23)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P19 compound treatment -0.067 -0.0782 -0.18 -0.231 -0.242 -0.57 -0.247 -0.24330340333092 -0.477336086013027 -0.7054 -0.9248 3082954 TimTec1_001757 CCN1CC(=O)N(C1=S)c2ccccc2OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P20 compound treatment -0.267 -0.278 -0.63 -0.071 -0.0816 -0.19 -0.503 -0.49930340333092 -0.979581580101459 -1.0384 -0.8809 1412266 TimTec1_001758 CC(=O)n1c2ccc(C)cc2c3nc4ccccc4nc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P21 compound treatment -0.238 -0.249 -0.56 -0.682 -0.693 -1.63 -0.073 -0.0693034033309196 -0.135966101749795 -1.3434 -0.7771 3209100 TimTec1_001759 Cc1cn(C2CC(NC(=O)C(C)(C)C)C(CO)O2)c(=O)[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P22 compound treatment -0.294 -0.305 -0.69 0.333 0.322 0.76 -0.178 -0.17430340333092 -0.341965230184504 -0.1567 -0.1451 1065752 TimTec1_001760 O=C1C(=Cc2c[nH]c3ccccc23)C(=O)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P23 mock treatment 0.118 0.107 0.24 0.0 -0.0106 -0.02 0.049 0.0526965966690804 0.103385266526723 0.1843 0.7003 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2067 P24 mock treatment 0.133 0.122 0.27 0.0 -0.0106 -0.02 0.22 0.22369659666908 0.438869561406106 0.3976 0.767 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A01 compound treatment 0.071 0.0598 0.13 0.083 0.0724 0.17 0.132 0.13569659666908 0.266222672813207 0.3299 0.9601 1440335 TimTec1_002465 COc1ccc2N(C(=O)CN3C(=O)CCC3=O)C(C)(C)C=C(C)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A02 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 -0.162 -0.15830340333092 -0.310574886803977 -0.4799 -0.8199 3210671 TimTec1_002466 Oc1ccccc1/C=N/c2ccc(cc2)C(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A03 compound treatment 0.182 0.171 0.39 -0.1 -0.111 -0.26 0.398 0.40169659666908 0.788087131514469 0.5271 0.5762 1235611 TimTec1_002467 CCSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A04 compound treatment 0.5 0.489 1.1 0.364 0.353 0.83 -0.404 -0.40030340333092 -0.785353830434448 0.6627 0.4173 3210672 TimTec1_002468 CC(NC(=O)/C=C/c1cccc2ccccc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A05 compound treatment 0.182 0.171 0.39 -0.273 -0.284 -0.67 0.315 0.31869659666908 0.625249725227985 0.1981 0.1997 3210673 TimTec1_002469 C[S+](C)c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A06 compound treatment 0.167 0.156 0.35 0.222 0.211 0.5 0.104 0.10769659666908 0.211289571897285 0.6119 0.9495 3083610 TimTec1_002470 COC(=O)COc1c(C)cc(Br)cc1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A07 compound treatment -0.083 -0.0942 -0.21 -0.3 -0.311 -0.73 -0.126 -0.12230340333092 -0.239946614197791 -0.6829 -0.856 3210674 TimTec1_002471 Oc1cc(=O)n(n2c(=O)cc(O)n(c3ccccc3)c2=S)c(=S)n1c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A08 compound treatment -0.154 -0.165 -0.37 0.333 0.322 0.76 0.342 0.34569659666908 0.678220929682624 0.6145 0.5672 1664815 TimTec1_002472 Cn1c(Cl)c(CN)c2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A09 compound treatment 0.333 0.322 0.73 0.1 0.0894 0.21 0.141 0.14469659666908 0.283879740964753 0.7042 0.8727 3083613 TimTec1_002473 CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n3c1ccc4ccccc43 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A10 compound treatment 0.462 0.451 1.02 0.1 0.0894 0.21 0.265 0.26869659666908 0.527154902163838 1.0125 0.8699 3210675 TimTec1_002474 COc1ccc2ccccc2c1/C=N/c3ccc(C)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A11 compound treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 0.336 0.33969659666908 0.666449550914927 0.5732 0.7604 3210676 TimTec1_002475 Cc1ccc(cc1)N2C(=O)NC(=O)/C(=C/NCCC3=CCCCC3)/C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A12 compound treatment 0.067 0.0558 0.13 0.583 0.572 1.35 0.224 0.22769659666908 0.446717147251237 1.108 0.7779 3083616 TimTec1_002476 CCn1c2ccccc2c3cc(/C=N/c4cccc(C#N)c4)ccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A13 compound treatment -0.5 -0.511 -1.15 0.273 0.262 0.62 0.384 0.38769659666908 0.760620581056508 0.1303 0.0862 1250862 TimTec1_002477 CC(N1C(=O)c2ccccc2C1=O)C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A14 compound treatment 0.167 0.156 0.35 0.3 0.289 0.68 0.191 0.19469659666908 0.381974564028901 0.8164 0.9537 1382898 TimTec1_002478 NC(=O)c1cccc(c1)N2C(=O)c3ccccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A15 compound treatment 0.273 0.262 0.59 0.1 0.0894 0.21 0.253 0.25669659666908 0.503612144628443 0.7529 0.9367 3210677 TimTec1_002479 Cc1ccc(C(=O)c2ccn(n2)C(=O)c3ccc(F)cc3)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A16 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.019 -0.0153034033309196 -0.0300236928405167 -0.0462 -0.9961 3083617 TimTec1_002480 COc1cc(OC)c(/C=N/O)cc1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A17 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.211 0.21469659666908 0.421212493254559 0.4511 0.7897 3210678 TimTec1_002481 Clc1cc(NC(=O)C2CC2)ccc1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A18 compound treatment 0.214 0.203 0.46 0.0 -0.0106 -0.02 0.517 0.52069659666908 1.02155281040714 0.8394 0.7498 3210679 TimTec1_002482 Cc1c(Cc2ccccc2)sc(/N=C/c3ccc4ccccc4c3)c1C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A19 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 -0.084 -0.0803034033309196 -0.157546962823908 -0.3372 -0.7803 3083619 TimTec1_002483 CCOc1ccc(/N=C\2/C(=O)Nc3ccc(C)c(Br)c23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A20 compound treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 0.012 0.0156965966690804 0.0307950974592544 0.3142 0.5821 1596328 TimTec1_002484 Oc1ccc(cc1)C2N(CCN2c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A21 compound treatment 0.231 0.22 0.5 -0.2 -0.211 -0.5 -0.093 -0.0893034033309196 -0.175204030975454 -0.1011 -0.14 3210680 TimTec1_002485 CCN(CC)c1ccc(/C=N/c2ccc(Br)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A22 compound treatment -0.083 -0.0942 -0.21 -0.1 -0.111 -0.26 -0.103 -0.0993034033309196 -0.194822995588284 -0.3852 -0.9924 3210681 TimTec1_002486 CCc1c(O)nc(SCC(=O)NC(C)(C)C)n(c2ccc(F)cc2)c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A23 mock treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.134 -0.13030340333092 -0.255641785888055 -0.2949 -0.8549 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 A24 mock treatment -0.333 -0.344 -0.78 0.0 -0.0106 -0.02 -0.193 -0.18930340333092 -0.371393677103748 -0.6767 -0.7864 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B01 compound treatment 0.778 0.767 1.73 0.533 0.522 1.23 0.616 0.61969659666908 1.21578056007415 2.4094 0.9856 3210682 TimTec1_002487 CCc1n[nH]c(=O)n1Nc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B02 compound treatment -1.0 -1.01 -2.28 0.364 0.353 0.83 -0.188 -0.18430340333092 -0.361584194797334 -1.0447 -0.4259 1134528 TimTec1_002488 Clc1cccc(NC(=O)NCCN2Cc3ccccc3C2=O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B03 compound treatment 0.0 -0.0112 -0.03 0.273 0.262 0.62 -0.22 -0.21630340333092 -0.424364881558388 0.0969 0.1292 1695505 TimTec1_002489 COC(=O)c1ccccc1NC(=O)c2c(C)nc3ccccn23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B04 compound treatment 0.083 0.0718 0.16 0.182 0.171 0.4 1.112 1.11569659666908 2.07743905772777 1.5257 0.7189 1061354 TimTec1_002490 OC(=O)CCCN1C(=O)c2ccccc2C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B05 compound treatment 0.091 0.0798 0.18 -0.1 -0.111 -0.26 -0.197 -0.19330340333092 -0.37924126294888 -0.2653 -0.5372 3210683 TimTec1_002491 C/C(=N\n1cnnc1)/c2ccc(cc2)n3cnnn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B06 compound treatment 0.294 0.283 0.64 0.176 0.165 0.39 -0.114 -0.11030340333092 -0.216403856662396 0.4678 0.6016 1660739 TimTec1_002492 Clc1cccc(NC(=O)C2CN(Cc3ccccc3)C(=O)C2)c1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B07 compound treatment 0.182 0.171 0.39 0.2 0.189 0.45 0.128 0.13169659666908 0.258375086968075 0.6288 0.9777 1742832 TimTec1_002493 CCOC(=O)N(C)CCc1cc2OCOc2cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B08 compound treatment -0.364 -0.375 -0.85 -0.2 -0.211 -0.5 -0.125 -0.12130340333092 -0.237984717736508 -0.9117 -0.9039 3083672 TimTec1_002494 Cc1ccc2nc(=S)nc(c3ccccc3)n2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B09 compound treatment 0.846 0.835 1.88 0.545 0.534 1.26 0.537 0.54069659666908 1.0607907396328 2.4247 0.9701 3210684 TimTec1_002495 N=C1S/C(=C\2/C(=O)NN(C2=O)c3ccccc3)/SC=C1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B10 compound treatment 0.6 0.589 1.33 0.1 0.0894 0.21 -0.118 -0.11430340333092 -0.224251442507528 0.7583 0.5566 1574189 TimTec1_002496 COc1ccc(cc1)C(C#N)N2N=C(C)CC2c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B11 compound treatment 0.364 0.353 0.8 -1.182 -1.19 -2.81 -0.365 -0.36130340333092 -0.708839868444414 -1.5699 -0.5231 3083674 TimTec1_002497 O=C1NN=C(CC(N1)c2ccco2)c3cc4ccccc4oc3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B12 compound treatment 0.389 0.378 0.85 0.615 0.604 1.42 0.946 0.94969659666908 1.86320639229752 2.3883 0.9577 1539134 TimTec1_002498 Sc1nc2cc(ccc2s1)C(=O)N3CCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B13 compound treatment 0.381 0.37 0.83 0.438 0.427 1.01 0.417 0.42069659666908 0.825363164278845 1.5383 0.9957 3083676 TimTec1_002499 OCc1cn(nn1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B14 compound treatment -0.167 -0.178 -0.4 0.182 0.171 0.4 0.172 0.17569659666908 0.344698531264525 0.2 0.3005 1459359 TimTec1_002500 Clc1ccc(CCN2CC(CC2=O)C(=O)OCC(=O)c3ccc(Cl)cc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B15 compound treatment 0.0 -0.0112 -0.03 0.083 0.0724 0.17 0.305 0.30869659666908 0.605630760615156 0.4335 0.6885 1402941 TimTec1_002501 CN(C)Cc1nnnn1CCn2nnnc2CN(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B16 compound treatment 0.077 0.0658 0.15 0.091 0.0804 0.19 -0.09 -0.0863034033309196 -0.169318341591605 0.0971 0.3303 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B17 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.036 0.0396965966690804 0.0778806125300449 0.2877 0.635 3083678 TimTec1_002503 COC(=O)c1c(C)c(C)[nH]c(=O)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B18 compound treatment 0.059 0.0478 0.11 0.108 0.0974 0.23 0.007 0.0106965966690804 0.0209856151528397 0.2067 0.8132 1544714 TimTec1_002504 CCOc1ccc(c2ccccc12)S(=O)(=O)NCC3CCCO3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B19 compound treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 0.345 0.34869659666908 0.684106619066473 0.6263 0.777 1721791 TimTec1_002505 CC(C)C(C)(NC(=O)c1cccnc1Oc2ccc(Cl)cc2)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B20 compound treatment -0.182 -0.193 -0.44 -0.333 -0.344 -0.81 -0.296 -0.29230340333092 -0.573469012615891 -1.0491 -0.9692 1358324 TimTec1_002506 CCOC(=O)CN(C)c1nc(cs1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B21 compound treatment 0.167 0.156 0.35 0.2 0.189 0.45 0.09 0.0936965966690804 0.183823021439324 0.5662 0.9493 1160634 TimTec1_002507 O=C(NCc1nc(cs1)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B22 compound treatment 0.909 0.898 2.02 0.0 -0.0106 -0.02 -0.042 -0.0383034033309196 -0.0751473114500244 1.1106 0.5484 1033354 TimTec1_002508 O=C(Nc1cccc(c1)C2=NCCN2)Nc3cccc(c3)C4=NCCN4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B23 mock treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 -0.046 -0.0423034033309196 -0.0829948972951561 0.1774 0.6139 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 B24 mock treatment -0.304 -0.315 -0.71 -0.154 -0.165 -0.39 0.404 0.40769659666908 0.799858510282167 -0.1719 -0.1511 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C01 compound treatment 0.154 0.143 0.32 0.333 0.322 0.76 0.051 0.0546965966690804 0.107309059449289 0.6857 0.8253 1317591 TimTec1_002509 Brc1ccccc1OCc2ccc(o2)C(=O)Nc3ccc(I)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C02 compound treatment 0.267 0.256 0.58 0.25 0.239 0.56 -0.239 -0.23530340333092 -0.461640914322763 0.3916 0.4215 3210802 TimTec1_002510 Oc1ccc(Br)cc1/C=N/CCC2=CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C03 compound treatment 0.25 0.239 0.54 0.5 0.489 1.15 -0.532 -0.52830340333092 -1.03647657747866 0.3771 0.2299 3083683 TimTec1_002511 COC(=O)c1ccc(cc1)n2nnnc2SCC(=O)NC(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C04 compound treatment -1.909 -1.92 -4.33 0.3 0.289 0.68 0.456 0.45969659666908 0.90187712626888 -1.5851 -0.3543 3210803 TimTec1_002512 O=C(Nc1nccs1)/C=C/c2cccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C05 compound treatment 0.571 0.56 1.26 0.833 0.822 1.93 2.198 2.20169659666908 2.76020720520216 3.4392 0.9555 1542712 TimTec1_002513 CCOc1ccc(NC(=O)CSc2nnnn2CC(=O)O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C06 compound treatment -0.111 -0.122 -0.28 0.18 0.169 0.4 0.121 0.12469659666908 0.244641811739095 0.2124 0.3913 3083686 TimTec1_002514 COc1cc(/C=N/O)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C07 compound treatment 0.417 0.406 0.91 0.2 0.189 0.45 0.19 0.19369659666908 0.380012667567618 1.0048 0.9251 1452827 TimTec1_002515 O=C(CSc1nc2scc(c3cccs3)c2c(=O)n1c4ccccc4)NCc5ccco5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C08 compound treatment 0.385 0.374 0.84 0.733 0.722 1.7 0.157 0.16069659666908 0.315270084345281 1.6497 0.8579 1593834 TimTec1_002516 OCc1ccccc1CN2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C09 compound treatment -0.333 -0.344 -0.78 0.692 0.681 1.6 -0.018 -0.0143034033309196 -0.0280617963792338 0.4614 0.2591 1361213 TimTec1_002517 COC(=O)c1cc(c(C)o1)c2cncnc2c3ccc(OC)c(C)c3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C10 compound treatment 0.143 0.132 0.3 -1.25 -1.26 -2.97 -0.239 -0.23530340333092 -0.461640914322763 -1.8071 -0.5992 3210804 TimTec1_002518 COc1ccc2ccccc2c1/C=N/c3cccc(CO)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C11 compound treatment 0.154 0.143 0.32 0.077 0.0664 0.16 0.056 0.0596965966690804 0.117118541755704 0.3437 0.9128 1240365 TimTec1_002519 Clc1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C12 compound treatment 0.2 0.189 0.43 0.143 0.132 0.31 0.097 0.10069659666908 0.197556296668304 0.5396 0.9581 3083730 TimTec1_002520 Cc1cc(C)cc(/N=C/c2ccc(C#N)cc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C13 compound treatment 0.167 0.156 0.35 0.273 0.262 0.62 -0.041 -0.0373034033309196 -0.0731854149887414 0.517 0.724 3083732 TimTec1_002521 N/C(=C\C(=O)c1ccc(Br)cc1)/C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C14 compound treatment 0.375 0.364 0.82 -0.923 -0.934 -2.2 -0.099 -0.0953034033309196 -0.186975409743152 -0.9025 -0.3837 3210805 TimTec1_002522 COc1cc(/C=N/c2cc(C)ccc2C)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C15 compound treatment 0.273 0.262 0.59 0.364 0.353 0.83 0.033 0.0366965966690804 0.0719949231461961 0.8623 0.8437 3210806 TimTec1_002523 CN1CCN(CC1)C(=O)c2ccccc2NC(=O)c3ccc(F)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C16 compound treatment 0.364 0.353 0.8 0.4 0.389 0.92 0.423 0.42669659666908 0.837134543046542 1.4714 0.9983 1638681 TimTec1_002524 Ic1ccc(NC(=O)c2ccccc2C(=O)c3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C17 compound treatment 0.077 0.0658 0.15 -0.533 -0.544 -1.28 0.614 0.61769659666908 1.21185676715158 0.047 0.0266 3083735 TimTec1_002525 Cc1ccsc1/C=N/c2c(C)cc(C)cc2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C18 compound treatment 0.286 0.275 0.62 0.185 0.174 0.41 0.064 0.0676965966690804 0.132813713445967 0.6712 0.8893 3210807 TimTec1_002526 CC(=O)N/C(=C/c1ccccc1)/C(=O)N2CCc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C19 compound treatment 0.083 0.0718 0.16 0.222 0.211 0.5 0.263 0.26669659666908 0.523231109241272 0.6827 0.9228 3210808 TimTec1_002527 CCn1c2ccccc2c3cc(/C=N/c4ccc(OC)cc4)ccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C20 compound treatment -0.176 -0.187 -0.42 0.5 0.489 1.15 -1.183 -1.17930340333092 -2.31367117377386 -0.9146 -0.3493 3083737 TimTec1_002528 COc1cc(NC(=O)c2cccc(Br)c2)nc(OC)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C21 compound treatment 0.722 0.711 1.6 0.077 0.0664 0.16 -0.159 -0.15530340333092 -0.304689197420128 0.8393 0.5123 3210809 TimTec1_002529 COc1cc(/C=N/c2ccc(Br)c(Cl)c2)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C22 compound treatment 0.0 -0.0112 -0.03 0.571 0.56 1.32 0.237 0.24069659666908 0.472221801247916 1.0193 0.7277 3083739 TimTec1_002530 CC1=C(CNC(=S)N1)C(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C23 mock treatment 0.231 0.22 0.5 0.077 0.0664 0.16 0.145 0.14869659666908 0.291727326809885 0.5447 0.9142 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 C24 mock treatment -0.067 -0.0782 -0.18 0.214 0.203 0.48 -0.046 -0.0423034033309196 -0.0829948972951561 0.1266 0.2451 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D01 compound treatment 0.654 0.643 1.45 0.4 0.389 0.92 0.881 0.88469659666908 1.73568312231413 2.3676 0.9705 3210810 TimTec1_002531 CCCc1nncn1NC(=O)OCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D02 compound treatment 0.864 0.853 1.92 0.955 0.944 2.22 1.752 1.75569659666908 2.53912111415426 3.8585 0.9937 1545647 TimTec1_002532 CCC1=NCC(=O)Nc2ccc(Cl)cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D03 compound treatment 0.211 0.2 0.45 0.5 0.489 1.15 -0.478 -0.47430340333092 -0.930534168569386 0.3875 0.2504 3210811 TimTec1_002533 O=C/1Nc2ccccc2\C1=N\N3C(=O)CC(=O)CC3=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D04 compound treatment 0.357 0.346 0.78 0.154 0.143 0.34 0.224 0.22769659666908 0.446717147251237 0.9028 0.9407 1629795 TimTec1_002534 O=C(COc1ccccc1C#N)Nc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D05 compound treatment 0.077 0.0658 0.15 -0.167 -0.178 -0.42 0.331 0.33469659666908 0.656640068608512 0.2236 0.2822 1595606 TimTec1_002535 Cc1cc(C)n(CNc2c(C)n(C)n(c3ccccc3)c2=O)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D06 compound treatment 0.286 0.275 0.62 0.2 0.189 0.45 0.245 0.24869659666908 0.487916972938179 0.8966 0.9899 1277145 TimTec1_002536 CC1=NN(C(=O)Cc2ccccc2)C(C)(C)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D07 compound treatment -0.071 -0.0822 -0.19 0.231 0.22 0.52 0.033 0.0366965966690804 0.0719949231461961 0.234 0.4214 3210812 TimTec1_002537 CC(=O)OC1=NN(N(=C1)O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D08 compound treatment 0.471 0.46 1.04 0.294 0.283 0.67 0.816 0.81969659666908 1.60815985233074 1.9118 0.9436 3210813 TimTec1_002538 CCCc1ccc(OCCNC(=O)c2ccc3ccccc3n2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D09 compound treatment -1.889 -1.9 -4.28 -0.882 -0.893 -2.1 -0.875 -0.87130340333092 -1.70940706369871 -4.6721 -0.922 1241793 TimTec1_002539 CCOC(=O)Cn1c2CCC(Cc2sc1=N)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D10 compound treatment 0.375 0.364 0.82 -0.062 -0.0726 -0.17 -0.47 -0.46630340333092 -0.914838996879122 -0.1533 -0.1236 1587827 TimTec1_002540 OC(=O)CC1(CC(=O)NCc2ccc3OCOc3c2)CCCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D11 compound treatment -0.056 -0.0672 -0.15 0.118 0.107 0.25 0.063 0.0666965966690804 0.130851816984684 0.134 0.4158 3083745 TimTec1_002541 Clc1ccc(CNC(=C(C#N)C#N)Nc2ccccc2)cn1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D12 compound treatment 0.2 0.189 0.43 0.4 0.389 0.92 0.281 0.28469659666908 0.558545245544365 1.0971 0.9505 1378435 TimTec1_002542 CCCC(O)(CCC)C(=O)NN1CCCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D13 compound treatment -0.118 -0.129 -0.29 -0.2 -0.211 -0.5 0.554 0.55769659666908 1.09414297947461 0.1776 0.1437 1537190 TimTec1_002543 CCCC(=O)n1c(=O)oc2cc(Br)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D14 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.05 0.0536965966690804 0.105347162988006 0.0319 0.2871 3083789 TimTec1_002544 COc1ccc(C#N)c(c1)S(=O)Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D15 compound treatment 0.15 0.139 0.31 0.563 0.552 1.3 0.4 0.40369659666908 0.792010924437035 1.3882 0.8935 3241 TimTec1_002545 CN1CCCN=C1/C=C/c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D16 compound treatment 0.857 0.846 1.91 0.846 0.835 1.97 0.585 0.58869659666908 1.15496176977438 2.9022 0.9766 3083792 TimTec1_002546 CNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(OCC(F)(F)F)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D17 compound treatment -0.308 -0.319 -0.72 -0.231 -0.242 -0.57 -0.112 -0.10830340333092 -0.21248006373983 -0.8662 -0.9203 1551509 TimTec1_002547 C(N1CCOCC1)c2ccc(cc2)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D18 compound treatment 0.286 0.275 0.62 0.214 0.203 0.48 0.408 0.41169659666908 0.807706096127298 1.1003 0.9782 3210815 TimTec1_002548 CCC1(C)OC(=O)N2CCc3ccccc3C21C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D19 compound treatment 0.0 -0.0112 -0.03 0.286 0.275 0.65 0.162 0.16569659666908 0.325079566651695 0.5472 0.7544 1026666 TimTec1_002549 Clc1ccccc1NC(=O)Nc2ccccc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D20 compound treatment -1.211 -1.22 -2.75 -1.444 -1.45 -3.42 -1.118 -1.11430340333092 -2.18614790379047 -4.8283 -0.984 3083794 TimTec1_002550 Oc1cc(n[nH]1)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D21 compound treatment 0.375 0.364 0.82 0.333 0.322 0.76 -0.077 -0.0733034033309196 -0.143813687594927 0.8284 0.7355 1273445 TimTec1_002551 CC(=O)Nc1cc2OCCOc2cc1C(=O)c3ccc(Br)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D22 compound treatment 0.176 0.165 0.37 0.25 0.239 0.56 0.435 0.43869659666908 0.860677300581938 1.0366 0.9478 1411171 TimTec1_002552 OCCN1CCN(CC1)S(=O)(=O)Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D23 mock treatment -0.211 -0.222 -0.5 -1.263 -1.27 -3.0 -0.08 -0.0763034033309196 -0.149699376978776 -2.1053 -0.6922 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 D24 mock treatment 0.133 0.122 0.27 0.143 0.132 0.31 -0.004 -3.0340333091962E-4 -5.95245921272659E-4 0.338 0.8141 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E01 compound treatment -0.733 -0.744 -1.68 -0.455 -0.466 -1.1 -0.901 -0.89730340333092 -1.76041637169207 -2.6172 -0.9814 1153857 TimTec1_002553 COc1ccc(NC(=S)N2CCN(C)CC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E02 compound treatment -0.615 -0.626 -1.41 -1.273 -1.28 -3.02 -0.758 -0.75430340333092 -1.47986517772861 -3.4127 -0.9358 1699449 TimTec1_002554 S=C(Nc1sc2CCCc2c1C#N)Nc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E03 compound treatment 0.385 0.374 0.84 -0.1 -0.111 -0.26 0.252 0.25569659666908 0.50165024816716 0.6259 0.6169 1502764 TimTec1_002555 Cc1cc(C)n(n1)C(Nc2cc(C)ccn2)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E04 compound treatment -0.5 -0.511 -1.15 -0.4 -0.411 -0.97 -1.061 -1.05730340333092 -2.07431980549734 -2.4205 -0.9448 1627110 TimTec1_002556 OCc1ccccc1CNc2cccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E05 compound treatment 0.091 0.0798 0.18 0.133 0.122 0.29 0.097 0.10069659666908 0.197556296668304 0.3842 0.978 1382760 TimTec1_002557 CCC(=O)Nc1nc(NC(=O)CC)c2ncn(C(=O)CC)c2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E06 compound treatment -0.333 -0.344 -0.78 0.1 0.0894 0.21 2.044 2.04769659666908 2.69046328910418 1.2269 0.4369 1126108 TimTec1_002558 COc1ccc(CCNc2ccc(C)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E07 compound treatment -2.154 -2.17 -4.88 -2.077 -2.09 -4.91 -2.829 -2.82530340333092 -5.54295274904558 -8.8533 -0.9982 3083800 TimTec1_002559 COc1ccc(cc1)C2=C3NN=C(N)N3NN2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E08 compound treatment 0.833 0.822 1.85 0.444 0.433 1.02 0.406 0.40969659666908 0.803782303204733 2.1222 0.9382 1594522 TimTec1_002560 CNCc1cc2ccccc2s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E09 compound treatment 0.308 0.297 0.67 0.0 -0.0106 -0.02 0.011 0.0146965966690804 0.0288332009979714 0.3886 0.5798 3210930 TimTec1_002561 COc1ccc(c(O)c1)c2ncnc(c2c3cscn3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E10 compound treatment -0.333 -0.344 -0.78 0.2 0.189 0.45 0.211 0.21469659666908 0.421212493254559 0.0526 0.0532 3083802 TimTec1_002562 CCOC(=O)c1ccc(/N=C/c2ccc3ccccc3c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E11 compound treatment 0.455 0.444 1.0 0.5 0.489 1.15 0.526 0.52969659666908 1.03920987855869 1.8423 0.9982 1258628 TimTec1_002563 NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E12 compound treatment 0.056 0.0448 0.1 0.154 0.143 0.34 0.03 0.0336965966690804 0.0661092337623473 0.2913 0.8129 3083804 TimTec1_002564 CCN(CC)c1ccc(/C=N/c2cc(C)cc(C)c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E13 compound treatment 0.067 0.0558 0.13 0.083 0.0724 0.17 0.176 0.17969659666908 0.352546117109656 0.3746 0.9107 3210931 TimTec1_002565 Cc1ccc(O)c(c1)c2cc(no2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E14 compound treatment 1.214 1.2 2.46 1.0 0.989 2.33 1.562 1.56569659666908 2.42404922121032 4.1634 0.9997 1565284 TimTec1_002566 CN(C)c1ccc(cc1)C2N(Cc3ccccc3)CCN2Cc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E15 compound treatment 0.091 0.0798 0.18 0.333 0.322 0.76 -0.796 -0.79230340333092 -1.55441724325736 -0.3556 -0.2045 1532411 TimTec1_002567 O=C(Nc1ccccc1)Nc2ccc(cc2)N3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E16 compound treatment 0.167 0.156 0.35 0.1 0.0894 0.21 0.021 0.0246965966690804 0.0484521656108008 0.3522 0.8543 1209164 TimTec1_002568 N#Cc1ccc(cc1)C2N(CCN2c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E17 compound treatment 0.083 0.0718 0.16 0.214 0.203 0.48 0.07 0.0736965966690804 0.144585092213665 0.4532 0.8625 1709264 TimTec1_002569 OC(c1cccs1)c2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E18 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.046 0.0496965966690804 0.0974995771428743 0.0274 0.2639 3210932 TimTec1_002570 CCn1c2ccccc2c3cc(/C=N/c4ccc(C)cc4O)ccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E19 compound treatment -0.786 -0.797 -1.8 -1.0 -1.01 -2.38 -1.218 -1.21430340333092 -2.38233754991876 -3.7854 -0.9922 3083808 TimTec1_002571 FC(F)(F)Oc1ccc(/N=C/c2ccc[nH]2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E20 compound treatment -0.5 -0.511 -1.15 0.111 0.1 0.24 0.03 0.0336965966690804 0.0661092337623473 -0.4907 -0.4165 1012470 TimTec1_002572 COc1ccc(CNC2CCCCC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E21 compound treatment 0.308 0.297 0.67 -0.1 -0.111 -0.26 0.134 0.13769659666908 0.270146465735773 0.3921 0.5112 3210933 TimTec1_002573 COC(=O)c1ccc(/N=C/c2ccc(Br)s2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E22 compound treatment 0.214 0.203 0.46 0.4 0.389 0.92 0.445 0.44869659666908 0.880296265194767 1.3011 0.9636 1473837 TimTec1_002574 O=C(NCc1ccco1)C2CCCN2S(=O)(=O)c3ccc4ccccc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E23 mock treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 0.035 0.0386965966690804 0.075918716068762 -0.1035 -0.4246 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 E24 mock treatment 0.444 0.433 0.98 0.0 -0.0106 -0.02 0.166 0.16969659666908 0.332927152496827 0.7411 0.7187 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F01 compound treatment -0.048 -0.0592 -0.13 0.0 -0.0106 -0.02 0.129 0.13269659666908 0.260336983429358 0.0589 0.2007 1161969 TimTec1_002575 CN(C)c1ccc(cc1)C2ON2[C@H]3CC[C@H](O)CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F02 compound treatment 0.385 0.374 0.84 -0.364 -0.375 -0.88 -1.117 -1.11330340333092 -2.18418600732918 -1.2833 -0.513 1195693 TimTec1_002576 COc1ccc(cc1OC)C2OC(=O)C(=C(O)C2(C)C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F03 compound treatment -1.0 -1.01 -2.28 -0.083 -0.0936 -0.22 -0.013 -0.00930340333091962 -0.0182523140728191 -1.4536 -0.6348 3210934 TimTec1_002577 CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)\C#N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F04 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.298 0.30169659666908 0.591897485386175 0.4486 0.7136 1326441 TimTec1_002578 Nc1nonc1OCc2ccc3OCOc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F05 compound treatment 0.1 0.0888 0.2 -0.111 -0.122 -0.29 0.011 0.0146965966690804 0.0288332009979714 -0.0329 -0.0939 3210935 TimTec1_002579 Clc1ccc(/C=N/N2C(=O)CNC2=O)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F06 compound treatment 0.135 0.124 0.28 -0.012 -0.0226 -0.05 0.1 0.10369659666908 0.203441986052153 0.2479 0.7095 3083845 TimTec1_002580 CCOC(=O)c1cc(C)[nH]c(=S)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F07 compound treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 -0.04 -0.0363034033309196 -0.0712235185274585 -0.2208 -0.7464 3210936 TimTec1_002581 CCOC(=O)C1C(C)NC(=O)N=C1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F08 compound treatment 0.182 0.171 0.39 0.333 0.322 0.76 0.316 0.31969659666908 0.627211621689268 1.0223 0.9673 1507322 TimTec1_002582 COc1ccc(cc1OC)C(=O)CSc2nc(N)cc(=O)[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F09 compound treatment 0.143 0.132 0.3 0.333 0.322 0.76 0.1 0.10369659666908 0.203441986052153 0.7269 0.8658 1564107 TimTec1_002583 Oc1ccccc1SCC(=O)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F10 compound treatment -0.1 -0.111 -0.25 0.2 0.189 0.45 0.379 0.38269659666908 0.750811098750093 0.5461 0.6012 1190430 TimTec1_002584 OC(=O)c1ccccc1c2nnn[nH]2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F11 compound treatment 0.455 0.444 1.0 0.4 0.389 0.92 0.568 0.57169659666908 1.12160952993257 1.7541 0.9965 3210937 TimTec1_002585 Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/3\SCC(=O)N3CC=C)cc2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F12 compound treatment -0.227 -0.238 -0.54 -0.286 -0.297 -0.7 -0.436 -0.43230340333092 -0.848134517195502 -1.2024 -0.9836 3210938 TimTec1_002586 COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C1c3cccs3)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F13 compound treatment 0.273 0.262 0.59 0.2 0.189 0.45 0.434 0.43769659666908 0.858715404120655 1.0938 0.9652 1386655 TimTec1_002587 COc1ccc(OC)c(c1)C(=O)COc2ccccc2C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F14 compound treatment 0.0 -0.0112 -0.03 0.6 0.589 1.39 0.103 0.10669659666908 0.209327675436002 0.9069 0.6466 1502288 TimTec1_002588 Nc1nc(=O)n(CCC#N)cc1F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F15 compound treatment 0.154 0.143 0.32 -0.182 -0.193 -0.45 0.496 0.49969659666908 0.980352984720197 0.4903 0.4351 1508658 TimTec1_002589 CSC1=C(C#N)C2(CCCCC2)C3=C(CCC3)N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F16 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 -0.01 -0.00630340333091962 -0.0123666246889703 0.1644 0.5086 1232692 TimTec1_002590 Cc1cccc(C)c1NC(=O)C(NC(=O)c2ccc(cc2)n3cnnn3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F17 compound treatment 0.3 0.289 0.65 0.3 0.289 0.68 0.432 0.43569659666908 0.854791611198089 1.2625 0.9925 3083851 TimTec1_002591 COc1ccc(Cl)cc1C(=O)NN2C(=CC(C)(C)NC2=S)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F18 compound treatment 0.24 0.229 0.52 0.2 0.189 0.45 0.033 0.0366965966690804 0.0719949231461961 0.5966 0.8705 3210939 TimTec1_002592 FC(F)(F)C1(N=C(OC(=N1)N2CCOCC2)N3CCOCC3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F19 compound treatment -0.222 -0.233 -0.53 0.0 -0.0106 -0.02 -0.139 -0.13530340333092 -0.26545126819447 -0.4711 -0.7993 3083853 TimTec1_002593 NC1=NC(=O)C(CC(=O)O)CS1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F20 compound treatment 0.1 0.0888 0.2 0.111 0.1 0.24 0.088 0.0916965966690804 0.179899228516758 0.3558 0.9936 1554458 TimTec1_002594 CCOC(=O)C1(CCN(CCC(=O)Nc2ccc(cc2)C(=O)OC)CC1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F21 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 0.237 0.24069659666908 0.472221801247916 0.1253 0.2382 1231612 TimTec1_002595 COc1ccc(cc1)C2C(C)C3(O)CC(C#N)(C(=O)N3)C2(C#N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F22 compound treatment -0.133 -0.144 -0.32 0.0 -0.0106 -0.02 0.064 0.0676965966690804 0.132813713445967 -0.1253 -0.3561 1368021 TimTec1_002596 CC(=O)N(CCOc1ccccc1)CCOc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F23 mock treatment 0.1 0.0888 0.2 0.1 0.0894 0.21 -0.023 -0.0193034033309196 -0.0378712786856485 0.2152 0.7347 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 F24 mock treatment 0.188 0.177 0.4 -0.375 -0.386 -0.91 0.405 0.40869659666908 0.80182040674345 0.1693 0.1329 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G01 compound treatment -0.273 -0.284 -0.64 -0.214 -0.225 -0.53 -0.078 -0.0743034033309196 -0.14577558405621 -0.759 -0.9004 1248844 TimTec1_002597 Cc1ccc(o1)C(=O)NCC2CCCO2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G02 compound treatment -0.059 -0.0702 -0.16 0.692 0.681 1.6 0.633 0.63669659666908 1.24913279991596 1.5554 0.763 3210940 TimTec1_002598 S=C(Nc1ccccc1)Nc2cccc(C#N)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G03 compound treatment -0.083 -0.0942 -0.21 0.5 0.489 1.15 0.089 0.0926965966690804 0.181861124978041 0.6472 0.5462 1385961 TimTec1_002599 Cc1ccc(cc1C)C(=O)COC(=O)c2ccc(cc2)c3nnc(o3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G04 compound treatment 0.091 0.0798 0.18 0.2 0.189 0.45 -1.343 -1.33930340333092 -2.62757460757913 -1.1559 -0.4327 1301988 TimTec1_002600 Brc1c(OCC(=O)NCc2ccccc2)ccc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G05 compound treatment 0.5 0.489 1.1 0.182 0.171 0.4 0.24 0.24369659666908 0.478107490631765 1.145 0.9037 3210941 TimTec1_002601 O=C1CNC(=O)N1/N=C/2\C(=O)Nc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G06 compound treatment -0.357 -0.368 -0.83 -0.238 -0.249 -0.58 0.169 0.17269659666908 0.338812841880676 -0.6211 -0.5804 3083899 TimTec1_002602 COc1ccc(CCNCc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G07 compound treatment 0.154 0.143 0.32 0.6 0.589 1.39 0.398 0.40169659666908 0.788087131514469 1.4414 0.8859 3083901 TimTec1_002603 Cc1c(C#N)c(=O)n(nc1C(=O)O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G08 compound treatment 0.056 0.0448 0.1 0.231 0.22 0.52 0.389 0.39269659666908 0.770430063362923 0.8025 0.8591 3210942 TimTec1_002604 Cn1ccnc1C(O)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G09 compound treatment -0.062 -0.0732 -0.16 -0.133 -0.144 -0.34 0.456 0.45969659666908 0.90187712626888 0.2305 0.2359 3210943 TimTec1_002605 CCCN1C(=O)/C(=C\2/C(=O)N(CC=C)c3ccccc23)/SC1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G10 compound treatment 0.143 0.132 0.3 0.4 0.389 0.92 -0.028 -0.0243034033309196 -0.0476807609920632 0.6729 0.6979 3083904 TimTec1_002606 NC(=O)c1cccc(/N=C/c2ccc3ccccc3c2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G11 compound treatment 0.154 0.143 0.32 0.154 0.143 0.34 -0.384 -0.38030340333092 -0.74611590120879 -0.0501 -0.0569 3210944 TimTec1_002607 CCOc1ccccc1/C=N/c2ccc(cc2)S(=O)(=O)N3CCc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G12 compound treatment -0.059 -0.0702 -0.16 0.071 0.0604 0.14 -0.491 -0.48730340333092 -0.956038822566064 -0.5612 -0.573 3083906 TimTec1_002608 Cc1ccc(C)c(/N=C/c2ccc(C#N)cc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G13 compound treatment 0.083 0.0718 0.16 0.056 0.0454 0.11 0.105 0.10869659666908 0.213251468358568 0.2783 0.9653 3210945 TimTec1_002609 Oc1ccccc1c2cc(n(n2)c3ccccc3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G14 compound treatment -0.353 -0.364 -0.82 -0.692 -0.703 -1.65 -1.645 -1.64130340333092 -3.22006733888658 -3.2873 -0.8857 3083907 TimTec1_002610 Oc1c(Cl)cc(Cl)cc1/C=N/c2sc3CCCc3c2C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G15 compound treatment 0.5 0.489 1.1 0.667 0.656 1.54 0.78 0.78369659666908 1.53753157972455 2.4154 0.9892 1229191 TimTec1_002611 Nc1ccc(cc1)C(=O)N2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G16 compound treatment 0.077 0.0658 0.15 0.2 0.189 0.45 0.291 0.29469659666908 0.578164210157194 0.6767 0.9085 1298485 TimTec1_002612 C=CCC(CC=C)(NC(=O)c1ccccc1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G17 compound treatment -2.5 -2.51 -5.66 -2.182 -2.19 -5.16 -1.236 -1.23230340333092 -2.41765168622185 -7.6418 -0.9516 3210946 TimTec1_002613 CSc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G18 compound treatment 0.214 0.203 0.46 -0.273 -0.284 -0.67 -0.164 -0.16030340333092 -0.314498679726543 -0.3028 -0.3489 3210947 TimTec1_002614 Cc1[nH]c2ccccc2c1/C=N/c3ccc(Cl)cc3C(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G19 compound treatment -0.091 -0.102 -0.23 -0.333 -0.344 -0.81 0.253 0.25669659666908 0.503612144628443 -0.3089 -0.3152 3083909 TimTec1_002615 COC(=O)CSc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G20 compound treatment -0.143 -0.154 -0.35 0.462 0.451 1.06 0.375 0.37869659666908 0.742963512904961 0.8414 0.6271 1173404 TimTec1_002616 COc1ccc2ccccc2c1C(O)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G21 compound treatment -0.75 -0.761 -1.72 -0.867 -0.878 -2.06 -0.582 -0.57830340333092 -1.13457140054281 -2.8376 -0.9737 3083910 TimTec1_002617 CCN(CC)c1ccc(/N=C/c2cccs2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G22 compound treatment 0.0 -0.0112 -0.03 0.429 0.418 0.98 0.047 0.0506965966690804 0.0994614736041572 0.6112 0.6176 3210948 TimTec1_002618 CN1C(=O)/C(=C\c2c(O)c3ccccc3n(C)c2=O)/C(=O)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G23 mock treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 0.004 0.00769659666908038 0.0150999257689909 -0.1126 -0.6005 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 G24 mock treatment 0.053 0.0418 0.09 0.0 -0.0106 -0.02 0.039 0.0426965966690804 0.0837663019138937 0.0884 0.6878 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H01 compound treatment -0.278 -0.289 -0.65 0.2 0.189 0.45 -0.012 -0.00830340333091962 -0.0162904176115362 -0.1285 -0.1627 1619414 TimTec1_002619 Cc1cc(no1)c2c(O)c3ccccc3n(C)c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H02 compound treatment 0.0 -0.0112 -0.03 0.056 0.0454 0.11 0.26 0.26369659666908 0.517345419857423 0.3458 0.6539 1650607 TimTec1_002620 CC1C(OC(=O)C2(CCCCC2)C1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H03 compound treatment 0.476 0.465 1.05 0.478 0.467 1.1 0.432 0.43569659666908 0.854791611198089 1.7333 0.9945 1490854 TimTec1_002621 O=COCC1OC(OC=O)C(Nc2ccccc2)C(OC=O)C1OC=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H04 compound treatment 0.563 0.552 1.24 0.214 0.203 0.48 0.278 0.28169659666908 0.552659556160516 1.3135 0.9104 1609235 TimTec1_002622 Fc1ccc(CSc2nc3cccnc3[nH]2)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H05 compound treatment 0.0 -0.0112 -0.03 0.462 0.451 1.06 0.356 0.35969659666908 0.705687480140585 1.006 0.7888 3211069 TimTec1_002623 C/C(=N\N1C(=O)CC(=O)NC1=S)/c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H06 compound treatment 0.214 0.203 0.46 0.231 0.22 0.52 0.305 0.30869659666908 0.605630760615156 0.913 0.9934 3083914 TimTec1_002624 CC1SC(NC1=O)c2ccc(F)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H07 compound treatment -1.5 -1.51 -3.41 -1.143 -1.15 -2.71 -0.878 -0.87430340333092 -1.71529275308256 -4.5237 -0.9665 1308303 TimTec1_002625 CCOC(=O)c1cccc(c1)C(=O)NC2=CC(=O)CC(C)(C)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H08 compound treatment 0.375 0.364 0.82 0.067 0.0564 0.13 -0.894 -0.89030340333092 -1.74668309646309 -0.4583 -0.237 3083916 TimTec1_002626 COc1ccc(cc1)C(=O)c2nocc2C(=O)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H09 compound treatment 0.0 -0.0112 -0.03 -0.187 -0.198 -0.46 -0.763 -0.75930340333092 -1.48967466003502 -1.143 -0.7323 1428534 TimTec1_002627 O=c1oc2ccccc2cc1C3=NC(=S)NC(C3)c4ccc5OCOc5c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H10 compound treatment -0.133 -0.144 -0.32 0.444 0.433 1.02 -0.125 -0.12130340333092 -0.237984717736508 0.2636 0.2405 1170391 TimTec1_002628 NC(=O)CN1C(=O)c2cccc3cccc1c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H11 compound treatment -1.833 -1.84 -4.16 -2.45 -2.46 -5.79 -3.338 -3.33430340333092 -6.54155804783859 -9.5187 -0.984 3211070 TimTec1_002629 S=c1nc(/N=C/c2ccco2)cc(/N=C/c3ccco3)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H12 compound treatment 0.2 0.189 0.43 0.214 0.203 0.48 0.345 0.34869659666908 0.684106619066473 0.917 0.9785 1704493 TimTec1_002630 Cc1cc2OC(=C(C#N)C3(C(=O)N(CC(=O)O)c4ccccc43)c2c(=O)o1)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H13 compound treatment 0.222 0.211 0.48 -0.267 -0.278 -0.65 0.922 0.92569659666908 1.81612087722673 0.9459 0.4759 1554929 TimTec1_002631 O=C(Oc1cccnc1)c2cc3ccccc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H14 compound treatment 0.333 0.322 0.73 0.16 0.149 0.35 0.128 0.13169659666908 0.258375086968075 0.7709 0.9107 1212825 TimTec1_002632 Cc1[nH]c2ccccc2c1CCN3C(=O)CCC3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H15 compound treatment -1.45 -1.46 -3.29 -1.16 -1.17 -2.75 -1.42 -1.41630340333092 -2.77864063509791 -5.0957 -0.9964 1243289 TimTec1_002633 COC(=O)C1=C(C)N(C(=O)C1)c2ccc(cc2)C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H16 compound treatment 0.214 0.203 0.46 0.2 0.189 0.45 0.111 0.11469659666908 0.225022847126265 0.6511 0.9619 1495691 TimTec1_002634 CC(O)(C#CCN1CCCCC1)C2CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H17 compound treatment 0.231 0.22 0.5 0.077 0.0664 0.16 0.383 0.38669659666908 0.758658684595225 0.8143 0.8856 1405861 TimTec1_002635 CCN(CC)C(=O)CSc1nc2CCCCc2cc1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H18 compound treatment 0.227 0.216 0.49 -0.538 -0.549 -1.29 -0.511 -0.50730340333092 -0.995276751791723 -1.0388 -0.6108 3083985 TimTec1_002636 CCc1c(C)nc(N)nc1S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H19 compound treatment -0.25 -0.261 -0.59 -0.4 -0.411 -0.97 -0.276 -0.27230340333092 -0.534231083390232 -1.206 -0.964 1285150 TimTec1_002637 CC1(O)NC(=O)C2(C#N)C(C#N)(C#N)C21c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H20 compound treatment 0.267 0.256 0.58 0.5 0.489 1.15 0.527 0.53069659666908 1.04117177501997 1.5988 0.9655 1677097 TimTec1_002638 Cc1nc(C(=O)N)c(N)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H21 compound treatment 0.143 0.132 0.3 -0.071 -0.0816 -0.19 -0.099 -0.0953034033309196 -0.186975409743152 -0.0472 -0.118 1163471 TimTec1_002639 COC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H22 compound treatment -0.077 -0.0882 -0.2 -0.333 -0.344 -0.81 -0.067 -0.0633034033309196 -0.124194722982098 -0.6531 -0.7761 3083989 TimTec1_002640 Cc1cc(C)n(CNc2nccs2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H23 mock treatment 0.263 0.252 0.57 0.111 0.1 0.24 0.081 0.0846965966690804 0.166165953287777 0.56 0.8794 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 H24 mock treatment 0.067 0.0558 0.13 0.286 0.275 0.65 0.17 0.17369659666908 0.340774738341959 0.6435 0.8663 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I01 compound treatment 0.231 0.22 0.5 0.167 0.156 0.37 0.4 0.40369659666908 0.792010924437035 0.9558 0.9519 1611631 TimTec1_002641 O=C(Nc1ccccc1)Nc2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I02 compound treatment 0.375 0.364 0.82 0.5 0.489 1.15 0.538 0.54169659666908 1.06275263609408 1.7518 0.9906 1685279 TimTec1_002642 COc1ccc(cc1I)C(=O)Nc2ccc(Oc3ccccc3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I03 compound treatment 0.333 0.322 0.73 0.1 0.0894 0.21 0.304 0.30769659666908 0.603668864153873 0.8888 0.9192 1725903 TimTec1_002643 CCOC(=O)C(C)Oc1ccc2oc(=O)cc(C)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I04 compound treatment 0.273 0.262 0.59 0.111 0.1 0.24 -0.126 -0.12230340333092 -0.239946614197791 0.3386 0.4983 1725678 TimTec1_002644 Cc1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I05 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.46 -0.45630340333092 -0.895220032266293 -0.6538 -0.7103 3083992 TimTec1_002645 CN(C)c1ccc(/C=N/N2C(=O)CNC2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I06 compound treatment 0.286 0.275 0.62 0.5 0.489 1.15 0.504 0.50769659666908 0.996048156410461 1.5975 0.9719 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I07 compound treatment 0.167 0.156 0.35 0.1 0.0894 0.21 0.16 0.16369659666908 0.321155773729129 0.5097 0.9795 1159008 TimTec1_002647 O=C(CSc1ncnc2[nH]cnc12)NCCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I08 compound treatment -0.167 -0.178 -0.4 -0.4 -0.411 -0.97 -0.122 -0.11830340333092 -0.232099028352659 -0.9235 -0.8619 3211072 TimTec1_002648 Cc1ccc(/N=C/c2ccc(Br)s2)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I09 compound treatment -0.182 -0.193 -0.44 0.222 0.211 0.5 0.257 0.26069659666908 0.511459730473575 0.3311 0.3961 1275751 TimTec1_002649 Cc1cccc(c1)N(CC(=O)Nc2ccc3c(c2)oc4ccccc43)S(=O)(=O)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I10 compound treatment -0.231 -0.242 -0.55 0.2 0.189 0.45 0.047 0.0506965966690804 0.0994614736041572 -5.0E-4 -7.0E-4 3083996 TimTec1_002650 COc1ccc(/N=C/c2ccc3ccccc3c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I11 compound treatment 0.545 0.534 1.2 0.286 0.275 0.65 0.684 0.68769659666908 1.34918951944139 1.8477 0.9622 3211073 TimTec1_002651 CC(=O)Nc1ccc(cc1)c2csc(Nc3ccccc3C)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I12 compound treatment -4.0 -4.01 -9.04 -4.077 -4.09 -9.62 -5.794 -5.79030340333092 -11.3599757567495 -17.3305 -0.9952 3083998 TimTec1_002652 Cc1cccc(/C=N/c2cccc(O)c2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I13 compound treatment 0.231 0.22 0.5 0.182 0.171 0.4 0.097 0.10069659666908 0.197556296668304 0.633 0.9465 3083999 TimTec1_002653 O=c1n(OCc2ccccc2)c(SCc3ccccc3)nc4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I14 compound treatment -0.846 -0.857 -1.93 -1.091 -1.1 -2.59 -1.312 -1.30830340333092 -2.56675581727936 -4.0936 -0.9918 3211074 TimTec1_002654 Cc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I15 compound treatment 0.231 0.22 0.5 0.182 0.171 0.4 0.414 0.41769659666908 0.819477474894996 0.992 0.9547 3211075 TimTec1_002655 O=C(Nc1ccccc1)Nc2ccc(cc2)C(=O)N3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I16 compound treatment 0.091 0.0798 0.18 0.222 0.211 0.5 -0.002 0.00169659666908038 0.00332854700129322 0.393 0.7429 1270363 TimTec1_002656 Cc1ccc(cc1)S(=O)(=O)NC(CC=C)(CC=C)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I17 compound treatment -0.273 -0.284 -0.64 -0.231 -0.242 -0.57 -0.718 -0.71430340333092 -1.40138931927729 -1.507 -0.9176 3211076 TimTec1_002657 N#Cc1ccc(/C=N/c2cccc3c(\N=C\c4ccc(C#N)cc4)cccc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I18 compound treatment 0.071 0.0598 0.13 -0.2 -0.211 -0.5 -0.216 -0.21230340333092 -0.416517295713256 -0.4486 -0.6786 3084003 TimTec1_002658 NC(=O)c1ccccc1/N=C/c2ccc(O)c(O)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I19 compound treatment -0.273 -0.284 -0.64 -0.222 -0.233 -0.55 -0.144 -0.14030340333092 -0.275260750500884 -0.8446 -0.953 3211077 TimTec1_002659 Oc1ccc(Br)cc1/C=N/Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I20 compound treatment -0.154 -0.165 -0.37 0.182 0.171 0.4 -0.268 -0.26430340333092 -0.518535911699969 -0.2815 -0.3728 1542526 TimTec1_002660 COc1cc(CNc2ccccc2)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I21 compound treatment -0.545 -0.556 -1.25 0.0 -0.0106 -0.02 0.136 0.13969659666908 0.274070258658339 -0.5799 -0.4518 3211078 TimTec1_002661 N#Cc1cccc(/N=C/c2ccc3OCOc3c2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I22 compound treatment 0.385 0.374 0.84 0.1 0.0894 0.21 0.154 0.15769659666908 0.309384394961432 0.7866 0.8532 1646643 TimTec1_002662 CCn1c(=O)c(C(C)Nc2ccco2)c(O)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I23 mock treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 -0.06 -0.0563034033309196 -0.110461447753117 -0.3643 -0.7169 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 I24 mock treatment 0.143 0.132 0.3 -0.077 -0.0876 -0.21 0.241 0.24469659666908 0.480069387093047 0.3298 0.5487 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J01 compound treatment 0.444 0.433 0.98 0.636 0.625 1.47 0.485 0.48869659666908 0.958772123646085 1.9663 0.9788 1132674 TimTec1_002663 CCC1=CC(=NC(C)CN1)c2c(O)c3ccccc3n(C)c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J02 compound treatment 0.714 0.703 1.58 0.4 0.389 0.92 0.38 0.38369659666908 0.752772995211376 1.8782 0.9491 3084072 TimTec1_002664 OC(=O)c1ccc2nsnc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J03 compound treatment 0.545 0.534 1.2 0.1 0.0894 0.21 0.347 0.35069659666908 0.688030411989039 1.2134 0.8655 1532331 TimTec1_002665 Fc1ccc(cc1)N2C(=S)N=C(CC23C(=O)Nc4ccccc43)c5ccc(F)cc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J04 compound treatment 0.308 0.297 0.67 0.3 0.289 0.68 -0.991 -0.98730340333092 -1.93698705320753 -0.3389 -0.157 3084075 TimTec1_002666 FC(F)(F)c1ccc2n(Cc3ccccc3)c(=O)c(=O)[nH]c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J05 compound treatment 0.188 0.177 0.4 0.25 0.239 0.56 0.08 0.0836965966690804 0.164204056826494 0.6501 0.9166 1654151 TimTec1_002667 O=c1ccn(CN2CCCCC2)c(=O)n1CN3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J06 compound treatment 0.16 0.149 0.34 -0.2 -0.211 -0.5 0.072 0.0756965966690804 0.148508885136231 -0.0066 -0.0107 1571522 TimTec1_002668 CN1NC2(CCCCC2)N(C1=S)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J07 compound treatment -0.667 -0.678 -1.53 -0.667 -0.678 -1.59 -0.823 -0.81930340333092 -1.607388447712 -2.7309 -0.9998 3211079 TimTec1_002669 Oc1ccccc1/C=N/c2cc(ccc2O)S(=O)(=O)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J08 compound treatment 0.091 0.0798 0.18 0.3 0.289 0.68 0.269 0.27269659666908 0.53500248800897 0.8059 0.9112 1488051 TimTec1_002670 CC1CN(CCc2ccccc2)CCC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J09 compound treatment 0.545 0.534 1.2 0.2 0.189 0.45 -0.06 -0.0563034033309196 -0.110461447753117 0.8882 0.6897 3211080 TimTec1_002671 C/C(=N\Cc1ccccn1)/c2c(O)c3ccccc3n(c4ccccc4)c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J10 compound treatment 0.357 0.346 0.78 -0.333 -0.344 -0.81 0.019 0.0226965966690804 0.0445283726882349 0.0091 0.0081 3084079 TimTec1_002672 OCCNC(=O)C1=NN=CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J11 compound treatment -0.1 -0.111 -0.25 -0.2 -0.211 -0.5 -0.365 -0.36130340333092 -0.708839868444414 -0.8399 -0.9329 1667994 TimTec1_002673 CC1=NN(C(=O)c2ccco2)C(O)(C1)c3ccncc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J12 compound treatment 0.214 0.203 0.46 -0.353 -0.364 -0.86 0.414 0.41769659666908 0.819477474894996 0.2433 0.1916 3211081 TimTec1_002674 OC(=O)CCCNC1=NC2(CCCC2)Cc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J13 compound treatment 0.154 0.143 0.32 0.5 0.489 1.15 0.662 0.66569659666908 1.30602779729317 1.6046 0.9063 3209107 TimTec1_002675 NC(CCCNC(=N)N)C(=O)O.OC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J14 compound treatment 0.571 0.56 1.26 0.0 -0.0106 -0.02 0.245 0.24869659666908 0.487916972938179 0.9959 0.736 1608879 TimTec1_002676 NN(C(=O)C1CCCCC1)c2nc3ccccc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J15 compound treatment 0.182 0.171 0.39 -0.3 -0.311 -0.73 0.289 0.29269659666908 0.574240417234628 0.132 0.1312 1250350 TimTec1_002677 COc1cc(NC(=O)C)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J16 compound treatment 0.455 0.444 1.0 0.111 0.1 0.24 -0.265 -0.26130340333092 -0.51265022231612 0.418 0.3639 1447389 TimTec1_002678 Cn1cnc2n(Cc3ccccc3)c(=O)[nH]c(=S)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J17 compound treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 -0.014 -0.0103034033309196 -0.0202142105341021 0.2066 0.5107 1466505 TimTec1_002679 COCc1cc(O)n2c3ccccc3nc2c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J18 compound treatment 0.036 0.0248 0.06 -0.333 -0.344 -0.81 -0.016 -0.0123034033309196 -0.0241380034566679 -0.4483 -0.5531 1156263 TimTec1_002680 COC(=O)CC1(O)N(C(=CC1=O)c2ccc(C)cc2)c3ccccc3OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J19 compound treatment -0.111 -0.122 -0.28 0.0 -0.0106 -0.02 -0.192 -0.18830340333092 -0.369431780642465 -0.3867 -0.8379 1548500 TimTec1_002681 CC1(C)CCCC(C)(C)N1OC(=O)c2ccc(N)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J20 compound treatment 0.286 0.275 0.62 0.1 0.0894 0.21 0.182 0.18569659666908 0.364317495877354 0.6894 0.9207 3084081 TimTec1_002682 OC1(NN=C2C=Cc3ccccc3N21)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J21 compound treatment 0.091 0.0798 0.18 -0.2 -0.211 -0.5 0.344 0.34769659666908 0.68214472260519 0.2117 0.2456 1276203 TimTec1_002683 CNC(C)c1ccc2OCCOc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J22 compound treatment -0.5 -0.511 -1.15 -1.077 -1.09 -2.56 0.204 0.20769659666908 0.407479218025579 -1.9071 -0.6726 3084083 TimTec1_002684 C(N1CCNCC1)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J23 mock treatment 0.091 0.0798 0.18 0.111 0.1 0.24 0.261 0.26469659666908 0.519307316318706 0.5401 0.9028 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 J24 mock treatment -0.071 -0.0822 -0.19 -0.471 -0.482 -1.13 0.069 0.0726965966690804 0.142623195752382 -0.6787 -0.5867 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K01 compound treatment 0.357 0.346 0.78 -0.095 -0.106 -0.25 0.152 0.15569659666908 0.305460602038866 0.483 0.5531 3209108 TimTec1_002685 COc1ccc(cc1)C(=O)CSc2nc3cc(C)ccc3cc2C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K02 compound treatment -0.067 -0.0782 -0.18 0.182 0.171 0.4 0.018 0.0216965966690804 0.042566476226952 0.1557 0.3521 3084085 TimTec1_002686 CCOc1ccc(/C=N/c2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K03 compound treatment 0.167 0.156 0.35 0.5 0.489 1.15 0.22 0.22369659666908 0.438869561406106 1.1209 0.8749 1247383 TimTec1_002687 O=C(CSc1nc2cccnc2[nH]1)NC3CCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K04 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.37 -0.36630340333092 -0.718649350750828 -0.5518 -0.736 3084087 TimTec1_002688 COc1cccc(/N=C/c2ccc(O)cc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K05 compound treatment 0.231 0.22 0.5 0.0 -0.0106 -0.02 0.146 0.14969659666908 0.293689223271168 0.4413 0.7654 3209109 TimTec1_002689 O=C1CNC(=O)N1/N=C/c2cccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K06 compound treatment 0.357 0.346 0.78 -0.138 -0.149 -0.35 0.443 0.44669659666908 0.876372472272201 0.7542 0.6163 1409322 TimTec1_002690 OCc1ccccc1CNCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K07 compound treatment 0.0 -0.0112 -0.03 0.286 0.275 0.65 0.106 0.10969659666908 0.215213364819851 0.4838 0.7081 3209110 TimTec1_002691 CCOC(=O)Cc1c(C)[nH]c2c(c(C)nn2c1=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K08 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 0.127 0.13069659666908 0.256413190506792 0.3195 0.775 3084090 TimTec1_002692 Cc1ccc(/N=C/c2c[nH]c3ccccc23)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K09 compound treatment -0.15 -0.161 -0.36 0.133 0.122 0.29 -0.383 -0.37930340333092 -0.744154004747507 -0.4731 -0.5396 1411633 TimTec1_002693 CC(NC(=O)c1cc(oc1C)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K10 compound treatment 0.214 0.203 0.46 0.688 0.677 1.59 0.068 0.0716965966690804 0.140661299291099 1.2652 0.7604 3084091 TimTec1_002694 NC(=O)c1ccccc1/N=C/c2ccc3ccccc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K11 compound treatment 0.286 0.275 0.62 0.333 0.322 0.76 0.309 0.31269659666908 0.613478346460287 1.1498 0.9949 3209111 TimTec1_002695 Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2cccc(c2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K12 compound treatment 0.0 -0.0112 -0.03 -0.071 -0.0816 -0.19 -0.224 -0.22030340333092 -0.432212467403519 -0.3749 -0.7916 3084157 TimTec1_002696 Cc1cc(C)cc(/N=C/c2cccc(OCc3ccccc3)c2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K13 compound treatment -0.286 -0.297 -0.67 -0.316 -0.327 -0.77 0.117 0.12069659666908 0.236794225893963 -0.6936 -0.6628 3084159 TimTec1_002697 COC(=O)CNC(=O)c1cc[nH]n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K14 compound treatment 0.471 0.46 1.04 -0.333 -0.344 -0.81 -0.841 -0.83730340333092 -1.64270258401509 -0.8167 -0.3882 1444507 TimTec1_002698 Cc1ccc(s1)C2N(CCN2c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K15 compound treatment 0.273 0.262 0.59 0.545 0.534 1.26 0.235 0.23869659666908 0.46829800832535 1.337 0.9122 3084162 TimTec1_002699 FC(F)(F)Oc1ccc(/N=C/c2ccc(Br)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K16 compound treatment -2.083 -2.09 -4.72 -1.455 -1.47 -3.45 -2.55 -2.54630340333092 -4.99558363634764 -7.6001 -0.9884 1914768 TimTec1_002700 C(=N/c1cccc2c(\N=C\c3ccco3)cccc12)\c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K17 compound treatment 0.143 0.132 0.3 -0.091 -0.102 -0.24 0.754 0.75769659666908 1.4865222717312 0.8918 0.5811 3209112 TimTec1_002701 Cc1ccc2nc(sc2c1)c3ccc(NC(=O)Nc4ccccc4)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K18 compound treatment 0.077 0.0658 0.15 1.3 1.29 2.65 0.253 0.25669659666908 0.503612144628443 1.9083 0.7055 3209113 TimTec1_002702 Cc1ccc(/C=N/c2ccccc2OCc3ccccc3)cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K19 compound treatment 0.167 0.156 0.35 0.25 0.239 0.56 0.185 0.18869659666908 0.370203185261203 0.7417 0.9759 3084165 TimTec1_002703 N#Cc1cc2CCCc2nc1SCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K20 compound treatment 0.154 0.143 0.32 -0.571 -0.582 -1.37 0.231 0.23469659666908 0.460450422480218 -0.3382 -0.2287 1504412 TimTec1_002704 Fc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K21 compound treatment 0.294 0.283 0.64 -0.071 -0.0816 -0.19 0.105 0.10869659666908 0.213251468358568 0.3804 0.5441 3084167 TimTec1_002705 CCOc1ccccc1/C=N/c2ccc(Br)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K22 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 0.194 0.19769659666908 0.387860253412749 0.2874 0.6986 3209114 TimTec1_002706 COc1cccc(c1)C(=O)N2N=C(O)C=CC2=C(C#N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K23 mock treatment 0.0 -0.0112 -0.03 -0.077 -0.0876 -0.21 0.081 0.0846965966690804 0.166165953287777 -0.0376 -0.1413 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 K24 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.036 -0.0323034033309196 -0.0633759326823267 -0.0655 -0.9023 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L01 compound treatment -0.167 -0.178 -0.4 -0.437 -0.448 -1.05 -0.495 -0.49130340333092 -0.963886408411196 -1.3963 -0.9416 1454168 TimTec1_002707 COc1cc(OC)nc(n1)C(=O)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L02 compound treatment 0.375 0.364 0.82 0.227 0.216 0.51 -0.128 -0.12430340333092 -0.243870407120357 0.6266 0.6294 1013845 TimTec1_002708 OC(=O)C1CCN(CC1)C(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L03 compound treatment 0.143 0.132 0.3 0.148 0.137 0.32 0.214 0.21769659666908 0.427098182638408 0.6048 0.9873 3084171 TimTec1_002709 SC1=N(/N=C/2\C(=O)Nc3ccccc23)C(=O)C4C=CC=CC4=N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L04 compound treatment -0.133 -0.144 -0.32 0.294 0.283 0.67 0.072 0.0756965966690804 0.148508885136231 0.2831 0.3742 1202182 TimTec1_002710 NC1=C(C#N)C(=C(C#N)C#N)C(O1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L05 compound treatment 0.357 0.346 0.78 0.231 0.22 0.52 0.442 0.44569659666908 0.874410575810918 1.2543 0.9791 1265429 TimTec1_002711 CC1(C)CC(=O)C(C(C2C(=O)CC(C)(C)CC2=O)c3ccc(F)cc3O)C(=O)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L06 compound treatment -0.414 -0.425 -0.96 0.308 0.297 0.7 0.449 0.45269659666908 0.888143851039899 0.3634 0.2452 3084174 TimTec1_002712 COc1ccc(cc1OC)/C(=N/O)/c2nccc3cc(OC)c(OC)cc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L07 compound treatment -1.4 -1.41 -3.18 -3.2 -3.21 -7.55 -2.699 -2.69530340333092 -5.28790620907879 -9.2501 -0.9484 1260243 TimTec1_002713 S=c1nc(c2ccco2)c3c(=S)[nH]c(=S)[nH]c3[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L08 compound treatment 0.0 -0.0112 -0.03 0.133 0.122 0.29 -1.118 -1.11430340333092 -2.18614790379047 -1.1104 -0.5036 1599464 TimTec1_002714 CC1CN(CCC1=O)C2CC(C)(C)NC(C)(C)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L09 compound treatment 0.143 0.132 0.3 0.154 0.143 0.34 0.302 0.30569659666908 0.599745071231307 0.7126 0.9507 1384770 TimTec1_002715 CN(C)c1ccc(cc1)C2OCCO2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L10 compound treatment 0.0 -0.0112 -0.03 -0.214 -0.225 -0.53 -0.046 -0.0423034033309196 -0.0829948972951561 -0.3675 -0.6864 1608667 TimTec1_002716 NC(=O)CNC(=O)c1ccc2ccccc2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L11 compound treatment -0.437 -0.448 -1.01 -1.4 -1.41 -3.32 -1.132 -1.12830340333092 -2.21361445424843 -3.7771 -0.9179 3209115 TimTec1_002717 COC(=O)CNS(=O)(=O)Nc1ccc(cc1)c2nc3ccc(C)cc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L12 compound treatment 0.267 0.256 0.58 0.286 0.275 0.65 0.258 0.26169659666908 0.513421626934857 1.0034 0.9955 1678540 TimTec1_002718 Clc1ccc2n(CCC(=O)n3c(=O)oc4cc(Cl)ccc34)c(=O)oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L13 compound treatment -1.937 -1.95 -4.39 -1.786 -1.8 -4.23 -1.71 -1.70630340333092 -3.34759060886997 -6.9082 -0.9935 1920767 TimTec1_002719 Cc1cc(c2ccco2)n(n1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L14 compound treatment 0.625 0.614 1.38 0.579 0.568 1.34 0.754 0.75769659666908 1.4865222717312 2.4291 0.999 3084178 TimTec1_002720 CCOC(=O)Cc1nnn[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L15 compound treatment -0.368 -0.379 -0.85 0.222 0.211 0.5 0.223 0.22669659666908 0.444755250789955 0.0505 0.0466 3209116 TimTec1_002721 Brc1ccc(cc1)C(=S)N2CCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L16 compound treatment 0.133 0.122 0.27 0.25 0.239 0.56 0.128 0.13169659666908 0.258375086968075 0.6329 0.9338 1354769 TimTec1_002722 CC(C)COC(=O)NCc1ccc2OCOc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L17 compound treatment -0.267 -0.278 -0.63 -0.437 -0.448 -1.05 -0.133 -0.12930340333092 -0.253679889426772 -1.1164 -0.8921 3209117 TimTec1_002723 Cc1ccc(cc1)[C@H]2[C@@H](C#N)[C@H](C#N)N3CCCN23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L18 compound treatment -0.926 -0.937 -2.11 0.0 -0.0106 -0.02 -0.369 -0.36530340333092 -0.716687454289545 -1.6478 -0.7386 71735 TimTec1_002724 COc1ccc(CC2NCCc3cc(OC)c(OC)cc23)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L19 compound treatment -1.478 -1.49 -3.36 -3.25 -3.26 -7.67 -2.897 -2.89330340333092 -5.67636170841282 -9.6438 -0.9534 3084252 TimTec1_002725 CC1(C)OC(=O)N(C1=C)c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L20 compound treatment -0.056 -0.0672 -0.15 0.235 0.224 0.53 0.375 0.37869659666908 0.742963512904961 0.6463 0.6996 3084253 TimTec1_002726 CC(=O)N1C2CC(C=C2)C1(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L21 compound treatment 0.5 0.489 1.1 0.308 0.297 0.7 0.309 0.31269659666908 0.613478346460287 1.3943 0.9668 1279868 TimTec1_002727 CCc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L22 compound treatment 0.214 0.203 0.46 0.545 0.534 1.26 0.22 0.22369659666908 0.438869561406106 1.2432 0.883 1355496 TimTec1_002728 Cc1ccc(CSCC(=O)Nc2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L23 mock treatment 0.267 0.256 0.58 -0.067 -0.0776 -0.18 0.006 0.00969659666908038 0.0190237186915567 0.2385 0.3942 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 L24 mock treatment -0.867 -0.878 -1.98 0.214 0.203 0.48 0.379 0.38269659666908 0.750811098750093 -0.4331 -0.1995 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M01 compound treatment 0.154 0.143 0.32 0.167 0.156 0.37 0.004 0.00769659666908038 0.0150999257689909 0.407 0.8321 1520938 TimTec1_002729 Cn1c2ccccc2c3nn(c4ccccc4)c(=O)cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M02 compound treatment 0.357 0.346 0.78 0.75 0.739 1.74 1.663 1.66669659666908 2.48707048191731 2.8902 0.9224 3209118 TimTec1_002730 NS(=O)(=O)c1ccc(/N=C/c2c3ccccc3cc4ccccc24)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M03 compound treatment 0.769 0.758 1.71 0.545 0.534 1.26 0.994 0.99769659666908 1.9573774224391 2.8422 0.9848 3084256 TimTec1_002731 CC(C)(C)c1ccc(OCCNC(=O)c2cccc(Br)c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M04 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.086 -0.0823034033309196 -0.161470755746474 -0.1221 -0.7389 3209119 TimTec1_002732 O=C(Nc1cccc(C#N)c1)/C=C/c2cccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M05 compound treatment 0.273 0.262 0.59 0.083 0.0724 0.17 -0.344 -0.34030340333092 -0.667640042757472 0.0536 0.0591 3084258 TimTec1_002733 Cc1ccc(cc1)N2C(SCC2=O)/C=C/c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M06 compound treatment 0.4 0.389 0.88 0.0 -0.0106 -0.02 -0.12 -0.11630340333092 -0.228175235430094 0.3599 0.3972 3209120 TimTec1_002734 C=CCC1(CC=C)CCCCN1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M07 compound treatment -0.333 -0.344 -0.78 -0.556 -0.567 -1.33 -0.742 -0.73830340333092 -1.44847483434808 -2.0537 -0.9707 3209121 TimTec1_002735 Cc1nc(NCc2ccco2)c3cc(sc3n1)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M08 compound treatment -0.846 -0.857 -1.93 0.273 0.262 0.62 -0.639 -0.63530340333092 -1.24639949883594 -1.4787 -0.6211 3084261 TimTec1_002736 Ic1ccc(/N=C/c2ccc(C#N)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M09 compound treatment -0.417 -0.428 -0.97 0.111 0.1 0.24 0.014 0.0176965966690804 0.0347188903818202 -0.4008 -0.4031 3209238 TimTec1_002737 COc1ccc(OC)c(/C=c/2\sc3nnc(c4ccccc4Cl)n3c2=O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M10 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 -0.21 -0.20630340333092 -0.404745916945558 -0.0622 -0.1201 3084262 TimTec1_002738 COc1ccc(/N=C/c2ccccc2OCc3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M11 compound treatment 0.273 0.262 0.59 0.2 0.189 0.45 0.51 0.51369659666908 1.00781953517816 1.1799 0.9439 3209239 TimTec1_002739 C/C(=N/CCO)/c1c([nH]n(c2nc3ccccc3s2)c1=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M12 compound treatment -0.312 -0.323 -0.73 -0.615 -0.626 -1.47 -0.91 -0.90630340333092 -1.77807343984362 -2.2968 -0.949 3084263 TimTec1_002740 Cc1ccccc1/C=N/c2ccccc2C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M13 compound treatment 0.308 0.297 0.67 0.364 0.353 0.83 0.305 0.30869659666908 0.605630760615156 1.216 0.991 3209240 TimTec1_002741 COC(=O)N(C)c1ccccc1C(=O)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M14 compound treatment -1.538 -1.55 -3.49 -0.083 -0.0936 -0.22 -0.092 -0.0883034033309196 -0.173242134514171 -2.2432 -0.6403 3084265 TimTec1_002742 CCCOC(=O)c1ccc(/N=C/c2ccc(C)s2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M15 compound treatment 0.154 0.143 0.32 0.167 0.156 0.37 0.392 0.39569659666908 0.776315752746771 0.8465 0.9227 1321825 TimTec1_002743 CC(Oc1ccc(Cl)cc1Cl)C(=O)NN2C(=O)c3ccccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M16 compound treatment -0.286 -0.297 -0.67 0.0 -0.0106 -0.02 -0.6 -0.59630340333092 -1.1698855368459 -1.0765 -0.7984 3084267 TimTec1_002744 COc1cc(/C=N/c2ccc(cc2)C(=O)c3ccccc3)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M17 compound treatment 0.0 -0.0112 -0.03 0.143 0.132 0.31 0.601 0.60469659666908 1.18635211315491 0.8503 0.693 1712191 TimTec1_002745 Cc1ccc(cc1I)C(=O)Nc2ccc(Oc3ccccc3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M18 compound treatment 0.133 0.122 0.27 -0.2 -0.211 -0.5 -0.502 -0.49830340333092 -0.977619683640176 -0.6919 -0.6124 3209241 TimTec1_002746 CCCC(=O)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M19 compound treatment 0.308 0.297 0.67 -0.083 -0.0936 -0.22 -0.213 -0.20930340333092 -0.410631606329407 0.0221 0.0271 3084269 TimTec1_002747 Brc1ccc(/C=N/c2ccccc2C#N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M20 compound treatment 0.13 0.119 0.27 0.182 0.171 0.4 0.22 0.22369659666908 0.438869561406106 0.6408 0.9807 1423653 TimTec1_002748 COc1ccc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M21 compound treatment 0.143 0.132 0.3 0.091 0.0804 0.19 -0.148 -0.14430340333092 -0.283108336346016 0.1173 0.2596 3084271 TimTec1_002749 Cc1nn(C(=S)N)c(O)c1C(C(C#N)C#N)c2cccc(Cl)c2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M22 compound treatment 0.357 0.346 0.78 0.25 0.239 0.56 0.349 0.35269659666908 0.691954204911605 1.1747 0.9915 3209242 TimTec1_002750 NC(=O)Oc1ccc(I)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M23 mock treatment -0.125 -0.136 -0.31 0.0 -0.0106 -0.02 -0.017 -0.0133034033309196 -0.0260998999179509 -0.2067 -0.6687 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 M24 mock treatment 0.063 0.0518 0.12 0.083 0.0724 0.17 0.045 0.0486965966690804 0.0955376806815914 0.221 0.9709 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N01 compound treatment 0.563 0.552 1.24 -0.333 -0.344 -0.81 0.423 0.42669659666908 0.837134543046542 0.7348 0.4314 3083254 TimTec1_002751 Cc1cc2nnc(c3cccc4OCOc43)n2c5ccccc15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N02 compound treatment -0.067 -0.0782 -0.18 0.429 0.418 0.98 0.762 0.76569659666908 1.50221744342146 1.3339 0.7391 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N03 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 -0.246 -0.24230340333092 -0.475374189551744 -0.5207 -0.836 1231981 TimTec1_002753 Cc1ccc(cc1)C(=O)Cc2nc3ncccc3[nH]c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N04 compound treatment 0.5 0.489 1.1 0.4 0.389 0.92 0.161 0.16469659666908 0.323117670190412 1.3516 0.9201 1274147 TimTec1_002754 Sc1nc(CCN2C(=O)c3ccccc3C2=O)n[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N05 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.04 0.0436965966690804 0.0857281983751767 0.0206 0.2219 3083260 TimTec1_002755 CC(=S)N1CCN(CC1)C(=S)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N06 compound treatment 0.16 0.149 0.34 -0.012 -0.0226 -0.05 0.174 0.17769659666908 0.34862232418709 0.3643 0.7485 1517166 TimTec1_002756 Cc1ccccc1N2C(=O)c3ccccc3NC2(C)CC(=O)NCc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N07 compound treatment -0.9 -0.911 -2.05 -1.0 -1.01 -2.38 -1.331 -1.32730340333092 -2.60403185004373 -4.0618 -0.9954 1118059 TimTec1_002757 Nn1c(=O)c(Cc2ccco2)n[nH]c1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N08 compound treatment 0.143 0.132 0.3 -1.444 -1.45 -3.42 0.005 0.00869659666908038 0.0170618222302738 -1.7942 -0.5224 1361841 TimTec1_002758 CCOC(=O)C1=C(NC(=S)C(CC=C)(C#N)C1c2cccnc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N09 compound treatment -0.417 -0.428 -0.97 -0.2 -0.211 -0.5 -0.089 -0.0853034033309196 -0.167356445130322 -0.9398 -0.8562 3083263 TimTec1_002759 COC(=O)CNc1cc(C)c(cc1OC)C(O)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N10 compound treatment -0.071 -0.0822 -0.19 0.5 0.489 1.15 0.162 0.16569659666908 0.325079566651695 0.7455 0.6158 1187305 TimTec1_002760 CCCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N11 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 0.037 0.0406965966690804 0.0798425089913278 0.2714 0.9421 1455249 TimTec1_002761 CC(=O)Oc1ccc2occ(C(=O)c3ccc(F)cc3)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N12 compound treatment 0.0 -0.0112 -0.03 -0.353 -0.364 -0.86 0.061 0.0646965966690804 0.126928024062118 -0.4351 -0.5029 1149353 TimTec1_002762 COc1ccc(cc1)C(C#N)N2N=C(C)CC2(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N13 compound treatment 0.0 -0.0112 -0.03 0.154 0.143 0.34 0.723 0.72669659666908 1.42570348143142 1.0034 0.6848 1491757 TimTec1_002763 Clc1cccc(NC(=O)C(NC=O)c2ccccc2Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N14 compound treatment 0.636 0.625 1.41 0.583 0.572 1.35 0.383 0.38669659666908 0.758658684595225 2.0286 0.9701 3209243 TimTec1_002764 OC(=O)[C@@H]1CCCN1Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N15 compound treatment -0.333 -0.344 -0.78 -0.5 -0.511 -1.2 -0.507 -0.50330340333092 -0.987429165946591 -1.7115 -0.9849 3083267 TimTec1_002765 OC(=O)CCc1nnc(S)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N16 compound treatment 0.273 0.262 0.59 0.1 0.0894 0.21 0.24 0.24369659666908 0.478107490631765 0.7382 0.9367 1446498 TimTec1_002766 O=C(NC1CCCCCCCCCCC1)c2nc[nH]n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N17 compound treatment -0.455 -0.466 -1.05 -0.091 -0.102 -0.24 -0.482 -0.47830340333092 -0.938381754414518 -1.2864 -0.9003 3209244 TimTec1_002767 COc1ccc(cc1)[C@H]2[C@@H](C#N)[C@H](C#N)N3CCCN23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N18 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 0.148 0.15169659666908 0.297613016193734 -0.0744 -0.1487 1206859 TimTec1_002768 Brc1cncc(c1)C(=O)Nc2ccc(cc2)C(=O)NC3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N19 compound treatment 0.167 0.156 0.35 0.222 0.211 0.5 0.074 0.0776965966690804 0.152432678058797 0.5779 0.9208 1560261 TimTec1_002769 COc1ccc(cc1)C2NCCc3cc(OC)c(OC)cc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N20 compound treatment 0.75 0.739 1.67 0.273 0.262 0.62 0.274 0.27769659666908 0.544811970315385 1.6325 0.8787 3209245 TimTec1_002770 CN(C)c1nc(NCc2ccccc2)nc(Nc3ccc(OC(F)(F)F)cc3)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N21 compound treatment 0.0 -0.0112 -0.03 0.444 0.433 1.02 0.776 0.77969659666908 1.52968399387942 1.4573 0.7926 1425208 TimTec1_002771 CN(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N22 compound treatment 0.545 0.534 1.2 0.455 0.444 1.05 2.603 2.60669659666908 2.91792828759768 2.983 0.8972 3209246 TimTec1_002772 Nn1c(CSCc2ccccc2)nnc1CSCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N23 mock treatment -0.091 -0.102 -0.23 0.111 0.1 0.24 0.073 0.0766965966690804 0.150470781597514 0.0903 0.249 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 N24 mock treatment 0.053 0.0418 0.09 0.0 -0.0106 -0.02 0.326 0.32969659666908 0.646830586302097 0.4135 0.6321 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O01 compound treatment -0.353 -0.364 -0.82 0.5 0.489 1.15 1.145 1.14869659666908 2.10735715242931 1.4075 0.5546 3083272 TimTec1_002773 C(Nc1nonc1c2ncon2)n3nnc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O02 compound treatment 0.412 0.401 0.9 0.25 0.239 0.56 0.696 0.69969659666908 1.37273227697678 1.6394 0.9437 3209247 TimTec1_002774 O=C(NC1CCCCC1)/C=C/c2cccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O03 compound treatment -0.214 -0.225 -0.51 -0.091 -0.102 -0.24 -0.449 -0.44530340333092 -0.873639171192181 -0.9354 -0.9009 3209248 TimTec1_002775 O=C(NCCc1ccccc1)c2c(/N=C/3\C(=O)Nc4ccccc34)sc5CCCCc25 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O04 compound treatment -0.231 -0.242 -0.55 -0.154 -0.165 -0.39 -0.896 -0.89230340333092 -1.75060688938565 -1.5494 -0.8267 1468374 TimTec1_002776 OC(c1cccs1)c2ccc3OCOc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O05 compound treatment 0.214 0.203 0.46 0.25 0.239 0.56 0.299 0.30269659666908 0.593859381847458 0.932 0.9941 3209249 TimTec1_002777 Clc1ccc(Cl)c(c1)N2C(SCC2=O)/C=C/c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O06 compound treatment 0.125 0.114 0.26 0.0 -0.0106 -0.02 -0.356 -0.35230340333092 -0.691182800292867 -0.2653 -0.3596 1257164 TimTec1_002778 Cc1ccc(C)c(NCc2ccccc2CO)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O07 compound treatment -0.385 -0.396 -0.89 0.231 0.22 0.52 1.162 1.16569659666908 2.12244190827717 1.0092 0.4276 3083858 TimTec1_002779 Cc1nc2ccccc2nc1Sc3nnc(o3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O08 compound treatment -1.231 -1.24 -2.8 -1.067 -1.08 -2.53 -1.617 -1.61330340333092 -3.16513423797065 -4.9075 -0.9959 1918856 TimTec1_002780 Brc1ccc(/C=N/c2cccc3ccccc23)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O09 compound treatment -1.6 -1.61 -3.63 -1.929 -1.94 -4.56 -0.835 -0.83130340333092 -1.6309312052474 -5.6727 -0.9368 3209250 TimTec1_002781 COc1ccc(Br)cc1/C=C/2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O10 compound treatment 0.077 0.0658 0.15 -0.118 -0.129 -0.3 0.138 0.14169659666908 0.277994051580905 0.0715 0.1637 3209251 TimTec1_002782 N#Cc1ccc(/C=N/c2cccc(C#N)c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O11 compound treatment 0.533 0.522 1.18 0.462 0.451 1.06 0.659 0.66269659666908 1.30014210790932 2.0428 0.9966 3083924 TimTec1_002783 CCN1C(=C)c2cc(C)cc(C)c2NC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O12 compound treatment 0.0 -0.0112 -0.03 -0.067 -0.0776 -0.18 0.09 0.0936965966690804 0.183823021439324 -0.0138 -0.053 3209252 TimTec1_002784 COc1ccc2ccccc2c1/C=N/c3ccccc3C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O13 compound treatment -0.632 -0.643 -1.45 -0.5 -0.511 -1.2 -0.45 -0.44630340333092 -0.875601067653464 -2.036 -0.9806 1178846 TimTec1_002785 C=CCSc1nc2ccccc2c(=O)n1c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O14 compound treatment -0.692 -0.703 -1.58 -1.3 -1.31 -3.08 -2.587 -2.58330340333092 -5.06817380541511 -5.6212 -0.9155 3209253 TimTec1_002786 Cc1ccc(/C=N/c2ccc(\N=C\c3ccc(C)s3)cc2)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O15 compound treatment -0.083 -0.0942 -0.21 0.167 0.156 0.37 0.029 0.0326965966690804 0.0641473373010643 0.1269 0.2954 1364793 TimTec1_002787 CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc2sc(C)c(C)c2C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O16 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.33 -0.32630340333092 -0.640173492299511 -0.2801 -0.4209 3209254 TimTec1_002788 Cc1c(Cc2ccccc2)sc(/N=C/c3ccc(Cl)cc3)c1C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O17 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 0.245 0.24869659666908 0.487916972938179 0.507 0.9038 1685792 TimTec1_002789 COc1ccc2c(Cl)c(sc2c1)C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O18 compound treatment -0.048 -0.0592 -0.13 0.125 0.114 0.27 0.183 0.18669659666908 0.366279392338637 0.2899 0.6119 1138448 TimTec1_002790 O=C(CSc1nc2CCCCc2cc1C#N)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O19 compound treatment 0.0 -0.0112 -0.03 0.273 0.262 0.62 0.246 0.24969659666908 0.489878869399462 0.6247 0.7923 3083928 TimTec1_002791 CSc1ccc(/C=N/c2ccc(C)c(C)c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O20 compound treatment 0.0 -0.0112 -0.03 -0.556 -0.567 -1.33 -0.832 -0.82830340333092 -1.62504551586355 -1.7223 -0.8194 1253093 TimTec1_002792 CCOc1cccc(=O)c2c(C)n(c(C)c12)c3ccc(OC)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O21 compound treatment 0.2 0.189 0.43 -0.333 -0.344 -0.81 -0.123 -0.11930340333092 -0.234060924813942 -0.3561 -0.3776 3083930 TimTec1_002793 Cc1ccc(/C=N/c2ccc3ccccc3c2)o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O22 compound treatment -0.136 -0.147 -0.33 -1.04 -1.05 -2.47 -0.39 -0.38630340333092 -0.757887279976487 -2.056 -0.7889 3209255 TimTec1_002794 C/C(=N/Cc1nnc(C)s1)/c2cc3c(=O)n(C)c4ccccc4c3oc2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O23 mock treatment -0.091 -0.102 -0.23 0.1 0.0894 0.21 -0.095 -0.0913034033309196 -0.17912782389802 -0.1149 -0.3195 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 O24 mock treatment 0.167 0.156 0.35 -0.385 -0.396 -0.93 0.188 0.19169659666908 0.376088874645052 -0.1174 -0.1104 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P01 compound treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 0.286 0.28969659666908 0.56835472785078 0.6246 0.7974 3083932 TimTec1_002795 CC1=CC(=O)N(C1=O)c2c(C)n(C)n(c3ccccc3)c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P02 compound treatment -0.222 -0.233 -0.53 0.211 0.2 0.47 -0.035 -0.0313034033309196 -0.0614140362210438 -0.0667 -0.0941 3209256 TimTec1_002796 CNC(=O)C1=CC(C)(C)NC1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P03 compound treatment -0.15 -0.161 -0.36 0.059 0.0484 0.11 -0.133 -0.12930340333092 -0.253679889426772 -0.2904 -0.6349 1174268 TimTec1_002797 Clc1ccc(cc1)C(=O)C(=C2NCCN2)n3ccnc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P04 compound treatment -0.067 -0.0782 -0.18 -0.294 -0.305 -0.72 0.098 0.10169659666908 0.199518193129587 -0.4002 -0.5236 1414675 TimTec1_002798 O=C(N1CCOCC1)c2ccc(s2)C(=O)N3CCOCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P05 compound treatment -0.125 -0.136 -0.31 0.0 -0.0106 -0.02 -0.217 -0.21330340333092 -0.418479192174539 -0.4332 -0.8337 1495833 TimTec1_002799 COc1ccc(cc1OC)C2=NCC(C)(C)CO2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P06 compound treatment 0.292 0.281 0.63 0.071 0.0604 0.14 0.217 0.22069659666908 0.432983872022257 0.6975 0.8943 1678629 TimTec1_002800 COc1ccccc1C(=O)Nc2ccc(cc2)c3cn4ccccc4n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P07 compound treatment -0.368 -0.379 -0.85 -0.933 -0.944 -2.22 -0.961 -0.95730340333092 -1.87813015936905 -2.8594 -0.9435 3209373 TimTec1_002801 CCn1c(=O)c(C/2=NNC(=O)\C2=C/Nc3nccs3)c(O)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P08 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.226 0.22969659666908 0.450640940173803 0.2313 0.5116 1514165 TimTec1_002802 COc1ccc(cc1)C(C#N)N2CCC(=N2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P09 compound treatment -0.5 -0.511 -1.15 -0.357 -0.368 -0.86 -0.318 -0.31430340333092 -0.616630734764116 -1.5205 -0.9703 1619442 TimTec1_002803 Nc1cccc(c1)C(=O)OC2CSC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P10 compound treatment -0.077 -0.0882 -0.2 -0.045 -0.0556 -0.13 0.074 0.0776965966690804 0.152432678058797 -0.1022 -0.3618 3209374 TimTec1_002804 Cc1ccc(OCCSc2ncnc3ccccc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P11 compound treatment 0.571 0.56 1.26 0.412 0.401 0.94 0.528 0.53169659666908 1.04313367148125 1.876 0.9926 1011278 TimTec1_002805 OC(=O)CNC(=O)c1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P12 compound treatment -0.133 -0.144 -0.32 0.214 0.203 0.48 0.1 0.10369659666908 0.203441986052153 0.2061 0.3361 1159913 TimTec1_002806 NC(=O)Cc1nc(cs1)c2ccc(Br)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P13 compound treatment -0.167 -0.178 -0.4 -0.231 -0.242 -0.57 -0.411 -0.40730340333092 -0.799087105663429 -1.0213 -0.9639 1445633 TimTec1_002807 CCC(=O)c1cc2OCCOc2cc1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P14 compound treatment 0.133 0.122 0.27 -0.214 -0.225 -0.53 -0.587 -0.58330340333092 -1.14438088284923 -0.8072 -0.6257 1468490 TimTec1_002808 Clc1ccccc1CS(=O)(=O)NCC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P15 compound treatment 0.357 0.346 0.78 0.286 0.275 0.65 0.575 0.57869659666908 1.13534280516155 1.4796 0.9722 1633493 TimTec1_002809 NC(=O)CSc1nc2ccccc2c(=O)n1Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P16 compound treatment 0.0 -0.0112 -0.03 0.154 0.143 0.34 0.579 0.58269659666908 1.14319039100668 0.8403 0.7048 1674139 TimTec1_002810 CCOC(=O)C1CCN(CC1)C(=O)c2ccccc2NC(=O)c3cccc(F)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P17 compound treatment 0.105 0.0938 0.21 0.4 0.389 0.92 0.069 0.0726965966690804 0.142623195752382 0.7334 0.7712 1703140 TimTec1_002811 OC(=O)CC1(O)N(Cc2ccccc2)C(=O)c3ccccc31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P18 compound treatment 0.15 0.139 0.31 0.0 -0.0106 -0.02 -0.003 6.9659666908038E-4 0.00136665054001028 0.1671 0.5323 3084009 TimTec1_002812 COC(=O)C1=CN(CC2CCCO2)C=C(C1c3ccccc3)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P19 compound treatment -0.214 -0.225 -0.51 0.077 0.0664 0.16 0.353 0.35669659666908 0.699801790756737 0.2012 0.229 1281947 TimTec1_002813 CC1(C)CC(=C(C(C(C#N)C(=S)N)c2ccc(Cl)cc2)C(=O)C1)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P20 compound treatment -0.167 -0.178 -0.4 0.429 0.418 0.98 -0.089 -0.0853034033309196 -0.167356445130322 0.2398 0.2228 3084012 TimTec1_002814 O=C(C1CCCC1)N2CCc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P21 compound treatment -0.071 -0.0822 -0.19 0.25 0.239 0.56 -1.437 -1.43330340333092 -2.81199287493972 -1.4053 -0.489 1667550 TimTec1_002815 Clc1ccccc1C(=O)N2CC(CC2=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P22 compound treatment 0.467 0.456 1.03 -0.867 -0.878 -2.06 0.389 0.39269659666908 0.770430063362923 -0.1539 -0.0633 3209375 TimTec1_002816 CC(=O)NC(N1CCCCC1c2cccnc2)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P23 mock treatment -0.067 -0.0782 -0.18 0.0 -0.0106 -0.02 -0.103 -0.0993034033309196 -0.194822995588284 -0.2286 -0.8663 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2070 P24 mock treatment 0.188 0.177 0.4 0.0 -0.0106 -0.02 0.493 0.49669659666908 0.974467295336348 0.7784 0.7391 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A01 compound treatment 0.357 0.346 0.78 0.167 0.156 0.37 0.553 0.55669659666908 1.09218108301332 1.2931 0.9294 1179025 TimTec1_005281 Cc1c(OCC(=O)O)ccc2c(cc(=O)oc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A02 compound treatment 0.286 0.275 0.62 0.091 0.0804 0.19 0.056 0.0596965966690804 0.117118541755704 0.5345 0.812 3212329 TimTec1_005282 C(=N/c1nccs1)\c2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A03 compound treatment 0.267 0.256 0.58 0.25 0.239 0.56 0.08 0.0836965966690804 0.164204056826494 0.7529 0.9153 1341807 TimTec1_005283 CCc1cc2c(=O)c(c3nc4ccccc4s3)c(C)oc2c(CN(C)C)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A04 compound treatment -0.231 -0.242 -0.55 0.0 -0.0106 -0.02 -0.447 -0.44330340333092 -0.869715378269615 -0.8317 -0.8097 3086205 TimTec1_005284 Cc1cc(C)c(C#N)c(SCC(=O)c2ccccc2)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A05 compound treatment -1.0 -1.01 -2.28 -0.786 -0.797 -1.87 -1.703 -1.69930340333092 -3.33385733364099 -4.3226 -0.9709 1015158 TimTec1_005285 COC(=O)c1ccc(NN)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A06 compound treatment -0.937 -0.948 -2.14 -0.636 -0.647 -1.52 -0.696 -0.69230340333092 -1.35822759712907 -2.8963 -0.9805 1579854 TimTec1_005286 Nc1nc(cs1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A07 compound treatment 0.214 0.203 0.46 0.333 0.322 0.76 0.316 0.31969659666908 0.627211621689268 1.064 0.9804 3086207 TimTec1_005287 CC(C)c1cc(I)c(C)cc1OC(=O)NC(=O)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A08 compound treatment -0.067 -0.0782 -0.18 0.273 0.262 0.62 0.148 0.15169659666908 0.297613016193734 0.4265 0.6027 1603281 TimTec1_005288 O=C(NCc1ccccc1)C2CCCN2C(=O)OCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A09 compound treatment -1.2 -1.21 -2.73 0.333 0.322 0.76 0.519 0.52269659666908 1.0254766033297 -0.5462 -0.1813 1494738 TimTec1_005289 O=C(Cn1c(=S)[nH]c2ccccc12)c3ccc(cc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A10 compound treatment 0.143 0.132 0.3 0.083 0.0724 0.17 0.099 0.10269659666908 0.20148008959087 0.3862 0.972 1405927 TimTec1_005290 Cc1cc(C)c(c(C)c1)S(=O)(=O)NCC2(OC3C=C2)C4C3C(=O)N(C4=O)c5ccc(Cl)cc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A11 compound treatment 7.625 7.61 4.27 4.385 4.37 4.01 9.054 9.05769659666908 3.82557854338332 6.9914 0.999 1153776 TimTec1_005291 Cc1c(CCC(=O)NN)c(C)n2c3ccccc3nc2c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A12 compound treatment -1.933 -1.94 -4.38 -0.846 -0.857 -2.02 -0.895 -0.89130340333092 -1.74864499292437 -4.7031 -0.9167 3086211 TimTec1_005292 COc1cc(/C=N/Cc2ccco2)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A13 compound treatment 0.214 0.203 0.46 0.25 0.239 0.56 0.28 0.28369659666908 0.556583349083082 0.9105 0.9958 1733511 TimTec1_005293 CC1(C)CC(CCO1)C(=O)COc2ccc3ccc(=O)oc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A14 compound treatment 0.25 0.239 0.54 0.417 0.406 0.96 0.065 0.0686965966690804 0.13477560990725 0.9406 0.8509 1139337 TimTec1_005294 C(Oc1ccccc1OCc2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A15 compound treatment 0.357 0.346 0.78 0.273 0.262 0.62 0.263 0.26669659666908 0.523231109241272 1.1086 0.9866 3212403 TimTec1_005295 O=C(NC(SC1=NCCS1)C(=O)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A16 compound treatment 0.273 0.262 0.59 0.375 0.364 0.86 0.272 0.27569659666908 0.540888177392819 1.148 0.9787 3086214 TimTec1_005296 CC(C)(CCN1CCOCC1)NC(=O)C=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A17 compound treatment 0.0 -0.0112 -0.03 0.167 0.156 0.37 -0.213 -0.20930340333092 -0.410631606329407 -0.0392 -0.071 1301247 TimTec1_005297 COc1cc2c(C(=O)O)c(C)oc2cc1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A18 compound treatment -0.062 -0.0732 -0.16 0.0 -0.0106 -0.02 -0.47 -0.46630340333092 -0.914838996879122 -0.6378 -0.6858 1734603 TimTec1_005298 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C2c3ccoc3)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A19 compound treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 0.361 0.36469659666908 0.715496962447 0.6314 0.7684 3212404 TimTec1_005299 CN1CCc2[nH]c(=S)c(C#N)c(c3ccccc3)c2C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A20 compound treatment -0.267 -0.278 -0.63 -0.333 -0.344 -0.81 -0.26 -0.25630340333092 -0.502840740009705 -1.119 -0.9817 3086280 TimTec1_005300 COC(=O)/C=C\1/Nc2ccccc2SC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A21 compound treatment -0.2 -0.211 -0.48 0.333 0.322 0.76 -0.008 -0.00430340333091962 -0.00844283176640442 0.1582 0.1767 3212405 TimTec1_005301 Cc1cccc(NCN2C(=O)S/C(=C\c3cccc(F)c3)/C2=O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A22 compound treatment -0.308 -0.319 -0.72 0.083 0.0724 0.17 0.166 0.16969659666908 0.332927152496827 -0.1248 -0.1539 1421857 TimTec1_005302 COc1ccc(cc1OC)C(=O)Nc2nnc(o2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A23 mock treatment 0.0 -0.0112 -0.03 0.167 0.156 0.37 0.011 0.0146965966690804 0.0288332009979714 0.2146 0.5799 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 A24 mock treatment 0.267 0.256 0.58 -0.077 -0.0876 -0.21 0.382 0.38569659666908 0.756696788133942 0.6508 0.6686 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B01 compound treatment 0.476 0.465 1.05 0.231 0.22 0.52 0.208 0.21169659666908 0.41532680387071 1.1441 0.9222 3212406 TimTec1_005303 CC(C)P(C(C)C)c1ccc(C#N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B02 compound treatment -0.182 -0.193 -0.44 -0.25 -0.261 -0.61 0.259 0.26269659666908 0.51538352339614 -0.3078 -0.3376 3212407 TimTec1_005304 CC(C)COc1ccc(/C=C\2/S\C(=N/c3ccccc3)\N(N(C)C)C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B03 compound treatment 0.167 0.156 0.35 -0.3 -0.311 -0.73 -0.056 -0.0523034033309196 -0.102613861907986 -0.2783 -0.3406 1371685 TimTec1_005305 O=C(NCc1cccnc1)c2cc3ccccc3oc2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B04 compound treatment -0.364 -0.375 -0.85 0.0 -0.0106 -0.02 0.106 0.10969659666908 0.215213364819851 -0.3784 -0.4334 3086285 TimTec1_005306 COc1cc(OC)c(/C=N/c2ccccc2)cc1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B05 compound treatment -0.818 -0.829 -1.87 0.091 0.0804 0.19 -0.031 -0.0273034033309196 -0.053566450375912 -1.0008 -0.5325 1138064 TimTec1_005307 OP(=O)(CCN1CCCC1=O)CN2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B06 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.095 -0.0913034033309196 -0.17912782389802 -0.1323 -0.7247 1556230 TimTec1_005308 COc1ccc2CCC(C(=O)c2c1)C3(O)C(=O)Nc4ccccc43 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B07 compound treatment -0.1 -0.111 -0.25 0.0 -0.0106 -0.02 0.048 0.0516965966690804 0.10142337006544 -0.1005 -0.3702 3086287 TimTec1_005309 CCC(NC(=O)Oc1ccc2ccccc2c1)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B08 compound treatment 0.5 0.489 1.1 0.0 -0.0106 -0.02 0.216 0.21969659666908 0.431021975560974 0.8706 0.7357 1141795 TimTec1_005310 CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc4ccccc4C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B09 compound treatment 0.462 0.451 1.02 0.1 0.0894 0.21 0.019 0.0226965966690804 0.0445283726882349 0.7338 0.7065 3086290 TimTec1_005311 Cc1ccc2cccc(SCc3ccc(Br)cc3)c2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B10 compound treatment 0.182 0.171 0.39 0.077 0.0664 0.16 0.018 0.0216965966690804 0.042566476226952 0.3371 0.807 1716446 TimTec1_005312 Clc1cc(NC2CCCCC2)c3C(=O)c4ccccc4-c5onc1c53 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B11 compound treatment -0.273 -0.284 -0.64 -0.111 -0.122 -0.29 -0.095 -0.0913034033309196 -0.17912782389802 -0.6384 -0.8817 3212408 TimTec1_005313 COc1cc(ccc1O)c2nc3ccccn3c2/N=C/c4cccc(Cl)c4Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B12 compound treatment 0.563 0.552 1.24 0.727 0.716 1.69 1.223 1.22669659666908 2.17482453808751 2.9468 0.9759 1140826 TimTec1_005314 OC1(CCN([C@@H]2CCCC[C@@H]21)C(=O)c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B13 compound treatment 0.6 0.589 1.33 0.385 0.374 0.88 0.487 0.49069659666908 0.962695916568651 1.8306 0.9836 1456412 TimTec1_005315 CN(CP(=O)(O)CCc1ccccc1)C=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B14 compound treatment 0.467 0.456 1.03 -0.143 -0.154 -0.36 0.392 0.39569659666908 0.776315752746771 0.8328 0.6227 1674110 TimTec1_005316 Cc1ccc(C)c(NC(=O)C2CC(O)CN2C(=O)OC(C)(C)C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B15 compound treatment 0.333 0.322 0.73 0.2 0.189 0.45 0.516 0.51969659666908 1.01959091394586 1.2647 0.9522 3212409 TimTec1_005317 CCN(CC)S(=O)(=O)c1ncn[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B16 compound treatment -0.154 -0.165 -0.37 -0.273 -0.284 -0.67 0.038 0.0416965966690804 0.0818044054526108 -0.5529 -0.7196 3212410 TimTec1_005318 Oc1ccccc1/C=C\2/S\C(=N/c3ccccc3)\N(Cc4ccccc4)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B17 compound treatment -0.2 -0.211 -0.48 0.1 0.0894 0.21 0.293 0.29669659666908 0.58208800307976 0.1827 0.234 1238350 TimTec1_005319 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Oc2cccc(c2)c3cnc4ccccc4n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B18 compound treatment 0.308 0.297 0.67 0.3 0.289 0.68 0.143 0.14669659666908 0.287803533887319 0.9455 0.9484 1373281 TimTec1_005320 OC(C#CC(O)(c1ccccc1)c2ccccc2)c3ccc(F)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B19 compound treatment -0.2 -0.211 -0.48 -0.222 -0.233 -0.55 -1.365 -1.36130340333092 -2.67073632972735 -2.1327 -0.7706 1306989 TimTec1_005321 COc1ccc2N(Cn3nc(c4ccccc4)n(c5ccccc5)c3=S)CCCc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B20 compound treatment -0.167 -0.178 -0.4 -0.2 -0.211 -0.5 -0.035 -0.0313034033309196 -0.0614140362210438 -0.5533 -0.8637 1546728 TimTec1_005322 O=C(c1ccccc1)c2nc3ccccc3[nH]c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B21 compound treatment -0.167 -0.178 -0.4 -0.1 -0.111 -0.26 -0.248 -0.24430340333092 -0.47929798247431 -0.6588 -0.9727 3086367 TimTec1_005323 COC(=O)C1=C(C)N(/C(=C/c2cccc3ccccc23)/C1=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B22 compound treatment 0.3 0.289 0.65 -0.1 -0.111 -0.26 -0.68 -0.67630340333092 -1.32683725374854 -0.5404 -0.3601 3086369 TimTec1_005324 O=C(/C=C/c1ccco1)C2CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B23 mock treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.035 -0.0313034033309196 -0.0614140362210438 -0.2002 -0.7457 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 B24 mock treatment 0.053 0.0418 0.09 -0.071 -0.0816 -0.19 0.234 0.23769659666908 0.466336111864067 0.2129 0.4149 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C01 compound treatment 0.278 0.267 0.6 0.2 0.189 0.45 0.146 0.14969659666908 0.293689223271168 0.7741 0.9627 1366978 TimTec1_005325 Cc1cc(=O)oc2cc(OC(=O)C3CCCN3C(=O)OC(C)(C)C)c(Cl)cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C02 compound treatment 0.462 0.451 1.02 0.3 0.289 0.68 0.196 0.19969659666908 0.391784046335315 1.206 0.9389 3086371 TimTec1_005326 NC1=C(C#N)C(c2ccccc2)c3ccc(N)cc3O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C03 compound treatment -0.333 -0.344 -0.78 -0.2 -0.211 -0.5 -0.775 -0.77130340333092 -1.51321741757042 -1.6076 -0.9076 1640630 TimTec1_005327 CCN(CC)Cc1c(O)ccc2cc(c3nc4ccccc4[nH]3)c(=O)oc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C04 compound treatment -0.364 -0.375 -0.85 -0.3 -0.311 -0.73 -0.237 -0.23330340333092 -0.457717121400197 -1.1743 -0.9724 1378375 TimTec1_005328 O=C(Oc1ccccc1OC(=O)C2C3CCCCC23)C4C5CCCCC45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C05 compound treatment 0.455 0.444 1.0 0.4 0.389 0.92 0.507 0.51069659666908 1.00193384579431 1.685 0.9992 1495247 TimTec1_005329 Brc1ccc(OCC(=O)Nc2ccccc2N3C(=O)c4ccccc4C3=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C06 compound treatment 0.111 0.0998 0.23 0.625 0.614 1.45 0.278 0.28169659666908 0.552659556160516 1.2835 0.8208 3212411 TimTec1_005330 C(=N/c1ccc2[nH]c(nc2c1)c3ccccc3)\c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C07 compound treatment -0.118 -0.129 -0.29 0.0 -0.0106 -0.02 -0.1 -0.0963034033309196 -0.188937306204435 -0.2916 -0.8378 3212412 TimTec1_005331 CCOC(=O)NC1(N/C(=N/c2ccccc2)/N3CCOCC3)Oc4ccccc4O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C08 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.438 0.44169659666908 0.866562989965787 0.743 0.7623 1281134 TimTec1_005332 COc1ccccc1NC(=O)C2CC2(c3ccc(C)cc3)c4ccc(C)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C09 compound treatment 0.091 0.0798 0.18 0.2 0.189 0.45 0.135 0.13869659666908 0.272108362197056 0.5183 0.9384 1467004 TimTec1_005333 Cc1cc(C)c(C(=O)Cn2c(=S)[nH]c3ccccc23)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C10 compound treatment 0.84 0.829 1.87 -0.471 -0.482 -1.13 0.787 0.79069659666908 1.55126485495353 1.3201 0.4927 3086377 TimTec1_005334 COc1ccc(/C=N/CCN2Cc3ccccc3C2=O)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C11 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.164 0.16769659666908 0.329003359574261 0.4327 0.7803 1653534 TimTec1_005335 CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C12 compound treatment 0.133 0.122 0.27 0.357 0.346 0.81 0.264 0.26769659666908 0.525193005702555 0.9323 0.9252 3086379 TimTec1_005336 Cc1cc(=O)oc2cc(OC(=O)/C=C/c3ccccc3)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C13 compound treatment 0.0 -0.0112 -0.03 0.154 0.143 0.34 0.024 0.0276965966690804 0.0543378549946496 0.2116 0.6176 3212413 TimTec1_005337 CC(C)NC(=O)n1cc(F)c(=O)[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C14 compound treatment -0.615 -0.626 -1.41 0.167 0.156 0.37 0.275 0.27869659666908 0.546773866776668 -0.2868 -0.1841 3086381 TimTec1_005338 CC(C)COc1ccccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C15 compound treatment 0.231 0.22 0.5 -0.727 -0.738 -1.74 0.291 0.29469659666908 0.578164210157194 -0.3819 -0.2016 1498433 TimTec1_005339 O=C(NC(OCc1ccccc1)C(=O)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C16 compound treatment 0.273 0.262 0.59 0.3 0.289 0.68 0.376 0.37969659666908 0.744925409366244 1.1639 0.9956 3212414 TimTec1_005340 CN(C(=O)C)c1ccc(/N=C\2/C(=O)Nc3ccc(C)c(Br)c23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C17 compound treatment -0.667 -0.678 -1.53 -0.545 -0.556 -1.31 -0.58 -0.57630340333092 -1.13064760762025 -2.2899 -0.9925 3086384 TimTec1_005341 C1Cc2c(C1)c3ccccc3n2c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C18 compound treatment -0.205 -0.216 -0.49 -0.579 -0.59 -1.39 -0.066 -0.0623034033309196 -0.122232826520815 -1.1527 -0.7814 1222403 TimTec1_005342 Nc1c(sc2snc(SCC(=O)c3ccccc3)c12)C(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C19 compound treatment 0.273 0.262 0.59 0.4 0.389 0.92 0.411 0.41469659666908 0.813591785511147 1.3394 0.9849 3086386 TimTec1_005343 CC(C)(C)NC(=O)CSc1nc(N)c(C#N)cc1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C20 compound treatment -0.75 -0.761 -1.72 0.2 0.189 0.45 0.553 0.55669659666908 1.09218108301332 -0.1027 -0.0493 1290278 TimTec1_005344 COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)(NC(=O)C)c3nn[nH]n3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C21 compound treatment 0.364 0.353 0.8 0.4 0.389 0.92 1.3 1.30369659666908 2.23730403548233 2.2798 0.8958 3086388 TimTec1_005345 COc1ccc(cc1)c2nc3cc(/N=C/c4cccc(OC)c4O)ccc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C22 compound treatment -0.167 -0.178 -0.4 0.88 0.869 2.05 -0.461 -0.45730340333092 -0.897181928727576 0.431 0.1899 3212415 TimTec1_005346 COc1ccc(O)c(/C=N/c2cc(ccc2Oc3ccccc3)C(F)(F)F)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C23 mock treatment -0.118 -0.129 -0.29 0.0 -0.0106 -0.02 0.054 0.0576965966690804 0.113194748833138 -0.1171 -0.3737 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 C24 mock treatment -0.071 -0.0822 -0.19 0.143 0.132 0.31 0.175 0.17869659666908 0.350584220648373 0.2753 0.546 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D01 compound treatment 1.813 1.8 2.93 0.737 0.726 1.71 0.382 0.38569659666908 0.756696788133942 3.1163 0.8963 1377147 TimTec1_005347 CCC1=NN(C(=O)c2ccccc2F)C(O)(C1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D02 compound treatment -0.25 -0.261 -0.59 0.385 0.374 0.88 0.167 0.17069659666908 0.33488904895811 0.362 0.3258 1581632 TimTec1_005348 OC(=O)CCC(=O)N(Cc1ccco1)C2CC(=O)N(C2=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D03 compound treatment -0.133 -0.144 -0.32 -0.125 -0.136 -0.32 -0.066 -0.0623034033309196 -0.122232826520815 -0.4423 -0.9382 1159067 TimTec1_005349 CC12C3CC(C=C3)C2C(=O)N(C1=O)c4cccc(c4)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D04 compound treatment 0.789 0.778 1.75 1.143 1.13 2.49 2.044 2.04769659666908 2.69046328910418 4.0051 0.9851 3086466 TimTec1_005350 OCCn/1c(cs\c1=N/c2ccccc2)c3ccc(cc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D05 compound treatment -0.053 -0.0642 -0.14 0.385 0.374 0.88 0.31 0.31369659666908 0.61544024292157 0.7803 0.7197 1557266 TimTec1_005351 Clc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D06 compound treatment 0.667 0.656 1.48 0.556 0.545 1.28 0.515 0.51869659666908 1.01762901748457 2.1818 0.989 3212725 TimTec1_005352 OC(=O)c1ccc(cc1)N2C(=O)CC(SC(=N)N3N=C(CC3c4ccccc4)c5ccccc5)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D07 compound treatment -0.154 -0.165 -0.37 0.167 0.156 0.37 -0.114 -0.11030340333092 -0.216403856662396 -0.1274 -0.225 3086469 TimTec1_005353 O=C(CSc1ncn[nH]1)OCN2C(=O)c3ccccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D08 compound treatment -0.308 -0.319 -0.72 -0.333 -0.344 -0.81 -0.525 -0.52130340333092 -1.02274330224968 -1.4725 -0.989 3086470 TimTec1_005354 CCN(CC)c1ccc(/C=C\2/S/C(=N\c3cccc(C)c3)/NC2=O)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D09 compound treatment -0.143 -0.154 -0.35 -0.2 -0.211 -0.5 0.401 0.40469659666908 0.793972820898318 -0.0283 -0.0283 1301370 TimTec1_005355 Cc1cc(C)cc(c1)N2C(Nc3ccccc3C2=O)c4ccc(Cl)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D10 compound treatment -0.214 -0.225 -0.51 -0.474 -0.485 -1.14 -0.236 -0.23230340333092 -0.455755224938915 -1.2143 -0.9141 3086472 TimTec1_005356 N/C(=C\C(=O)c1c(O)c(F)c(F)c(F)c1F)/C(=O)[O-] 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D11 compound treatment 0.118 0.107 0.24 0.0 -0.0106 -0.02 0.063 0.0666965966690804 0.130851816984684 0.2002 0.7275 1471806 TimTec1_005357 Fc1ccc(cc1)N2C(Nc3ccccc3C2=O)c4ccccc4Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D12 compound treatment -0.25 -0.261 -0.59 0.071 0.0604 0.14 -0.191 -0.18730340333092 -0.367469884181182 -0.47 -0.6635 3212726 TimTec1_005358 CCCC1=C(C(C(=C(N)O1)C#N)c2ccccc2OC)C(=O)OCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D13 compound treatment 0.214 0.203 0.46 -0.187 -0.198 -0.46 0.237 0.24069659666908 0.472221801247916 0.2682 0.3332 3086475 TimTec1_005359 Fc1ccc(/C=C/2\CN(Cc3ccccc3)C/C(=C/c4ccc(F)cc4)/C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D14 compound treatment 0.059 0.0478 0.11 -0.211 -0.222 -0.52 -0.68 -0.67630340333092 -1.32683725374854 -1.0048 -0.7028 3212727 TimTec1_005360 CN1C(=O)/C(=C\C=C\c2ccccc2Cl)/SC1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D15 compound treatment 0.0 -0.0112 -0.03 -0.765 -0.776 -1.82 -0.032 -0.0283034033309196 -0.055528346837195 -1.1 -0.6026 1327468 TimTec1_005361 NC1=C(C#N)C(C2=C(CCCC2=O)N1c3sc4CCCCCc4c3C#N)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D16 compound treatment 0.188 0.177 0.4 -0.067 -0.0776 -0.18 -0.138 -0.13430340333092 -0.263489371733187 -0.0274 -0.0535 1533582 TimTec1_005362 CCCn1c2ccccc2c3nnc(SCN4C(=O)c5ccccc5C4=O)nc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D17 compound treatment 0.0 -0.0112 -0.03 -0.077 -0.0876 -0.21 0.076 0.0796965966690804 0.156356470981362 -0.0432 -0.1663 1465950 TimTec1_005363 CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc4ccc(cc4)S(=O)(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D18 compound treatment 0.294 0.283 0.64 0.211 0.2 0.47 0.45 0.45369659666908 0.890105747501182 1.1542 0.9682 1384915 TimTec1_005364 Clc1cccc(NC(=O)COC(=O)c2ccc(cc2)N3C(=O)CCC3=O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D19 compound treatment 0.313 0.302 0.68 0.071 0.0604 0.14 0.041 0.0446965966690804 0.0876900948364596 0.5255 0.7501 1450022 TimTec1_005365 COc1ccc2N(Cn3nc(COc4ccccc4)n(C)c3=S)CCCc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D20 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 -0.262 -0.25830340333092 -0.506764532932271 -0.1211 -0.2015 1291038 TimTec1_005366 CCC(O)C#CCN1CCN(C)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D21 compound treatment 0.143 0.132 0.3 0.133 0.122 0.29 -1.078 -1.07430340333092 -2.10767204533915 -0.879 -0.4093 1912707 TimTec1_005367 CC(C)(O)C(=O)/C=C/c1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D22 compound treatment -1.36 -1.37 -3.09 -1.346 -1.36 -3.19 -1.993 -1.98930340333092 -3.90280730741304 -5.8802 -0.9944 1025952 TimTec1_005368 Cc1cc(Cc2ccc(N)c(C)c2)ccc1N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D23 mock treatment -0.059 -0.0702 -0.16 0.077 0.0664 0.16 -0.032 -0.0283034033309196 -0.055528346837195 -0.0332 -0.1447 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 D24 mock treatment 0.111 0.0998 0.23 0.188 0.177 0.42 0.243 0.24669659666908 0.483993180015613 0.6503 0.9598 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E01 compound treatment 0.143 0.132 0.3 0.077 0.0664 0.16 0.33 0.33369659666908 0.654678172147229 0.6397 0.8695 2102259 TimTec1_005369 CC(C)CC(NCc1c(O)ccc2c(C)cc(=O)oc12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E02 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 -0.251 -0.24730340333092 -0.485183671858159 -0.2166 -0.4297 3086481 TimTec1_005370 O=C1NC(=O)/C(=C\c2ccccc2)/N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E03 compound treatment 0.077 0.0658 0.15 -0.154 -0.165 -0.39 -1.088 -1.08430340333092 -2.12729100995198 -1.3661 -0.6303 1012035 TimTec1_005371 CN1CCC(O)(C(C1)C(=O)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E04 compound treatment 0.077 0.0658 0.15 0.2 0.189 0.45 -0.237 -0.23330340333092 -0.457717121400197 0.0787 0.12 3212728 TimTec1_005372 CCc1ccc(cc1)C2C(=C(N)OC3=C2C(=O)CCC3)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E05 compound treatment 0.25 0.239 0.54 0.182 0.171 0.4 -0.005 -0.00130340333091962 -0.0025571423825556 0.5421 0.806 1629849 TimTec1_005373 CC(C)CN(CC(C)C)C(=O)CCN1C(=O)c2ccccc2C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E06 compound treatment -0.286 -0.297 -0.67 0.0 -0.0106 -0.02 -0.252 -0.24830340333092 -0.487145568319442 -0.6824 -0.8235 3212729 TimTec1_005374 CSc1nc2sc3COC(C)(C)Cc3c2c(=O)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E07 compound treatment 0.333 0.322 0.73 0.3 0.289 0.68 0.49 0.49369659666908 0.968581605952499 1.3711 0.9875 3212730 TimTec1_005375 CC(C)c1ccc(C)cc1OC(=O)NC2(Oc3ccc(Cl)cc3O2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E08 compound treatment 0.267 0.256 0.58 0.091 0.0804 0.19 0.308 0.31169659666908 0.611516449999004 0.7952 0.923 1308284 TimTec1_005376 Cc1ccc(cc1)N2CC(=O)SC32CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E09 compound treatment -0.348 -0.359 -0.81 0.412 0.401 0.94 0.174 0.17769659666908 0.34862232418709 0.2791 0.216 3085473 TimTec1_005377 COc1ccc(cc1)C2=CN3C(=O)CSC3=NN2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E10 compound treatment 0.538 0.527 1.19 0.167 0.156 0.37 0.546 0.54969659666908 1.07844780778434 1.5207 0.924 1639246 TimTec1_005378 CCOC(=O)c1c(CN2CCOCC2)oc3ccc(OC)cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E11 compound treatment 0.313 0.302 0.68 0.5 0.489 1.15 0.883 0.88669659666908 1.73960691523669 2.0619 0.9397 3085475 TimTec1_005379 CC(=C)Cn1c(S)nc2ccccc2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E12 compound treatment -0.318 -0.329 -0.74 -1.5 -1.51 -3.55 -0.635 -0.63130340333092 -1.23855191299081 -3.1951 -0.833 3212731 TimTec1_005380 Cc1ccc(/C=C/2\OC(=O)C=C2)o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E13 compound treatment 0.214 0.203 0.46 0.75 0.739 1.74 0.128 0.13169659666908 0.258375086968075 1.4174 0.7801 1303286 TimTec1_005381 CCc1cc2c(=O)c(coc2cc1O)c3nc(C)cs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E14 compound treatment -0.083 -0.0942 -0.21 -0.091 -0.102 -0.24 -0.489 -0.48530340333092 -0.952115029643498 -0.8102 -0.8067 3085477 TimTec1_005382 O=C(CSc1nc(ccc1C#N)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E15 compound treatment 0.25 0.239 0.54 0.417 0.406 0.96 0.028 0.0316965966690804 0.0621854408397814 0.8987 0.8178 3212732 TimTec1_005383 COc1ccccc1N2CCN(CC2)/N=C/c3sccc3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E16 compound treatment -0.615 -0.626 -1.41 -0.125 -0.136 -0.32 -0.845 -0.84130340333092 -1.65055016986022 -1.952 -0.8893 1527733 TimTec1_005384 Nc1nonc1C(=O)NCc2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E17 compound treatment 0.25 0.239 0.54 -0.091 -0.102 -0.24 0.331 0.33469659666908 0.656640068608512 0.5519 0.6257 3212733 TimTec1_005385 O=C1N([C@H]2CC(=O)[C@@H]3OCC2O3)S(=O)(=O)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E18 compound treatment 0.0 -0.0112 -0.03 0.8 0.789 1.86 -0.021 -0.0173034033309196 -0.0339474857630826 1.0381 0.5588 1204206 TimTec1_005386 CC(C)(C)NC(=O)CSc1nsc(SCC(=O)NC(C)(C)C)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E19 compound treatment -0.917 -0.928 -2.09 -1.0 -1.01 -2.38 -0.811 -0.80730340333092 -1.5838456901766 -3.4949 -0.987 3212734 TimTec1_005387 NC1=C(C#N)C(C(=c2s/c(=C\c3ccco3)/c(=O)n12)C#N)c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E20 compound treatment 0.286 0.275 0.62 0.2 0.189 0.45 0.415 0.41869659666908 0.821439371356279 1.0892 0.9714 1594563 TimTec1_005388 OC(=O)CCC(=O)Nc1ccccc1C#Cc2ccc(Br)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E21 compound treatment -0.19 -0.201 -0.45 -0.214 -0.225 -0.53 -0.488 -0.48430340333092 -0.950153133182215 -1.1154 -0.9469 3212735 TimTec1_005389 COc1cccc(/C=N/c2ccc(cc2)c3nc4ccc(C)cc4o3)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E22 compound treatment 0.171 0.16 0.36 -0.636 -0.647 -1.52 -0.606 -0.60230340333092 -1.1816569156136 -1.3524 -0.6902 3085483 TimTec1_005390 C/C=C/c1c(C)nc2sc(C#N)c(N)c2c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E23 mock treatment -0.187 -0.198 -0.45 -0.154 -0.165 -0.39 0.064 0.0676965966690804 0.132813713445967 -0.4048 -0.6681 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 E24 mock treatment -0.053 -0.0642 -0.14 -0.182 -0.193 -0.45 0.158 0.16169659666908 0.317231980806564 -0.1619 -0.2832 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F01 compound treatment 0.059 0.0478 0.11 0.385 0.374 0.88 0.58 0.58369659666908 1.14515228746796 1.2319 0.8504 1199396 TimTec1_005391 O=C(NCc1cccs1)c2cccc(c2)S(=O)(=O)N3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F02 compound treatment 0.0 -0.0112 -0.03 0.417 0.406 0.96 0.182 0.18569659666908 0.364317495877354 0.7478 0.7307 1438185 TimTec1_005392 N#Cc1ccc(cc1C#N)n2c(nnc2c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F03 compound treatment -0.769 -0.78 -1.76 -1.1 -1.11 -2.61 -0.791 -0.78730340333092 -1.54460776095095 -3.4155 -0.9737 1602974 TimTec1_005393 Cc1cc(C)c2oc(nc2c1)c3ccc(N)cc3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F04 compound treatment -0.643 -0.654 -1.47 -1.25 -1.26 -2.97 -1.253 -1.24930340333092 -2.45100392606366 -3.9785 -0.9656 1565318 TimTec1_005394 COC(=O)C(C(Nc1ccccc1)c2ccccc2)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F05 compound treatment -0.2 -0.211 -0.48 0.2 0.189 0.45 0.25 0.25369659666908 0.497726455244594 0.2698 0.3289 3085487 TimTec1_005395 COC(=O)CSc1nc(C)nc2c3ccccc3oc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F06 compound treatment -1.154 -1.17 -2.63 -0.04 -0.0506 -0.12 -1.628 -1.62430340333092 -3.18671509904477 -3.4249 -0.829 3212736 TimTec1_005396 CN(C)c1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F07 compound treatment 0.167 0.156 0.35 0.111 0.1 0.24 0.255 0.25869659666908 0.507535937551009 0.6322 0.9566 3085489 TimTec1_005397 CN(C)C(=O)/C(=C/c1ccc(F)cc1)/NC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F08 compound treatment -0.167 -0.178 -0.4 -0.9 -0.911 -2.14 -0.798 -0.79430340333092 -1.55834103617993 -2.3683 -0.884 3212737 TimTec1_005398 N#Cc1c(NCSCc2ccccc2)sc3CCCCCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F09 compound treatment 0.357 0.346 0.78 0.1 0.0894 0.21 0.292 0.29569659666908 0.580126106618477 0.9064 0.9117 1212031 TimTec1_005399 CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(c1)C(=O)Nc2ccc(Oc3ccccc3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F10 compound treatment -0.545 -0.556 -1.25 -0.2 -0.211 -0.5 1.074 1.07769659666908 2.04190534926877 0.1691 0.0691 1476455 TimTec1_005400 CC(CS(=O)(=O)c1ccccc1)N2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F11 compound treatment 0.25 0.239 0.54 0.3 0.289 0.68 -0.017 -0.0133034033309196 -0.0260998999179509 0.6888 0.7933 1295263 TimTec1_005401 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)c3nc4ccccc4o3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F12 compound treatment 0.278 0.267 0.6 0.071 0.0604 0.14 0.155 0.15869659666908 0.311346291422715 0.6091 0.8801 1158028 TimTec1_005402 C(Sc1nnc2c3ccccc3n(Cc4ccccc4)c2n1)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F13 compound treatment 0.176 0.165 0.37 -0.154 -0.165 -0.39 -0.129 -0.12530340333092 -0.24583230358164 -0.151 -0.2558 3086060 TimTec1_005403 CCC(NC(=O)OC1CCCCC1C)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F14 compound treatment -0.167 -0.178 -0.4 -0.333 -0.344 -0.81 -0.908 -0.90430340333092 -1.77414964692105 -1.7228 -0.8655 3212738 TimTec1_005404 CN1C(=O)S/C(=C/c2cc(C)n(c2C)c3ccccc3)/C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F15 compound treatment 0.154 0.143 0.32 0.2 0.189 0.45 0.189 0.19269659666908 0.378050771106335 0.6614 0.9913 1322720 TimTec1_005405 CCOC(=O)c1c(CSc2ccccc2)oc3ccc(O)c(CN(C)C)c13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F16 compound treatment 0.0 -0.0112 -0.03 0.083 0.0724 0.17 0.004 0.00769659666908038 0.0150999257689909 0.0925 0.5353 1183235 TimTec1_005406 Cc1ccc2nc(NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4)sc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F17 compound treatment 0.1 0.0888 0.2 0.091 0.0804 0.19 0.309 0.31269659666908 0.613478346460287 0.579 0.861 1662436 TimTec1_005407 Nc1nonc1n2nnc(C(=O)N3CCCC3)c2c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F18 compound treatment -0.077 -0.0882 -0.2 0.027 0.0164 0.04 0.273 0.27669659666908 0.542850073854102 0.221 0.3814 1606341 TimTec1_005408 COC(=O)C1=C(c2ccccc2)S(=O)(=O)CCN1C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F19 compound treatment 0.071 0.0598 0.13 0.2 0.189 0.45 0.697 0.70069659666908 1.37469417343807 1.1288 0.7777 1282067 TimTec1_005409 COC(=O)c1ccc(NC(=O)CSc2nnc(N)s2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F20 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.233 0.23669659666908 0.464374215402784 0.3472 0.7051 3086064 TimTec1_005410 CSC1=NC(C)(C)Cc2c(C)cccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F21 compound treatment -0.067 -0.0782 -0.18 0.222 0.211 0.5 0.107 0.11069659666908 0.217175261281134 0.3108 0.5447 1037267 TimTec1_005411 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F22 compound treatment -0.083 -0.0942 -0.21 -0.385 -0.396 -0.93 0.721 0.72469659666908 1.42177968850886 0.161 0.094 1160915 TimTec1_005412 Cc1cccc(c1C)n2c(CSc3nc4ccccc4[nH]3)nc5ccccc5c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F23 mock treatment 0.053 0.0418 0.09 -0.2 -0.211 -0.5 -0.647 -0.64330340333092 -1.2620946705262 -0.9603 -0.7065 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 F24 mock treatment -0.067 -0.0782 -0.18 0.0 -0.0106 -0.02 0.358 0.36169659666908 0.709611273063151 0.2936 0.4013 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G01 compound treatment 0.375 0.364 0.82 0.385 0.374 0.88 0.065 0.0686965966690804 0.13477560990725 1.0598 0.8752 3086066 TimTec1_005413 CCC(C)C(NCc1c(O)ccc2c(C)cc(=O)oc12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G02 compound treatment 0.286 0.275 0.62 -0.636 -0.647 -1.52 0.149 0.15269659666908 0.299574912655017 -0.3476 -0.2082 3212809 TimTec1_005414 COC(=O)n1c(SC)nc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G03 compound treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 0.258 0.26169659666908 0.513421626934857 0.5278 0.7908 1428822 TimTec1_005415 CC(C)c1ccccc1NC(=O)CN2C(=O)c3ccccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G04 compound treatment 0.273 0.262 0.59 0.273 0.262 0.62 0.708 0.71169659666908 1.39627503451218 1.5033 0.9185 1673731 TimTec1_005416 C=CCN(CC=C)C(=S)Oc1ccc(cc1)C(=O)Nc2cccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G05 compound treatment -0.583 -0.594 -1.34 -0.4 -0.411 -0.97 -0.126 -0.12230340333092 -0.239946614197791 -1.4694 -0.8806 3212810 TimTec1_005417 NNC(=O)c1cc(nn1c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G06 compound treatment 0.069 0.0578 0.13 0.333 0.322 0.76 0.279 0.28269659666908 0.554621452621799 0.8334 0.8785 3086070 TimTec1_005418 COC(=O)Nc1ccc(Br)cn1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G07 compound treatment 0.1 0.0888 0.2 0.1 0.0894 0.21 0.054 0.0576965966690804 0.113194748833138 0.3024 0.9702 3212811 TimTec1_005419 CN/1N(C(=NC(=O)\C1=C/c2ccc(O)cc2)C)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G08 compound treatment 0.286 0.275 0.62 0.111 0.1 0.24 0.179 0.18269659666908 0.358431806493505 0.701 0.9301 1496851 TimTec1_005420 CCSc1nc2-c3ccccc3CC4(CCCCC4)c2c(=O)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G09 compound treatment -0.083 -0.0942 -0.21 0.222 0.211 0.5 0.281 0.28469659666908 0.558545245544365 0.4871 0.6265 3212812 TimTec1_005421 CC1SC2=NNC(=CN2C1=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G10 compound treatment -0.071 -0.0822 -0.19 -0.5 -0.511 -1.2 -0.386 -0.38230340333092 -0.750039694131355 -1.2335 -0.8637 1578108 TimTec1_005422 CC(=O)Oc1ccc(cc1)c2nc3ccccc3c(=O)o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G11 compound treatment 0.538 0.527 1.19 0.267 0.256 0.6 0.209 0.21269659666908 0.417288700331993 1.2748 0.9133 1637150 TimTec1_005423 Cc1ccc(cc1)S(=O)(=O)NCCC(=O)Oc2cc3oc(=O)c4CCCCc4c3cc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G12 compound treatment -0.357 -0.368 -0.83 -1.0 -1.01 -2.38 -0.443 -0.43930340333092 -0.861867792424483 -2.3493 -0.8827 1014256 TimTec1_005424 c1c([nH]c2ccccc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G13 compound treatment -0.437 -0.448 -1.01 0.231 0.22 0.52 0.507 0.51069659666908 1.00193384579431 0.2946 0.1945 1442327 TimTec1_005425 CCc1cc(C(=O)Cc2nc(C)cs2)c(O)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G14 compound treatment 0.882 0.871 1.96 0.286 0.275 0.65 2.998 3.00169659666908 3.04406216011176 3.2648 0.8873 3212813 TimTec1_005426 CCOc1cc(/C=N/CCN2Cc3ccccc3C2=O)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G15 compound treatment 0.333 0.322 0.73 0.5 0.489 1.15 0.203 0.20669659666908 0.405517321564296 1.3177 0.928 3086140 TimTec1_005427 COc1ccc(/C=N/S(=O)(=O)c2ccccc2)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G16 compound treatment 0.182 0.171 0.39 0.273 0.262 0.62 0.452 0.45569659666908 0.894029540423748 1.0949 0.9499 3212814 TimTec1_005428 Clc1ccc(NC(=O)CSC(=O)c2ccccc2)nc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G17 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.339 0.34269659666908 0.672335240298776 0.4673 0.6752 3086142 TimTec1_005429 Oc1n[n+](no1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G18 compound treatment -0.051 -0.0622 -0.14 0.222 0.211 0.5 0.148 0.15169659666908 0.297613016193734 0.3781 0.634 3212815 TimTec1_005430 COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G19 compound treatment 0.1 0.0888 0.2 0.3 0.289 0.68 0.17 0.17369659666908 0.340774738341959 0.7054 0.8961 1400147 TimTec1_005431 Cc1ccccc1OCC(=O)Nc2cc(Sc3ccccn3)cc(c2)S(=O)(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G20 compound treatment -0.154 -0.165 -0.37 -0.111 -0.122 -0.29 0.104 0.10769659666908 0.211289571897285 -0.2581 -0.5013 3086144 TimTec1_005432 C(=N/c1nnc2[nH]cnn12)\c3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G21 compound treatment -0.333 -0.344 -0.78 -0.308 -0.319 -0.75 0.485 0.48869659666908 0.958772123646085 -0.3271 -0.2266 1704603 TimTec1_005433 CCN(CC)C(=O)N1CCc2ccccc2C1CN3C(=O)c4ccccc4C3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G22 compound treatment -0.154 -0.165 -0.37 0.0 -0.0106 -0.02 0.492 0.49569659666908 0.972505398875065 0.3322 0.3189 3212816 TimTec1_005434 CCc1c(C)[nH]c(=S)c(C#N)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G23 mock treatment 0.0 -0.0112 -0.03 -0.467 -0.478 -1.12 0.166 0.16969659666908 0.332927152496827 -0.471 -0.4018 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 G24 mock treatment -0.071 -0.0822 -0.19 -0.467 -0.478 -1.12 0.205 0.20869659666908 0.409441114486862 -0.5192 -0.4291 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H01 compound treatment 0.438 0.427 0.96 0.438 0.427 1.01 0.704 0.70769659666908 1.38842744866705 1.9376 0.9857 1451425 TimTec1_005435 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Nc2nncs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H02 compound treatment 0.222 0.211 0.48 0.348 0.337 0.79 -0.464 -0.46030340333092 -0.903067618111425 0.2113 0.1634 3086147 TimTec1_005436 COc1cc(/C=C\2/S\C(=N/c3ccccc3)\N(N(C)C)C2=O)cc(Br)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H03 compound treatment 0.4 0.389 0.88 0.188 0.177 0.42 0.686 0.68969659666908 1.35311331236396 1.5282 0.9177 3212817 TimTec1_005437 Cc1cc-2c(cn1)/C(=N\c3ccccc3C)/c4ccccc42 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H04 compound treatment -0.333 -0.344 -0.78 -0.062 -0.0726 -0.17 -0.255 -0.25130340333092 -0.49303125770329 -0.8311 -0.889 3086149 TimTec1_005438 Clc1ss/c(=N\c2ccccn2)/c1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H05 compound treatment 0.55 0.539 1.21 0.7 0.689 1.62 1.173 1.17669659666908 2.13208715634339 2.8685 0.9753 1471924 TimTec1_005439 COC(=O)c1ccc2c(c1)sc3nc(cn32)c4ccc(OC)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H06 compound treatment 0.063 0.0518 0.12 0.0 -0.0106 -0.02 -0.375 -0.37130340333092 -0.728458833057243 -0.3675 -0.4978 3212818 TimTec1_005440 Cc1ccc(/N=C/c2ccc3OCOc3c2)c(Br)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H07 compound treatment 0.304 0.293 0.66 0.688 0.677 1.59 0.374 0.37769659666908 0.741001616443678 1.729 0.921 1713930 TimTec1_005441 CC(C)C(O)(C#CCN1CCCCC1)C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H08 compound treatment -0.133 -0.144 -0.32 -0.562 -0.573 -1.35 -0.685 -0.68130340333092 -1.33664673605495 -1.737 -0.9022 3212819 TimTec1_005442 CC(=O)NC1=NC(=O)/C(=C\c2ccc(Cl)cc2)/S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H09 compound treatment -0.429 -0.44 -0.99 -1.375 -1.39 -3.26 -0.889 -0.88530340333092 -1.73687361415667 -3.4575 -0.9041 1216409 TimTec1_005443 Nc1nnc(SCC(=O)NCc2ccco2)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H10 compound treatment 0.065 0.0538 0.12 -0.172 -0.183 -0.43 0.1 0.10369659666908 0.203441986052153 -0.0605 -0.1233 3212820 TimTec1_005444 Cc1nc(Sc2ccccc2)c3oc4ccccc4c3n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H11 compound treatment 0.333 0.322 0.73 0.286 0.275 0.65 -1.508 -1.50430340333092 -2.95128752369081 -0.911 -0.2932 1240888 TimTec1_005445 O=C1CSC2(CCCCC2)N1Nc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H12 compound treatment 0.059 0.0478 0.11 0.4 0.389 0.92 -0.072 -0.0683034033309196 -0.134004205288513 0.5138 0.5512 3212821 TimTec1_005446 Clc1ccc(NC(=O)CSC2=NCCS2)nc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H13 compound treatment 0.294 0.283 0.64 0.4 0.389 0.92 0.628 0.63169659666908 1.23932331760955 1.6125 0.9668 3212822 TimTec1_005447 COC(=O)C1=C(N)N(C2=C(C1c3ccccc3)C(=O)CCC2)c4cccc(c4)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H14 compound treatment 0.0 -0.0112 -0.03 0.067 0.0564 0.13 0.085 0.0886965966690804 0.174013539132909 0.1626 0.7379 1666111 TimTec1_005448 Oc1ccccc1N=c2c(=O)c3ccccc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H15 compound treatment 0.5 0.489 1.1 0.438 0.427 1.01 0.344 0.34769659666908 0.68214472260519 1.6105 0.9819 3086218 TimTec1_005449 O=C(NC1CC1)/C=C/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H16 compound treatment 0.2 0.189 0.43 0.4 0.389 0.92 0.372 0.37569659666908 0.737077823521113 1.2002 0.9598 1687122 TimTec1_005450 COc1ccc(cc1)C2CC3(OCCO3)C4(CCCCC4)O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H17 compound treatment 0.167 0.156 0.35 0.27 0.259 0.61 0.571 0.57469659666908 1.12749521931642 1.2061 0.9073 3212823 TimTec1_005451 Clc1cccc(/C=C\2/SC(=NC2=O)N3CCCC3)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H18 compound treatment 0.75 0.739 1.67 0.571 0.56 1.32 1.161 1.16469659666908 2.12156060072259 2.9475 0.9818 1549014 TimTec1_005452 O=C(CSc1nnc2c3ccccc3[nH]c2n1)NCc4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H19 compound treatment 0.214 0.203 0.46 0.714 0.703 1.65 1.009 1.01269659666908 1.97826131400029 2.3615 0.9016 1530955 TimTec1_005453 COC(=O)C1=C(N)N(C2=C(C1c3ccccc3)C(=O)CC(C)(C)C2)c4ccc(F)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H20 compound treatment -0.176 -0.187 -0.42 0.6 0.589 1.39 0.813 0.81669659666908 1.60227416294689 1.482 0.686 1138726 TimTec1_005454 CCOC(=O)c1ccccc1NCn2c(=S)oc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H21 compound treatment 0.313 0.302 0.68 -0.579 -0.59 -1.39 -0.128 -0.12430340333092 -0.243870407120357 -0.5488 -0.3509 1258567 TimTec1_005455 OC(=O)c1ccc2C(=O)N(C(=O)c2c1)c3cccc(c3)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H22 compound treatment 0.813 0.802 1.81 0.455 0.444 1.05 0.901 0.90469659666908 1.77492105153979 2.6718 0.975 1345011 TimTec1_005456 OC(=O)c1ccccc1NC(=O)c2cc(ccc2Cl)S(=O)(=O)N3CCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H23 mock treatment 0.25 0.239 0.54 0.067 0.0564 0.13 0.254 0.25769659666908 0.505574041089726 0.6793 0.9054 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 H24 mock treatment 0.542 0.531 1.2 0.261 0.25 0.59 0.381 0.38469659666908 0.754734891672659 1.4667 0.9571 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I01 compound treatment 0.077 0.0658 0.15 -0.231 -0.242 -0.57 -0.28 -0.27630340333092 -0.542078669235364 -0.5554 -0.6949 1452955 TimTec1_005457 CCOC(=O)c1c(oc2ccc(OCC)cc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I02 compound treatment -0.333 -0.344 -0.78 -0.091 -0.102 -0.24 -0.286 -0.28230340333092 -0.553850048003061 -0.9056 -0.9216 1419694 TimTec1_005458 CCCc1ccc2c(N)c(sc2n1)C(=O)c3ccc(Br)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I03 compound treatment 0.083 0.0718 0.16 0.2 0.189 0.45 0.151 0.15469659666908 0.303498705577583 0.526 0.9343 1348330 TimTec1_005459 CCc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I04 compound treatment 0.0 -0.0112 -0.03 0.125 0.114 0.27 -0.205 -0.20130340333092 -0.394936434639143 -0.0872 -0.1821 1011570 TimTec1_005460 COc1ccc2oc(=O)cc(C)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I05 compound treatment -0.727 -0.738 -1.66 -0.556 -0.567 -1.33 -0.754 -0.75030340333092 -1.47201759188348 -2.58 -0.9959 1591902 TimTec1_005461 NNC(=O)Cc1nc2ccccc2[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I06 compound treatment -0.632 -0.643 -1.45 -0.455 -0.466 -1.1 -0.181 -0.17730340333092 -0.347850919568353 -1.6702 -0.9028 3086226 TimTec1_005462 CCCC(=O)n1c(=S)oc2cc(Cl)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I07 compound treatment 0.091 0.0798 0.18 0.3 0.289 0.68 0.278 0.28169659666908 0.552659556160516 0.8161 0.9116 3212824 TimTec1_005463 Cc1ccc(cc1)C(=O)/N=c\2/n(C)n(c(C)nc2=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I08 compound treatment 0.133 0.122 0.27 -0.1 -0.111 -0.26 -0.227 -0.22330340333092 -0.438098156787368 -0.2446 -0.4226 1332287 TimTec1_005464 NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I09 compound treatment 0.938 0.927 2.09 0.273 0.262 0.62 0.716 0.71969659666908 1.41197020620244 2.3778 0.9159 1228160 TimTec1_005465 O=C(SCc1nc2ccccc2[nH]1)c3ccc(cc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I10 compound treatment -0.452 -0.463 -1.04 0.25 0.239 0.56 0.44 0.44369659666908 0.870486782888352 0.225 0.1529 3212825 TimTec1_005466 Cc1ccc2cc3/C(=N\C4CCCCC4)/c5ccccc5-c3nc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I11 compound treatment 0.231 0.22 0.5 0.273 0.262 0.62 0.42 0.42369659666908 0.831248853662694 1.1224 0.9778 3086229 TimTec1_005467 Cc1ccc2nc(NCc3ccccc3)c(/C=N/c4ccc(Cl)cc4)c(=O)n2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I12 compound treatment -0.077 -0.0882 -0.2 -0.182 -0.193 -0.45 -0.38 -0.37630340333092 -0.738268315363658 -0.8026 -0.9031 3212826 TimTec1_005468 COc1ccc(/N=C\2/c3ccccc3-c4nc5ccccc5nc24)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I13 compound treatment -0.533 -0.544 -1.23 -0.083 -0.0936 -0.22 -0.18 -0.17630340333092 -0.34588902310707 -1.035 -0.8003 1582817 TimTec1_005469 CN(C)Cc1c(C)cc2oc(=O)c3CCCCc3c2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I14 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.116 -0.11230340333092 -0.220327649584962 -0.1561 -0.6996 3086232 TimTec1_005470 CCc1ccc(cc1)c2nn(c3ccccc3)c(=S)c4ccccc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I15 compound treatment -0.083 -0.0942 -0.21 0.091 0.0804 0.19 -0.113 -0.10930340333092 -0.214441960201113 -0.1371 -0.3851 3212903 TimTec1_005471 CN(C)c1ccc(/C=N/S(=O)(=O)c2ccccc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I16 compound treatment -0.2 -0.211 -0.48 0.2 0.189 0.45 -1.181 -1.17730340333092 -2.30974738085129 -1.3511 -0.5629 1444311 TimTec1_005472 COC(=O)c1ccc(OC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I17 compound treatment 0.273 0.262 0.59 0.222 0.211 0.5 0.483 0.48669659666908 0.954848330723519 1.1792 0.9604 3212904 TimTec1_005473 CSc1c(CC(=O)Nc2ccccc2)n(Cc3ccccc3)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I18 compound treatment 0.063 0.0518 0.12 -0.091 -0.102 -0.24 0.302 0.30569659666908 0.599745071231307 0.2757 0.4203 3086235 TimTec1_005474 Fc1ccc(/C=N/c2nnc3[nH]cnn23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I19 compound treatment 0.0 -0.0112 -0.03 -0.182 -0.193 -0.45 -0.048 -0.0443034033309196 -0.086918690217722 -0.3263 -0.7063 3212905 TimTec1_005475 CC(C)(C)c1ccc(cc1)c2nc3ccccc3s2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I20 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 0.085 0.0886965966690804 0.174013539132909 -0.0365 -0.1323 3086300 TimTec1_005476 CCC1(C)OC(=O)N(C1=C)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I21 compound treatment -0.067 -0.0782 -0.18 0.2 0.189 0.45 0.376 0.37969659666908 0.744925409366244 0.5856 0.6612 3086302 TimTec1_005477 COCc1cc(C)nc2snc(Br)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I22 compound treatment 0.294 0.283 0.64 -0.417 -0.428 -1.01 -0.43 -0.42630340333092 -0.836363138427805 -0.6956 -0.478 3212906 TimTec1_005478 Cc1cc(C)c2c(N)c(sc2n1)C(=O)OC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I23 mock treatment -0.286 -0.297 -0.67 0.182 0.171 0.4 0.186 0.18969659666908 0.372165081722486 0.061 0.0704 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 I24 mock treatment 0.143 0.132 0.3 0.0 -0.0106 -0.02 -0.016 -0.0123034033309196 -0.0241380034566679 0.1432 0.4788 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J01 compound treatment -0.437 -0.448 -1.01 0.385 0.374 0.88 0.354 0.35769659666908 0.70176368721802 0.3305 0.2184 1654696 TimTec1_005479 CC(C)C1N(CCN1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J02 compound treatment -0.4 -0.411 -0.93 0.0 -0.0106 -0.02 0.435 0.43869659666908 0.860677300581938 -0.0525 -0.0415 3086304 TimTec1_005480 FC(F)(F)COc1nc(nc(n1)N2CCN(CC2)c3ccccc3)N4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J03 compound treatment 0.154 0.143 0.32 0.1 0.0894 0.21 -0.049 -0.0453034033309196 -0.0888805866790049 0.256 0.6486 1724083 TimTec1_005481 NC1=C(C#N)C(C2=C(CCCC2=O)N1c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J04 compound treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 -0.112 -0.10830340333092 -0.21248006373983 -0.0514 -0.1974 3086306 TimTec1_005482 CCCCc1c(C)c2ccc(OCC=C)cc2oc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J05 compound treatment -0.2 -0.211 -0.48 -0.182 -0.193 -0.45 -0.289 -0.28530340333092 -0.55973573738691 -0.8595 -0.9958 3212907 TimTec1_005483 COC(=O)CSC1=NC(=O)/C(=C/c2ccc(OC)cc2)/S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J06 compound treatment -0.385 -0.396 -0.89 -0.133 -0.144 -0.34 -0.565 -0.56130340333092 -1.101219160701 -1.3464 -0.9238 3086308 TimTec1_005484 Brc1cc2OCOc2cc1/C=N/c3c(nc4ccccn34)c5ccco5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J07 compound treatment -1.059 -1.07 -2.41 -1.417 -1.43 -3.36 -1.714 -1.71030340333092 -3.3554381947151 -5.2689 -0.9895 3212908 TimTec1_005485 Clc1ccc(Oc2ccc(/N=C/c3ccc(I)o3)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J08 compound treatment 0.167 0.156 0.35 -0.222 -0.233 -0.55 -0.184 -0.18030340333092 -0.353736608952202 -0.3173 -0.4287 3212909 TimTec1_005486 CC(=O)NC1=NC(=O)/C(=C\c2ccc(C)cc2)/S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J09 compound treatment -0.538 -0.549 -1.24 0.1 0.0894 0.21 0.293 0.29669659666908 0.58208800307976 -0.2572 -0.1858 3086311 TimTec1_005487 CCn1c2ccccc2c3cc(/C=N/c4ccc(Cl)cc4)ccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J10 compound treatment 0.0 -0.0112 -0.03 -0.023 -0.0336 -0.08 -0.118 -0.11430340333092 -0.224251442507528 -0.1896 -0.7931 1618704 TimTec1_005488 Cc1cc(=O)oc2c(C)c(O)c(CC=C)cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J11 compound treatment 0.263 0.252 0.57 0.1 0.0894 0.21 0.299 0.30269659666908 0.593859381847458 0.792 0.934 1654232 TimTec1_005489 CN(CP(=O)(O)CN1CCOCC1)S(=O)(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J12 compound treatment 0.214 0.203 0.46 0.455 0.444 1.05 0.558 0.56169659666908 1.10199056531974 1.5038 0.948 3212910 TimTec1_005490 Clc1ccc(cc1)N2C(=C)C3(CCCCC3)OC2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J13 compound treatment 1.25 1.24 2.49 0.923 0.912 2.15 1.582 1.58569659666908 2.43688337211153 4.0863 0.9979 3212911 TimTec1_005491 OCCn/1c(cs\c1=N/c2ccccc2)c3cccc(c3)N4C(=O)c5ccccc5C4=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J14 compound treatment -0.636 -0.647 -1.46 0.417 0.406 0.96 0.271 0.27469659666908 0.538926280931536 0.0209 0.0115 3086315 TimTec1_005492 OCCn/1c(cs\c1=N/c2cccc(c2)C(F)(F)F)c3ccc(cc3)S(=O)(=O)N4CCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J15 compound treatment -0.154 -0.165 -0.37 0.2 0.189 0.45 0.121 0.12469659666908 0.244641811739095 0.1836 0.2913 1655602 TimTec1_005493 CCOC(=O)C(Cc1ccc(NC(=O)c2ccccc2)cc1)N3C(=O)c4ccccc4C3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J16 compound treatment 0.154 0.143 0.32 0.182 0.171 0.4 -0.065 -0.0613034033309196 -0.120270930059532 0.3493 0.6592 1386199 TimTec1_005494 CC1(C)OC(=O)N(CCCC(=O)O)C1(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J17 compound treatment 0.182 0.171 0.39 0.2 0.189 0.45 0.086 0.0896965966690804 0.175975435594192 0.5812 0.9455 1068676 TimTec1_005495 Cc1ccc(cc1)S(=O)(=O)C=C(c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J18 compound treatment 0.167 0.156 0.35 0.083 0.0724 0.17 0.527 0.53069659666908 1.04117177501997 0.9023 0.8114 3086318 TimTec1_005496 CCOC(=O)C1=C(NC(=S)NC1c2cccc(OC)c2O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J19 compound treatment 0.353 0.342 0.77 0.357 0.346 0.81 0.7 0.70369659666908 1.38057986282192 1.7124 0.9627 1433302 TimTec1_005497 COc1cccc(c1)c2nn(CN3CCCC3)c(=S)n2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J20 compound treatment 0.417 0.406 0.91 0.0 -0.0106 -0.02 0.324 0.32769659666908 0.642906793379531 0.8849 0.7913 3212912 TimTec1_005498 COc1ccc(CN(C2CC(=O)N(C2=O)c3ccccc3)C(=O)/C=C/C(=O)O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J21 compound treatment -0.167 -0.178 -0.4 -0.222 -0.233 -0.55 -0.496 -0.49230340333092 -0.965848304872479 -1.1054 -0.9364 3086320 TimTec1_005499 CCOC(=O)c1c(/N=C/c2c(O)ccc3ccccc23)sc4CCCc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J22 compound treatment 0.364 0.353 0.8 0.2 0.189 0.45 0.021 0.0246965966690804 0.0484521656108008 0.7444 0.8154 3212913 TimTec1_005500 CCOc1cc(/C=c/2\sc3nc4c(C)c(C)ccc4n3c2=O)cc(Cl)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J23 mock treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.163 0.16669659666908 0.327041463112978 0.2957 0.7589 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 J24 mock treatment 0.143 0.132 0.3 0.083 0.0724 0.17 0.139 0.14269659666908 0.279955948042188 0.4315 0.9755 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K01 compound treatment 0.154 0.143 0.32 -0.067 -0.0776 -0.18 0.514 0.51769659666908 1.01566712102329 0.6669 0.6169 1526103 TimTec1_005501 CC(=O)Oc1ccc2oc(c(C(=O)O)c2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K02 compound treatment 0.2 0.189 0.43 -0.214 -0.225 -0.53 0.457 0.46069659666908 0.903839022730162 0.4625 0.4093 1186869 TimTec1_005502 COc1ccccc1C(=O)Nc2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K03 compound treatment -0.769 -0.78 -1.76 -0.4 -0.411 -0.97 0.878 0.88169659666908 1.72979743293028 -0.5743 -0.2168 3212914 TimTec1_005503 O=C(NC(=S)NC1CCCC1)/C=C/c2ccc3OCOc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K04 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.251 -0.24730340333092 -0.485183671858159 -0.417 -0.7866 3086394 TimTec1_005504 Cc1ccc(cc1)S(=O)(=O)N=C2NCN(CN2)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K05 compound treatment 0.182 0.171 0.39 0.222 0.211 0.5 0.17 0.17369659666908 0.340774738341959 0.7062 0.9872 1131736 TimTec1_005505 COc1ccc(cc1OC)c2c(C)nn(c2NC(=O)C)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K06 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.047 0.0506965966690804 0.0994614736041572 0.0285 0.27 1007406 TimTec1_005506 COc1ccc(OC(=O)c2ccc(Cl)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K07 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 0.092 0.0956965966690804 0.18774681436189 -0.0563 -0.1751 3212915 TimTec1_005507 Clc1ccccc1C(=O)N=C2NCCCCCN2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K08 compound treatment -0.2 -0.211 -0.48 -0.083 -0.0936 -0.22 0.063 0.0666965966690804 0.130851816984684 -0.3264 -0.6038 1323784 TimTec1_005508 Cc1cccc(c1)S(=O)(=O)N2CCSC2c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K09 compound treatment -0.214 -0.225 -0.51 0.231 0.22 0.52 0.201 0.20469659666908 0.40159352864173 0.2382 0.2872 1116167 TimTec1_005509 Cn1c(=O)n(C)c2nc(Br)n(CC(=O)c3ccccc3)c2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K10 compound treatment 0.308 0.297 0.67 0.0 -0.0106 -0.02 0.76 0.76369659666908 1.49829365049889 1.2369 0.7537 1464973 TimTec1_005510 OC(=O)c1cc(c2ccccc2)c(cn1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K11 compound treatment 0.214 0.203 0.46 0.429 0.418 0.98 0.476 0.47969659666908 0.941115055494538 1.3756 0.9576 3212916 TimTec1_005511 Cc1ccc2nc(Nc3ccc(Cl)cc3)c(/C=N/O)c(=O)n2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K12 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.19 -0.18630340333092 -0.365507987719899 -0.2399 -0.6534 3086399 TimTec1_005512 Cc1cccc2nc3/C(=N\c4ccccc4)/c5ccccc5-c3nc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K13 compound treatment 0.267 0.256 0.58 -0.2 -0.211 -0.5 -0.007 -0.00330340333091962 -0.00648093530512148 0.0432 0.0568 1486848 TimTec1_005513 CCCc1cc2c(=O)c(coc2cc1O)c3nc4ccccc4n3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K14 compound treatment -0.167 -0.178 -0.4 -0.583 -0.594 -1.4 -0.224 -0.22030340333092 -0.432212467403519 -1.2876 -0.8494 3086401 TimTec1_005514 CSc1cccc2c(SC)cccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K15 compound treatment 0.538 0.527 1.19 0.167 0.156 0.37 0.727 0.73069659666908 1.43355106727656 1.7257 0.9095 3212917 TimTec1_005515 C(N1CCN(CC1)/N=C/c2ccncc2)c3cccc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K16 compound treatment -0.083 -0.0942 -0.21 -0.1 -0.111 -0.26 -0.353 -0.34930340333092 -0.685297110909018 -0.6684 -0.8759 3086404 TimTec1_005516 O=c1/c(=C/C=C/c2ccccc2)/sc3nc4ccccc4n13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K17 compound treatment -0.5 -0.511 -1.15 -0.1 -0.111 -0.26 -0.682 -0.67830340333092 -1.33076104667111 -1.5837 -0.8901 1919931 TimTec1_005517 Sc1nnc(o1)C2(CCCC2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K18 compound treatment -0.187 -0.198 -0.45 0.25 0.239 0.56 -0.094 -0.0903034033309196 -0.177165927436737 -0.035 -0.0473 3212918 TimTec1_005518 Cc1ccc(cc1)C2=C/C(=C/c3c(O)ccc4ccccc34)/C(=O)O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K19 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.033 0.0366965966690804 0.0719949231461961 0.1485 0.6636 3086406 TimTec1_005519 COc1ccc(cc1)N2C(=O)CC(S/C(=N/c3ccccc3)/N)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K20 compound treatment 0.167 0.156 0.35 0.5 0.489 1.15 0.226 0.22969659666908 0.450640940173803 1.1277 0.8774 3212919 TimTec1_005520 COc1ccc(OCCNS(=O)(=O)c2ccc3c(c2)oc4ccccc43)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K21 compound treatment -0.067 -0.0782 -0.18 0.333 0.322 0.76 -0.129 -0.12530340333092 -0.24583230358164 0.1942 0.2379 3086408 TimTec1_005521 Cc1ccccc1C2C(=C(N)SC(=C2C#N)N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K22 compound treatment 0.154 0.143 0.32 0.071 0.0604 0.14 2.652 2.65569659666908 2.93488607330665 1.9624 0.6639 3212920 TimTec1_005522 COc1ccc(cc1)C(=O)[C@@H]2[C@@H](c3ccccc3F)C(C#N)(C#N)[C@H]4C=Cc5ccccc5N24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K23 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.082 -0.0783034033309196 -0.153623169901342 -0.1176 -0.746 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 K24 mock treatment -0.2 -0.211 -0.48 0.077 0.0664 0.16 0.123 0.12669659666908 0.248565604661661 -0.0411 -0.0735 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L01 compound treatment 0.188 0.177 0.4 -0.062 -0.0726 -0.17 0.113 0.11669659666908 0.228946640048831 0.2637 0.5378 3212921 TimTec1_005523 Oc1ccc(Br)cc1/C=N/c2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L02 compound treatment -0.062 -0.0732 -0.16 0.063 0.0524 0.12 -0.094 -0.0903034033309196 -0.177165927436737 -0.1263 -0.465 3086411 TimTec1_005524 Fc1cccc(c1)N2C(=O)/C(=C/C=C/c3ccccc3)/SC2=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L03 compound treatment -0.85 -0.861 -1.94 -0.118 -0.129 -0.3 -0.776 -0.77230340333092 -1.5151793140317 -2.1701 -0.8747 3086413 TimTec1_005525 NC1=C(C#N)C(c2ccsc2)c3ccc4ccccc4c3O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L04 compound treatment -0.571 -0.582 -1.31 -0.533 -0.544 -1.28 -0.61 -0.60630340333092 -1.18950450145873 -2.1827 -0.9992 1682053 TimTec1_005526 Cc1ccc2nc(cn2c1)c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L05 compound treatment 0.353 0.342 0.77 0.455 0.444 1.05 0.658 0.66169659666908 1.29818021144803 1.798 0.9791 1536268 TimTec1_005527 Cc1ccc(cc1)N2C(=C(C#N)C(C3=C2CC(C)(C)CC3=O)c4ccccc4)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L06 compound treatment 0.176 0.165 0.37 0.636 0.625 1.47 0.394 0.39769659666908 0.780239545669337 1.5144 0.8875 3211217 TimTec1_005528 CC1(C)NN1CCCN2NC2(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L07 compound treatment 0.385 0.374 0.84 0.643 0.632 1.49 -0.097 -0.0933034033309196 -0.183051616820586 1.2398 0.721 1273515 TimTec1_005529 OC(=O)c1cc(Cl)c(Cl)cc1C(=O)Nc2ccc(Oc3ccccc3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L08 compound treatment -0.478 -0.489 -1.1 -0.412 -0.423 -0.99 -0.354 -0.35030340333092 -0.687259007370301 -1.6073 -0.9825 1548568 TimTec1_005530 C=CCNC(=O)C1CC1(c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L09 compound treatment -2.562 -2.57 -5.8 -1.05 -1.06 -2.5 -0.689 -0.68530340333092 -1.34449432190009 -5.5654 -0.8621 3211218 TimTec1_005531 Cc1ccc2nc(sc2c1)c3ccc(/N=C\c4ccc[nH]4)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L10 compound treatment 0.471 0.46 1.04 0.588 0.577 1.36 0.78 0.78369659666908 1.53753157972455 2.2704 0.9877 1209920 TimTec1_005532 OCN1C(C(=C(O)C1=O)C(=O)c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L11 compound treatment -0.053 -0.0642 -0.14 -1.2 -1.21 -2.85 0.199 0.20269659666908 0.397669735719164 -1.4981 -0.5203 1148781 TimTec1_005533 CCN(CC)C(=O)c1ccc(o1)C(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L12 compound treatment -1.966 -1.98 -4.46 -2.0 -2.01 -4.73 -1.791 -1.78730340333092 -3.50650422223389 -7.3283 -0.9924 3211219 TimTec1_005534 CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L13 compound treatment -0.136 -0.147 -0.33 -0.391 -0.402 -0.94 0.254 0.25769659666908 0.505574041089726 -0.4451 -0.3968 1175161 TimTec1_005535 O=P(CCN1CCOCC1)(c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L14 compound treatment -0.526 -0.537 -1.21 -0.739 -0.75 -1.76 -2.205 -2.20130340333092 -4.31872935720502 -4.2106 -0.8737 3086492 TimTec1_005536 OC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L15 compound treatment -0.059 -0.0702 -0.16 0.05 0.0394 0.09 -0.273 -0.26930340333092 -0.528345394006383 -0.3428 -0.613 3211220 TimTec1_005537 CCOC(=O)CC1=C(C#N)C(C(=C(N)O1)C(=O)OCC)c2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L16 compound treatment 0.308 0.297 0.67 0.143 0.132 0.31 0.215 0.21869659666908 0.429060079099691 0.8139 0.9533 1174009 TimTec1_005538 CCCSc1nnc2c3ccccc3n(Cc4ccccc4)c2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L17 compound treatment 0.2 0.189 0.43 0.313 0.302 0.71 1.667 1.67069659666908 2.48947722605031 2.0938 0.798 3211221 TimTec1_005539 COc1cc(/C=C/2\S/C(=N\c3ccccc3)/N(C2=O)c4ccccc4)cc(OC)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L18 compound treatment -0.643 -0.654 -1.47 -0.2 -0.211 -0.5 -0.357 -0.35330340333092 -0.69314469675415 -1.5375 -0.9028 3211222 TimTec1_005540 CC(=O)N1c2ccccc2C3=NNC(=S)NC13O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L19 compound treatment -0.643 -0.654 -1.47 -0.846 -0.857 -2.02 -0.576 -0.57230340333092 -1.12280002177511 -2.663 -0.9727 3086496 TimTec1_005541 COc1cc(/C=N/c2ccc(\N=C\c3ccc(OC(=O)C)c(OC)c3)cc2)ccc1OC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L20 compound treatment 0.071 0.0598 0.13 0.385 0.374 0.88 0.179 0.18269659666908 0.358431806493505 0.7933 0.826 3211223 TimTec1_005542 O=C/1N(C2CCCC2)/C(=N\c3ccccc3)/S\C1=C\c4c[nH]c5ccccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L21 compound treatment -0.647 -0.658 -1.48 0.261 0.25 0.59 -0.859 -0.85530340333092 -1.67801672031819 -1.4852 -0.6413 1270230 TimTec1_005543 COC(=O)C1=C(N)N(C2=C(C1c3ccc(OC)cc3)C(=O)CCC2)c4ccc(C)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L22 compound treatment -1.286 -1.3 -2.92 -0.593 -0.604 -1.42 -1.792 -1.78830340333092 -3.50846611869517 -4.5335 -0.9479 3086498 TimTec1_005544 CC(C)/C=N/N1C(C(C)C)C(C#N)(C#N)C(=C1N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L23 mock treatment -0.333 -0.344 -0.78 0.2 0.189 0.45 0.343 0.34669659666908 0.680182826143907 0.2021 0.1798 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 L24 mock treatment 0.333 0.322 0.73 0.391 0.38 0.89 0.442 0.44569659666908 0.874410575810918 1.4403 0.9959 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M01 compound treatment 0.222 0.211 0.48 0.385 0.374 0.88 0.38 0.38369659666908 0.752772995211376 1.2175 0.9722 1414805 TimTec1_005545 CC(NC(=O)OCc1ccccc1)C(=O)Oc2cc3oc(=O)c(Cl)c(C)c3cc2Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M02 compound treatment 0.083 0.0718 0.16 -0.1 -0.111 -0.26 0.046 0.0496965966690804 0.0974995771428743 -4.0E-4 -0.0013 3086501 TimTec1_005546 CCOC(=O)C1=C(CSc2nc(CC)c(C)cc2C#N)OC(=C(C#N)C1c3ccc(F)cc3)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M03 compound treatment -0.273 -0.284 -0.64 -0.1 -0.111 -0.26 -0.426 -0.42230340333092 -0.828515552582673 -0.9984 -0.9252 1514197 TimTec1_005547 Cc1cccc(NCN2C(=O)CSC2=O)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M04 compound treatment -0.083 -0.0942 -0.21 0.182 0.171 0.4 0.05 0.0536965966690804 0.105347162988006 0.1711 0.3658 1084346 TimTec1_005548 CCOC(=O)Cc1nc2ccccc2[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M05 compound treatment 0.182 0.171 0.39 0.222 0.211 0.5 0.381 0.38469659666908 0.754734891672659 0.9452 0.9621 1367503 TimTec1_005549 CC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc2ccc3c4CCCCc4c(=O)oc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M06 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.202 0.20569659666908 0.403555425103013 0.2041 0.5038 1003422 TimTec1_005550 CC(=O)Oc1ccc(cc1)C(=O)c2ccc(OC(=O)C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M07 compound treatment -0.154 -0.165 -0.37 -0.4 -0.411 -0.97 0.043 0.0466965966690804 0.0916138877590255 -0.7197 -0.6926 3085493 TimTec1_005551 CC1=C(N(N/C(=N\CC=C)/S1)c2ccc3OCCOc3c2)C(=O)Nc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M08 compound treatment 0.182 0.171 0.39 0.111 0.1 0.24 0.425 0.42869659666908 0.841058335969108 0.8443 0.8843 1442839 TimTec1_005552 OCCN1CCN(CC1)C(=O)Nc2cccc(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M09 compound treatment 0.375 0.364 0.82 0.727 0.716 1.69 0.983 0.98669659666908 1.93579656136499 2.5642 0.9516 1468923 TimTec1_005553 CCOC(=O)c1c(N)cc2[nH]c(=S)[nH]c(=O)c2c1c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M10 compound treatment 0.4 0.389 0.88 0.273 0.262 0.62 -0.079 -0.0753034033309196 -0.147737480517493 0.7771 0.7181 3085496 TimTec1_005554 Cc1ccccc1c2nccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M11 compound treatment 0.5 0.489 1.1 0.455 0.444 1.05 0.039 0.0426965966690804 0.0837663019138937 1.2881 0.8468 1298715 TimTec1_005555 CCOC(=O)NS(=O)(=O)c1ccc(C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M12 compound treatment 0.063 0.0518 0.12 -0.25 -0.261 -0.61 0.096 0.0996965966690804 0.195594400207021 -0.1736 -0.2654 3211224 TimTec1_005556 Cc1ccc-2c(c1)/C(=C/c3ccncc3)/c4cc5ccccc5nc42 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M13 compound treatment -0.077 -0.0882 -0.2 -0.25 -0.261 -0.61 0.252 0.25569659666908 0.50165024816716 -0.179 -0.2192 1313295 TimTec1_005557 Cc1c(OCC(=O)OCc2ccccc2)ccc3c4ccccc4c(=O)oc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M14 compound treatment 0.385 0.374 0.84 0.1 0.0894 0.21 0.35 0.35369659666908 0.693916101372888 1.0086 0.9073 1489666 TimTec1_005558 COC(=O)C(C)N(C(=O)c1c(F)cccc1F)c2c(C)cccc2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M15 compound treatment -0.091 -0.102 -0.23 0.111 0.1 0.24 0.221 0.22469659666908 0.440831457867389 0.2579 0.4685 1632514 TimTec1_005559 Clc1ccccc1N2C(=O)CC(Nc3ccccc3)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M16 compound treatment -0.75 -0.761 -1.72 -0.364 -0.375 -0.88 -0.929 -0.92530340333092 -1.81534947260799 -2.5474 -0.9618 3085499 TimTec1_005560 CCOC(=O)CSC1=NC(=O)/C(=C\c2ccc(Cl)cc2)/S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M17 compound treatment 0.083 0.0718 0.16 0.364 0.353 0.83 0.179 0.18269659666908 0.358431806493505 0.7804 0.8485 3211225 TimTec1_005561 CC1(C)OC(=O)N(Cc2ccccc2)C1=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M18 compound treatment 0.333 0.322 0.73 0.3 0.289 0.68 0.585 0.58869659666908 1.15496176977438 1.4787 0.9701 1242728 TimTec1_005562 Cc1ccc(NS(=O)(=O)c2ccc(cc2)N3C(=O)c4ccccc4C3=O)cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M19 compound treatment -0.167 -0.178 -0.4 -0.3 -0.311 -0.73 -0.466 -0.46230340333092 -0.906991411033991 -1.1774 -0.9557 1175444 TimTec1_005563 CCOc1ccc2nc(SCc3c[nH]c4ccccc34)sc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M20 compound treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 -0.047 -0.0433034033309196 -0.0849567937564391 0.1394 0.3848 1133231 TimTec1_005564 Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M21 compound treatment -0.214 -0.225 -0.51 -0.1 -0.111 -0.26 -0.256 -0.25230340333092 -0.494993154164573 -0.729 -0.9653 3085503 TimTec1_005565 COc1cc(/C=N/c2c(nc3ccccn23)c4ccc(O)c(OC)c4)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M22 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 -0.084 -0.0803034033309196 -0.157546962823908 -0.3915 -0.7523 3211226 TimTec1_005566 CC(=O)N1CC=C2[C@H](C1)[C@@H](c3ccc(F)cc3F)C(C#N)(C#N)C(=C2C#N)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M23 mock treatment -0.167 -0.178 -0.4 -0.1 -0.111 -0.26 -0.008 -0.00430340333091962 -0.00844283176640442 -0.3869 -0.8085 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 M24 mock treatment -0.308 -0.319 -0.72 -0.083 -0.0936 -0.22 -0.322 -0.31830340333092 -0.624478320609247 -0.903 -0.9235 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N01 compound treatment -0.647 -0.658 -1.48 0.0 -0.0106 -0.02 0.141 0.14469659666908 0.283879740964753 -0.707 -0.468 2116249 TimTec1_005567 O=C/1NC(=S)N(C(=O)\C1=C\c2c[nH]c3ccccc23)c4cccc5ccccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N02 compound treatment 0.75 0.739 1.67 -0.182 -0.193 -0.45 -0.679 -0.67530340333092 -1.32487535728726 -0.065 -0.0299 1630568 TimTec1_005568 CC(=Cc1c(O)nc2ccccn2c1=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N03 compound treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 -0.119 -0.11530340333092 -0.226213338968811 -0.2597 -0.8596 1455275 TimTec1_005569 CCOC(=O)CCC1(CCC(=O)OCC)c2ccccc2-c3nc4ccccc4cc31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N04 compound treatment -0.385 -0.396 -0.89 0.0 -0.0106 -0.02 -0.174 -0.17030340333092 -0.334117644339372 -0.7228 -0.7579 1423540 TimTec1_005570 CCNC(=O)C1CN(C(=O)C1)c2ccc(C)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N05 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 0.135 0.13869659666908 0.272108362197056 0.3824 0.9853 3211227 TimTec1_005571 S/C(=C(/C(=O)c1ccccc1)\[n+]2ccccc2)/Nc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N06 compound treatment -0.091 -0.102 -0.23 -0.042 -0.0526 -0.12 0.114 0.11769659666908 0.230908536510114 -0.0711 -0.2037 3085508 TimTec1_005572 CCOC(=O)Cn/1c(cs\c1=N/c2ccc(F)cc2)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N07 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.089 -0.0853034033309196 -0.167356445130322 -0.1255 -0.7339 3211228 TimTec1_005573 S=c1[nH]nc([nH]1)C2CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N08 compound treatment 0.273 0.262 0.59 0.111 0.1 0.24 0.297 0.30069659666908 0.589935588924892 0.8177 0.9429 1670836 TimTec1_005574 COc1ccc2C(=O)C(CCc2c1C)C3(O)C(=O)N(C)c4ccccc43 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N09 compound treatment -0.545 -0.556 -1.25 -0.111 -0.122 -0.29 -0.114 -0.11030340333092 -0.216403856662396 -1.0139 -0.7775 2116264 TimTec1_005575 Cc1[nH]c2ccccc2c1/C=N/c3ccc(\N=C\c4c(C)[nH]c5ccccc45)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N10 compound treatment 0.154 0.143 0.32 0.2 0.189 0.45 0.231 0.23469659666908 0.460450422480218 0.709 0.9887 1703166 TimTec1_005576 Cn1c(SCC(=O)N2CCCCC2)nc3n(C)c(=O)n(C)c(=O)c13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N11 compound treatment -0.182 -0.193 -0.44 -0.3 -0.311 -0.73 -0.11 -0.10630340333092 -0.208556270817264 -0.7936 -0.9062 3211229 TimTec1_005577 COc1ccc(cc1)n2nc(C#N)c(N)c(C#N)c2=N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N12 compound treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 0.31 0.31369659666908 0.61544024292157 0.4266 0.6734 3085531 TimTec1_005578 O=C(Cn1nnc2ccccc12)C3CC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N13 compound treatment -1.8 -1.81 -4.08 -1.5 -1.51 -3.55 -1.562 -1.55830340333092 -3.05722993260009 -6.1738 -0.9932 1157884 TimTec1_005579 Cc1ccc(cc1C)c2csc(Nc3ccc4OCOc4c3)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N14 compound treatment 0.692 0.681 1.53 -0.25 -0.261 -0.61 0.277 0.28069659666908 0.550697659699233 0.85 0.488 1380401 TimTec1_005580 CCOc1ccc(cc1)N2C(=O)CC(N(Cc3ccc(Cl)cc3)C(=O)c4ccc(Cl)cc4)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N15 compound treatment 0.5 0.489 1.1 0.25 0.239 0.56 0.445 0.44869659666908 0.880296265194767 1.4696 0.9677 3085535 TimTec1_005581 OC(=O)CN1C(=O)/C(=C\c2ccsc2)/SC1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N16 compound treatment -0.231 -0.242 -0.55 -0.333 -0.344 -0.81 -0.479 -0.47530340333092 -0.932496065030669 -1.3202 -0.9784 3211425 TimTec1_005582 Oc1ccccc1/C=N/c2ccc3nc(SCC(=O)NCCOc4ccccc4)sc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N17 compound treatment 0.3 0.289 0.65 0.111 0.1 0.24 0.038 0.0416965966690804 0.0818044054526108 0.5595 0.8023 1583377 TimTec1_005583 CC1CN(CN2C(=O)c3ccccc3C2=O)CC(C)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N18 compound treatment -0.182 -0.193 -0.44 -0.068 -0.0786 -0.18 -0.529 -0.52530340333092 -1.03059088809482 -0.9531 -0.8405 1137144 TimTec1_005584 Nc1nnc(CCN2CCCCC2)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N19 compound treatment -0.455 -0.466 -1.05 0.222 0.211 0.5 0.083 0.0866965966690804 0.170089746210343 -0.2213 -0.1884 3211426 TimTec1_005585 CC1=C(C(NC(=O)N1)c2ccc3OCOc3c2)C(=O)OCC(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N20 compound treatment -0.182 -0.193 -0.44 -0.1 -0.111 -0.26 -0.072 -0.0683034033309196 -0.134004205288513 -0.479 -0.913 3211427 TimTec1_005586 COc1cc(/C=C\2/S/C(=N/Cc3ccccc3)/N(Cc4ccccc4)C2=O)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N21 compound treatment -1.417 -1.43 -3.22 -1.2 -1.21 -2.85 -1.073 -1.06930340333092 -2.09786256303273 -4.714 -0.9856 3085538 TimTec1_005587 Cc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N22 compound treatment -0.364 -0.375 -0.85 0.0 -0.0106 -0.02 0.078 0.0816965966690804 0.160280263903928 -0.4101 -0.4762 1176605 TimTec1_005588 Fc1ccc(cc1)c2nc3c([nH]2)c4ccccc4c5ccccc35 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N23 mock treatment 0.0 -0.0112 -0.03 0.364 0.353 0.83 0.242 0.24569659666908 0.48203128355433 0.7438 0.7737 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 N24 mock treatment -0.071 -0.0822 -0.19 -0.273 -0.284 -0.67 -0.173 -0.16930340333092 -0.332155747878089 -0.6839 -0.8906 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O01 compound treatment 0.313 0.302 0.68 0.091 0.0804 0.19 -0.113 -0.10930340333092 -0.214441960201113 0.3782 0.5125 1527225 TimTec1_005589 CCc1cc2c(=O)c(c3nc4ccccc4[nH]3)c(C)oc2cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O02 compound treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 -0.005 -0.00130340333091962 -0.0025571423825556 0.0698 0.464 3085541 TimTec1_005590 NC1=C(C#N)C2=CCSC[C@H]2[C@H](c3cccc(Cl)c3)C1(C#N)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O03 compound treatment 0.308 0.297 0.67 0.083 0.0724 0.17 0.444 0.44769659666908 0.878334368733484 0.9917 0.8877 1190084 TimTec1_005591 CCOc1ccccc1C(=O)NCCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O04 compound treatment 0.083 0.0718 0.16 0.2 0.189 0.45 -0.238 -0.23430340333092 -0.45967901786148 0.0853 0.1292 1047189 TimTec1_005592 Clc1ccc(cc1)S(=O)(=O)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O05 compound treatment 0.455 0.444 1.0 0.6 0.589 1.39 0.625 0.62869659666908 1.2334376282257 2.0903 0.9915 3211428 TimTec1_005593 CC(C)(C)OC(=O)C1CCC(CN1)C(=O)Oc2ccc3c4CCCCc4c(=O)oc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O06 compound treatment -0.267 -0.278 -0.63 0.047 0.0364 0.09 0.265 0.26869659666908 0.527154902163838 -0.0082 -0.0099 1652072 TimTec1_005594 COC(=O)C1C(C(C(=O)OC)C(C)(O)CC1=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O07 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.071 0.0746965966690804 0.146546988674948 0.3273 0.6968 3211429 TimTec1_005595 Clc1cccc(NC(=O)N=C2NCCCCCN2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O08 compound treatment 0.167 0.156 0.35 -0.385 -0.396 -0.93 0.148 0.15169659666908 0.297613016193734 -0.1627 -0.1567 1649723 TimTec1_005596 CC(C)CN1C(=O)N(C(n2oc(=O)n(c3ccccc3)c2=O)C1(C)C)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O09 compound treatment -0.733 -0.744 -1.68 -0.083 -0.0936 -0.22 0.611 0.61469659666908 1.20597107776774 -0.3993 -0.1922 1511407 TimTec1_005597 CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O10 compound treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 0.217 0.22069659666908 0.432983872022257 0.3213 0.7009 3085546 TimTec1_005598 Cc1ccccc1c2ccc3cccc(C)c3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O11 compound treatment 0.071 0.0598 0.13 0.214 0.203 0.48 0.107 0.11069659666908 0.217175261281134 0.4795 0.8839 3211430 TimTec1_005599 S(c1nnc[nH]1)c2nc3ccccc3nc2Sc4nnc[nH]4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O12 compound treatment -0.067 -0.0782 -0.18 0.154 0.143 0.34 0.074 0.0776965966690804 0.152432678058797 0.1811 0.4416 1067246 TimTec1_005600 COc1ccc(C)c2C(=O)CCCc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O13 compound treatment 0.067 0.0558 0.13 0.273 0.262 0.62 0.474 0.47769659666908 0.937191262571972 0.9702 0.8591 1520144 TimTec1_005601 CC(NC(=O)OCc1ccccc1)C(=O)Oc2ccc3c(=O)c(coc3c2)c4ccc(F)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O14 compound treatment 0.0 -0.0112 -0.03 -0.833 -0.844 -1.98 0.135 0.13869659666908 0.272108362197056 -1.0032 -0.5008 1641803 TimTec1_005602 Clc1cc(OC(=O)C2CCCCC2)ccc1OC(=O)C3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O15 compound treatment 0.615 0.604 1.36 0.231 0.22 0.52 0.745 0.74869659666908 1.46886520357965 1.9332 0.9346 3211431 TimTec1_005603 OC1=C(C#N)[C@@H]([C@H](C(=O)N1CCc2ccccc2)[n+]3ccccc3)c4ccc(Cl)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O16 compound treatment 0.273 0.262 0.59 0.2 0.189 0.45 0.171 0.17469659666908 0.342736634803242 0.7959 0.9765 1578376 TimTec1_005604 Cc1cc(=O)oc2cc(OC(=O)c3cc4ccccc4o3)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O17 compound treatment -0.091 -0.102 -0.23 -0.111 -0.122 -0.29 -0.003 6.9659666908038E-4 0.00136665054001028 -0.2973 -0.8096 3211432 TimTec1_005605 CCc1nc(SC/C=C/c2ccccc2)c(C#N)cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O18 compound treatment 0.0 -0.0112 -0.03 0.071 0.0604 0.14 0.299 0.30269659666908 0.593859381847458 0.4104 0.6715 1218415 TimTec1_005606 CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(OCC(=O)N3CCCCC3)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O19 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 -0.078 -0.0743034033309196 -0.14577558405621 -0.0051 -0.0231 1784221 TimTec1_005607 CCc1oc2ccccc2c1C(=O)CCN3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O20 compound treatment 0.083 0.0718 0.16 -0.308 -0.319 -0.75 0.31 0.31369659666908 0.61544024292157 0.0161 0.0164 3085555 TimTec1_005608 Cc1c(Cl)cccc1NC2=NS(=O)(=O)c3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O21 compound treatment -0.235 -0.246 -0.55 -0.692 -0.703 -1.65 -1.834 -1.83030340333092 -3.59086577006905 -3.3478 -0.8387 1638741 TimTec1_005609 CC(C)NC(=O)C1CN(CCN1S(=O)(=O)c2ccccc2)S(=O)(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O22 compound treatment 0.167 0.156 0.35 0.438 0.427 1.01 0.432 0.43569659666908 0.854791611198089 1.2768 0.9349 3211433 TimTec1_005610 COc1ccc(cc1)C(=O)CSc2nsc(SCC(=O)c3ccc(OC)cc3)c2C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O23 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.002 0.00569659666908038 0.011176132846425 -0.0225 -0.6049 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 O24 mock treatment 0.0 -0.0112 -0.03 0.238 0.227 0.53 -0.104 -0.10030340333092 -0.196784892049567 0.1807 0.3167 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P01 compound treatment 0.393 0.382 0.86 0.304 0.293 0.69 -0.012 -0.00830340333091962 -0.0162904176115362 0.886 0.803 3085557 TimTec1_005611 Oc1ccc(Br)cc1/C=N/CC2CCCO2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P02 compound treatment 0.375 0.364 0.82 0.182 0.171 0.4 0.277 0.28069659666908 0.550697659699233 1.0242 0.96 1175377 TimTec1_005612 Sc1nnc2c3ccccc3n(Cc4ccccc4)c2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P03 compound treatment 0.2 0.189 0.43 0.176 0.165 0.39 0.003 0.00669659666908038 0.0131380293077079 0.478 0.8286 3211434 TimTec1_005613 Cc1ccccc1c2nnc3-c4ccccc4CC(C)(C)n23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P04 compound treatment 0.067 0.0558 0.13 -0.143 -0.154 -0.36 -0.074 -0.0703034033309196 -0.137927998211078 -0.2156 -0.5301 1673398 TimTec1_005614 CCCC1C(C2c3ccccc3C1c4ccccc24)C(=O)Nc5ccccc5OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P05 compound treatment 0.357 0.346 0.78 0.214 0.203 0.48 0.323 0.32669659666908 0.640944896918249 1.0964 0.9816 1642050 TimTec1_005615 N#Cc1ccc(cc1C#N)n2nnc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P06 compound treatment 0.067 0.0558 0.13 -0.062 -0.0726 -0.17 -0.007 -0.00330340333091962 -0.00648093530512148 -0.0297 -0.1398 1492547 TimTec1_005616 CC1(C)CC(=O)c2cc(c3ccc(Br)cc3)n(CC(=O)O)c2C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P07 compound treatment -0.429 -0.44 -0.99 -0.231 -0.242 -0.57 -0.55 -0.54630340333092 -1.07179071378176 -1.5197 -0.9697 3085561 TimTec1_005617 Oc1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P08 compound treatment 0.625 0.614 1.38 0.857 0.846 1.99 0.668 0.67169659666908 1.31779917606086 2.7093 0.9817 3211435 TimTec1_005618 CCOc1ccc2ccccc2c1/C=C/3\C(=O)NC(=S)N(C3=O)c4cccc(Cl)c4Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P09 compound treatment -0.053 -0.0642 -0.14 1.0 0.989 2.33 0.265 0.26869659666908 0.527154902163838 1.5647 0.6544 3085562 TimTec1_005619 COc1cccc(c1)c2nnc(SCC(=O)NCCOc3ccccc3)n2c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P10 compound treatment -1.0 -1.01 -2.28 -0.6 -0.611 -1.44 0.286 0.28969659666908 0.56835472785078 -1.8171 -0.6599 3211436 TimTec1_005620 Cn1cnnc1SCN2C(=O)c3ccccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P11 compound treatment 0.235 0.224 0.5 0.071 0.0604 0.14 0.294 0.29769659666908 0.584049899541043 0.7105 0.9054 1443624 TimTec1_005621 CCOP(=O)(C)C1(CC1)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P12 compound treatment 0.143 0.132 0.3 0.2 0.189 0.45 0.153 0.15669659666908 0.307422498500149 0.6063 0.9818 1354424 TimTec1_005622 CCN(CC)C(=O)C1(CC1)P(=O)(c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P13 compound treatment 0.304 0.293 0.66 0.278 0.267 0.63 0.146 0.14969659666908 0.293689223271168 0.9138 0.954 1466364 TimTec1_005623 COCc1cc(C)c2c(n1)sc3c4nc5ccccc5n4c(C)nc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P14 compound treatment -0.444 -0.455 -1.03 -0.4 -0.411 -0.97 -0.636 -0.63230340333092 -1.24051380945209 -1.8662 -0.9941 3211437 TimTec1_005624 C=CCN/1C(=O)/C(=C\c2cccs2)/S\C1=N\c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P15 compound treatment 0.133 0.122 0.27 0.286 0.275 0.65 0.038 0.0416965966690804 0.0818044054526108 0.5798 0.8185 1444037 TimTec1_005625 Nc1nc(CCc2ccccc2)c(C#N)c(N)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P16 compound treatment -2.143 -2.15 -4.86 -1.308 -1.32 -3.1 -2.526 -2.52230340333092 -4.94849812127684 -7.4513 -0.9811 3085567 TimTec1_005626 COc1ccc2NC(=O)/C(=C/3\SC(=S)NC3=O)/c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P17 compound treatment 0.385 0.374 0.84 0.923 0.912 2.15 1.787 1.79069659666908 2.55876571814935 3.203 0.9299 1603829 TimTec1_005627 Nc1nc(CSc2nc3ccccc3s2)nc(Nc4ccccc4)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P18 compound treatment 0.286 0.275 0.62 0.25 0.239 0.56 0.268 0.27169659666908 0.533040591547687 0.9906 0.998 1171831 TimTec1_005628 Cc1ccc(Nc2nc(C)nc3c4ccccc4oc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P19 compound treatment 0.214 0.203 0.46 0.231 0.22 0.52 0.372 0.37569659666908 0.737077823521113 0.9889 0.9786 1524350 TimTec1_005629 COC(=O)c1ccc(NC(=O)Cn2nc(SC)n(N)c2=S)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P20 compound treatment -1.158 -1.17 -2.64 -0.947 -0.958 -2.25 -0.885 -0.88130340333092 -1.72902602831154 -3.8204 -0.9861 3211438 TimTec1_005630 CCOC(=O)/C=C/c1ccco1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P21 compound treatment 0.294 0.283 0.64 0.474 0.463 1.09 -0.937 -0.93330340333092 -1.83104464429826 -0.0597 -0.0268 3211439 TimTec1_005631 CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P22 compound treatment 0.25 0.239 0.54 0.045 0.0344 0.08 -0.042 -0.0383034033309196 -0.0751473114500244 0.3142 0.5717 3085589 TimTec1_005632 COc1cc(/C=C\2/C(=NN(C2=O)c3ccc(Cl)c(c3)C(=O)O)C)ccc1OCC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P23 mock treatment -0.111 -0.122 -0.28 -0.059 -0.0696 -0.16 -0.049 -0.0453034033309196 -0.0888805866790049 -0.3048 -0.9168 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2078 P24 mock treatment -0.067 -0.0782 -0.18 -0.067 -0.0776 -0.18 -0.004 -3.0340333091962E-4 -5.95245921272659E-4 -0.2074 -0.8177 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A01 compound treatment -0.083 -0.0942 -0.21 0.2 0.189 0.45 -0.341 -0.33730340333092 -0.661754353373623 -0.2473 -0.2996 3211440 TimTec1_005633 CC(=O)n1cc(/C=c\2/sc3nc4c(C)c(C)ccc4n3c2=O)c(n1)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A02 compound treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 0.118 0.12169659666908 0.238756122355246 0.2325 0.7607 3085592 TimTec1_005634 Cc1nc(N)sc1c2csc(Nc3cccc(Cl)c3)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A03 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.155 0.15869659666908 0.311346291422715 0.2867 0.7612 3211529 TimTec1_005635 CCC(=O)N1N=C(CC1(O)c2ccc(F)cc2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A04 compound treatment 0.273 0.262 0.59 0.2 0.189 0.45 0.144 0.14769659666908 0.289765430348602 0.7653 0.9636 1419705 TimTec1_005636 CC1CCC(=C(C#N)C(=O)NCc2ccccc2)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A05 compound treatment -0.75 -0.761 -1.72 0.308 0.297 0.7 0.446 0.44969659666908 0.88225816165605 -0.0772 -0.0376 1732858 TimTec1_005637 Fc1ccc2C(=O)N(C3CCCCCCC3)C(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A06 compound treatment -0.385 -0.396 -0.89 0.0 -0.0106 -0.02 1.52 1.52369659666908 2.39649638045233 0.8537 0.3338 3211530 TimTec1_005638 Fc1ccc(cc1)C2Nc3ccc(OC(F)(F)F)cc3C4C=CCC42 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A07 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 -0.361 -0.35730340333092 -0.700992282599282 -0.1794 -0.238 1737054 TimTec1_005639 Nn1c(CO)nc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A08 compound treatment 0.333 0.322 0.73 -0.111 -0.122 -0.29 -0.324 -0.32030340333092 -0.628402113531813 -0.1091 -0.109 1175030 TimTec1_005640 CC(C)(O)c1cn2ccccc2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A09 compound treatment -0.154 -0.165 -0.37 0.2 0.189 0.45 0.314 0.31769659666908 0.623287828766702 0.4022 0.4721 1364286 TimTec1_005641 COc1ccc(cc1)C(CC#N)C2CCOC(C)(C)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A10 compound treatment 0.25 0.239 0.54 0.1 0.0894 0.21 0.236 0.23969659666908 0.470259904786633 0.7038 0.9445 1357576 TimTec1_005642 O=C(NCCc1ccc(cc1)S(=O)(=O)N2CCCC2)c3cccs3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A11 compound treatment 0.455 0.444 1.0 0.4 0.389 0.92 0.504 0.50769659666908 0.996048156410461 1.6816 0.9992 3211531 TimTec1_005643 CNC(=S)N(C)/N=C\1/C(=O)N(Cc2c(Cl)cccc2Cl)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A12 compound treatment -0.182 -0.193 -0.44 -0.182 -0.193 -0.45 0.02 0.0236965966690804 0.0464902691495179 -0.4861 -0.7715 3085598 TimTec1_005644 CCc1nn2c(C)cc(O)nc2c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A13 compound treatment 0.2 0.189 0.43 0.077 0.0664 0.16 0.09 0.0936965966690804 0.183823021439324 0.4421 0.9036 1530862 TimTec1_005645 C1Cc2c(C1)c3c(ccc4ccccc43)nc2c5cccs5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A14 compound treatment 0.643 0.632 1.42 0.727 0.716 1.69 0.782 0.78569659666908 1.54145537264712 2.6852 0.9976 1575017 TimTec1_005646 CC1CN(OC(O1)c2ccc3OCOc3c2)C(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A15 compound treatment 0.167 0.156 0.35 0.182 0.171 0.4 0.175 0.17869659666908 0.350584220648373 0.638 0.9978 3085600 TimTec1_005647 OC(=O)C1CC(=O)N(Cc2ccccc2)/C(=N/c3ccc(F)cc3)/S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A16 compound treatment 0.25 0.239 0.54 0.273 0.262 0.62 0.304 0.30769659666908 0.603668864153873 1.0157 0.9983 1628881 TimTec1_005648 CCC(N)C1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A17 compound treatment -1.0 -1.01 -2.28 -0.786 -0.797 -1.87 -1.223 -1.21930340333092 -2.39214703222518 -3.7789 -0.9948 3085602 TimTec1_005649 FC(F)(F)c1cccc(NCn2c(=S)oc3ccc(Cl)cc23)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A18 compound treatment -0.231 -0.242 -0.55 -0.2 -0.211 -0.5 -0.362 -0.35830340333092 -0.702954179060565 -1.007 -0.9886 1127153 TimTec1_005650 CC(C)c1ccccc1NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A19 compound treatment 0.0 -0.0112 -0.03 -0.091 -0.102 -0.24 -0.285 -0.28130340333092 -0.551888151541779 -0.4711 -0.7827 1348096 TimTec1_005651 CN(C)c1nc2n(C)c(=O)n(C)c(=O)c2n1CC(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A20 compound treatment 0.167 0.156 0.35 -0.111 -0.122 -0.29 -0.086 -0.0823034033309196 -0.161470755746474 -0.0556 -0.1156 1611764 TimTec1_005652 COC(=O)CCn1cc(F)c(N)nc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A21 compound treatment -0.154 -0.165 -0.37 0.333 0.322 0.76 0.052 0.0556965966690804 0.109270955910572 0.286 0.3357 1564099 TimTec1_005653 CN(C)N=Nc1ccc(cc1)S(=O)(=O)NC(=O)Cc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A22 compound treatment 0.067 0.0558 0.13 0.0 -0.0106 -0.02 0.037 0.0406965966690804 0.0798425089913278 0.1044 0.6908 1394944 TimTec1_005654 C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A23 mock treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 0.016 0.0196965966690804 0.0386426833043861 -0.2608 -0.7462 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 A24 mock treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.038 -0.0343034033309196 -0.0672997256048926 -0.1862 -0.7719 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B01 compound treatment 0.056 0.0448 0.1 -0.312 -0.323 -0.76 0.029 0.0326965966690804 0.0641473373010643 -0.3428 -0.4462 3211532 TimTec1_005655 SC1=NC(=O)/C(=C\c2cccnc2)/S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B02 compound treatment 0.417 0.406 0.91 0.25 0.239 0.56 0.628 0.63169659666908 1.23932331760955 1.5688 0.9566 1491875 TimTec1_005656 COc1ccc(cc1)S(=O)(=O)NCCC2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B03 compound treatment 0.077 0.0658 0.15 0.2 0.189 0.45 0.344 0.34769659666908 0.68214472260519 0.7368 0.8896 3085609 TimTec1_005657 Cc1nn(c(O)c1CCC#N)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B04 compound treatment -0.231 -0.242 -0.55 -0.182 -0.193 -0.45 -0.362 -0.35830340333092 -0.702954179060565 -0.9826 -0.9839 3211533 TimTec1_005658 FC(F)(F)C(NCC1(CC2CC3CC(C2)C1)C3)(NC(=O)c4ccccc4)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B05 compound treatment -0.2 -0.211 -0.48 0.111 0.1 0.24 -0.132 -0.12830340333092 -0.251717992965489 -0.2838 -0.4826 3085612 TimTec1_005659 COc1cc(NC=C2C(=O)NC(=O)NC2=O)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B06 compound treatment 0.083 0.0718 0.16 -0.032 -0.0426 -0.1 -0.256 -0.25230340333092 -0.494993154164573 -0.2501 -0.4717 3085613 TimTec1_005660 Cc1cc(cc(C)c1O)C(O)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B07 compound treatment -0.2 -0.211 -0.48 -0.111 -0.122 -0.29 -0.092 -0.0883034033309196 -0.173242134514171 -0.54 -0.9282 3211534 TimTec1_005661 FC(F)(F)c1ccccc1C2C3=C(CCCC3=O)Nc4ccc5ncccc5c24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B08 compound treatment 0.1 0.0888 0.2 0.222 0.211 0.5 0.517 0.52069659666908 1.02155281040714 0.9925 0.8603 1339353 TimTec1_005662 CCc1ccc(cc1)C(=O)c2c(c(c3cc(ccn23)C(C)(C)C)S(=O)(=O)CC)S(=O)(=O)CC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B09 compound treatment 0.286 0.275 0.62 0.1 0.0894 0.21 0.208 0.21169659666908 0.41532680387071 0.7189 0.9277 1735427 TimTec1_005663 CC1(C)CC(=O)CC(C)(C)N1OC(=O)c2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B10 compound treatment 0.1 0.0888 0.2 0.1 0.0894 0.21 0.044 0.0476965966690804 0.0935757842203084 0.2911 0.954 1503527 TimTec1_005664 CCC(NC(=O)c1ccc(cc1)S(=O)(=O)N2CCOCC2)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B11 compound treatment -1.091 -1.1 -2.48 -1.2 -1.21 -2.85 -1.434 -1.43030340333092 -2.80610718555588 -4.6987 -0.9982 1555325 TimTec1_005665 CCOc1ccccc1NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B12 compound treatment 0.231 0.22 0.5 0.3 0.289 0.68 -0.052 -0.0483034033309196 -0.0947662760628537 0.6245 0.7369 3085617 TimTec1_005666 COc1ccc(/C=N/n2c(=O)c(nn3cnnc23)C(C)(C)C)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B13 compound treatment 0.357 0.346 0.78 0.571 0.56 1.32 0.056 0.0596965966690804 0.117118541755704 1.2788 0.8325 1402991 TimTec1_005667 Cc1ccc(Oc2cc(C#N)c(C#N)cc2n3nnc4ccccc34)cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B14 compound treatment 0.333 0.322 0.73 -0.091 -0.102 -0.24 -0.131 -0.12730340333092 -0.249756096504206 0.1366 0.1701 3085619 TimTec1_005668 CC/N=C\1/S/C(=C/c2sccc2C)/C(=O)N1CC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B15 compound treatment -0.154 -0.165 -0.37 -0.333 -0.344 -0.81 -0.39 -0.38630340333092 -0.757887279976487 -1.1192 -0.9575 1257857 TimTec1_005669 OC1=C(C(C#Cc2ccccc2)C3=C(O)CCCC3=O)C(=O)CCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B16 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.08 0.0836965966690804 0.164204056826494 0.3027 0.7219 1631021 TimTec1_005670 COc1ccccc1N2CCN(CC2)S(=O)(=O)c3c(C)ccc4nsnc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B17 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.193 0.19669659666908 0.385898356951466 0.1939 0.5003 1219783 TimTec1_005671 COc1ccc(cc1)N2C(=O)NC(=O)C(Cc3ccc(O)c(OC)c3)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B18 compound treatment 0.231 0.22 0.5 0.455 0.444 1.05 0.739 0.74269659666908 1.45709382481195 1.7309 0.9303 3211535 TimTec1_005672 Cc1cc(NC(=O)NC(=O)c2ccc(F)cc2)n[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B19 compound treatment -0.1 -0.111 -0.25 -0.333 -0.344 -0.81 -0.202 -0.19830340333092 -0.389050745255295 -0.836 -0.8975 1033315 TimTec1_005673 Cc1cc(C)n(n1)C(=S)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B20 compound treatment 0.1 0.0888 0.2 -0.111 -0.122 -0.29 0.029 0.0326965966690804 0.0641473373010643 -0.0125 -0.0352 3085624 TimTec1_005674 CSc1snc(O)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B21 compound treatment 0.286 0.275 0.62 0.556 0.545 1.28 0.444 0.44769659666908 0.878334368733484 1.6055 0.9592 3211536 TimTec1_005675 CCc1ccc(cc1)C2=Nn3c(C)nnc3SC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B22 compound treatment -0.2 -0.211 -0.48 0.0 -0.0106 -0.02 0.02 0.0236965966690804 0.0464902691495179 -0.2623 -0.5478 3085626 TimTec1_005676 O=C(Nc1cccc(c1)c2nnc(o2)c3ccco3)C(c4ccccc4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B23 mock treatment 0.182 0.171 0.39 0.091 0.0804 0.19 -0.067 -0.0633034033309196 -0.124194722982098 0.2598 0.5818 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 B24 mock treatment 0.154 0.143 0.32 0.111 0.1 0.24 -0.071 -0.0673034033309196 -0.13204230882723 0.246 0.585 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C01 compound treatment 0.417 0.406 0.91 1.091 1.08 2.44 0.743 0.74669659666908 1.46494141065708 2.78 0.9311 1675170 TimTec1_005677 C(Oc1cccc(c1)c2nnc3ccc4ccccc4n23)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C02 compound treatment 0.214 0.203 0.46 -0.25 -0.261 -0.61 -0.662 -0.65830340333092 -1.29152311744545 -0.8356 -0.5567 1346658 TimTec1_005678 Fc1ccccc1C2Nc3ccc4ccccc4c3C5C=CCC52 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C03 compound treatment 0.364 0.353 0.8 0.417 0.406 0.96 0.614 0.61769659666908 1.21185676715158 1.7108 0.9853 3085628 TimTec1_005679 COC(C)n1cc(Br)c(=O)[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C04 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.304 0.30769659666908 0.603668864153873 0.3196 0.5285 1681244 TimTec1_005680 Cc1cc(Oc2cc(C#N)c3ccccc3n2)ccc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C05 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.366 0.36969659666908 0.725306444753415 0.3898 0.5368 3085667 TimTec1_005681 Fc1ccc2C(=O)N(N3CCOCC3)C(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C06 compound treatment 0.667 0.656 1.48 0.125 0.114 0.27 0.647 0.65069659666908 1.27659935037392 1.7459 0.8855 1270347 TimTec1_005682 Cn1c(=N)n(CC(=O)C2(CC3CC4CC(C3)C2)C4)c5ccccc15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C07 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 -0.156 -0.15230340333092 -0.298803508036279 -0.0934 -0.2741 1454435 TimTec1_005683 CSc1nc2-c3ccccc3CC(C)(C)c2c(=O)n1Cc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C08 compound treatment -0.267 -0.278 -0.63 0.0 -0.0106 -0.02 0.52 0.52369659666908 1.02743849979099 0.2168 0.1801 1371600 TimTec1_005684 Cc1ccc(cc1)C(=O)Cn2c(=N)n(C)c3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C09 compound treatment 0.313 0.302 0.68 0.083 0.0724 0.17 0.116 0.11969659666908 0.23483232943268 0.6267 0.8474 1605543 TimTec1_005685 CSC1=NC2(Cc3ccccc13)CCCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C10 compound treatment -0.154 -0.165 -0.37 0.267 0.256 0.6 0.256 0.25969659666908 0.509497834012292 0.4275 0.4897 1564745 TimTec1_005686 CC(C)(O)C#Cc1ccc(cc1)C(=O)NCC(c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C11 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 0.609 0.61269659666908 1.20204728484517 0.8655 0.6954 3085653 TimTec1_005687 O=C(Nc1ccccc1)OCC23COC(N3C(OC2)c4ccccc4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C12 compound treatment 0.2 0.189 0.43 -0.083 -0.0936 -0.22 0.354 0.35769659666908 0.70176368721802 0.5238 0.6164 1696532 TimTec1_005688 O=C1N(C(Nc2ccccc12)c3cccs3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C13 compound treatment 0.545 0.534 1.2 0.429 0.418 0.98 0.945 0.94869659666908 1.86124449583624 2.3376 0.9639 3211537 TimTec1_005689 Cc1ccc(/N=C/2\NC(=O)C(Cc3cccc(c3)C(F)(F)F)S2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C14 compound treatment 0.111 0.0998 0.23 0.0 -0.0106 -0.02 0.147 0.15069659666908 0.295651119732451 0.2862 0.7687 1190215 TimTec1_005690 CC(C1Nc2ccccc2C(=O)N1c3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C15 compound treatment -0.545 -0.556 -1.25 0.167 0.156 0.37 -0.698 -0.69430340333092 -1.36215139005163 -1.2978 -0.6876 1378935 TimTec1_005691 CCOC(=O)c1c(NC(=O)CSc2ncccn2)sc3CCCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C16 compound treatment -0.182 -0.193 -0.44 -0.2 -0.211 -0.5 0.292 0.29569659666908 0.580126106618477 -0.2025 -0.2305 1327450 TimTec1_005692 CCC(=O)Nc1nonc1c2nc3ccccc3n2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C17 compound treatment 0.167 0.156 0.35 -0.091 -0.102 -0.24 -0.016 -0.0123034033309196 -0.0241380034566679 0.0509 0.1196 3211622 TimTec1_005693 CCC(=O)NC(Nc1sc2CCCCc2c1C#N)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C18 compound treatment -0.692 -0.703 -1.58 -0.2 -0.211 -0.5 -0.27 -0.26630340333092 -0.522459704622535 -1.5027 -0.8632 1168333 TimTec1_005694 CC(C)CCN1NC2(CCCCC2)NC1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C19 compound treatment -0.308 -0.319 -0.72 0.1 0.0894 0.21 -0.082 -0.0783034033309196 -0.153623169901342 -0.3826 -0.5001 3211623 TimTec1_005695 CN1C2=C(C(NC1=O)c3ccccc3)C(=O)N(C2)c4ccc(C)c(C)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C20 compound treatment 0.4 0.389 0.88 0.083 0.0724 0.17 0.095 0.0986965966690804 0.193632503745738 0.7162 0.7839 1532646 TimTec1_005696 Cn1nccc1C(=O)NCCN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C21 compound treatment -0.615 -0.626 -1.41 -0.267 -0.278 -0.65 0.121 0.12469659666908 0.244641811739095 -1.0507 -0.6674 1534811 TimTec1_005697 COc1c(O)ccc2c(OC)c3ccoc3nc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C22 compound treatment 0.143 0.132 0.3 0.375 0.364 0.86 0.18 0.18369659666908 0.360393702954788 0.8746 0.8958 3085660 TimTec1_005698 Cn1c2ccccc2c3nnc(SCc4ccc(F)cc4Cl)nc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C23 mock treatment -0.077 -0.0882 -0.2 0.167 0.156 0.37 0.308 0.31169659666908 0.611516449999004 0.4508 0.6084 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 C24 mock treatment 0.188 0.177 0.4 -0.059 -0.0696 -0.16 0.133 0.13669659666908 0.26818456927449 0.2904 0.5723 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D01 compound treatment -0.062 -0.0732 -0.16 -0.333 -0.344 -0.81 0.058 0.0616965966690804 0.12104233467827 -0.492 -0.5901 3211624 TimTec1_005699 CC1CN=C(S1)N(C(=O)Nc2ccccc2)c3ccc(OC(F)(F)F)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D02 compound treatment 0.25 0.239 0.54 0.316 0.305 0.72 0.345 0.34869659666908 0.684106619066473 1.1206 0.9928 3085662 TimTec1_005700 C(Sc1ncn[nH]1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D03 compound treatment 0.267 0.256 0.58 0.6 0.589 1.39 0.557 0.56069659666908 1.10002866885846 1.7686 0.9501 3211625 TimTec1_005701 Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)/C(=N/c4ccccc4)/S2)c(C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D04 compound treatment -0.286 -0.297 -0.67 -0.357 -0.368 -0.86 -0.545 -0.54130340333092 -1.06198123147534 -1.4991 -0.9833 3085663 TimTec1_005702 FC(F)(F)C(NCCc1c[nH]c2ccccc12)(NC(=O)c3ccccc3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D05 compound treatment -0.3 -0.311 -0.7 -0.429 -0.44 -1.03 -0.448 -0.44430340333092 -0.871677274730898 -1.5053 -0.988 3211626 TimTec1_005703 CCC1(C)OC(=Nc2ccccc21)c3ccc(Br)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D06 compound treatment 0.071 0.0598 0.13 -0.062 -0.0726 -0.17 0.31 0.31369659666908 0.61544024292157 0.3346 0.5126 1384761 TimTec1_005704 Oc1ccc(NC2=C(C(=O)c3ccccc3C2=O)n4nnc5ccccc45)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D07 compound treatment -0.071 -0.0822 -0.19 0.143 0.132 0.31 -0.085 -0.0813034033309196 -0.159508859285191 -0.0192 -0.0484 1725838 TimTec1_005705 CSc1ccc(cc1)C2C3=C(CCCC3=O)Nc4ccc5ccccc5c24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D08 compound treatment 0.263 0.252 0.57 0.056 0.0454 0.11 0.295 0.29869659666908 0.586011796002326 0.7277 0.8845 1630880 TimTec1_005706 Cn1c(nn(C2CC(=O)C3OCC2O3)c1=S)c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D09 compound treatment -0.133 -0.144 -0.32 0.647 0.636 1.5 -0.496 -0.49230340333092 -0.965848304872479 0.1191 0.0658 1339859 TimTec1_005707 COc1cc2ccccc2cc1C(=O)NCCC3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D10 compound treatment 0.071 0.0598 0.13 -0.182 -0.193 -0.45 0.224 0.22769659666908 0.446717147251237 0.0742 0.1141 1488964 TimTec1_005708 CC(C)(C)c1ccc(cc1)C23OC(=O)C(C)(C)C3OC(=O)C2(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D11 compound treatment 0.684 0.673 1.52 1.0 0.989 2.33 1.033 1.03669659666908 2.00219727584253 3.3754 0.9857 1458934 TimTec1_005709 C1CN(CCN1)C2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D12 compound treatment -0.2 -0.211 -0.48 -0.133 -0.144 -0.34 -0.132 -0.12830340333092 -0.251717992965489 -0.6152 -0.9678 3211627 TimTec1_005710 O=C/1NC(=S)N\C1=C\c2cc3ccccc3nc2N4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D13 compound treatment 0.529 0.518 1.17 0.2 0.189 0.45 0.069 0.0726965966690804 0.142623195752382 1.0135 0.806 1617853 TimTec1_005711 Cc1cccc(C)c1NC(=O)C2(CCCC2)N(Cc3ccccc3)C(=O)c4ccc(cc4)n5cnnn5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D14 compound treatment 0.063 0.0518 0.12 0.118 0.107 0.25 -0.358 -0.35430340333092 -0.695106593215433 -0.188 -0.251 1422235 TimTec1_005712 Brc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D15 compound treatment -0.65 -0.661 -1.49 -0.385 -0.396 -0.93 -0.761 -0.75730340333092 -1.48575086711246 -2.2555 -0.9802 3211628 TimTec1_005713 CCN(CC)c1ccc(cc1)C2(NN(C(=C2C#N)N)c3ccccc3)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D16 compound treatment -2.437 -2.45 -5.52 -2.0 -2.01 -4.73 -3.093 -3.08930340333092 -6.06089341482427 -9.416 -0.995 3085673 TimTec1_005714 C/C(=N\c1ccccc1)/C2=C(O)C=C(CC2c3ccco3)c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D17 compound treatment -0.15 -0.161 -0.36 0.143 0.132 0.31 -0.368 -0.36430340333092 -0.714725557828263 -0.4425 -0.5145 3211629 TimTec1_005715 Fc1ccc(CCN2C(=O)NC(=O)/C(=C\c3cccc4ccccc34)/C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D18 compound treatment 0.071 0.0598 0.13 -0.231 -0.242 -0.57 0.31 0.31369659666908 0.61544024292157 0.1051 0.1238 1524909 TimTec1_005716 COc1ccccc1c2nnc(o2)c3ccccc3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D19 compound treatment -0.429 -0.44 -0.99 -0.357 -0.368 -0.86 -0.15 -0.14630340333092 -0.287032129268582 -1.2378 -0.9189 3211630 TimTec1_005717 COc1cccc(c1)c2cc(nc(SC3CC(=O)C4OCC3O4)n2)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D20 compound treatment 0.2 0.189 0.43 0.429 0.418 0.98 0.173 0.17669659666908 0.346660427725808 1.0142 0.8999 3085676 TimTec1_005718 FC(F)(F)c1cccc(c1)N2C(=O)CC(Cc3ccccc3)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D21 compound treatment -0.643 -0.654 -1.47 -0.214 -0.225 -0.53 -0.51 -0.50630340333092 -0.99331485533044 -1.7298 -0.9327 3211631 TimTec1_005719 CC1(C)OC(=O)C(=Cc2cccn2c3ccc(cc3)S(=O)(=O)N)C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D22 compound treatment 0.0 -0.0112 -0.03 -0.941 -0.952 -2.24 -0.126 -0.12230340333092 -0.239946614197791 -1.4455 -0.642 3085679 TimTec1_005720 Cc1cccc2nc(=S)n(C(=O)c3ccc(F)cc3)n12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D23 mock treatment 0.107 0.0958 0.22 0.091 0.0804 0.19 0.035 0.0386965966690804 0.075918716068762 0.2778 0.9352 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 D24 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.151 0.15469659666908 0.303498705577583 0.1463 0.4788 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E01 compound treatment 0.316 0.305 0.69 0.0 -0.0106 -0.02 0.415 0.41869659666908 0.821439371356279 0.8566 0.7996 3211632 TimTec1_005721 Cc1cc(F)c(F)c(C(=O)n2ccnc2)c1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E02 compound treatment 0.077 0.0658 0.15 -0.182 -0.193 -0.45 -0.281 -0.27730340333092 -0.544040565696647 -0.49 -0.6774 1584802 TimTec1_005722 O=C(CSc1ccccc1)Nc2c(oc3ccccc23)C(=O)C4CC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E03 compound treatment -1.1 -1.11 -2.5 -0.8 -0.811 -1.91 -1.16 -1.15630340333092 -2.26854755516435 -3.8567 -0.994 3211633 TimTec1_005723 COCc1cc(C)nc2sc(C(=O)OC)c(N)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E04 compound treatment -0.667 -0.678 -1.53 -0.5 -0.511 -1.2 -0.992 -0.98830340333092 -1.93894894966882 -2.6955 -0.9817 3211634 TimTec1_005724 CC(C)COC(=O)C1=C(C)Nc2cc(ccc2S1)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E05 compound treatment -0.667 -0.678 -1.53 0.0 -0.0106 -0.02 -0.459 -0.45530340333092 -0.89325813580501 -1.4126 -0.7978 3085682 TimTec1_005725 Fc1ccc(COc2ccccc2/C=C\3/C(=O)NC(=O)N(CC=C)C3=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E06 compound treatment -0.077 -0.0882 -0.2 -0.636 -0.647 -1.52 -1.152 -1.14830340333092 -2.25285238347409 -2.2936 -0.8415 3211635 TimTec1_005726 CN(C)c1ccc(/C=C\2/Oc3c(ccc(O)c3O)C2=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E07 compound treatment -0.462 -0.473 -1.07 -0.7 -0.711 -1.67 -0.544 -0.54030340333092 -1.06001933501406 -2.1929 -0.9753 3211636 TimTec1_005727 CCn/1c(cs\c1=N\c2cc(OC)c(Cl)cc2OC)c3ccc(F)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E08 compound treatment -0.545 -0.556 -1.25 -0.222 -0.233 -0.55 -0.223 -0.21930340333092 -0.430250570942236 -1.2881 -0.8983 1668810 TimTec1_005728 N=C1OC23CCCCC3C(C#N)(C#N)C1(C#N)C(Cc4ccccc4)O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E09 compound treatment -0.75 -0.761 -1.72 0.333 0.322 0.76 0.491 0.49469659666908 0.970543502413782 0.0077 0.0036 1468867 TimTec1_005729 NS(=O)(=O)c1ccc(N=NN2CCCCCC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E10 compound treatment 0.571 0.56 1.26 -0.2 -0.211 -0.5 0.056 0.0596965966690804 0.117118541755704 0.5101 0.3749 1221615 TimTec1_005730 CCc1ccc2cc(cn2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E11 compound treatment 0.182 0.171 0.39 0.1 0.0894 0.21 0.362 0.36569659666908 0.717458858908283 0.758 0.9013 3211637 TimTec1_005731 CC1SC(N(C1=O)c2ccccc2)c3ccc(Br)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E12 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.16 0.16369659666908 0.321155773729129 0.1565 0.4844 1203111 TimTec1_005732 Cc1cc(C(=O)O)c(C#N)c(N)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E13 compound treatment 0.333 0.322 0.73 0.417 0.406 0.96 0.198 0.20169659666908 0.395707839257881 1.1993 0.949 3211638 TimTec1_005733 NC(=NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E14 compound treatment 0.077 0.0658 0.15 0.429 0.418 0.98 -0.098 -0.0943034033309196 -0.185013513281869 0.5471 0.5404 3085709 TimTec1_005734 Cc1nc2ccccc2c(=O)n1c3ccc4OC(F)(F)Oc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E15 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.181 -0.17730340333092 -0.347850919568353 -0.0939 -0.2306 3085711 TimTec1_005735 C/C(=C/C(=O)C1CC1)/C2CC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E16 compound treatment 0.182 0.171 0.39 0.111 0.1 0.24 0.01 0.0136965966690804 0.0268713045366885 0.3742 0.8269 1198283 TimTec1_005736 CC(C(=O)Nc1ccc2OCCOc2c1)n3nnc(n3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E17 compound treatment 0.273 0.262 0.59 -0.154 -0.165 -0.39 0.241 0.24469659666908 0.480069387093047 0.3944 0.462 1200453 TimTec1_005737 CC1=C(C(C2=C(CC(C)(C)CC2=O)N1)c3ccc4OCOc4c3)C(=O)Nc5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E18 compound treatment 0.133 0.122 0.27 0.1 0.0894 0.21 0.022 0.0256965966690804 0.0504140620720838 0.3091 0.8842 1488913 TimTec1_005738 CCCc1cc(O)nc(SCC(=O)N2c3ccccc3Sc4ccccc24)n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E19 compound treatment 0.083 0.0718 0.16 0.1 0.0894 0.21 0.129 0.13269659666908 0.260336983429358 0.3652 0.9823 1378082 TimTec1_005739 CCOC(=O)C1(CCN(CC1)C(=O)c2ccccc2O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E20 compound treatment 0.417 0.406 0.91 0.2 0.189 0.45 0.329 0.33269659666908 0.652716275685946 1.1622 0.9614 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E21 compound treatment 0.083 0.0718 0.16 0.111 0.1 0.24 -0.079 -0.0753034033309196 -0.147737480517493 0.1446 0.4486 1315806 TimTec1_005741 CC(=O)Oc1ccc(C)cc1n2nc3ccccc3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E22 compound treatment 0.214 0.203 0.46 0.2 0.189 0.45 0.22 0.22369659666908 0.438869561406106 0.7746 0.9999 3085715 TimTec1_005742 COc1ccccc1N/C=C/2\C(=O)NC(=O)N(C2=O)c3ccccc3OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E23 mock treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.041 -0.0373034033309196 -0.0731854149887414 -0.1896 -0.7804 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 E24 mock treatment -0.562 -0.573 -1.29 0.0 -0.0106 -0.02 0.953 0.95669659666908 1.8769396675265 0.3234 0.1419 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F01 compound treatment 0.375 0.364 0.82 0.571 0.56 1.32 0.419 0.42269659666908 0.829286957201411 1.7134 0.9734 1415787 TimTec1_005743 O=C(Cn1nnc(n1)c2ccc3OCOc3c2)N4CCOCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F02 compound treatment 0.231 0.22 0.5 0.364 0.353 0.83 0.412 0.41569659666908 0.81555368197243 1.237 0.9773 1291024 TimTec1_005744 Cc1[nH]c2ccccc2c1CCNC(=O)c3cc4cc(Br)ccc4oc3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F03 compound treatment -1.0 -1.01 -2.28 0.0 -0.0106 -0.02 0.148 0.15169659666908 0.297613016193734 -1.1585 -0.504 3085718 TimTec1_005745 FC(F)(F)c1nnc(S)n1/N=C/c2ccc(Cl)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F04 compound treatment -0.333 -0.344 -0.78 -0.4 -0.411 -0.97 -0.649 -0.64530340333092 -1.26601846344877 -1.7365 -0.9803 1647381 TimTec1_005746 CC1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(=O)NCc3ccco3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F05 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.005 -0.00130340333091962 -0.0025571423825556 0.088 0.4846 1416263 TimTec1_005747 Cc1c(NC(=O)C2CCCC2)c(=O)n(c3ccccc3)n1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F06 compound treatment -0.154 -0.165 -0.37 0.4 0.389 0.92 0.615 0.61869659666908 1.21381866361287 1.0148 0.6481 3211747 TimTec1_005748 Cc1cc(S)c2n(Cc3ccc(Cl)cc3Cl)nc[n+]2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F07 compound treatment 0.1 0.0888 0.2 0.5 0.489 1.15 0.455 0.45869659666908 0.899915229807597 1.2999 0.8813 1581088 TimTec1_005749 Fc1cccc(Cl)c1C2N3CCCCN23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F08 compound treatment -0.1 -0.111 -0.25 0.1 0.0894 0.21 0.352 0.35569659666908 0.697839894295454 0.3797 0.4926 1406168 TimTec1_005750 COC(=O)c1ccc(CSc2nnc3c4ccccc4n(C)c3n2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F09 compound treatment 0.154 0.143 0.32 -0.222 -0.233 -0.55 0.048 0.0516965966690804 0.10142337006544 -0.0715 -0.1112 3211748 TimTec1_005751 Cc1cc(C)c(c(C)c1)n2nnnc2SCC(=O)Nc3nn(nc3C(=O)N)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F10 compound treatment -0.25 -0.261 -0.59 -0.1 -0.111 -0.26 -0.278 -0.27430340333092 -0.538154876312798 -0.8008 -0.9545 3087784 TimTec1_005752 CC1(NC(C2C1C(=O)N(C2=O)c3ccccc3)c4cc(Br)ccc4O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F11 compound treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 -0.026 -0.0223034033309196 -0.0437569680694973 0.193 0.4749 3211749 TimTec1_005753 N#CCC1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F12 compound treatment 0.357 0.346 0.78 0.111 0.1 0.24 0.11 0.11369659666908 0.223060950664982 0.7152 0.8469 1605647 TimTec1_005754 COc1ccc(cc1OC)C2C(Oc3ccc(Cl)cc3C)C(=O)N2c4ccc(C)c(C)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F13 compound treatment 0.059 0.0478 0.11 0.143 0.132 0.31 0.233 0.23669659666908 0.464374215402784 0.5102 0.8959 3087785 TimTec1_005755 C[S+](C)c1c(O)n(c2ccccc2F)c(=O)[nH]c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F14 compound treatment 0.231 0.22 0.5 0.0 -0.0106 -0.02 -0.334 -0.33030340333092 -0.648021078144643 -0.1024 -0.1255 1201797 TimTec1_005756 Fc1cc(Cl)c(cc1F)C(=O)NC2C3CC4CC(C3)CC2C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F15 compound treatment 0.357 0.346 0.78 0.111 0.1 0.24 0.135 0.13869659666908 0.272108362197056 0.7435 0.8658 1326307 TimTec1_005757 CC(Sc1nc(N)cc(N)n1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F16 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 0.132 0.13569659666908 0.266222672813207 -0.011 -0.0296 1664927 TimTec1_005758 C=CCn1c2ccccc2c3nnc(SCc4ccc5nonc5c4)nc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F17 compound treatment -0.4 -0.411 -0.93 0.1 0.0894 0.21 0.138 0.14169659666908 0.277994051580905 -0.2531 -0.2556 3087786 TimTec1_005759 CC(Nc1nc(F)cc(=O)[nH]1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F18 compound treatment -0.692 -0.703 -1.58 -0.126 -0.137 -0.32 -0.403 -0.39930340333092 -0.783391933973165 -1.5529 -0.8642 3211750 TimTec1_005760 CCOC(=O)/C=C/1\NC(C)(C)Cc2cc(OC)c(O)cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F19 compound treatment 0.3 0.289 0.65 0.4 0.389 0.92 0.422 0.42569659666908 0.835172646585259 1.387 0.9905 3211751 TimTec1_005761 O=C(CSc1nnnn1c2ccccc2)NCCC3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F20 compound treatment -0.25 -0.261 -0.59 -0.556 -0.567 -1.33 -0.575 -0.57130340333092 -1.12083812531383 -1.7565 -0.9555 3087787 TimTec1_005762 CC1SC2(CCCCC2)N(C1=O)c3cc(C)cc(C)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F21 compound treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 -0.249 -0.24530340333092 -0.481259878935593 0.0186 0.0257 3211752 TimTec1_005763 CC(=O)NC(NCCC1(CC2CC3CC(C2)C1)C3)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F22 compound treatment 0.0 -0.0112 -0.03 -0.455 -0.466 -1.1 -0.683 -0.67930340333092 -1.33272294313239 -1.4163 -0.821 1523330 TimTec1_005764 O=C(Oc1ccc(cc1)N(C(=O)c2ccccc2)S(=O)(=O)c3cccs3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F23 mock treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 -0.083 -0.0793034033309196 -0.155585066362625 0.1415 0.3119 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 F24 mock treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 -0.127 -0.12330340333092 -0.241908510659074 -0.3193 -0.8506 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G01 compound treatment 0.25 0.239 0.54 -0.412 -0.423 -0.99 0.039 0.0426965966690804 0.0837663019138937 -0.2148 -0.1895 3087788 TimTec1_005765 Fc1ccccc1c2nnc3ccc(cn23)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G02 compound treatment -0.143 -0.154 -0.35 0.231 0.22 0.52 0.605 0.60869659666908 1.19419969900004 0.7882 0.5849 3211753 TimTec1_005766 CN1C(=O)N(C)C2(N=C3SCC(=O)N3NC12c4ccccc4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G03 compound treatment 0.083 0.0718 0.16 -0.182 -0.193 -0.45 0.507 0.51069659666908 1.00193384579431 0.4104 0.3692 1444799 TimTec1_005767 OC1=C(C(N(C1=O)c2cccnc2)c3ccccc3)C(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G04 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.252 0.25569659666908 0.50165024816716 0.3965 0.7282 1457617 TimTec1_005768 O=C(N1N=CCC1c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G05 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.284 0.28769659666908 0.564430934928214 0.5686 0.7902 1406350 TimTec1_005769 Clc1ccccc1C(=O)Nc2ccc3nc(SCC(=O)N4CCc5ccccc45)sc3c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G06 compound treatment 0.0 -0.0112 -0.03 -0.125 -0.136 -0.32 0.16 0.16369659666908 0.321155773729129 -0.0133 -0.0293 1302719 TimTec1_005770 COC(=O)c1ccccc1NCNc2ccccc2C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G07 compound treatment -0.167 -0.178 -0.4 -0.1 -0.111 -0.26 -0.189 -0.18530340333092 -0.363546091258616 -0.592 -0.985 1261268 TimTec1_005771 CCCC(=C1C(=O)NC(=O)NC1=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G08 compound treatment -1.769 -1.78 -4.01 -0.273 -0.284 -0.67 -1.927 -1.92330340333092 -3.77332214096837 -4.8804 -0.8796 1028239 TimTec1_005772 S=c1sscc1c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G09 compound treatment 0.063 0.0518 0.12 0.071 0.0604 0.14 0.445 0.44869659666908 0.880296265194767 0.6577 0.7314 3211754 TimTec1_005773 CCOC(=O)Cc1nc(C)cs1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G10 compound treatment 0.154 0.143 0.32 -1.687 -1.7 -3.99 0.121 0.12469659666908 0.244641811739095 -1.9786 -0.4929 1366551 TimTec1_005774 CCC1C(OC(=O)C(C)(C)C1=O)c2cccc(Br)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G11 compound treatment -0.231 -0.242 -0.55 -0.083 -0.0936 -0.22 0.105 0.10869659666908 0.213251468358568 -0.3191 -0.5098 3087789 TimTec1_005775 CC(=O)OC(C)(C)C#CCN1CCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G12 compound treatment 0.053 0.0418 0.09 -0.143 -0.154 -0.36 -0.21 -0.20630340333092 -0.404745916945558 -0.3878 -0.7043 3211755 TimTec1_005776 O=C/1Nc2ccccc2\C1=C/3\NC(=S)N(C3=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G13 compound treatment 0.0 -0.0112 -0.03 0.545 0.534 1.26 -0.168 -0.16430340333092 -0.322346265571675 0.5252 0.4046 3087790 TimTec1_005777 CCOC1=NOC2C3CCC(C3)C21 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G14 compound treatment 0.438 0.427 0.96 -0.167 -0.178 -0.42 0.402 0.40569659666908 0.795934717359601 0.7738 0.5877 3211756 TimTec1_005778 COc1ccc(cc1)C2OCC(C)(CO2)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G15 compound treatment 0.0 -0.0112 -0.03 -0.5 -0.511 -1.2 0.002 0.00569659666908038 0.011176132846425 -0.7016 -0.5839 3087791 TimTec1_005779 Nc1ccc(OC(F)(F)F)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G16 compound treatment 0.25 0.239 0.54 -0.091 -0.102 -0.24 -0.211 -0.20730340333092 -0.406707813406841 -0.062 -0.0866 1233416 TimTec1_005780 C(Sc1nnnn1c2ccc3OCOc3c2)C4CC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G17 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.243 -0.23930340333092 -0.469488500167895 -0.1642 -0.3187 1922264 TimTec1_005781 CC1(C)COC(O)(CC1=O)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G18 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 -0.138 -0.13430340333092 -0.263489371733187 -0.0886 -0.2984 1589793 TimTec1_005782 CCc1ccc(cc1)C2Nc3ccccc3C(=O)N2c4ccc(cc4)N(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G19 compound treatment -0.182 -0.193 -0.44 -0.154 -0.165 -0.39 0.117 0.12069659666908 0.236794225893963 -0.3382 -0.5377 3087792 TimTec1_005783 CSC1=NC2C(N1)N(C)C(=O)N2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G20 compound treatment -0.214 -0.225 -0.51 -0.308 -0.319 -0.75 -0.168 -0.16430340333092 -0.322346265571675 -0.9118 -0.949 1362774 TimTec1_005784 N=C1OC23CCCCC3C(C#N)(C#N)C1(C#N)C(O2)c4cccnc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G21 compound treatment -0.474 -0.485 -1.09 -2.429 -2.44 -5.74 0.306 0.30969659666908 0.607592657076439 -3.5941 -0.6119 3087793 TimTec1_005785 O=C(Oc1ccc(cc1)c2cnc3ccccc3n2)/C=C/c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G22 compound treatment 0.154 0.143 0.32 -0.263 -0.274 -0.64 -0.019 -0.0153034033309196 -0.0300236928405167 -0.203 -0.2819 1511555 TimTec1_005786 Clc1ccc2oc(=O)n(C(=O)NC3CCCCC3)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G23 mock treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 0.053 0.0566965966690804 0.111232852371855 0.1277 0.7232 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 G24 mock treatment 0.294 0.283 0.64 0.071 0.0604 0.14 0.03 0.0336965966690804 0.0661092337623473 0.4883 0.7438 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H01 compound treatment 0.176 0.165 0.37 -0.375 -0.386 -0.91 0.462 0.46569659666908 0.913648505036577 0.2183 0.1629 1788039 TimTec1_005787 Fc1ccccc1c2nnn(CC(=O)N3CCCCC3)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H02 compound treatment 0.071 0.0598 0.13 -0.222 -0.233 -0.55 0.008 0.0116965966690804 0.0229475116141226 -0.2248 -0.3986 1578958 TimTec1_005788 COc1ccc(Cl)cc1S(=O)(=O)N2CCN(CC2)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H03 compound treatment 0.32 0.309 0.7 0.121 0.11 0.26 0.301 0.30469659666908 0.597783174770024 0.897 0.9406 3087794 TimTec1_005789 COc1cc2CC(C)(C)N=C(NC(C)C(=O)O)c2cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H04 compound treatment 0.588 0.577 1.3 0.353 0.342 0.81 0.427 0.43069659666908 0.844982128891674 1.7036 0.9749 3087795 TimTec1_005790 NCCN1C(=O)S/C(=C/c2cccs2)/C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H05 compound treatment 0.357 0.346 0.78 -0.929 -0.94 -2.21 0.116 0.11969659666908 0.23483232943268 -0.6905 -0.2932 1701075 TimTec1_005791 CCn1c(=N)n(CC(=O)c2cccs2)c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H06 compound treatment 0.5 0.489 1.1 0.308 0.297 0.7 0.108 0.11169659666908 0.219137157742417 1.1666 0.8815 1332043 TimTec1_005792 COC(=O)NC1CSCC1OC(=O)CCCN2C(=O)c3ccccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H07 compound treatment 0.188 0.177 0.4 0.143 0.132 0.31 -0.175 -0.17130340333092 -0.336079540800655 0.2159 0.3555 3087798 TimTec1_005793 COc1nsc(SC)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H08 compound treatment -1.4 -1.41 -3.18 -1.0 -1.01 -2.38 -1.358 -1.35430340333092 -2.65700305449837 -4.7431 -0.9927 1015156 TimTec1_005794 COc1ccc(Cl)cc1NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H09 compound treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 0.009 0.0126965966690804 0.0249094080754055 0.2457 0.5754 1397048 TimTec1_005795 COc1cc2ccccc2cc1C(=O)NC(C)Cc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H10 compound treatment 0.0 -0.0112 -0.03 -0.333 -0.344 -0.81 -0.015 -0.0113034033309196 -0.022176106995385 -0.494 -0.6107 3087801 TimTec1_005796 CC1(C)CC(=O)C2=C(C1)N(C(=C(C#N)C2c3ccsc3)N)c4c(F)cccc4F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H11 compound treatment 0.389 0.378 0.85 0.294 0.283 0.67 0.421 0.42469659666908 0.833210750123977 1.3577 0.9944 1338227 TimTec1_005797 COc1ccc(NC(=O)c2cnn(c2NC(=O)c3ccccc3F)c4ccccc4)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H12 compound treatment -1.143 -1.15 -2.6 -0.867 -0.878 -2.06 -0.445 -0.44130340333092 -0.865791585347049 -3.1938 -0.9306 1493728 TimTec1_005798 C1Oc2ccc(cc2O1)c3cc4ccccn4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H13 compound treatment -1.667 -1.68 -3.78 0.133 0.122 0.29 0.168 0.17169659666908 0.336850945419393 -1.8232 -0.4787 1440128 TimTec1_005799 COc1cc(NC(=O)NC2(CC2)c3ccccc3)c(OC)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H14 compound treatment 0.267 0.256 0.58 -0.2 -0.211 -0.5 0.082 0.0856965966690804 0.16812784974906 0.144 0.1849 1272978 TimTec1_005800 Cc1cc(NS(=O)(=O)c2ccccc2)cc(c1O)S(=O)(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H15 compound treatment 0.15 0.139 0.31 0.321 0.31 0.73 -0.081 -0.0773034033309196 -0.151661273440059 0.5147 0.6364 3211757 TimTec1_005801 Cc1cc(Cl)nc(NN)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H16 compound treatment -0.357 -0.368 -0.83 -0.071 -0.0816 -0.19 -0.332 -0.32830340333092 -0.644097285222077 -0.9618 -0.9007 1520603 TimTec1_005802 Cn1c2ccc(Br)cc2c3nnc(SCc4ccc5nonc5c4)nc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H17 compound treatment -0.143 -0.154 -0.35 -0.429 -0.44 -1.03 -0.631 -0.62730340333092 -1.23070432714568 -1.5082 -0.9171 1486800 TimTec1_005803 CN(C)CP(=O)(O)CCn1c2ccccc2c3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H18 compound treatment 0.433 0.422 0.95 0.538 0.527 1.24 0.668 0.67169659666908 1.31779917606086 2.0261 0.991 1194716 TimTec1_005804 OC(=O)C1Sc2c(sc(=O)n2Cc3ccccc3)C4C1C(=O)Oc5ccccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H19 compound treatment 0.474 0.463 1.04 0.333 0.322 0.76 0.045 0.0486965966690804 0.0955376806815914 1.0954 0.8469 1203354 TimTec1_005805 Nc1nnc(CCCn2c(=O)oc3ccccc23)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H20 compound treatment -1.05 -1.06 -2.39 -0.714 -0.725 -1.7 -0.643 -0.63930340333092 -1.25424708468107 -3.0893 -0.9673 3087859 TimTec1_005806 CC/N=C\1/S/C(=C/c2ccc(o2)c3ccc(F)cc3)/C(=O)N1CC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H21 compound treatment -1.429 -1.44 -3.25 -1.071 -1.08 -2.54 -1.358 -1.35430340333092 -2.65700305449837 -4.8772 -0.9941 1544104 TimTec1_005807 CN(C)c1ccc(cc1)C2OC(=O)C(C)(C)C(=O)C2(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H22 compound treatment 0.0 -0.0112 -0.03 -0.267 -0.278 -0.65 0.404 0.40769659666908 0.799858510282167 0.0702 0.068 3211853 TimTec1_005808 CCCn1c2ccccc2c3nnc(SCC(=O)NCc4ccc5OCOc5c4)nc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H23 mock treatment 0.063 0.0518 0.12 0.0 -0.0106 -0.02 0.098 0.10169659666908 0.199518193129587 0.1683 0.7236 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 H24 mock treatment 0.071 0.0598 0.13 0.067 0.0564 0.13 -0.054 -0.0503034033309196 -0.0986900689854196 0.0975 0.4569 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I01 compound treatment 0.154 0.143 0.32 0.2 0.189 0.45 0.036 0.0396965966690804 0.0778806125300449 0.4881 0.8791 1315061 TimTec1_005809 CCOC1(C)N(Nc2ccccc2C(=O)CC)c3ccccc3C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I02 compound treatment -0.059 -0.0702 -0.16 -0.333 -0.344 -0.81 -0.102 -0.0983034033309196 -0.192861099127001 -0.6693 -0.7913 1011005 TimTec1_005810 OC(=O)CSc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I03 compound treatment 0.364 0.353 0.8 0.1 0.0894 0.21 0.436 0.43969659666908 0.862639197043221 1.0787 0.9049 3211854 TimTec1_005811 CC1(C)OC(=O)N(Nc2ccccc2)C1(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I04 compound treatment -1.182 -1.19 -2.69 -1.0 -1.01 -2.38 -0.893 -0.88930340333092 -1.74472120000181 -3.9327 -0.9853 3087863 TimTec1_005812 Cc1c(Cl)cccc1NN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I05 compound treatment -1.0 -1.01 -2.28 -0.077 -0.0876 -0.21 0.419 0.42269659666908 0.829286957201411 -0.9561 -0.3928 1462704 TimTec1_005813 CC(C)(C)NC(=O)CSc1nc2ccc(cc2s1)N3C(=O)c4ccccc4C3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I06 compound treatment 0.0 -0.0112 -0.03 0.222 0.211 0.5 0.086 0.0896965966690804 0.175975435594192 0.3742 0.7085 1663326 TimTec1_005814 Cc1cc(C)n2nc(nc2n1)S(=O)(=O)Nc3ccccc3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I07 compound treatment -0.25 -0.261 -0.59 -0.333 -0.344 -0.81 -0.319 -0.31530340333092 -0.618592631225399 -1.1637 -0.9897 3211855 TimTec1_005815 C1C/C(=C\c2nc3ccccc3[nH]2)/C(=C1)N4CCOCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I08 compound treatment 0.0 -0.0112 -0.03 -0.091 -0.102 -0.24 0.189 0.19269659666908 0.378050771106335 0.0658 0.1468 1375813 TimTec1_005816 CN(C)c1ccc(cc1)C2N(Cc3ccccc3)C(=O)C(=C2C(=O)c4ccc(Cl)cc4)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I09 compound treatment 0.0 -0.0112 -0.03 0.222 0.211 0.5 0.185 0.18869659666908 0.370203185261203 0.4863 0.7838 3087867 TimTec1_005817 COC(=O)c1c(CSC(=N)N)nc2n(Cc3ccccc3)c4ccccc4n12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I10 compound treatment -0.231 -0.242 -0.55 0.1 0.0894 0.21 0.07 0.0736965966690804 0.144585092213665 -0.1102 -0.1829 3211856 TimTec1_005818 CC1=C(OC(=O)c2ccccc2)C(C)(C)C(OC1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I11 compound treatment 0.364 0.353 0.8 0.333 0.322 0.76 0.615 0.61869659666908 1.21381866361287 1.5979 0.9758 3087868 TimTec1_005819 COC(=O)c1ccc(/N=C/2\SC(CC(=O)N2C)C(=O)O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I12 compound treatment -0.222 -0.233 -0.53 0.273 0.262 0.62 0.515 0.51869659666908 1.01762901748457 0.6405 0.4923 3211857 TimTec1_005820 COc1ccc(/C=N/c2nnc(c3ccccc3)c(n2)c4ccccc4)c(C(=O)O)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I13 compound treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 -0.025 -0.0213034033309196 -0.0417950716082144 -0.1454 -0.7595 3087871 TimTec1_005821 CC1CN(CN2C(=O)/C(=N\c3ccc4ccccc4c3)/c5ccccc25)CC(C)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I14 compound treatment 0.133 0.122 0.27 -0.077 -0.0876 -0.21 0.074 0.0776965966690804 0.152432678058797 0.1276 0.3397 1190190 TimTec1_005822 CC(=O)OC1c2ccccc2NC(c3ccccc3)C1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I15 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.438 0.44169659666908 0.866562989965787 0.7082 0.7466 1442650 TimTec1_005823 COC(=O)C1=C(C)NC(=C(C#N)C1c2cccs2)SCC(=O)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I16 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.078 -0.0743034033309196 -0.14577558405621 0.0053 0.023 3087873 TimTec1_005824 SC1=C(C#N)C2(CCCCC2)C(C(=N)N1)c3nc(cs3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I17 compound treatment 0.273 0.262 0.59 0.308 0.297 0.7 0.154 0.15769659666908 0.309384394961432 0.9233 0.9556 1201213 TimTec1_005825 OC(=O)c1ccc(N=NN2CCCC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I18 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.221 0.22469659666908 0.440831457867389 0.3336 0.7094 3211858 TimTec1_005826 CSc1ccc(cc1)S(=O)(=O)Nc2ccc(N3CCOCC3)c(Cl)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I19 compound treatment 0.333 0.322 0.73 0.111 0.1 0.24 0.27 0.27369659666908 0.536964384470253 0.8652 0.9274 1656330 TimTec1_005827 CC(C)(CN1CCN(CC1)C(c2ccccc2)c3ccccc3)NS(=O)(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I20 compound treatment 0.385 0.374 0.84 0.0 -0.0106 -0.02 0.103 0.10669659666908 0.209327675436002 0.593 0.6827 1594685 TimTec1_005828 CC1C(C#N)(C#N)C2(C#N)C(OC1(C)OC2=N)c3ccncc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I21 compound treatment 0.182 0.171 0.39 -0.111 -0.122 -0.29 -0.093 -0.0893034033309196 -0.175204030975454 -0.044 -0.0861 3211859 TimTec1_005829 O=C/1N(CN2CCN(CC2)c3ccccc3)c4ccccc4\C1=N\c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I22 compound treatment 0.273 0.262 0.59 -0.1 -0.111 -0.26 -0.156 -0.15230340333092 -0.298803508036279 0.018 0.0254 1426903 TimTec1_005830 Nc1c(C#N)c(c(C#N)c2nc3ccccc3n12)c4cccc(O)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I23 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.055 -0.0513034033309196 -0.100651965446703 -0.087 -0.8156 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 I24 mock treatment 0.222 0.211 0.48 0.0 -0.0106 -0.02 0.255 0.25869659666908 0.507535937551009 0.553 0.7949 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J01 compound treatment -0.231 -0.242 -0.55 0.077 0.0664 0.16 -0.062 -0.0583034033309196 -0.114385240675683 -0.291 -0.5024 1380440 TimTec1_005831 CC(C)(CO)NC1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J02 compound treatment 0.462 0.451 1.02 0.583 0.572 1.35 0.531 0.53469659666908 1.0490193608651 1.9698 0.9916 1328534 TimTec1_005832 Clc1ccc(Cl)c(c1)S(=O)(=O)NCCC2(CC3CC4CC(C3)C2)C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J03 compound treatment 0.0 -0.0112 -0.03 -0.3 -0.311 -0.73 0.315 0.31869659666908 0.625249725227985 -0.0754 -0.0784 3211860 TimTec1_005833 FC(F)(F)C1=CC(=NCCN1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J04 compound treatment -0.818 -0.829 -1.87 -0.9 -0.911 -2.14 -1.014 -1.01030340333092 -1.98211067181704 -3.4602 -0.9984 1159735 TimTec1_005834 CN(C)P1(=O)Nc2ccccc2S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J05 compound treatment -0.067 -0.0782 -0.18 0.0 -0.0106 -0.02 -0.056 -0.0523034033309196 -0.102613861907986 -0.1753 -0.8536 1421447 TimTec1_005835 CC(C)(O)C1(C)NCCc2ccccc21 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J06 compound treatment -0.571 -0.582 -1.31 -0.096 -0.107 -0.25 -0.028 -0.0243034033309196 -0.0476807609920632 -0.9299 -0.6956 1178221 TimTec1_005836 CC1CC2(CC(C)(C)C1)NN(C(=S)N2)c3ccc(C)c(C)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J07 compound treatment -0.3 -0.311 -0.7 -0.333 -0.344 -0.81 -0.09 -0.0863034033309196 -0.169318341591605 -0.9694 -0.8947 1709992 TimTec1_005837 CC1(C)CC(CC(C)(C)N1)NCc2ccco2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J08 compound treatment -0.667 -0.678 -1.53 0.222 0.211 0.5 0.318 0.32169659666908 0.631135414611834 -0.231 -0.1338 1603180 TimTec1_005838 O=C(NC1CCCCC1)C2CC(=O)OC32CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J09 compound treatment 0.091 0.0798 0.18 -0.556 -0.567 -1.33 -0.019 -0.0153034033309196 -0.0300236928405167 -0.683 -0.5077 1526847 TimTec1_005839 Cc1ccc2c3C(C4=C(CCCC4=O)Nc3ccc2n1)c5ccccc5C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J10 compound treatment -0.176 -0.187 -0.42 -0.4 -0.411 -0.97 -2.099 -2.09530340333092 -4.11076833230903 -3.1746 -0.7481 3211861 TimTec1_005840 CCc1nc2sc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(N)c2cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J11 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 0.043 0.0466965966690804 0.0916138877590255 -0.0944 -0.3791 1564041 TimTec1_005841 CCN(C(=O)Cn1nnc(n1)c2ccc3OCOc3c2)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J12 compound treatment 0.467 0.456 1.03 0.1 0.0894 0.21 0.111 0.11469659666908 0.225022847126265 0.8446 0.7874 3087925 TimTec1_005842 FC(F)(F)c1nnc2SCC(=Nn12)c3ccc(Cl)cc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J13 compound treatment 0.4 0.389 0.88 0.063 0.0524 0.12 0.412 0.41569659666908 0.81555368197243 1.0481 0.8708 3211862 TimTec1_005843 CCN1C(=O)C2NN=C(C2C1=O)C(=O)c3nc(Cl)ccc3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J14 compound treatment 0.6 0.589 1.33 0.417 0.406 0.96 0.236 0.23969659666908 0.470259904786633 1.5898 0.9341 1209557 TimTec1_005844 COc1ccc(cc1)C(=O)Nc2cc(C)c(O)c(c2C)S(=O)(=O)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J15 compound treatment -0.727 -0.738 -1.66 -0.5 -0.511 -1.2 -0.224 -0.22030340333092 -0.432212467403519 -1.9037 -0.9077 3211863 TimTec1_005845 Sc1nc(SCCOc2ccccc2)nc3ccccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J16 compound treatment -0.25 -0.261 -0.59 -0.364 -0.375 -0.88 -0.365 -0.36130340333092 -0.708839868444414 -1.2579 -0.9866 3087928 TimTec1_005846 CC(C)(C)C(=O)/C=C/1\NCCN\C1=C/C(=O)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J17 compound treatment -0.7 -0.711 -1.6 -0.4 -0.411 -0.97 -1.005 -1.00130340333092 -1.96445360366549 -2.6173 -0.9647 1272266 TimTec1_005847 OC(=O)C(Cc1ccco1)P(=O)(O)CN2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J18 compound treatment -0.312 -0.323 -0.73 0.0 -0.0106 -0.02 0.262 0.26569659666908 0.521269212779989 -0.134 -0.1495 1688384 TimTec1_005848 O=C(Nc1ccccc1)c2cccc(c2)S(=O)(=O)NCC3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J19 compound treatment 0.167 0.156 0.35 0.417 0.406 0.96 0.379 0.38269659666908 0.750811098750093 1.1883 0.9391 1696945 TimTec1_005849 COc1cccc(c1)C(=O)Nc2cccc(C)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J20 compound treatment 0.083 0.0718 0.16 -0.556 -0.567 -1.33 -0.122 -0.11830340333092 -0.232099028352659 -0.8101 -0.5945 3087931 TimTec1_005850 Cc1cccn2cc(cc12)c3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J21 compound treatment 0.0 -0.0112 -0.03 0.333 0.322 0.76 -0.097 -0.0933034033309196 -0.183051616820586 0.3177 0.4069 1142933 TimTec1_005851 Cc1ccc(cc1)C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J22 compound treatment 0.412 0.401 0.9 0.375 0.364 0.86 -0.133 -0.12930340333092 -0.253679889426772 0.8701 0.6846 3211864 TimTec1_005852 COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c(=O)oc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J23 mock treatment 0.182 0.171 0.39 -0.1 -0.111 -0.26 0.14 0.14369659666908 0.281917844503471 0.2349 0.4321 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 J24 mock treatment -0.056 -0.0672 -0.15 -0.1 -0.111 -0.26 -0.152 -0.14830340333092 -0.290955922191148 -0.4056 -0.9689 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K01 compound treatment 0.2 0.189 0.43 0.438 0.427 1.01 0.472 0.47569659666908 0.933267469649406 1.3651 0.9504 1683560 TimTec1_005853 CCn1c(nc2ccccc12)C(O)c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K02 compound treatment -1.187 -1.2 -2.7 -0.083 -0.0936 -0.22 0.331 0.33469659666908 0.656640068608512 -1.3073 -0.4689 3088026 TimTec1_005854 O=C1CSC2=NCN(CN12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K03 compound treatment -0.25 -0.261 -0.59 -0.083 -0.0936 -0.22 -0.377 -0.37330340333092 -0.732382625979809 -0.8898 -0.922 3087964 TimTec1_005855 CCOC(=O)C1=C(C)NC(=NC1c2ccc(OC(=O)C)c(OC)c2)SC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K04 compound treatment 0.286 0.275 0.62 -1.545 -1.56 -3.66 0.474 0.47769659666908 0.937191262571972 -1.2141 -0.3172 3087966 TimTec1_005856 CC(=O)NCCOc1cccc2cccnc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K05 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.297 0.30069659666908 0.589935588924892 0.4197 0.6855 1264565 TimTec1_005857 Cn1c(SCc2ccc(F)c3ccccc23)nc4ccccc4c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K06 compound treatment 0.143 0.132 0.3 0.107 0.0964 0.23 0.3 0.30369659666908 0.595821278308741 0.6465 0.9191 3211865 TimTec1_005858 Clc1ccc(/N=C/2\C(=O)N(CN3CCc4ccccc4C3)c5ccccc25)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K07 compound treatment 0.167 0.156 0.35 0.467 0.456 1.07 0.367 0.37069659666908 0.727268341214698 1.2426 0.9248 1638757 TimTec1_005859 CCN(CC)P1(=O)COc2ccccc2OC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K08 compound treatment 0.077 0.0658 0.15 0.231 0.22 0.52 -0.244 -0.24030340333092 -0.471450396629178 0.1128 0.1575 3211945 TimTec1_005860 CCC1CCC2(CC1)SCC(=O)N2c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K09 compound treatment 0.133 0.122 0.27 0.231 0.22 0.52 0.319 0.32269659666908 0.633097311073117 0.8234 0.9539 1385466 TimTec1_005861 COc1ccc(cc1)N(C)C(=O)C2COc3ccccc3O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K10 compound treatment 0.118 0.107 0.24 0.529 0.518 1.22 0.194 0.19769659666908 0.387860253412749 1.0671 0.8194 1301245 TimTec1_005862 Cc1ccc(NS(=O)(=O)c2c(C)ccc3nsnc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K11 compound treatment -1.267 -1.28 -2.88 -1.0 -1.01 -2.38 -1.279 -1.27530340333092 -2.50201323405702 -4.4805 -0.9966 3087971 TimTec1_005863 CN(C)/C=N\c1ccc2nonc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K12 compound treatment -0.25 -0.261 -0.59 -0.429 -0.44 -1.03 -0.563 -0.55930340333092 -1.09729536777844 -1.5705 -0.9702 1432844 TimTec1_005864 CCOC(=O)c1c(CN2CCCC2)n(C)c3cc(Br)c(OC)cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K13 compound treatment 0.286 0.275 0.62 0.412 0.401 0.94 -0.02 -0.0163034033309196 -0.0319855893017997 0.8844 0.7828 3211946 TimTec1_005865 CSC1=NC2(CC(Oc3cc(O)ccc32)c4ccccc4)CC(C)(C)N1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K14 compound treatment -0.471 -0.482 -1.09 -0.615 -0.626 -1.47 0.295 0.29869659666908 0.586011796002326 -1.1388 -0.5928 3087973 TimTec1_005866 CC(=O)N1C(=O)/C(=C\c2cccnc2)/NC1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K15 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 -0.573 -0.56930340333092 -1.11691433239126 -0.8911 -0.7506 1685221 TimTec1_005867 CCOC(=O)c1c(NC(=O)CSc2nccn2C)sc3CC(C)CCc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K16 compound treatment -0.214 -0.225 -0.51 0.133 0.122 0.29 0.144 0.14769659666908 0.289765430348602 0.0405 0.0622 3087975 TimTec1_005868 Oc1ccccc1c2cc(nn2Cc3ccc(Cl)cc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K17 compound treatment 0.214 0.203 0.46 -0.167 -0.178 -0.42 -0.76 -0.75630340333092 -1.48378897065117 -0.8339 -0.5186 1551420 TimTec1_005869 COC(=O)c1ccc(N=NN2CCCCCC2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K18 compound treatment 0.4 0.389 0.88 0.158 0.147 0.35 0.558 0.56169659666908 1.10199056531974 1.3425 0.9258 1545682 TimTec1_005870 COc1ccc(cc1)C2CC(=O)Oc3ccc(cc23)C(C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K19 compound treatment 0.143 0.132 0.3 0.615 0.604 1.42 0.402 0.40569659666908 0.795934717359601 1.452 0.8766 1253632 TimTec1_005871 O=C(N(Cc1ccccc1)c2ccccn2)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K20 compound treatment 0.167 0.156 0.35 -0.125 -0.136 -0.32 -0.002 0.00169659666908038 0.00332854700129322 0.0206 0.0433 3211947 TimTec1_005872 COc1nc(OC)nc(n1)n2cnc(NC(=O)Nc3cccc(Cl)c3)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K21 compound treatment 0.071 0.0598 0.13 0.231 0.22 0.52 0.349 0.35269659666908 0.691954204911605 0.7767 0.8876 1118061 TimTec1_005873 Sc1nc2-c3ccccc3CC(C4CCCCC4)c2c(=O)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K22 compound treatment -0.176 -0.187 -0.42 0.067 0.0564 0.13 -0.603 -0.59930340333092 -1.17577122622975 -0.8458 -0.6733 3211948 TimTec1_005874 CCC(C#N)C1(CC2CC3CC(C2)C1)C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K23 mock treatment 0.125 0.114 0.26 -0.143 -0.154 -0.36 -0.135 -0.13130340333092 -0.257603682349338 -0.2092 -0.4081 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 K24 mock treatment 0.125 0.114 0.26 -0.071 -0.0816 -0.19 0.112 0.11569659666908 0.226984743587548 0.1684 0.4288 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L01 compound treatment 0.529 0.518 1.17 0.133 0.122 0.29 0.275 0.27869659666908 0.546773866776668 1.1558 0.8752 3087980 TimTec1_005875 COC(=O)c1ccc(cc1)C2OCC(C)(C)CO2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L02 compound treatment 0.208 0.197 0.44 0.632 0.621 1.46 -0.205 -0.20130340333092 -0.394936434639143 0.8721 0.5527 1135137 TimTec1_005876 CCOc1ccc(CCNS(=O)(=O)c2c(C)cc(C)cc2C)cc1OCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L03 compound treatment -0.059 -0.0702 -0.16 0.412 0.401 0.94 0.457 0.46069659666908 0.903839022730162 0.9757 0.741 3211949 TimTec1_005877 COc1ccc(CN/2C(=O)CC(S\C2=N/c3ccccc3)C(=O)N)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L04 compound treatment 0.267 0.256 0.58 0.0 -0.0106 -0.02 -0.058 -0.0543034033309196 -0.106537654830551 0.257 0.4379 1515423 TimTec1_005878 CCOc1nc(Cl)nc(n1)N2CCCCC2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L05 compound treatment 0.0 -0.0112 -0.03 -0.333 -0.344 -0.81 -0.08 -0.0763034033309196 -0.149699376978776 -0.5676 -0.6902 3088028 TimTec1_005879 COc1ccc(cc1)C(=O)NC(N2CCCCC2c3cccnc3)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L06 compound treatment 0.25 0.239 0.54 -0.154 -0.165 -0.39 -0.13 -0.12630340333092 -0.247794200042923 -0.0558 -0.0788 1732675 TimTec1_005880 CCOc1ccc(CC(=O)Nc2ccccc2)cc1OCC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L07 compound treatment 0.478 0.467 1.05 -0.143 -0.154 -0.36 -0.319 -0.31530340333092 -0.618592631225399 0.0418 0.0328 1230635 TimTec1_005881 Cc1ccc2c3C(C4=C(CCCC4=O)Nc3ccc2n1)c5ccc(O)cc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L08 compound treatment -0.214 -0.225 -0.51 0.071 0.0604 0.14 0.443 0.44669659666908 0.876372472272201 0.295 0.2885 1233176 TimTec1_005882 CCNC(=O)C1CC(=O)OC21CCCCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L09 compound treatment 0.357 0.346 0.78 0.357 0.346 0.81 0.421 0.42469659666908 0.833210750123977 1.4016 0.9996 1157682 TimTec1_005883 COCc1cc(C)nc(SCC(=O)N2CCCCC2)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L10 compound treatment 0.214 0.203 0.46 0.533 0.522 1.23 0.229 0.23269659666908 0.456526629557652 1.2371 0.891 3088032 TimTec1_005884 CC(=O)ON1C(C)(C)C=C(C(=O)N)C1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L11 compound treatment 0.4 0.389 0.88 0.429 0.418 0.98 0.46 0.46369659666908 0.909724712114011 1.5995 0.9988 3211950 TimTec1_005885 COc1ccccc1n2c(S)nnc2Cc3ccc(Cl)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L12 compound treatment -0.357 -0.368 -0.83 -0.286 -0.297 -0.7 -0.237 -0.23330340333092 -0.457717121400197 -1.1462 -0.974 1274328 TimTec1_005886 COc1ccccc1C2C3=C(CCCC3=O)Nc4ccc5ncccc5c24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L13 compound treatment -0.647 -0.658 -1.48 -0.867 -0.878 -2.06 -0.474 -0.47030340333092 -0.922686582724254 -2.5812 -0.9544 3211951 TimTec1_005887 COC(=O)C1=CN(CC2(CC3CC4CC(C3)C2)C4)C=C(C1c5ccc(F)cc5)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L14 compound treatment -0.875 -0.886 -2.0 0.474 0.463 1.09 0.154 0.15769659666908 0.309384394961432 -0.3452 -0.1503 1513069 TimTec1_005888 CC(C)c1c(NC(=O)c2ccc(Cl)cc2)cc(C)c(O)c1S(=O)(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L15 compound treatment 0.111 0.0998 0.23 -1.125 -1.14 -2.67 -0.07 -0.0663034033309196 -0.130080412365947 -1.4875 -0.5542 1273520 TimTec1_005889 CCn1c(SCCn2c(=S)n(C)c3ccccc23)nc4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L16 compound treatment 0.714 0.703 1.58 0.4 0.389 0.92 0.544 0.54769659666908 1.07452401486178 2.0639 0.9726 1715744 TimTec1_005890 C(N1CCCC1)c2cc3ccccc3c4COCc42 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L17 compound treatment -0.214 -0.225 -0.51 -0.125 -0.136 -0.32 -0.812 -0.80830340333092 -1.58580758663789 -1.3927 -0.8215 1402014 TimTec1_005891 Cc1nc2cccc(C(=O)Oc3ccc(cc3)C(C)(C)C)c2o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L18 compound treatment 0.263 0.252 0.57 0.0 -0.0106 -0.02 -0.497 -0.49330340333092 -0.967810201333762 -0.2454 -0.2187 1594146 TimTec1_005892 O=C(Nc1ccccc1)c2cccc(c2)S(=O)(=O)NCCC3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L19 compound treatment 0.278 0.267 0.6 0.143 0.132 0.31 0.054 0.0576965966690804 0.113194748833138 0.5924 0.8627 3088038 TimTec1_005893 CCc1nnc(NC(=O)CSc2nnc(c3cccs3)n2CC=C)s1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L20 compound treatment -0.812 -0.823 -1.86 -0.857 -0.868 -2.04 -0.542 -0.53830340333092 -1.05609554209149 -2.8593 -0.9681 3211952 TimTec1_005894 CCN(CC)c1ccc(C=C2C(=O)OC(OC2=O)c3ccccc3)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L21 compound treatment -1.286 -1.3 -2.92 -1.357 -1.37 -3.22 -1.175 -1.17130340333092 -2.29797600208359 -4.8723 -0.9908 3088039 TimTec1_005895 OC(=O)/C(=C/C(=O)c1ccccc1)/Nc2ccc(OC(F)(F)F)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L22 compound treatment -0.071 -0.0822 -0.19 0.25 0.239 0.56 0.171 0.17469659666908 0.342736634803242 0.4161 0.6076 1788194 TimTec1_005896 CCOC(=O)c1c(C)c(NC(=O)C)c(C)n1C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L23 mock treatment -0.071 -0.0822 -0.19 -0.062 -0.0726 -0.17 0.01 0.0136965966690804 0.0268713045366885 -0.19 -0.75 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 L24 mock treatment -0.2 -0.211 -0.48 0.071 0.0604 0.14 0.23 0.23369659666908 0.458488526018935 0.072 0.1064 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M01 compound treatment 0.167 0.156 0.35 0.063 0.0524 0.12 0.433 0.43669659666908 0.856753507659372 0.7686 0.8228 1430182 TimTec1_005897 Cc1cc(NC(=O)c2cccc(c2)S(=O)(=O)Nc3ccc(C)cc3)no1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M02 compound treatment 0.308 0.297 0.67 0.25 0.239 0.56 0.322 0.32569659666908 0.638983000456966 1.0804 0.9975 1516860 TimTec1_005898 CCN1C2OC3OC4C(OC3OC2N(CC)S1(=O)=O)N(CC)S(=O)(=O)N4CC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M03 compound treatment 0.154 0.143 0.32 0.333 0.322 0.76 0.259 0.26269659666908 0.51538352339614 0.9213 0.948 1315988 TimTec1_005899 Clc1ccccc1NCn2nc(c3ccccc3)n(CC=C)c2=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M04 compound treatment 0.0 -0.0112 -0.03 -0.036 -0.0466 -0.11 -0.081 -0.0773034033309196 -0.151661273440059 -0.1654 -0.8759 3088042 TimTec1_005900 CCC(=O)NC(Nc1sc(C)c(CC)c1C#N)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M05 compound treatment 0.0 -0.0112 -0.03 -0.067 -0.0776 -0.18 -0.249 -0.24530340333092 -0.481259878935593 -0.3978 -0.7719 3211953 TimTec1_005901 CC(C)C1C(=C(N)Oc2n[nH]c(C)c12)C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M06 compound treatment 0.538 0.527 1.19 0.2 0.189 0.45 0.148 0.15169659666908 0.297613016193734 1.1147 0.8556 1171314 TimTec1_005902 COc1ccc(OC)c(CNc2ccc3n(C)c(C)nc3c2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M07 compound treatment 0.538 0.527 1.19 0.083 0.0724 0.17 0.39 0.39369659666908 0.772391959824206 1.2299 0.862 3088045 TimTec1_005903 CCOC(=O)C1=C(C)NC(=NC1c2ccccc2)SCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M08 compound treatment 0.2 0.189 0.43 0.25 0.239 0.56 0.414 0.41769659666908 0.819477474894996 1.044 0.9652 1705094 TimTec1_005904 OC(=O)Cc1c(Sc2ccccc2)c3ccccc3n1Cc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M09 compound treatment 0.154 0.143 0.32 -0.083 -0.0936 -0.22 0.072 0.0756965966690804 0.148508885136231 0.1445 0.3463 3211954 TimTec1_005905 CN(C)c1ccc(/C=C/2\C(=O)N(N=C2C(=O)Nc3ccccc3)c4ccccc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M10 compound treatment 0.214 0.203 0.46 0.167 0.156 0.37 0.197 0.20069659666908 0.393745942796598 0.7037 0.9958 1621165 TimTec1_005906 O1c2ccccc2N=C(c3ccccc3)c4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M11 compound treatment 0.2 0.189 0.43 0.25 0.239 0.56 0.379 0.38269659666908 0.750811098750093 1.0044 0.9746 1640716 TimTec1_005907 CCN(CC)C(=O)c1cn(nc1C2(CC3CC4CC(C3)C2)C4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M12 compound treatment 0.6 0.589 1.33 0.167 0.156 0.37 0.482 0.48569659666908 0.952886434262236 1.5289 0.9129 3211955 TimTec1_005908 OC(=O)C1CC(=O)N(CCc2ccccc2)/C(=N/CCc3ccccc3)/S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M13 compound treatment -0.143 -0.154 -0.35 -0.25 -0.261 -0.61 -0.28 -0.27630340333092 -0.542078669235364 -0.8675 -0.9758 3088114 TimTec1_005909 CCCN1C(=O)/C(=C/C=C\2/Sc3ccccc3N2CCO)/SC1=S 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M14 compound treatment 0.133 0.122 0.27 0.182 0.171 0.4 0.022 0.0256965966690804 0.0504140620720838 0.4205 0.8573 1416853 TimTec1_005910 CCCCC(=O)Nc1ccc(cc1)c2csc(n2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M15 compound treatment 0.2 0.189 0.43 0.083 0.0724 0.17 -0.071 -0.0673034033309196 -0.13204230882723 0.2679 0.5614 3088116 TimTec1_005911 FC(F)(F)c1cccc(/N=C/2\C(=O)N(CN3CCc4ccccc4C3)c5ccccc25)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M16 compound treatment 0.231 0.22 0.5 0.069 0.0584 0.14 0.305 0.30869659666908 0.605630760615156 0.7151 0.9001 1117685 TimTec1_005912 CN(C)c1ccc(cc1)C2OC(COc3ccccc3)CN(O2)C(=O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M17 compound treatment 0.385 0.374 0.84 0.286 0.275 0.65 0.177 0.18069659666908 0.354508013570939 1.0652 0.9507 1411622 TimTec1_005913 O=C(N(c1ccccc1)c2ccccc2)c3ccccc3C(=O)N4CCCCC4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M18 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.068 -0.0643034033309196 -0.126156619443381 -0.1017 -0.7765 1119974 TimTec1_005914 COc1ccc(cc1)c2nc(SCc3ccccc3C#N)[nH]c(=O)c2C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M19 compound treatment 0.143 0.132 0.3 0.083 0.0724 0.17 -0.007 -0.00330340333091962 -0.00648093530512148 0.2662 0.777 1518985 TimTec1_005915 CC(C1C(=C(N)Oc2c1c(=O)oc3ccccc23)C#N)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M20 compound treatment 0.333 0.322 0.73 0.333 0.322 0.76 0.316 0.31969659666908 0.627211621689268 1.2188 0.9969 3088119 TimTec1_005916 FC(F)(F)c1ccc(cc1)C(=O)Nc2cccc3ccccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M21 compound treatment 0.625 0.614 1.38 0.25 0.239 0.56 0.03 0.0336965966690804 0.0661092337623473 1.1622 0.7772 1232476 TimTec1_005917 CC1CN(C(=O)C)c2ccccc2NC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M22 compound treatment 0.2 0.189 0.43 0.182 0.171 0.4 0.205 0.20869659666908 0.409441114486862 0.7149 0.9997 1452888 TimTec1_005918 O=C1N(C(=O)c2cccc3cccc1c23)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M23 mock treatment 0.067 0.0558 0.13 -0.071 -0.0816 -0.19 0.103 0.10669659666908 0.209327675436002 0.0827 0.2662 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 M24 mock treatment 0.067 0.0558 0.13 0.385 0.374 0.88 0.29 0.29369659666908 0.576202313695911 0.9139 0.8621 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N01 compound treatment 0.143 0.132 0.3 0.167 0.156 0.37 -0.178 -0.17430340333092 -0.341965230184504 0.1866 0.3197 1241281 TimTec1_005919 COc1cc(NC(=O)c2cc3ccccc3cc2OCC(=O)NC(C)(C)C)c(OC)cc1Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N02 compound treatment 0.143 0.132 0.3 0.364 0.353 0.83 -0.071 -0.0673034033309196 -0.13204230882723 0.5753 0.6445 3088122 TimTec1_005920 CCn/1cccc\c1=N/P2(=S)OCCO2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N03 compound treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 0.132 0.13569659666908 0.266222672813207 0.4501 0.7489 1595949 TimTec1_005921 OC1=C(C(N(CCc2ccccc2)C1=O)c3ccccc3)C(=O)c4cccs4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N04 compound treatment -0.455 -0.466 -1.05 -0.2 -0.211 -0.5 -0.693 -0.68930340333092 -1.35234190774522 -1.6735 -0.9387 1572095 TimTec1_005922 COCc1cc(C)nc2[nH]nc(N)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N05 compound treatment 0.273 0.262 0.59 0.182 0.171 0.4 -0.062 -0.0583034033309196 -0.114385240675683 0.5075 0.7011 3212011 TimTec1_005923 O=C(NCCOc1ccccc1)/C=C/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N06 compound treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 0.08 0.0836965966690804 0.164204056826494 0.3262 0.7139 3212012 TimTec1_005924 CCOC(=O)c1cn(nc1N)C2CC(=O)C3OCC2O3.CCOC(=O)c1cn(nc1N)C2CC(O)(O)C3OCC2O3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N07 compound treatment 0.083 0.0718 0.16 0.2 0.189 0.45 0.285 0.28869659666908 0.566392831389497 0.6777 0.9176 3088126 TimTec1_005925 NC[C@@H]1CCCN2CCCC[C@H]12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N08 compound treatment -0.333 -0.344 -0.78 0.0 -0.0106 -0.02 0.035 0.0386965966690804 0.075918716068762 -0.4184 -0.5365 1354761 TimTec1_005926 CCC(C)NCc1ccc(o1)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N09 compound treatment 0.538 0.527 1.19 0.333 0.322 0.76 0.22 0.22369659666908 0.438869561406106 1.3769 0.933 1518220 TimTec1_005927 CSC1=NC(=C(C(=O)Nc2ccccc2)C3(CCCCC3)C1C(=O)N)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N10 compound treatment 0.0 -0.0112 -0.03 -0.182 -0.193 -0.45 -0.055 -0.0513034033309196 -0.100651965446703 -0.3342 -0.7191 3212013 TimTec1_005928 OC1(O)CC(C2COC1O2)n3nc(c4ccco4)n(CC=C)c3=S.C=CCn1c(nn(C2CC(=O)C3OCC2O3)c1=S)c4ccco4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N11 compound treatment 0.182 0.171 0.39 0.467 0.456 1.07 0.559 0.56269659666908 1.10395246178102 1.4796 0.9321 3088130 TimTec1_005929 Cc1cc2CC(C)(C)N/C(=C/C(=O)N)/c2cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N12 compound treatment -0.5 -0.511 -1.15 -0.182 -0.193 -0.45 -0.64 -0.63630340333092 -1.24836139529722 -1.6475 -0.9371 1138138 TimTec1_005930 CCOC(=O)c1[nH]c(C)c(CNc2ccccc2)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N13 compound treatment -0.136 -0.147 -0.33 0.0 -0.0106 -0.02 0.258 0.26169659666908 0.513421626934857 0.0905 0.148 1675612 TimTec1_005931 COc1nonc1n2nnc(C(=O)c3ccccc3)c2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N14 compound treatment -0.154 -0.165 -0.37 -0.154 -0.165 -0.39 0.398 0.40169659666908 0.788087131514469 0.0165 0.0173 1140939 TimTec1_005932 CCCc1c(C)[nH]c2nc3ccccc3n2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N15 compound treatment 0.25 0.239 0.54 -0.6 -0.611 -1.44 0.093 0.0966965966690804 0.189708710823172 -0.409 -0.2646 3088132 TimTec1_005933 Clc1ccccc1c2nnc3cccc(Cl)n23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N16 compound treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 0.181 0.18469659666908 0.362355599416071 0.3039 0.742 1219341 TimTec1_005934 CCN(C(=O)c1c(C)c(Cl)c(C)nc1Oc2ccc(F)cc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N17 compound treatment 0.182 0.171 0.39 0.273 0.262 0.62 0.289 0.29269659666908 0.574240417234628 0.9103 0.9821 1518508 TimTec1_005935 CC(=O)N(CC1(CC2CC3CC(C2)C1)C3)C4CC(=O)N(C4=O)c5cccc(Cl)c5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N18 compound treatment 0.125 0.114 0.26 0.0 -0.0106 -0.02 0.094 0.0976965966690804 0.191670607284455 0.2444 0.7609 3088204 TimTec1_005936 Cn1nc(cc1Cl)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N19 compound treatment -0.364 -0.375 -0.85 -0.111 -0.122 -0.29 -0.286 -0.28230340333092 -0.553850048003061 -0.9731 -0.9263 3088206 TimTec1_005937 Cc1ccc(N/C(=C/C(=O)c2ccccc2)/C(=O)O)cc1Br 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N20 compound treatment -0.286 -0.297 -0.67 -1.2 -1.21 -2.85 -0.535 -0.53130340333092 -1.04236226686251 -2.6328 -0.8477 3088207 TimTec1_005938 CC(C)(C)C1(C)OC(=O)C(=Cc2ccc(Br)o2)C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N21 compound treatment -0.846 -0.857 -1.93 -0.9 -0.911 -2.14 -1.269 -1.26530340333092 -2.48239426944419 -3.7855 -0.9947 3212014 TimTec1_005939 COCCN1C=C(C(C(=C1)C(=O)OC)c2cccs2)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N22 compound treatment 0.182 0.171 0.39 -1.154 -1.16 -2.74 -0.085 -0.0813034033309196 -0.159508859285191 -1.4515 -0.5238 3212015 TimTec1_005940 CN/1CCC\C1=C\C=C\2/SC(=S)NC2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N23 mock treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.092 -0.0883034033309196 -0.173242134514171 0.0069 0.0252 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 N24 mock treatment -0.174 -0.185 -0.42 -0.167 -0.178 -0.42 0.128 0.13169659666908 0.258375086968075 -0.333 -0.5166 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O01 compound treatment 0.533 0.522 1.18 -0.077 -0.0876 -0.21 0.538 0.54169659666908 1.06275263609408 1.1737 0.7342 1199249 TimTec1_005941 CCCn1c2ccccc2c3nnc(SCC(=O)NC(C)c4ccccc4)nc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O02 compound treatment 0.462 0.451 1.02 0.182 0.171 0.4 0.192 0.19569659666908 0.383936460490183 1.0412 0.8986 1786664 TimTec1_005942 CC(C)c1cc(=O)n2nc(N)[nH]c2n1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O03 compound treatment 0.455 0.444 1.0 0.833 0.822 1.93 0.444 0.44769659666908 0.878334368733484 2.2017 0.9375 3212016 TimTec1_005943 Fc1ccccc1COc2ccccc2/C=C\3/SC(=N)NC3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O04 compound treatment 0.455 0.444 1.0 0.3 0.289 0.68 0.439 0.44269659666908 0.868524886427069 1.4721 0.9883 1724360 TimTec1_005944 c1c(nc2nc(c3ccccc3)c(nn12)c4ccccc4)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O05 compound treatment 0.091 0.0798 0.18 0.111 0.1 0.24 0.297 0.30069659666908 0.589935588924892 0.5809 0.8795 3088212 TimTec1_005945 O=C(CSC1=NC(CC(=O)N1)c2ccccc2)Nc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O06 compound treatment -0.409 -0.42 -0.95 -0.032 -0.0426 -0.1 -0.377 -0.37330340333092 -0.732382625979809 -1.0275 -0.8552 1025381 TimTec1_005946 COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O07 compound treatment -0.8 -0.811 -1.83 -0.8 -0.811 -1.91 -1.237 -1.23330340333092 -2.41961358268314 -3.5535 -0.9919 1512733 TimTec1_005947 COc1ccc(cc1)C2=C(C)C(c3cccs3)c4ccccc4O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O08 compound treatment 0.833 0.822 1.85 0.333 0.322 0.76 0.269 0.27269659666908 0.53500248800897 1.8163 0.8766 3088214 TimTec1_005948 COC(=O)c1ccc(cc1)C2OCCCO2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O09 compound treatment -0.3 -0.311 -0.7 -0.333 -0.344 -0.81 -0.461 -0.45730340333092 -0.897181928727576 -1.3896 -0.9951 3212017 TimTec1_005949 CCN(CC)N=Nc1n[nH]c2nc(C)cc(C)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O10 compound treatment 0.583 0.572 1.29 -0.182 -0.193 -0.45 0.055 0.0586965966690804 0.115156645294421 0.5491 0.4005 1112286 TimTec1_005950 CC(=O)Nc1ccc(Cl)cc1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O11 compound treatment 0.091 0.0798 0.18 0.2 0.189 0.45 0.031 0.0346965966690804 0.0680711302236302 0.4005 0.8251 3212018 TimTec1_005951 C1C(=CC(=NN=C1c2ccccc2)c3ccccc3)c4c[nH]c5ccccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O12 compound treatment 0.421 0.41 0.92 0.182 0.171 0.4 -0.11 -0.10630340333092 -0.208556270817264 0.6457 0.6274 3212019 TimTec1_005952 COc1cc(OC)c(/C=C/2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O13 compound treatment -0.8 -0.811 -1.83 0.333 0.322 0.76 0.375 0.37869659666908 0.742963512904961 -0.1888 -0.0893 1583863 TimTec1_005953 CCOC(=O)C1(CCN(Cc2cccc(c2)C(=O)O)CC1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O14 compound treatment -0.077 -0.0882 -0.2 0.3 0.289 0.68 -1.079 -1.07530340333092 -2.10963394180043 -0.9397 -0.4222 3212020 TimTec1_005954 COC(=O)c1c(NC(NC(=O)C)(C(F)(F)F)C(F)(F)F)sc2CN(C)CCc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O15 compound treatment -0.25 -0.261 -0.59 0.091 0.0804 0.19 -0.71 -0.70630340333092 -1.38569414758703 -1.0307 -0.6792 1330742 TimTec1_005955 COc1ccc(cc1)C(=O)c2sc3nc(cc(c4cccs4)c3c2N)c5cccs5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O16 compound treatment -0.75 -0.761 -1.72 -0.6 -0.611 -1.44 -1.265 -1.26130340333092 -2.47454668359906 -3.2485 -0.9737 1008206 TimTec1_005956 NNc1ccc(Br)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O17 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.061 -0.0573034033309196 -0.1124233442144 -0.2122 -0.8243 3212021 TimTec1_005957 C/N=C\1/S/C(=C\c2sccc2C)/C(=O)N1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O18 compound treatment -0.407 -0.418 -0.94 0.19 0.179 0.42 -0.146 -0.14230340333092 -0.27918454342345 -0.4617 -0.4316 1627835 TimTec1_005958 OC(C(=O)NN1CCCCC1)(c2ccsc2)c3ccsc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O19 compound treatment -0.059 -0.0702 -0.16 0.3 0.289 0.68 0.341 0.34469659666908 0.676259033221342 0.6922 0.7117 3088220 TimTec1_005959 C/C(=N/O)/C1CCCCCCCCCCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O20 compound treatment 0.364 0.353 0.8 0.0 -0.0106 -0.02 -0.107 -0.10330340333092 -0.202670581433415 0.3278 0.3992 3212022 TimTec1_005960 Fc1cccc(C(=O)N2CCCCC2)c1F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O21 compound treatment 0.0 -0.0112 -0.03 0.222 0.211 0.5 0.061 0.0646965966690804 0.126928024062118 0.3459 0.673 1373583 TimTec1_005961 Clc1ccc(cc1)C2(CC(=O)N3CCCCC3)C(=O)c4ccccc4C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O22 compound treatment -0.345 -0.356 -0.8 -1.263 -1.27 -3.0 0.189 0.19269659666908 0.378050771106335 -1.975 -0.6321 1018702 TimTec1_005962 Oc1ccccc1C(=O)N2CCOCC2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O23 mock treatment -0.167 -0.178 -0.4 0.2 0.189 0.45 -0.02 -0.0163034033309196 -0.0319855893017997 0.0069 0.0115 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 O24 mock treatment 0.067 0.0558 0.13 0.143 0.132 0.31 0.208 0.21169659666908 0.41532680387071 0.4923 0.9215 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P01 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 0.171 0.17469659666908 0.342736634803242 0.3694 0.7844 1707498 TimTec1_005963 COc1ccc(C(=O)c2ccccc2)c(OCC(=O)NC3(CC4CC5CC(C4)C3)C5)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P02 compound treatment -0.176 -0.187 -0.42 0.429 0.418 0.98 0.875 0.87869659666908 1.72391174354643 1.32 0.6504 3088297 TimTec1_005964 CC1(C)COP(=S)(OC1)N(C2=NCCC2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P03 compound treatment 0.0 -0.0112 -0.03 0.077 0.0664 0.16 0.157 0.16069659666908 0.315270084345281 0.2577 0.7305 3212023 TimTec1_005965 CCC1CC(O)C(C)C(C)S1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P04 compound treatment -0.167 -0.178 -0.4 -0.091 -0.102 -0.24 -0.116 -0.11230340333092 -0.220327649584962 -0.497 -0.962 3088299 TimTec1_005966 Oc1c(Cl)cc(Cl)cc1C(O)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P05 compound treatment -0.111 -0.122 -0.28 -0.077 -0.0876 -0.21 -1.558 -1.55430340333092 -3.04938234675496 -2.0385 -0.6643 1497087 TimTec1_005967 COc1ccccc1n2c(CSc3ccccn3)nc4ccccc4c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P06 compound treatment 0.286 0.275 0.62 0.167 0.156 0.37 0.24 0.24369659666908 0.478107490631765 0.8461 0.9785 3088301 TimTec1_005968 FC(F)(F)c1ccc(cc1)C(=O)NCCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P07 compound treatment 0.308 0.297 0.67 0.5 0.489 1.15 0.198 0.20169659666908 0.395707839257881 1.2795 0.921 3212024 TimTec1_005969 Brc1cccc(CSCC(=O)Nc2ccc3ccccc3c2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P08 compound treatment 0.333 0.322 0.73 0.071 0.0604 0.14 0.628 0.63169659666908 1.23932331760955 1.2164 0.8429 3212086 TimTec1_005970 Cc1cc(Cl)ccc1OC2C(N(C2=O)c3cccc(c3)C(F)(F)F)c4ccc5OCOc5c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P09 compound treatment 0.077 0.0658 0.15 0.25 0.239 0.56 -0.388 -0.38430340333092 -0.753963487053921 -0.0245 -0.0257 1275002 TimTec1_005971 CC(NC(=O)NC1(CC1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P10 compound treatment 0.714 0.703 1.58 0.647 0.636 1.5 0.769 0.77269659666908 1.51595071865044 2.6543 0.9997 1579554 TimTec1_005972 COc1ccc(cc1OC)C2SCC(=O)N2CCN3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P11 compound treatment 0.143 0.132 0.3 0.385 0.374 0.88 0.254 0.25769659666908 0.505574041089726 0.972 0.9186 3088305 TimTec1_005973 CNc1nc(cc(n1)C(F)(F)F)c2cccs2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P12 compound treatment 0.2 0.189 0.43 0.214 0.203 0.48 0.277 0.28069659666908 0.550697659699233 0.84 0.9945 1420064 TimTec1_005974 Fc1ccccc1c2nnn(CC(=O)NCc3ccc4OCOc4c3)n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P13 compound treatment 0.438 0.427 0.96 0.368 0.357 0.84 1.721 1.72469659666908 2.52134072335552 2.4966 0.8832 1669226 TimTec1_005975 CCOC(=O)C1=C(N)CC(NC1c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P14 compound treatment 0.438 0.427 0.96 -0.867 -0.878 -2.06 0.347 0.35069659666908 0.688030411989039 -0.2392 -0.1006 3088307 TimTec1_005976 COc1cc(ccc1n2cnnn2)n3cnnn3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P15 compound treatment 0.143 0.132 0.3 0.357 0.346 0.81 0.038 0.0416965966690804 0.0818044054526108 0.6893 0.7911 1638981 TimTec1_005977 COc1ccc(NC(=O)C2(CCCCC2)N(C(=O)Cn3nnnc3N)c4ccc(OC)cc4)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P16 compound treatment -0.316 -0.327 -0.74 -0.571 -0.582 -1.37 -0.679 -0.67530340333092 -1.32487535728726 -1.9806 -0.9698 1387660 TimTec1_005978 CN(C)c1ccc(cc1)C(N2C(CC2=O)c3ccco3)C(=O)Nc4c(C)cccc4C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P17 compound treatment -0.167 -0.178 -0.4 -0.357 -0.368 -0.86 -0.657 -0.65330340333092 -1.28171363513903 -1.4711 -0.9209 1166206 TimTec1_005979 Cc1cc(C)n2nc(nc2n1)S(=O)(=O)N(CC=C)CC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P18 compound treatment 0.133 0.122 0.27 -0.154 -0.165 -0.39 -0.064 -0.0603034033309196 -0.118309033598249 -0.1333 -0.2725 3088310 TimTec1_005980 Cc1ccccc1CSc2nnc3c4ccccc4n(CC=C)c3n2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P19 compound treatment 0.214 0.203 0.46 0.154 0.143 0.34 0.471 0.47469659666908 0.931305573188123 0.9964 0.9134 3212087 TimTec1_005981 CC(=O)NC(NCC1(CC2CC3CC(C2)C1)C3)(C(F)(F)F)C(F)(F)F 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P20 compound treatment -0.077 -0.0882 -0.2 -0.667 -0.678 -1.59 0.232 0.23569659666908 0.462412318941501 -0.7681 -0.4595 3212088 TimTec1_005982 Brc1ccc2nc(oc(=O)c2c1)c3ccc4C(=O)N(C5CCCCC5)C(=O)c4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P21 compound treatment 0.357 0.346 0.78 -0.1 -0.111 -0.26 -0.174 -0.17030340333092 -0.334117644339372 0.107 0.1206 1700737 TimTec1_005983 Cc1ccc(cc1S(=O)(=O)NCc2ccccn2)c3nnc(Nc4ccccc4)c5ccccc35 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P22 compound treatment 0.143 0.132 0.3 0.222 0.211 0.5 0.162 0.16569659666908 0.325079566651695 0.6464 0.973 3212089 TimTec1_005984 CN1CCC(CC1)OC(=O)c2cc3cc(Br)ccc3oc2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P23 mock treatment 0.0 -0.0112 -0.03 0.071 0.0604 0.14 0.027 0.0306965966690804 0.0602235443784985 0.1023 0.654 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2079 P24 mock treatment 0.125 0.114 0.26 0.286 0.275 0.65 0.022 0.0256965966690804 0.0504140620720838 0.5513 0.7891 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A01 compound treatment -1.0 -1.01 -2.28 -0.833 -0.844 -1.98 -2.149 -2.14530340333092 -4.20886315537318 -4.8917 -0.9441 1001670 ACon1_000001 COc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A02 compound treatment 0.067 0.0558 0.13 0.0 -0.0106 -0.02 -0.2 -0.19630340333092 -0.385126952332729 -0.1641 -0.4042 1023904 ACon1_000002 Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A03 compound treatment -1.357 -1.37 -3.08 -0.714 -0.725 -1.7 -1.192 -1.18830340333092 -2.3313282419254 -4.1106 -0.9729 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A04 compound treatment -0.25 -0.261 -0.59 -0.143 -0.154 -0.36 -0.439 -0.43530340333092 -0.854020206579351 -1.0415 -0.9483 1039 ACon1_000004 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A05 compound treatment -0.333 -0.344 -0.78 -0.455 -0.466 -1.1 -0.296 -0.29230340333092 -0.573469012615891 -1.4113 -0.967 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A06 compound treatment 0.467 0.456 1.03 0.154 0.143 0.34 0.163 0.16669659666908 0.327041463112978 0.9768 0.8646 3551992 ACon1_000006 C/C/1=C\CCC2=CC(C\C(=C\C3OC(=O)C(=C)C3CC1)\C)OC2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A07 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.055 -0.0513034033309196 -0.100651965446703 -0.2228 -0.7957 3189572 ACon1_000007 CN1Cc2c3OCOc3ccc2[C@H]4[C@@H](O)Cc5cc6OCOc6cc5[C@H]41 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A08 compound treatment 0.2 0.189 0.43 0.167 0.156 0.37 0.338 0.34169659666908 0.670373343837493 0.8452 0.9658 1116885 ACon1_000008 CCC(C)C1NC(=O)C(=C1O)C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A09 compound treatment -0.437 -0.448 -1.01 -0.667 -0.678 -1.59 -1.322 -1.31830340333092 -2.58637478189219 -2.9968 -0.936 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A10 compound treatment 0.063 0.0518 0.12 0.083 0.0724 0.17 -0.07 -0.0663034033309196 -0.130080412365947 0.0907 0.3716 3559847 ACon1_000010 OC[C@H]1O[C@@H](OCCC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A11 compound treatment -0.067 -0.0782 -0.18 -0.071 -0.0816 -0.19 0.043 0.0466965966690804 0.0916138877590255 -0.1596 -0.578 3559600 ACon1_000011 COc1ccc2oc(c(O)c(=O)c2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A12 compound treatment -0.231 -0.242 -0.55 -0.308 -0.319 -0.75 -0.443 -0.43930340333092 -0.861867792424483 -1.2455 -0.9839 3557478 ACon1_000012 CC(=CCc1c(O)ccc2C(=O)CC(Oc12)c3ccc(O)c(O)c3)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A13 mock treatment 0.0 -0.0112 -0.03 -0.429 -0.44 -1.03 0.139 0.14269659666908 0.279955948042188 -0.45 -0.4199 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A14 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.014 0.0176965966690804 0.0347188903818202 -0.0089 -0.1788 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A15 compound treatment 0.0 -0.0112 -0.03 0.077 0.0664 0.16 -0.564 -0.56030340333092 -1.09925726423972 -0.559 -0.5033 1138815 ACon1_000013 COc1cccc2OC(CC(=O)c12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A16 compound treatment 0.25 0.239 0.54 0.133 0.122 0.29 0.588 0.59169659666908 1.16084745915823 1.1473 0.8747 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A17 compound treatment 0.0 -0.0112 -0.03 -0.182 -0.193 -0.45 -0.487 -0.48330340333092 -0.948191236720932 -0.8235 -0.7835 1527185 ACon1_000015 COc1ccccc1c2cc(=O)c3ccccc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A18 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.205 0.20869659666908 0.409441114486862 0.3433 0.7447 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A19 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.149 0.15269659666908 0.299574912655017 0.2799 0.7628 3559667 ACon1_000017 CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@@](C2)([C@H]31)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A20 compound treatment 0.077 0.0658 0.15 0.1 0.0894 0.21 0.199 0.20269659666908 0.397669735719164 0.4367 0.9219 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A21 compound treatment -0.56 -0.571 -1.29 -0.091 -0.102 -0.24 -0.395 -0.39130340333092 -0.767696762282902 -1.3245 -0.8726 1530 ACon1_000019 COc1ccc2c3CCN=C(C)c3[nH]c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A22 compound treatment -0.324 -0.335 -0.76 -1.083 -1.09 -2.57 -0.013 -0.00930340333091962 -0.0182523140728191 -1.932 -0.7205 3559224 ACon1_000020 CC(=O)c1ccc2OC(Cc2c1)C(=C)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A23 compound treatment 0.0 -0.0112 -0.03 -0.167 -0.178 -0.42 -0.35 -0.34630340333092 -0.67941142152517 -0.648 -0.8121 3554786 ACon1_000021 COc1cc(/C=C/2\Oc3cc(O)ccc3C2=O)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 A24 compound treatment 0.389 0.378 0.85 0.091 0.0804 0.19 0.013 0.0166965966690804 0.0327569939205373 0.6198 0.71 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B01 compound treatment -0.739 -0.75 -1.69 -1.733 -1.74 -4.1 -2.044 -2.04030340333092 -4.00286402693847 -5.6555 -0.9464 3557968 ACon1_000023 CC(=CCc1c(O)c(CC=C(C)C)c2occ(c3ccc(O)cc3)c(=O)c2c1O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B02 compound treatment -0.231 -0.242 -0.55 -0.308 -0.319 -0.75 -0.956 -0.95230340333092 -1.86832067706263 -1.8265 -0.8757 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B03 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.051 0.0546965966690804 0.107309059449289 0.1411 0.7203 3552206 ACon1_000025 C[C@@]1(CO)C(O)CC[C@@]2(C)[C@H](CCC3=CCOC3=O)C(=C)CC[C@H]12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B04 compound treatment -0.667 -0.678 -1.53 -1.083 -1.09 -2.57 -0.855 -0.85130340333092 -1.67016913447305 -3.3321 -0.9723 3554785 ACon1_000026 COc1c2occ(COC(=O)C)c2c(C=O)c3c(C)cccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B05 compound treatment 0.2 0.189 0.43 -0.1 -0.111 -0.26 0.252 0.25569659666908 0.50165024816716 0.3852 0.5444 3557493 ACon1_000027 CC1(C)CCCC2(C3CCC4CC3(CC4(O)CO)CCC12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B06 compound treatment 0.333 0.322 0.73 0.111 0.1 0.24 0.033 0.0366965966690804 0.0719949231461961 0.5968 0.7788 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B07 compound treatment -0.182 -0.193 -0.44 0.0 -0.0106 -0.02 -0.082 -0.0783034033309196 -0.153623169901342 -0.3545 -0.7666 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B08 compound treatment -0.286 -0.297 -0.67 -0.4 -0.411 -0.97 -0.162 -0.15830340333092 -0.310574886803977 -1.1237 -0.9243 3557557 ACon1_000030 C/C(=C/CC\C(=C\CC\C(=C\CC/C(=C\CO)/CO)\C)\C)/CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B09 compound treatment 0.333 0.322 0.73 -0.2 -0.211 -0.5 -1.304 -1.30030340333092 -2.55106064558909 -1.3401 -0.4967 3554854 ACon1_000031 COc1cc(C)cc(C(=O)O)c1C2=C(O)C(=O)c3c(O)cccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B10 compound treatment 0.5 0.489 1.1 -0.077 -0.0876 -0.21 -0.465 -0.46130340333092 -0.905029514572708 -0.0053 -0.0037 3553850 ACon1_000032 CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C3COC(=O)[C@@]32O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B11 compound treatment -0.154 -0.165 -0.37 0.1 0.0894 0.21 -0.297 -0.29330340333092 -0.575430909077174 -0.4257 -0.5938 2060482 ACon1_000033 CC(C)c1cc2CCC3C(C)(C)CCC[C@]3(C(=O)O)c2c(O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B12 compound treatment -0.143 -0.154 -0.35 -0.083 -0.0936 -0.22 -0.137 -0.13330340333092 -0.261527475271904 -0.4787 -0.9821 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B13 mock treatment -0.062 -0.0732 -0.16 -0.143 -0.154 -0.36 -0.129 -0.12530340333092 -0.24583230358164 -0.4458 -0.9543 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B14 mock treatment -0.417 -0.428 -0.97 -0.231 -0.242 -0.57 -0.321 -0.31730340333092 -0.622516424147964 -1.2447 -0.9714 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B15 compound treatment -1.067 -1.08 -2.43 -1.273 -1.28 -3.02 -2.689 -2.68530340333092 -5.26828724446596 -6.1881 -0.9461 3559345 ACon1_000035 CC(=CCc1cc(cc(O)c1O)c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B16 compound treatment -0.077 -0.0882 -0.2 -0.167 -0.178 -0.42 -0.285 -0.28130340333092 -0.551888151541779 -0.6746 -0.9367 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B17 compound treatment -0.2 -0.211 -0.48 -0.2 -0.211 -0.5 -0.259 -0.25530340333092 -0.500878843548422 -0.85 -0.9998 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B18 compound treatment 0.389 0.378 0.85 0.083 0.0724 0.17 0.622 0.62569659666908 1.22755193884185 1.2988 0.8637 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B19 compound treatment -0.077 -0.0882 -0.2 -0.111 -0.122 -0.29 -0.262 -0.25830340333092 -0.506764532932271 -0.5725 -0.931 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B20 compound treatment 0.385 0.374 0.84 0.0 -0.0106 -0.02 0.09 0.0936965966690804 0.183823021439324 0.5782 0.6702 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B21 compound treatment -0.917 -0.928 -2.09 -0.222 -0.233 -0.55 -0.003 6.9659666908038E-4 0.00136665054001028 -1.523 -0.7043 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B22 compound treatment -0.818 -0.829 -1.87 0.417 0.406 0.96 0.011 0.0146965966690804 0.0288332009979714 -0.5104 -0.2431 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B23 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 -0.129 -0.12530340333092 -0.24583230358164 -0.4425 -0.7993 3559546 ACon1_000043 CC12CCC=C(CO)C2CC3C(C1)OC(=O)C3=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 B24 compound treatment 0.444 0.433 0.98 -0.308 -0.319 -0.75 -1.179 -1.17530340333092 -2.30582358792873 -1.2007 -0.4594 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C01 compound treatment -0.923 -0.934 -2.11 -0.417 -0.428 -1.01 -0.565 -0.56130340333092 -1.101219160701 -2.4322 -0.9426 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C02 compound treatment -0.214 -0.225 -0.51 -0.083 -0.0936 -0.22 -0.105 -0.10130340333092 -0.19874678851085 -0.5349 -0.9099 3559748 ACon1_000046 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C03 compound treatment 0.077 0.0658 0.15 0.545 0.534 1.26 -0.281 -0.27730340333092 -0.544040565696647 0.4974 0.361 831758 ACon1_000047 Oc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C04 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.09 -0.0863034033309196 -0.169318341591605 -0.0082 -0.0332 1054577 ACon1_000048 COc1cc(cc(OC)c1OC)c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C05 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 -0.2 -0.19630340333092 -0.385126952332729 -0.5229 -0.8327 3558524 ACon1_000049 COc1c(O)c2c(=O)c(O)c(oc2c(OC)c1OC)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C06 compound treatment -0.294 -0.305 -0.69 -0.16 -0.171 -0.4 -0.205 -0.20130340333092 -0.394936434639143 -0.8568 -0.9639 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C07 compound treatment -0.3 -0.311 -0.7 -0.6 -0.611 -1.44 -0.755 -0.75130340333092 -1.47397948834476 -2.0853 -0.959 3559455 ACon1_000051 COc1cc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C08 compound treatment 0.417 0.406 0.91 0.3 0.289 0.68 0.642 0.64569659666908 1.26678986806751 1.6526 0.9696 3559354 ACon1_000052 CC(CCC1(C)C(C)CCC2(C)C1CC(=O)C=C2C)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C09 compound treatment 0.273 0.262 0.59 0.0 -0.0106 -0.02 0.04 0.0436965966690804 0.0857281983751767 0.3759 0.6297 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C10 compound treatment -0.174 -0.185 -0.42 0.667 0.656 1.54 -0.179 -0.17530340333092 -0.343927126645787 0.452 0.2763 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C11 mock treatment 0.176 0.165 0.37 -0.133 -0.144 -0.34 -0.049 -0.0453034033309196 -0.0888805866790049 -0.0318 -0.0624 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C12 mock treatment -0.214 -0.225 -0.51 0.231 0.22 0.52 0.251 0.25469659666908 0.499688351705877 0.2948 0.3347 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C13 compound treatment -0.385 -0.396 -0.89 -0.273 -0.284 -0.67 -0.525 -0.52130340333092 -1.02274330224968 -1.4912 -0.9857 1016235 ACon1_000055 O=c1cc(oc2ccccc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C14 compound treatment 0.538 0.527 1.19 0.364 0.353 0.83 0.612 0.61569659666908 1.20793297422902 1.863 0.9873 3553953 ACon1_000056 CC12CC3(CC2C1CC34)CC(O)C5C(CO)(CO)CC(=O)CC45C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C15 mock treatment -0.615 -0.626 -1.41 0.1 0.0894 0.21 -0.002 0.00169659666908038 0.00332854700129322 -0.6915 -0.4846 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C16 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.008 0.0116965966690804 0.0229475116141226 -0.0157 -0.3712 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C17 compound treatment 0.083 0.0718 0.16 -0.1 -0.111 -0.26 0.057 0.0606965966690804 0.119080438216987 0.012 0.0366 1134 ACon1_000057 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C18 compound treatment -0.409 -0.42 -0.95 -0.15 -0.161 -0.38 -0.354 -0.35030340333092 -0.687259007370301 -1.1617 -0.9447 3557809 ACon1_000058 COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C19 compound treatment -0.667 -0.678 -1.53 -0.818 -0.829 -1.95 -1.943 -1.93930340333092 -3.80471248434889 -4.2046 -0.9261 3559685 ACon1_000059 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc2ccc(O)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C20 compound treatment 0.0 -0.0112 -0.03 0.333 0.322 0.76 0.399 0.40269659666908 0.790049027975752 0.8795 0.8028 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C21 compound treatment -0.182 -0.193 -0.44 -0.222 -0.233 -0.55 -0.267 -0.26330340333092 -0.516574015238686 -0.8655 -0.9956 297849 ACon1_000061 COc1ccc2c(c1)[nH]c3c(C)nccc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C22 compound treatment -0.5 -0.511 -1.15 -0.545 -0.556 -1.31 -0.931 -0.92730340333092 -1.81927326553056 -2.4702 -0.9806 3559835 ACon1_000062 COc1cc2ccc(=O)oc2c(CC=C(C)C)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C23 compound treatment -0.647 -0.658 -1.48 -0.312 -0.323 -0.76 0.243 0.24669659666908 0.483993180015613 -1.0152 -0.5851 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 C24 compound treatment -0.714 -0.725 -1.63 -0.4 -0.411 -0.97 -1.046 -1.04230340333092 -2.0448913585781 -2.682 -0.9611 3557563 ACon1_000064 CC(=CC(O)C/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D01 compound treatment -1.857 -1.87 -4.21 -3.0 -3.01 -7.08 -2.916 -2.91230340333092 -5.71363774117719 -9.819 -0.9793 4614 ACon1_000065 CCCCCCC/C=C\[C@H](O)C#CC#C[C@@H](O)C=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D02 compound treatment -0.538 -0.549 -1.24 -0.48 -0.491 -1.15 -0.509 -0.50530340333092 -0.991352958869157 -1.9533 -0.9959 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D03 compound treatment 0.533 0.522 1.18 0.4 0.389 0.92 0.065 0.0686965966690804 0.13477560990725 1.2858 0.8589 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D04 compound treatment -1.267 -1.28 -2.88 -1.437 -1.45 -3.41 -2.185 -2.18130340333092 -4.27949142797936 -6.1003 -0.9869 3559638 ACon1_000068 CC(=CCc1c(O)cc2OC(CC(=O)c2c1O)c3ccc(O)cc3)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D05 compound treatment -0.2 -0.211 -0.48 -0.286 -0.297 -0.7 -0.52 -0.51630340333092 -1.01293381994327 -1.2625 -0.9572 3555862 ACon1_000069 OC(=O)CCCCCCC/C=C/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D06 compound treatment -0.25 -0.261 -0.59 -0.429 -0.44 -1.03 -0.558 -0.55430340333092 -1.08748588547202 -1.5648 -0.9707 3559157 ACon1_000070 COc1c(CO)c(O)cc2C(=O)c3ccccc3C(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D07 compound treatment -0.062 -0.0732 -0.16 -0.467 -0.478 -1.12 -0.149 -0.14530340333092 -0.285070232807299 -0.9085 -0.7759 3557565 ACon1_000071 CC(=CCC/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D08 compound treatment 0.0 -0.0112 -0.03 -0.429 -0.44 -1.03 -0.195 -0.19130340333092 -0.375317470026314 -0.8283 -0.7527 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D09 compound treatment -0.071 -0.0822 -0.19 0.438 0.427 1.01 -0.884 -0.88030340333092 -1.72706413185026 -0.5235 -0.2609 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D10 compound treatment 0.206 0.195 0.44 0.6 0.589 1.39 0.579 0.58269659666908 1.14319039100668 1.7141 0.9266 3614338 ACon1_000074 CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N2CCCC2C(=O)Nc3c(O)cccc3C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D11 mock treatment -0.294 -0.305 -0.69 0.0 -0.0106 -0.02 0.051 0.0546965966690804 0.107309059449289 -0.3496 -0.5018 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D12 mock treatment -0.187 -0.198 -0.45 -0.2 -0.211 -0.5 -0.245 -0.24130340333092 -0.473412293090461 -0.8172 -0.9991 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D13 compound treatment -0.176 -0.187 -0.42 -0.5 -0.511 -1.2 -0.399 -0.39530340333092 -0.775544348128034 -1.3848 -0.929 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D14 compound treatment 0.571 0.56 1.26 0.789 0.778 1.83 0.635 0.63869659666908 1.25305659283853 2.5092 0.983 3554269 ACon1_000076 CCCCCC(O)CC(O)CC(=O)OC(CC(O)CCCCC)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D15 mock treatment -0.067 -0.0782 -0.18 -0.111 -0.122 -0.29 0.248 0.25169659666908 0.493802662322028 0.0182 0.0305 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D16 mock treatment 0.063 0.0518 0.12 -0.118 -0.129 -0.3 -0.515 -0.51130340333092 -1.00312433763685 -0.6863 -0.651 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D17 compound treatment -0.75 -0.761 -1.72 -0.706 -0.717 -1.69 -1.07 -1.06630340333092 -2.09197687364889 -3.1716 -0.9949 3559890 ACon1_000077 COc1c(O)cc2occ(c3ccccc3O)c(=O)c2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D18 compound treatment 0.533 0.522 1.18 -0.059 -0.0696 -0.16 0.214 0.21769659666908 0.427098182638408 0.8312 0.6586 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D19 compound treatment 0.333 0.322 0.73 0.063 0.0524 0.12 -0.13 -0.12630340333092 -0.247794200042923 0.3469 0.4469 3557614 ACon1_000079 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D20 compound treatment 0.133 0.122 0.27 0.133 0.122 0.29 -0.071 -0.0673034033309196 -0.13204230882723 0.2486 0.5929 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D21 compound treatment 0.071 0.0598 0.13 0.118 0.107 0.25 0.086 0.0896965966690804 0.175975435594192 0.3254 0.9678 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D22 compound treatment -0.065 -0.0762 -0.17 -0.12 -0.131 -0.31 -0.294 -0.29030340333092 -0.569545219693325 -0.6053 -0.9041 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D23 compound treatment -0.067 -0.0782 -0.18 -0.143 -0.154 -0.36 -0.029 -0.0253034033309196 -0.0496426574533461 -0.339 -0.8369 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 D24 compound treatment -0.059 -0.0702 -0.16 0.267 0.256 0.6 -0.079 -0.0753034033309196 -0.147737480517493 0.1717 0.2678 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E01 mock treatment -0.154 -0.165 -0.37 0.083 0.0724 0.17 -0.341 -0.33730340333092 -0.661754353373623 -0.4987 -0.6408 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E02 mock treatment -0.167 -0.178 -0.4 -0.333 -0.344 -0.81 -0.446 -0.44230340333092 -0.867753481808332 -1.1995 -0.9581 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E03 compound treatment 0.083 0.0718 0.16 0.083 0.0724 0.17 -0.631 -0.62730340333092 -1.23070432714568 -0.5187 -0.414 451 ACon1_000085 Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E04 compound treatment 0.385 0.374 0.84 -0.25 -0.261 -0.61 0.36 0.36369659666908 0.713535065985717 0.5445 0.4312 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E05 compound treatment 0.0 -0.0112 -0.03 -0.091 -0.102 -0.24 0.043 0.0466965966690804 0.0916138877590255 -0.0996 -0.3874 1225 ACon1_000087 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E06 compound treatment -0.357 -0.368 -0.83 -0.1 -0.111 -0.26 0.432 0.43569659666908 0.854791611198089 -0.1358 -0.1114 3557593 ACon1_000088 C/C(=C/CO)/CC[C@@H]1[C@@](C)(O)CCC2C(C)(C)CCC[C@@]12C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E07 compound treatment -0.929 -0.94 -2.12 -1.3 -1.31 -3.08 -0.322 -0.31830340333092 -0.624478320609247 -3.3641 -0.8869 3559517 ACon1_000089 C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@]1(CCc3ccoc3)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E08 compound treatment -0.214 -0.225 -0.51 -0.1 -0.111 -0.26 -0.443 -0.43930340333092 -0.861867792424483 -0.9408 -0.9103 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E09 mock treatment 0.333 0.322 0.73 0.091 0.0804 0.19 -0.288 -0.28430340333092 -0.557773840925627 0.206 0.2205 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E10 mock treatment -0.516 -0.527 -1.19 0.0 -0.0106 -0.02 -0.061 -0.0573034033309196 -0.1124233442144 -0.7653 -0.6411 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E11 compound treatment 0.143 0.132 0.3 0.231 0.22 0.52 0.284 0.28769659666908 0.564430934928214 0.7968 0.9693 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E12 compound treatment 0.357 0.346 0.78 0.273 0.262 0.62 0.374 0.37769659666908 0.741001616443678 1.2343 0.9953 3557829 ACon1_000092 CC(C)(O)[C@@H]1CC[C@@]2(C)C[C@@H](O)CC(=C)C2C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E13 compound treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 0.183 0.18669659666908 0.366279392338637 0.2828 0.7141 1052342 ACon1_000093 Oc1ccc2c(=O)cc(oc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E14 compound treatment 0.0 -0.0112 -0.03 -0.273 -0.284 -0.67 0.007 0.0106965966690804 0.0209856151528397 -0.3876 -0.5803 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E15 compound treatment -1.0 -1.01 -2.28 0.0 -0.0106 -0.02 -1.183 -1.17930340333092 -2.31367117377386 -2.6661 -0.8209 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E16 compound treatment 0.182 0.171 0.39 -0.2 -0.211 -0.5 0.169 0.17269659666908 0.338812841880676 0.1319 0.185 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E17 mock treatment -0.091 -0.102 -0.23 -0.3 -0.311 -0.73 -0.153 -0.14930340333092 -0.292917818652431 -0.7239 -0.8826 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E18 mock treatment -0.687 -0.698 -1.57 0.0 -0.0106 -0.02 0.053 0.0566965966690804 0.111232852371855 -0.8587 -0.5442 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E19 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 -0.128 -0.12430340333092 -0.243870407120357 -0.4414 -0.7985 976 ACon1_000097 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E20 compound treatment -0.143 -0.154 -0.35 -0.111 -0.122 -0.29 -0.224 -0.22030340333092 -0.432212467403519 -0.6153 -0.9861 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E21 compound treatment 0.353 0.342 0.77 0.0 -0.0106 -0.02 0.167 0.17069659666908 0.33488904895811 0.6238 0.7422 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E22 compound treatment -0.385 -0.396 -0.89 0.333 0.322 0.76 0.661 0.66469659666908 1.30406590083188 0.6752 0.3852 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E23 compound treatment -0.071 -0.0822 -0.19 -0.091 -0.102 -0.24 -0.505 -0.50130340333092 -0.983505373024025 -0.8127 -0.7899 1013994 ACon1_000101 Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 E24 compound treatment -0.692 -0.703 -1.58 0.091 0.0804 0.19 0.277 0.28069659666908 0.550697659699233 -0.4879 -0.289 3554732 ACon1_000102 COC(=O)c1cccc2nc3c(cccc3nc12)C(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F01 mock treatment -0.214 -0.225 -0.51 -0.25 -0.261 -0.61 0.037 0.0406965966690804 0.0798425089913278 -0.6009 -0.7512 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F02 mock treatment 0.0 -0.0112 -0.03 -0.077 -0.0876 -0.21 0.035 0.0386965966690804 0.075918716068762 -0.0897 -0.4057 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F03 compound treatment 0.333 0.322 0.73 0.364 0.353 0.83 0.023 0.0266965966690804 0.0523759585333667 0.9291 0.8411 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F04 compound treatment -0.5 -0.511 -1.15 -0.273 -0.284 -0.67 -0.586 -0.58230340333092 -1.14241898638794 -1.71 -0.9747 3559590 ACon1_000104 CC1=CC(=O)C2=C(C)CCC3[C@H](OC(=O)C3=C)[C@@H]12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F05 compound treatment 0.3 0.289 0.65 0.0 -0.0106 -0.02 0.177 0.18069659666908 0.354508013570939 0.5662 0.7633 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F06 compound treatment 0.375 0.364 0.82 0.051 0.0404 0.1 0.205 0.20869659666908 0.409441114486862 0.7648 0.8299 3554203 ACon1_000106 CCc1c(O)cc(OC)c2C(=O)C[C@@H](C)Oc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F07 compound treatment 0.125 0.114 0.26 0.1 0.0894 0.21 0.248 0.25169659666908 0.493802662322028 0.5547 0.9324 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F08 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 0.01 0.0136965966690804 0.0268713045366885 -0.2307 -0.5721 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F09 mock treatment 0.071 0.0598 0.13 -0.111 -0.122 -0.29 0.032 0.0356965966690804 0.0700330266849132 -0.0468 -0.1446 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F10 mock treatment 0.333 0.322 0.73 0.091 0.0804 0.19 -0.139 -0.13530340333092 -0.26545126819447 0.3748 0.4713 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F11 compound treatment -0.571 -0.582 -1.31 0.1 0.0894 0.21 0.122 0.12569659666908 0.246603708200378 -0.4938 -0.3653 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F12 compound treatment -0.25 -0.261 -0.59 -0.25 -0.261 -0.61 -0.225 -0.22130340333092 -0.434174363864802 -0.9445 -0.9896 1216977 ACon1_000110 CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F13 compound treatment -0.286 -0.297 -0.67 -0.667 -0.678 -1.59 -0.605 -0.60130340333092 -1.17969501915232 -1.9881 -0.9498 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F14 compound treatment 0.0 -0.0112 -0.03 0.231 0.22 0.52 -0.485 -0.48130340333092 -0.944267443798366 -0.2603 -0.2416 3552034 ACon1_000112 C/C=C(\C)/C(=O)OC(\C=C\C(O)C(C)O)C1OC(=O)C=C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F15 compound treatment 0.167 0.156 0.35 0.182 0.171 0.4 -0.464 -0.46030340333092 -0.903067618111425 -0.0858 -0.0817 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F16 compound treatment -0.231 -0.242 -0.55 -0.182 -0.193 -0.45 -0.374 -0.37030340333092 -0.72649693659596 -0.9962 -0.9811 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F17 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.456 -0.45230340333092 -0.887372446421161 -0.5412 -0.6094 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F18 mock treatment 0.267 0.256 0.58 0.02 0.00942 0.02 0.009 0.0126965966690804 0.0249094080754055 0.3601 0.6234 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F19 compound treatment 0.105 0.0938 0.21 0.143 0.132 0.31 0.137 0.14069659666908 0.276032155119622 0.4613 0.9881 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F20 compound treatment -0.167 -0.178 -0.4 -0.222 -0.233 -0.55 -0.309 -0.30530340333092 -0.598973666612569 -0.8936 -0.9871 3554774 ACon1_000116 COc1c(OC/C=C(\C)/CC2OC(=O)C(=C2)C)ccc3ccc(=O)oc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F21 compound treatment 0.385 0.374 0.84 0.3 0.289 0.68 0.363 0.36669659666908 0.719420755369566 1.2949 0.9958 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F22 compound treatment -0.417 -0.428 -0.97 -0.1 -0.111 -0.26 -0.066 -0.0623034033309196 -0.122232826520815 -0.778 -0.7726 3557936 ACon1_000118 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)c(c4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)cc6)c3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F23 compound treatment 0.231 0.22 0.5 -0.1 -0.111 -0.26 -0.199 -0.19530340333092 -0.383165055871446 -0.0853 -0.1258 3553532 ACon1_000119 CC(C)C(=O)OC1c2c(C)coc2C(=O)C3[C@@H](O)CC[C@H](C)[C@@]13C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 F24 compound treatment -0.267 -0.278 -0.63 0.1 0.0894 0.21 -0.26 -0.25630340333092 -0.502840740009705 -0.5309 -0.639 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G01 compound treatment -0.143 -0.154 -0.35 -0.333 -0.344 -0.81 -0.268 -0.26430340333092 -0.518535911699969 -0.9667 -0.9466 3559490 ACon1_000121 CC1(C)CCC[C@@]2(C)[C@H](CC/C(=C/CO)/CO)C(=CCC12)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G02 compound treatment -0.187 -0.198 -0.45 0.0 -0.0106 -0.02 -0.014 -0.0103034033309196 -0.0202142105341021 -0.2839 -0.634 3060043 ACon1_000122 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CCC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G03 mock treatment 0.167 0.156 0.35 0.333 0.322 0.76 -0.085 -0.0813034033309196 -0.159508859285191 0.5486 0.6447 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G04 mock treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.128 -0.12430340333092 -0.243870407120357 -0.3055 -0.8547 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G05 compound treatment -0.417 -0.428 -0.97 -0.4 -0.411 -0.97 -0.817 -0.81330340333092 -1.5956170689443 -2.0361 -0.9695 3559421 ACon1_000123 C[C@H](C[C@@H]1CC=CC(=O)O1)OC(=O)CCc2ccc(O)c(O)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G06 compound treatment -0.591 -0.602 -1.36 -0.2 -0.211 -0.5 -0.434 -0.43030340333092 -0.844210724272937 -1.5571 -0.9305 3559357 ACon1_000124 COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G07 compound treatment 0.083 0.0718 0.16 0.182 0.171 0.4 -0.09 -0.0863034033309196 -0.169318341591605 0.2285 0.49 3559500 ACon1_000125 C[C@@]1(CCC2C(=C1)CCC3[C@@](C)(CCCC23C)C(=O)O)C=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G08 compound treatment -0.917 -0.928 -2.09 -0.889 -0.9 -2.12 -0.561 -0.55730340333092 -1.09337157485587 -3.061 -0.9655 3553967 ACon1_000126 CC1CC(=O)c2c(O)c3c(O)cc(O)c(c4c(O)cc(O)c5c(O)c6C(=O)CC(C)Oc6cc45)c3cc2O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G09 compound treatment -0.167 -0.178 -0.4 -0.357 -0.368 -0.86 -0.375 -0.37130340333092 -0.728458833057243 -1.1517 -0.9598 3559571 ACon1_000127 COC(=O)/C=C(/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)\COC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G10 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 0.236 0.23969659666908 0.470259904786633 0.335 0.6839 3557671 ACon1_000128 OCCC(=O)c1ccc(O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G11 compound treatment -0.824 -0.835 -1.88 -0.812 -0.823 -1.94 -0.747 -0.74330340333092 -1.4582843166545 -3.046 -0.9927 3559625 ACon1_000129 COC(=O)C1(C)CCCC(=C)C1CC/C(=C/CCc2ccoc2)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G12 compound treatment 0.214 0.203 0.46 0.067 0.0564 0.13 0.203 0.20669659666908 0.405517321564296 0.5747 0.919 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G13 compound treatment 0.071 0.0598 0.13 0.167 0.156 0.37 0.323 0.32669659666908 0.640944896918249 0.6604 0.879 3552088 ACon1_000131 C/C=C/C=C/C(=O)NCCc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G14 compound treatment -0.4 -0.411 -0.93 -0.231 -0.242 -0.57 -0.621 -0.61730340333092 -1.21108536253285 -1.5624 -0.96 3554659 ACon1_000132 COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G15 compound treatment 0.0 -0.0112 -0.03 -0.222 -0.233 -0.55 0.109 0.11269659666908 0.221099054203699 -0.2028 -0.3433 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G16 compound treatment 0.273 0.262 0.59 0.2 0.189 0.45 0.297 0.30069659666908 0.589935588924892 0.9386 0.9922 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G17 compound treatment 0.167 0.156 0.35 -0.111 -0.122 -0.29 0.038 0.0416965966690804 0.0818044054526108 0.0849 0.1844 926 ACon1_000135 Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G18 compound treatment -0.16 -0.171 -0.39 0.176 0.165 0.39 0.148 0.15169659666908 0.297613016193734 0.1737 0.2786 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G19 mock treatment -0.133 -0.144 -0.32 -0.2 -0.211 -0.5 -0.261 -0.25730340333092 -0.504802636470988 -0.7651 -0.9829 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G20 mock treatment -0.214 -0.225 -0.51 -0.2 -0.211 -0.5 -0.516 -0.51230340333092 -1.00508623409814 -1.1593 -0.9424 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G21 compound treatment 0.0 -0.0112 -0.03 -0.333 -0.344 -0.81 -0.471 -0.46730340333092 -0.916800893340405 -1.0105 -0.8266 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G22 compound treatment 0.0 -0.0112 -0.03 -0.588 -0.599 -1.41 0.426 0.42969659666908 0.843020232430391 -0.3408 -0.2076 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G23 compound treatment -0.267 -0.278 -0.63 0.0 -0.0106 -0.02 -0.489 -0.48530340333092 -0.952115029643498 -0.9261 -0.8121 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 G24 compound treatment -0.357 -0.368 -0.83 -0.167 -0.178 -0.42 -0.46 -0.45630340333092 -0.895220032266293 -1.2372 -0.9589 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H01 compound treatment 0.059 0.0478 0.11 0.2 0.189 0.45 0.195 0.19869659666908 0.389822149874032 0.5446 0.9049 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H02 compound treatment 0.0 -0.0112 -0.03 0.31 0.299 0.7 -0.318 -0.31430340333092 -0.616630734764116 0.0361 0.0386 3559607 ACon1_000142 COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H03 mock treatment -0.133 -0.144 -0.32 -0.267 -0.278 -0.65 0.175 0.17869659666908 0.350584220648373 -0.3622 -0.4476 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H04 mock treatment -0.214 -0.225 -0.51 -0.067 -0.0776 -0.18 -0.354 -0.35030340333092 -0.687259007370301 -0.7952 -0.9102 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H05 compound treatment -0.429 -0.44 -0.99 -0.667 -0.678 -1.59 -1.054 -1.05030340333092 -2.06058653026836 -2.6828 -0.9624 1322 ACon1_000143 COc1cc2ccc(=O)oc2cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H06 compound treatment 0.067 0.0558 0.13 0.107 0.0964 0.23 0.241 0.24469659666908 0.480069387093047 0.4808 0.8811 3559370 ACon1_000144 COc1cc2oc(=O)ccc2cc1CC(O)C(C)(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H07 compound treatment -0.933 -0.944 -2.13 -1.467 -1.48 -3.48 -1.402 -1.39830340333092 -2.74332649879482 -4.8194 -0.981 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H08 compound treatment -0.611 -0.622 -1.4 -0.187 -0.198 -0.46 -0.466 -0.46230340333092 -0.906991411033991 -1.6017 -0.9239 3557705 ACon1_000146 O=C(/C=C/CCc1ccc2OCOc2c1)N3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H09 compound treatment -0.4 -0.411 -0.93 0.222 0.211 0.5 -0.105 -0.10130340333092 -0.19874678851085 -0.3627 -0.3388 3553890 ACon1_000147 CC1(O)CC(=O)c2c(C1)ccc3C(=O)c4c(O)cccc4C(=O)c32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H10 compound treatment -0.059 -0.0702 -0.16 -0.176 -0.187 -0.44 -0.012 -0.00830340333091962 -0.0162904176115362 -0.3541 -0.7586 3554182 ACon1_000148 CCC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H11 compound treatment -0.067 -0.0782 -0.18 -0.267 -0.278 -0.65 -0.096 -0.0923034033309196 -0.181089720359303 -0.5833 -0.8331 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H12 compound treatment -0.682 -0.693 -1.56 -1.0 -1.01 -2.38 -0.797 -0.79330340333092 -1.55637913971864 -3.1732 -0.9786 3555354 ACon1_000150 COc1oc2cccc(C)c2c(=O)c1C(C)(C)C=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H13 compound treatment -0.105 -0.116 -0.26 -0.067 -0.0776 -0.18 -0.032 -0.0283034033309196 -0.055528346837195 -0.2886 -0.8908 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H14 compound treatment 0.2 0.189 0.43 -0.091 -0.102 -0.24 -0.3 -0.29630340333092 -0.581316598461023 -0.2279 -0.3002 3557583 ACon1_000152 CC1CCC2=C(CCCC2(C)C(=O)O)C1(C)CCc3ccoc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H15 compound treatment 0.353 0.342 0.77 0.2 0.189 0.45 0.286 0.28969659666908 0.56835472785078 1.0303 0.9756 3558739 ACon1_000153 COc1cc(OC)c2ccc(=O)oc2c1CC(O)C(C)(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H16 compound treatment -0.143 -0.154 -0.35 -0.267 -0.278 -0.65 -0.268 -0.26430340333092 -0.518535911699969 -0.877 -0.9708 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H17 compound treatment -0.292 -0.303 -0.68 -0.267 -0.278 -0.65 -0.633 -0.62930340333092 -1.23462812006824 -1.4844 -0.9546 3557703 ACon1_000155 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H18 compound treatment -0.176 -0.187 -0.42 0.097 0.0864 0.2 0.153 0.15669659666908 0.307422498500149 0.0513 0.0915 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H19 mock treatment -0.429 -0.44 -0.99 -0.769 -0.78 -1.83 0.002 0.00569659666908038 0.011176132846425 -1.6252 -0.7794 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H20 mock treatment -0.045 -0.0562 -0.13 -0.056 -0.0666 -0.16 -0.005 -0.00130340333091962 -0.0025571423825556 -0.165 -0.8192 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H21 compound treatment 0.0 -0.0112 -0.03 0.375 0.364 0.86 0.305 0.30869659666908 0.605630760615156 0.8301 0.7906 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H22 compound treatment -0.687 -0.698 -1.57 -0.562 -0.573 -1.35 -0.817 -0.81330340333092 -1.5956170689443 -2.6075 -0.9972 3557933 ACon1_000158 C/C=C(/C)\C(=O)OC1C(OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H23 compound treatment -0.5 -0.511 -1.15 -0.75 -0.761 -1.79 -0.832 -0.82830340333092 -1.62504551586355 -2.6365 -0.9846 3555130 ACon1_000159 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 H24 compound treatment -0.037 -0.0482 -0.11 -0.227 -0.238 -0.56 -0.137 -0.13330340333092 -0.261527475271904 -0.5364 -0.8561 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I01 compound treatment -0.333 -0.344 -0.78 -0.636 -0.647 -1.52 -0.824 -0.82030340333092 -1.60935034417328 -2.2552 -0.9612 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I02 compound treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 -0.177 -0.17330340333092 -0.340003333723221 -0.4795 -0.9863 2120761 ACon1_000162 COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I03 compound treatment -1.0 -1.01 -2.28 -0.7 -0.711 -1.67 -1.346 -1.34230340333092 -2.63346029696298 -3.8015 -0.984 3559509 ACon1_000163 COC(=O)CCC(=O)OC[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)CC3(CCC12)C=C4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I04 compound treatment -0.5 -0.511 -1.15 -0.357 -0.368 -0.86 -0.324 -0.32030340333092 -0.628402113531813 -1.5273 -0.9717 3557562 ACon1_000164 C/C(=C\COc1ccc2ccc(=O)oc2c1)/CC3OC(=O)C(=C3)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I05 mock treatment -0.091 -0.102 -0.23 -0.111 -0.122 -0.29 -0.346 -0.34230340333092 -0.671563835680038 -0.6858 -0.896 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I06 mock treatment 0.143 0.132 0.3 0.182 0.171 0.4 0.404 0.40769659666908 0.799858510282167 0.8662 0.9178 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I07 compound treatment -0.273 -0.284 -0.64 -0.2 -0.211 -0.5 -0.142 -0.13830340333092 -0.271336957578318 -0.8125 -0.9514 3552640 ACon1_000165 C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]3(C)[C@H]1CCC3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I08 compound treatment -0.333 -0.344 -0.78 -0.111 -0.122 -0.29 -0.036 -0.0323034033309196 -0.0633759326823267 -0.6496 -0.7834 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I09 compound treatment -0.286 -0.297 -0.67 0.091 0.0804 0.19 0.131 0.13469659666908 0.264260776351924 -0.1249 -0.1678 1036721 ACon1_000167 Oc1c(oc2ccccc2c1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I10 compound treatment 0.607 0.596 1.34 0.083 0.0724 0.17 0.035 0.0386965966690804 0.075918716068762 0.9176 0.6767 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I11 compound treatment -1.0 -1.01 -2.28 -0.75 -0.761 -1.79 -1.786 -1.78230340333092 -3.49669473992747 -4.3678 -0.9618 3553943 ACon1_000169 CC1=CCC[C@@H]2[C@@](C)(CCc3ccoc3)[C@@H](CC[C@]21C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I12 compound treatment 0.154 0.143 0.32 0.182 0.171 0.4 0.019 0.0226965966690804 0.0445283726882349 0.4444 0.858 3554710 ACon1_000170 COC(=O)c1cc(O)cc(OC)c1Oc2cc(C)cc(O)c2C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I13 compound treatment -0.187 -0.198 -0.45 -0.583 -0.594 -1.4 -0.731 -0.72730340333092 -1.42689397327397 -1.8879 -0.9228 3559593 ACon1_000171 COc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I14 compound treatment 0.273 0.262 0.59 0.1 0.0894 0.21 0.224 0.22769659666908 0.446717147251237 0.7201 0.9358 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I15 compound treatment -0.455 -0.466 -1.05 -0.3 -0.311 -0.73 -0.639 -0.63530340333092 -1.24639949883594 -1.7481 -0.9785 1032910 ACon1_000173 COc1ccc2OC(CC(=O)c2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I16 compound treatment -0.4 -0.411 -0.93 -0.133 -0.144 -0.34 -0.58 -0.57630340333092 -1.13064760762025 -1.3829 -0.9216 1362 ACon1_000174 COc1c2occc2cc3ccc(=O)oc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I17 compound treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 -0.485 -0.48130340333092 -0.944267443798366 -0.8283 -0.8233 1568908 ACon1_000175 COc1cccc2oc(cc(=O)c12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I18 compound treatment -0.417 -0.428 -0.97 -0.556 -0.567 -1.33 -0.127 -0.12330340333092 -0.241908510659074 -1.4664 -0.8816 1498810 ACon1_000176 CC(=CCOc1c2ccoc2cc3oc(=O)ccc13)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I19 compound treatment 0.0 -0.0112 -0.03 -0.3 -0.311 -0.73 -0.331 -0.32730340333092 -0.642135388760794 -0.8071 -0.8295 1913676 ACon1_000177 COc1ccc(cc1)C(=O)/C=C/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I20 compound treatment -0.273 -0.284 -0.64 -0.222 -0.233 -0.55 -0.306 -0.30230340333092 -0.59308797722872 -1.0281 -0.9979 3559840 ACon1_000178 COc1cc2oc(=O)ccc2c(OC)c1CC(O)C(=C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I21 mock treatment 0.067 0.0558 0.13 0.056 0.0454 0.11 0.039 0.0426965966690804 0.0837663019138937 0.1827 0.987 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I22 mock treatment 0.423 0.412 0.93 -0.083 -0.0936 -0.22 -0.339 -0.33530340333092 -0.657830560451057 0.029 0.0251 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I23 compound treatment 0.077 0.0658 0.15 0.417 0.406 0.96 -0.266 -0.26230340333092 -0.514612118777403 0.3406 0.3108 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 I24 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.68 0.68369659666908 1.34134193359626 0.7455 0.5556 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J01 compound treatment -0.187 -0.198 -0.45 -0.333 -0.344 -0.81 -0.539 -0.53530340333092 -1.05020985270765 -1.3309 -0.9517 3557805 ACon1_000181 CC1=CC(CC2(C)OC2COc3c4occc4cc5ccc(=O)oc35)OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J02 compound treatment 0.091 0.0798 0.18 -0.273 -0.284 -0.67 0.017 0.0206965966690804 0.0406045797656691 -0.2578 -0.3725 3559624 ACon1_000182 COc1ccc(cc1)C2CC(=O)Oc3cc(O)cc(O)c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J03 compound treatment 0.154 0.143 0.32 0.1 0.0894 0.21 -0.446 -0.44230340333092 -0.867753481808332 -0.1937 -0.2041 3559225 ACon1_000183 CC(=O)OCC(=C)[C@@H]1Cc2cc(ccc2O1)C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J04 compound treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 -0.095 -0.0913034033309196 -0.17912782389802 -0.0321 -0.1373 2060480 ACon1_000184 Oc1ccc(cc1)C2CC(=O)c3ccccc3O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J05 mock treatment -0.2 -0.211 -0.48 -0.1 -0.111 -0.26 -0.101 -0.0973034033309196 -0.190899202665718 -0.5352 -0.9307 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J06 mock treatment 0.385 0.374 0.84 0.019 0.00842 0.02 -0.013 -0.00930340333091962 -0.0182523140728191 0.4874 0.5781 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J07 compound treatment 0.188 0.177 0.4 0.154 0.143 0.34 0.139 0.14269659666908 0.279955948042188 0.5865 0.9899 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J08 compound treatment 0.333 0.322 0.73 0.0 -0.0106 -0.02 0.239 0.24269659666908 0.476145594170482 0.6793 0.7826 3614341 ACon1_000186 COc1c2C(=O)OCc2c(C)c3OC4(C)CC5(O)OCC6(C)OC7(CCC(C)(C4Cc13)C65O7)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J09 compound treatment -0.083 -0.0942 -0.21 -0.8 -0.811 -1.91 0.031 0.0346965966690804 0.0680711302236302 -1.1842 -0.6168 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J10 compound treatment 0.333 0.322 0.73 0.4 0.389 0.92 -0.07 -0.0663034033309196 -0.130080412365947 0.8726 0.7422 3557772 ACon1_000188 COc1cc(OC)c2ccc(=O)oc2c1CC(O)C(C)(C)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J11 compound treatment -0.917 -0.928 -2.09 -0.8 -0.811 -1.91 -1.215 -1.21130340333092 -2.37645186053491 -3.6809 -0.9959 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J12 compound treatment -0.071 -0.0822 -0.19 0.111 0.1 0.24 -0.082 -0.0783034033309196 -0.153623169901342 -0.0592 -0.1757 3557412 ACon1_000190 Oc1ccc(/C=C\NC=O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J13 compound treatment -0.562 -0.573 -1.29 0.0 -0.0106 -0.02 0.002 0.00569659666908038 0.011176132846425 -0.7538 -0.5834 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J14 compound treatment -0.5 -0.511 -1.15 -0.083 -0.0936 -0.22 -0.103 -0.0993034033309196 -0.194822995588284 -0.9048 -0.7609 3614342 ACon1_000192 O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c3cc(O)c(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J15 compound treatment -1.529 -1.54 -3.47 -0.8 -0.811 -1.91 -1.251 -1.24730340333092 -2.4470801331411 -4.5181 -0.9704 3557791 ACon1_000193 CC(=CCc1c2OC(CC(=O)c2c(O)c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J16 compound treatment 0.267 0.256 0.58 0.364 0.353 0.83 -0.178 -0.17430340333092 -0.341965230184504 0.6155 0.5763 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J17 compound treatment -0.2 -0.211 -0.48 0.0 -0.0106 -0.02 -0.235 -0.23130340333092 -0.453793328477632 -0.5512 -0.8375 3558159 ACon1_000195 COc1cc(ccc1O)C2CC(=O)c3c(O)cc(O)cc3O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J18 compound treatment 0.5 0.489 1.1 0.027 0.0164 0.04 0.766 0.76969659666908 1.51006502926659 1.5303 0.8185 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J19 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.021 -0.0173034033309196 -0.0339474857630826 -0.0485 -0.9889 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J20 compound treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 -0.016 -0.0123034033309196 -0.0241380034566679 0.1745 0.4944 3557547 ACon1_000198 CC(OC1OC(CO)C(O)C(O)C1O)/C=C/C2(O)C(C)CC(=O)CC2(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J21 mock treatment 0.154 0.143 0.32 0.111 0.1 0.24 -0.15 -0.14630340333092 -0.287032129268582 0.1565 0.3183 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J22 mock treatment 0.154 0.143 0.32 -0.2 -0.211 -0.5 0.003 0.00669659666908038 0.0131380293077079 -0.0926 -0.1566 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J23 compound treatment 0.417 0.406 0.91 0.1 0.0894 0.21 0.003 0.00669659666908038 0.0131380293077079 0.6572 0.7001 3559530 ACon1_000199 C[C@H]1C[C@@H]2O[C@@]31CCC(=C3[C@H]4OC(=O)C(=C)[C@@H]24)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 J24 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.08 0.0836965966690804 0.164204056826494 0.0659 0.3923 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K01 compound treatment -1.235 -1.25 -2.81 -1.25 -1.26 -2.97 -1.492 -1.48830340333092 -2.91989718031029 -5.0197 -0.9997 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K02 compound treatment -0.167 -0.178 -0.4 -0.308 -0.319 -0.75 -0.167 -0.16330340333092 -0.320384369110392 -0.8495 -0.935 1449 ACon1_000202 CN1[C@@H](CCC1=O)c2cccnc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K03 compound treatment -0.083 -0.0942 -0.21 0.7 0.689 1.62 -0.385 -0.38130340333092 -0.748077797670073 0.3819 0.2123 3553119 ACon1_000203 C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC3=C(C)C(=O)C[C@@H]13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K04 compound treatment -0.182 -0.193 -0.44 -0.1 -0.111 -0.26 -0.437 -0.43330340333092 -0.850096413656785 -0.8924 -0.9015 3557742 ACon1_000204 CC(=CCc1cc(O)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K05 compound treatment 0.5 0.489 1.1 0.4 0.389 0.92 0.483 0.48669659666908 0.954848330723519 1.7163 0.9968 3559441 ACon1_000205 COc1cc(ccc1O)c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K06 compound treatment -0.2 -0.211 -0.48 -0.143 -0.154 -0.36 0.151 0.15469659666908 0.303498705577583 -0.3082 -0.4598 3557579 ACon1_000206 OCC1OC(C(O)C(O)C1O)c2c(O)cc3oc(cc(=O)c3c2O)c4ccc(O)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K07 mock treatment -0.067 -0.0782 -0.18 -0.1 -0.111 -0.26 -0.19 -0.18630340333092 -0.365507987719899 -0.463 -0.9605 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K08 mock treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 0.078 0.0816965966690804 0.160280263903928 -0.0548 -0.1945 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K09 compound treatment 0.438 0.427 0.96 -0.333 -0.344 -0.81 -1.082 -1.07830340333092 -2.11551963118428 -1.1326 -0.4603 1442461 ACon1_000207 COc1ccc2c(=O)cc(oc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K10 compound treatment 0.0 -0.0112 -0.03 0.429 0.418 0.98 0.04 0.0436965966690804 0.0857281983751767 0.6033 0.6104 3554705 ACon1_000208 COC(=O)c1cc(O)cc(OC)c1C(=O)c2c(O)cc(C)cc2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K11 compound treatment 0.286 0.275 0.62 0.308 0.297 0.7 -1.41 -1.40630340333092 -2.75902167048509 -0.8313 -0.2854 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K12 compound treatment -1.353 -1.36 -3.07 -1.308 -1.32 -3.1 -1.986 -1.98230340333092 -3.88907403218406 -5.8116 -0.9937 3559363 ACon1_000210 C/C/1=C\CC\C(=C\CC\C(=C\C2OC(=O)C(=C)C2CC1)\C)\C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K13 compound treatment 0.214 0.203 0.46 -0.273 -0.284 -0.67 -0.365 -0.36130340333092 -0.708839868444414 -0.5305 -0.4933 1250866 ACon1_000211 COc1ccc(cc1)C2CC(=O)c3ccccc3O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K14 compound treatment 0.25 0.239 0.54 0.286 0.275 0.65 0.247 0.25069659666908 0.491840765860745 0.9688 0.9932 3557490 ACon1_000212 CC12CCCC(CO)(CO)C2C(=O)CC3(CC4CCC31)CC4=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K15 mock treatment 0.071 0.0598 0.13 0.1 0.0894 0.21 0.081 0.0846965966690804 0.166165953287777 0.2952 0.9839 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K16 mock treatment 0.071 0.0598 0.13 0.091 0.0804 0.19 -0.11 -0.10630340333092 -0.208556270817264 0.0667 0.2136 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K17 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 -0.014 -0.0103034033309196 -0.0202142105341021 0.0674 0.4086 3559604 ACon1_000213 Oc1ccc2C(=O)/C(=C/c3ccc(O)c(O)c3)/Oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K18 compound treatment -0.5 -0.511 -1.15 -0.19 -0.201 -0.47 -0.626 -0.62230340333092 -1.22089484483926 -1.6425 -0.9419 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K19 compound treatment 0.083 0.0718 0.16 0.1 0.0894 0.21 0.125 0.12869659666908 0.252489397584227 0.3607 0.9846 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K20 compound treatment -0.091 -0.102 -0.23 0.333 0.322 0.76 0.256 0.25969659666908 0.509497834012292 0.5991 0.6358 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K21 compound treatment 0.4 0.389 0.88 -0.75 -0.761 -1.79 -0.404 -0.40030340333092 -0.785353830434448 -0.9804 -0.4578 1026747 ACon1_000217 OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K22 compound treatment -0.643 -0.654 -1.47 -0.4 -0.411 -0.97 -0.293 -0.28930340333092 -0.567583323232042 -1.7367 -0.9378 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K23 mock treatment -0.357 -0.368 -0.83 -0.077 -0.0876 -0.21 -0.248 -0.24430340333092 -0.47929798247431 -0.8748 -0.8924 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 K24 mock treatment -0.056 -0.0672 -0.15 -0.083 -0.0936 -0.22 -0.279 -0.27530340333092 -0.540116772774081 -0.5264 -0.8735 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L01 compound treatment -0.1 -0.111 -0.25 -0.687 -0.698 -1.64 -0.701 -0.69730340333092 -1.36803707943548 -1.882 -0.8749 3526 ACon1_000219 Oc1ccc2ccc(=O)oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L02 compound treatment -1.474 -1.49 -3.35 -2.0 -2.01 -4.73 -2.773 -2.76930340333092 -5.43308654721373 -7.8003 -0.982 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L03 compound treatment -0.5 -0.511 -1.15 -0.8 -0.811 -1.91 -0.7 -0.69630340333092 -1.3660751829742 -2.5549 -0.9776 3558112 ACon1_000221 COc1cc(O)cc(O)c1C(=O)/C=C/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L04 compound treatment -0.214 -0.225 -0.51 0.25 0.239 0.56 -0.189 -0.18530340333092 -0.363546091258616 -0.1777 -0.2114 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L05 compound treatment -0.053 -0.0642 -0.14 -0.071 -0.0816 -0.19 -0.099 -0.0953034033309196 -0.186975409743152 -0.3023 -0.9927 2137 ACon1_000223 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L06 compound treatment 0.0 -0.0112 -0.03 0.417 0.406 0.96 0.236 0.23969659666908 0.470259904786633 0.809 0.759 3559437 ACon1_000224 CC(=CC(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L07 mock treatment -0.231 -0.242 -0.55 -0.385 -0.396 -0.93 0.071 0.0746965966690804 0.146546988674948 -0.7678 -0.7052 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L08 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.245 -0.24130340333092 -0.473412293090461 -0.3022 -0.6366 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L09 compound treatment 0.824 0.813 1.83 0.833 0.822 1.93 0.149 0.15269659666908 0.299574912655017 2.3478 0.8756 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L10 compound treatment -0.45 -0.461 -1.04 -1.1 -1.11 -2.61 -0.109 -0.10530340333092 -0.206594374355981 -2.2278 -0.7902 3558043 ACon1_000226 COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L11 compound treatment -0.4 -0.411 -0.93 -1.187 -1.2 -2.82 -1.166 -1.16230340333092 -2.28031893393205 -3.4782 -0.9297 3554965 ACon1_000227 COc1cc(O)c(C(=O)O)c(c1)c2cc(O)c(O)cc2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L12 compound treatment -1.05 -1.06 -2.39 -1.0 -1.01 -2.38 -1.121 -1.11730340333092 -2.19203359317432 -4.0191 -0.9992 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L13 compound treatment -0.294 -0.305 -0.69 -0.187 -0.198 -0.46 -0.664 -0.66030340333092 -1.29544691036801 -1.4134 -0.9186 3551952 ACon1_000229 C/C(=C\1/CCC2(COC3C2)C1CCC3(O)C(=O)O)/CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L14 compound treatment 0.368 0.357 0.8 0.304 0.293 0.69 0.287 0.29069659666908 0.570316624312063 1.1922 0.9905 3557691 ACon1_000230 CC(C)C1C(OC(=O)/C=C/c2ccccc2)C3OC1CC(C)(O)C(CCC3(C)O)OC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L15 mock treatment -0.267 -0.278 -0.63 -0.294 -0.305 -0.72 -0.343 -0.33930340333092 -0.665678146296189 -1.16 -0.9985 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L16 mock treatment 0.0 -0.0112 -0.03 -0.417 -0.428 -1.01 -0.122 -0.11830340333092 -0.232099028352659 -0.7293 -0.7063 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L17 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.274 -0.27030340333092 -0.530307290467666 -0.3351 -0.6305 1029504 ACon1_000231 Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L18 compound treatment -0.357 -0.368 -0.83 0.15 0.139 0.33 -0.198 -0.19430340333092 -0.381203159410163 -0.5099 -0.5254 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L19 compound treatment 0.071 0.0598 0.13 -0.231 -0.242 -0.57 -0.143 -0.13930340333092 -0.273298854039601 -0.4081 -0.6328 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L20 compound treatment -0.2 -0.211 -0.48 -0.308 -0.319 -0.75 -0.186 -0.18230340333092 -0.357660401874768 -0.914 -0.9549 3557549 ACon1_000234 C[C@](OC(=O)/C=C/c1ccc(O)c(O)c1)([C@@H](O)CO)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L21 compound treatment -0.368 -0.379 -0.85 -0.15 -0.161 -0.38 0.088 0.0916965966690804 0.179899228516758 -0.6077 -0.6386 3559569 ACon1_000235 COC(=O)/C=C(\C)/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L22 compound treatment 0.136 0.125 0.28 0.25 0.239 0.56 -0.083 -0.0793034033309196 -0.155585066362625 0.3978 0.6134 3557634 ACon1_000236 C/C=C(/C)\C(=O)OC1C(OC(=O)/C(=C\C)/C)C(C)(C)Oc2ccc3ccc(=O)oc3c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L23 mock treatment -0.6 -0.611 -1.38 -0.2 -0.211 -0.5 -0.311 -0.30730340333092 -0.602897459535135 -1.4295 -0.9029 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 L24 mock treatment -0.267 -0.278 -0.63 -0.333 -0.344 -0.81 -0.203 -0.19930340333092 -0.391012641716578 -1.0544 -0.9628 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M01 compound treatment -0.538 -0.549 -1.24 -0.267 -0.278 -0.65 -0.942 -0.93830340333092 -1.84085412660467 -2.1545 -0.9317 3559074 ACon1_000237 COc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M02 compound treatment -0.417 -0.428 -0.97 0.2 0.189 0.45 0.275 0.27869659666908 0.546773866776668 0.0157 0.0132 959 ACon1_000238 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M03 compound treatment -0.3 -0.311 -0.7 -0.333 -0.344 -0.81 -1.449 -1.44530340333092 -2.83553563247512 -2.5087 -0.8277 1002015 ACon1_000239 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M04 compound treatment 0.667 0.656 1.48 0.417 0.406 0.96 0.596 0.59969659666908 1.17654263084849 2.0848 0.9846 3557491 ACon1_000240 CC12CC3(CC2C1CC34)CCC5C(CO)(CO)CC(=O)CC45C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M05 compound treatment -0.333 -0.344 -0.78 -0.2 -0.211 -0.5 -0.864 -0.86030340333092 -1.6878262026246 -1.7084 -0.8886 3559514 ACon1_000241 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CC(=O)C=C2C)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M06 compound treatment 0.118 0.107 0.24 0.1 0.0894 0.21 0.51 0.51369659666908 1.00781953517816 0.8423 0.7967 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M07 compound treatment -0.167 -0.178 -0.4 -0.4 -0.411 -0.97 -0.509 -0.50530340333092 -0.991352958869157 -1.3619 -0.945 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M08 compound treatment -0.091 -0.102 -0.23 0.222 0.211 0.5 0.209 0.21269659666908 0.417288700331993 0.3951 0.5736 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M09 mock treatment -0.077 -0.0882 -0.2 -0.056 -0.0666 -0.16 0.036 0.0396965966690804 0.0778806125300449 -0.1602 -0.6051 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M10 mock treatment 0.286 0.275 0.62 -0.1 -0.111 -0.26 -0.068 -0.0643034033309196 -0.126156619443381 0.1346 0.1969 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M11 compound treatment -0.417 -0.428 -0.97 -0.3 -0.311 -0.73 -0.275 -0.27130340333092 -0.532269186928949 -1.2864 -0.9728 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M12 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.138 -0.13430340333092 -0.263489371733187 -0.0452 -0.1337 3554653 ACon1_000246 COC(=O)C(=C)CCCCCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M13 mock treatment -0.154 -0.165 -0.37 -0.187 -0.198 -0.46 -0.256 -0.25230340333092 -0.494993154164573 -0.7691 -0.9932 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M14 mock treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 -0.047 -0.0433034033309196 -0.0849567937564391 0.0301 0.1629 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M15 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.04 -0.0363034033309196 -0.0712235185274585 -0.2059 -0.7599 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M16 compound treatment -0.091 -0.102 -0.23 0.1 0.0894 0.21 -0.134 -0.13030340333092 -0.255641785888055 -0.1591 -0.3945 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M17 compound treatment 0.083 0.0718 0.16 -0.1 -0.111 -0.26 -0.22 -0.21630340333092 -0.424364881558388 -0.3017 -0.5765 1502018 ACon1_000249 COc1ccc2oc(cc(=O)c2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M18 compound treatment 0.222 0.211 0.48 0.042 0.0314 0.07 0.218 0.22169659666908 0.43494576848354 0.5682 0.8762 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M19 compound treatment -0.5 -0.511 -1.15 -0.2 -0.211 -0.5 -0.573 -0.56930340333092 -1.11691433239126 -1.5961 -0.9504 1012 ACon1_000251 Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M20 compound treatment -0.083 -0.0942 -0.21 -0.222 -0.233 -0.55 -0.053 -0.0493034033309196 -0.0967281725241367 -0.4943 -0.831 3559846 ACon1_000252 OC[C@H]1O[C@@H](Oc2ccccc2/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M21 compound treatment -0.333 -0.344 -0.78 -0.2 -0.211 -0.5 -0.505 -0.50130340333092 -0.983505373024025 -1.3017 -0.9664 3559747 ACon1_000253 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M22 compound treatment 0.154 0.143 0.32 -0.2 -0.211 -0.5 0.201 0.20469659666908 0.40159352864173 0.1317 0.1844 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M23 compound treatment -0.455 -0.466 -1.05 -0.4 -0.411 -0.97 -0.473 -0.46930340333092 -0.920724686262971 -1.6959 -0.9985 3559655 ACon1_000255 COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(OC)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 M24 compound treatment -0.182 -0.193 -0.44 0.091 0.0804 0.19 -0.218 -0.21430340333092 -0.420441088635822 -0.3849 -0.607 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N01 compound treatment -1.278 -1.29 -2.91 -0.2 -0.211 -0.5 0.019 0.0226965966690804 0.0445283726882349 -1.938 -0.6574 3558015 ACon1_000257 COc1c(O)cc2OC(CC(=O)c2c1O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N02 compound treatment 0.167 0.156 0.35 0.182 0.171 0.4 0.192 0.19569659666908 0.383936460490183 0.6573 0.9984 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N03 compound treatment -0.2 -0.211 -0.48 0.3 0.289 0.68 -0.944 -0.94030340333092 -1.84477791952724 -0.9468 -0.468 3557706 ACon1_000259 O=C(CCCCCC/C=C/c1ccc2OCOc2c1)N3CCCCC3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N04 compound treatment -1.294 -1.31 -2.94 -0.692 -0.703 -1.65 -1.656 -1.65230340333092 -3.24164819996069 -4.5243 -0.9669 1538 ACon1_000260 Oc1ccc(c(O)c1)c2oc3cc(O)cc(O)c3c(=O)c2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N05 compound treatment -0.1 -0.111 -0.25 0.1 0.0894 0.21 -0.265 -0.26130340333092 -0.51265022231612 -0.3192 -0.5249 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N06 compound treatment 0.353 0.342 0.77 -0.031 -0.0416 -0.1 0.408 0.41169659666908 0.807706096127298 0.8547 0.7628 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N07 compound treatment -0.7 -0.711 -1.6 0.0 -0.0106 -0.02 0.021 0.0246965966690804 0.0484521656108008 -0.9119 -0.5685 3553729 ACon1_000263 CC(CO)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N08 compound treatment 0.4 0.389 0.88 0.111 0.1 0.24 0.111 0.11469659666908 0.225022847126265 0.7723 0.8258 3614345 ACon1_000264 CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC3C(=CCC4C(C)(CCCC34C)C(=O)O)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N09 mock treatment 0.5 0.489 1.1 0.1 0.0894 0.21 -0.094 -0.0903034033309196 -0.177165927436737 0.6553 0.577 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N10 mock treatment 0.1 0.0888 0.2 -0.111 -0.122 -0.29 -0.136 -0.13230340333092 -0.259565578810621 -0.1994 -0.4583 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N11 compound treatment 0.462 0.451 1.02 0.273 0.262 0.62 0.329 0.33269659666908 0.652716275685946 1.32 0.9731 3559351 ACon1_000265 CCCCC(CCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N12 compound treatment -0.154 -0.165 -0.37 0.0 -0.0106 -0.02 0.306 0.30969659666908 0.607592657076439 0.1215 0.1704 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N13 mock treatment -0.111 -0.122 -0.28 0.0 -0.0106 -0.02 -0.47 -0.46630340333092 -0.914838996879122 -0.7015 -0.7341 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N14 mock treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.286 -0.28230340333092 -0.553850048003061 -0.2303 -0.395 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N15 compound treatment -0.182 -0.193 -0.44 -0.333 -0.344 -0.81 -0.812 -0.80830340333092 -1.58580758663789 -1.6336 -0.8915 2181 ACon1_000267 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3cc(O)c(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N16 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 0.04 0.0436965966690804 0.0857281983751767 0.221 0.6615 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N17 compound treatment -0.3 -0.311 -0.7 -0.111 -0.122 -0.29 -0.388 -0.38430340333092 -0.753963487053921 -1.0054 -0.9407 3557477 ACon1_000269 Oc1ccc2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N18 compound treatment 0.176 0.165 0.37 -0.031 -0.0416 -0.1 0.406 0.40969659666908 0.803782303204733 0.6221 0.6983 270 ACon1_000270 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N19 compound treatment 0.111 0.0998 0.23 0.0 -0.0106 -0.02 -0.132 -0.12830340333092 -0.251717992965489 -0.0298 -0.088 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N20 compound treatment 0.529 0.518 1.17 0.111 0.1 0.24 0.026 0.0296965966690804 0.0582616479172155 0.8439 0.7078 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N21 compound treatment 0.833 0.822 1.85 0.111 0.1 0.24 0.416 0.41969659666908 0.823401267817562 1.6813 0.8238 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N22 compound treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 0.419 0.42269659666908 0.829286957201411 0.6006 0.6963 3552601 ACon1_000274 C[C@@H](CC[C@H]1C(=CC(=O)C2C(C)(C)CCC[C@]12C)C)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N23 compound treatment -0.833 -0.844 -1.9 -0.5 -0.511 -1.2 -0.332 -0.32830340333092 -0.644097285222077 -2.1639 -0.9245 1307633 ACon1_000275 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 N24 compound treatment 0.077 0.0658 0.15 -0.111 -0.122 -0.29 0.156 0.15969659666908 0.313308187883998 0.1014 0.2257 3557790 ACon1_000276 CC1CCC(=O)C2(O)CC(=O)C3C(C3(C)C)C12C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O01 compound treatment 0.769 0.758 1.71 0.7 0.689 1.62 0.317 0.32069659666908 0.629173518150551 2.2858 0.9376 3559471 ACon1_000277 C[C@@]12CCCC(=C)[C@@H]2C[C@@](O)(CC1)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O02 compound treatment 0.083 0.0718 0.16 -0.214 -0.225 -0.53 -0.063 -0.0593034033309196 -0.116347137136966 -0.2787 -0.4936 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O03 compound treatment -0.692 -0.703 -1.58 -0.1 -0.111 -0.26 -0.524 -0.52030340333092 -1.0207814057884 -1.6546 -0.8694 2069231 ACon1_000279 CC(=CCc1cc(ccc1O)C(=O)C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O04 compound treatment -1.588 -1.6 -3.6 -1.846 -1.86 -4.37 -3.847 -3.84330340333092 -7.54016334663161 -8.9561 -0.9498 2091975 ACon1_000280 C/C=C/C=C/[C@H]1Cc2cc(O)cc(O)c2O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O05 compound treatment 0.167 0.156 0.35 0.2 0.189 0.45 0.225 0.22869659666908 0.44867904371252 0.7191 0.9941 3559534 ACon1_000281 CC1C[C@@H]2OC(=O)C(=C)C2C[C@]34O[C@]4(C)CCC13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O06 compound treatment -0.412 -0.423 -0.95 0.022 0.0114 0.03 -0.509 -0.50530340333092 -0.991352958869157 -1.1076 -0.8049 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O07 compound treatment 0.357 0.346 0.78 0.0 -0.0106 -0.02 -0.422 -0.41830340333092 -0.820667966737541 -0.0381 -0.0337 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O08 compound treatment -0.083 -0.0942 -0.21 0.308 0.297 0.7 -0.056 -0.0523034033309196 -0.102613861907986 0.2222 0.3009 1000088 ACon1_000284 OC1C(Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O09 compound treatment 0.0 -0.0112 -0.03 -0.5 -0.511 -1.2 -0.344 -0.34030340333092 -0.667640042757472 -1.0935 -0.7956 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O10 compound treatment -0.429 -0.44 -0.99 -0.875 -0.886 -2.08 -0.575 -0.57130340333092 -1.12083812531383 -2.4227 -0.9444 3554190 ACon1_000286 CCC/C=C/C=C/C1C[C@@H](O)[C@@H](O)C(=O)[C@H]1CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O11 mock treatment -0.214 -0.225 -0.51 -0.462 -0.473 -1.11 -0.155 -0.15130340333092 -0.296841611574997 -1.1063 -0.8796 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O12 mock treatment 0.0 -0.0112 -0.03 -0.105 -0.116 -0.27 -0.597 -0.59330340333092 -1.16399984746206 -0.8436 -0.7056 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O13 compound treatment 1.083 1.07 2.32 1.7 1.69 2.98 1.248 1.25169659666908 2.19553928066181 4.3315 0.9906 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O14 compound treatment -0.429 -0.44 -0.99 0.0 -0.0106 -0.02 -1.396 -1.39230340333092 -2.73155512002712 -2.1643 -0.7447 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O15 compound treatment 0.462 0.451 1.02 0.364 0.353 0.83 0.762 0.76569659666908 1.50221744342146 1.934 0.9694 3559563 ACon1_000289 CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@](C)(O)C=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O16 compound treatment -0.308 -0.319 -0.72 -0.909 -0.92 -2.16 -1.782 -1.77830340333092 -3.48884715408234 -3.6786 -0.8827 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O17 compound treatment 0.077 0.0658 0.15 0.083 0.0724 0.17 0.506 0.50969659666908 0.999971949333026 0.7614 0.7427 3559643 ACon1_000291 OC(CCc1ccccc1)CC(=O)/C=C/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O18 compound treatment 0.063 0.0518 0.12 0.022 0.0114 0.03 0.117 0.12069659666908 0.236794225893963 0.2197 0.8277 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O19 compound treatment -0.167 -0.178 -0.4 -0.3 -0.311 -0.73 -0.66 -0.65630340333092 -1.28759932452288 -1.3971 -0.9108 1071301 ACon1_000293 COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O20 compound treatment -0.077 -0.0882 -0.2 0.538 0.527 1.24 0.42 0.42369659666908 0.831248853662694 1.0815 0.7178 3557261 ACon1_000294 OC(=O)CCC(=O)Cc1ccccc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O21 compound treatment -0.733 -0.744 -1.68 -0.417 -0.428 -1.01 -0.582 -0.57830340333092 -1.13457140054281 -2.2042 -0.9748 1010377 ACon1_000295 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O22 compound treatment -0.231 -0.242 -0.55 0.063 0.0524 0.12 -0.204 -0.20030340333092 -0.39297453817786 -0.4708 -0.6886 3557778 ACon1_000296 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@@](C)(CO)CCC[C@]12C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O23 compound treatment 0.154 0.143 0.32 0.077 0.0664 0.16 0.164 0.16769659666908 0.329003359574261 0.466 0.9587 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 O24 compound treatment -0.133 -0.144 -0.32 -0.81 -0.821 -1.93 -0.223 -0.21930340333092 -0.430250570942236 -1.5505 -0.7736 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P01 compound treatment 0.375 0.364 0.82 0.4 0.389 0.92 1.333 1.33669659666908 2.26292470706927 2.3089 0.8965 3554303 ACon1_000299 CCCCCCCCCC[C@H](C(=O)O)[C@@]1(CCC(=O)O1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P02 compound treatment -0.684 -0.695 -1.57 -1.263 -1.27 -3.0 -1.053 -1.04930340333092 -2.05862463380708 -3.823 -0.9658 3553173 ACon1_000300 CC(=C)[C@@H]1CC[C@](C)(O)[C@H](C1)OC(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P03 compound treatment 0.4 0.389 0.88 0.0 -0.0106 -0.02 0.806 0.80969659666908 1.58854088771791 1.4088 0.7764 3557492 ACon1_000301 CC12CC3(CC2C1CC34)CCC5C(CO)(CO)CC(O)CC45C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P04 compound treatment 0.071 0.0598 0.13 0.25 0.239 0.56 -0.055 -0.0513034033309196 -0.100651965446703 0.3449 0.5868 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P05 compound treatment -0.214 -0.225 -0.51 -0.143 -0.154 -0.36 -0.365 -0.36130340333092 -0.708839868444414 -0.9109 -0.9652 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P06 compound treatment -0.133 -0.144 -0.32 0.053 0.0424 0.1 -0.247 -0.24330340333092 -0.477336086013027 -0.4056 -0.6921 3614348 ACon1_000304 COc1cc(O)c2C(=O)OC(O)(CO)C(C)c2c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P07 compound treatment -0.357 -0.368 -0.83 -0.692 -0.703 -1.65 -0.285 -0.28130340333092 -0.551888151541779 -1.752 -0.9078 3557880 ACon1_000305 COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P08 compound treatment -0.263 -0.274 -0.62 -0.316 -0.327 -0.77 -0.33 -0.32630340333092 -0.640173492299511 -1.17 -0.9952 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P09 compound treatment -0.294 -0.305 -0.69 -0.235 -0.246 -0.58 0.288 0.29169659666908 0.572278520773346 -0.4003 -0.3758 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P10 compound treatment 0.5 0.489 1.1 0.05 0.0394 0.09 -0.653 -0.64930340333092 -1.2738660492939 -0.0458 -0.0271 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P11 mock treatment -0.261 -0.272 -0.61 -0.294 -0.305 -0.72 -0.249 -0.24530340333092 -0.481259878935593 -1.0457 -0.9875 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P12 mock treatment -0.143 -0.154 -0.35 -0.333 -0.344 -0.81 -0.213 -0.20930340333092 -0.410631606329407 -0.9044 -0.9315 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P13 compound treatment -1.471 -1.48 -3.34 -0.059 -0.0696 -0.16 1.29 1.29369659666908 2.22940709557196 -0.7362 -0.1831 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P14 compound treatment 0.059 0.0478 0.11 -0.118 -0.129 -0.3 0.209 0.21269659666908 0.417288700331993 0.1285 0.2441 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P15 compound treatment -0.375 -0.386 -0.87 -0.071 -0.0816 -0.19 0.192 0.19569659666908 0.383936460490183 -0.3917 -0.4036 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P16 compound treatment 0.267 0.256 0.58 0.357 0.346 0.81 0.615 0.61869659666908 1.21381866361287 1.5042 0.9571 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P17 compound treatment -0.095 -0.106 -0.24 -0.077 -0.0876 -0.21 -0.248 -0.24430340333092 -0.47929798247431 -0.5338 -0.9301 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P18 compound treatment -0.333 -0.344 -0.78 -0.235 -0.246 -0.58 -0.147 -0.14330340333092 -0.281146439884733 -0.9438 -0.9369 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P19 compound treatment 0.214 0.203 0.46 0.143 0.132 0.31 0.075 0.0786965966690804 0.15439457452008 0.5329 0.9279 3557267 ACon1_000315 NC(=O)Cc1ccc(O)c(Cl)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P20 compound treatment -0.368 -0.379 -0.85 -0.294 -0.305 -0.72 -0.839 -0.83530340333092 -1.63877879109253 -1.8533 -0.9349 3557599 ACon1_000316 C[C@H]1CCC(CC=C1CCC(=O)C)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P21 compound treatment -0.467 -0.478 -1.08 -0.267 -0.278 -0.65 -0.107 -0.10330340333092 -0.202670581433415 -1.1163 -0.8746 3614352 ACon1_000317 COc1ccc(cc1)C(=O)O[C@H]2CC(=CCC3(C)CC[C@@](O)(C(C)C)[C@H]23)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P22 compound treatment 0.214 0.203 0.46 -0.333 -0.344 -0.81 0.408 0.41169659666908 0.807706096127298 0.2636 0.2142 3557663 ACon1_000318 C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P23 compound treatment -0.13 -0.141 -0.32 -0.056 -0.0666 -0.16 -0.289 -0.28530340333092 -0.55973573738691 -0.5973 -0.9014 1113986 ACon1_000319 O=c1cccc2C3CNCC(C3)Cn21 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2290 P24 compound treatment -0.533 -0.544 -1.23 -0.667 -0.678 -1.59 -0.563 -0.55930340333092 -1.09729536777844 -2.262 -0.9873 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A01 compound treatment -0.154 -0.165 -0.37 0.0 -0.0106 -0.02 -0.152 -0.14830340333092 -0.290955922191148 -0.3973 -0.8397 3557665 ACon1_000321 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A02 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 -0.187 -0.18330340333092 -0.359622298336051 -0.4539 -0.841 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A03 compound treatment 0.083 0.0718 0.16 0.091 0.0804 0.19 0.09 0.0936965966690804 0.183823021439324 0.3088 0.9978 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A04 compound treatment 0.364 0.353 0.8 0.1 0.0894 0.21 -0.146 -0.14230340333092 -0.27918454342345 0.4194 0.4828 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A05 compound treatment 0.154 0.143 0.32 -0.1 -0.111 -0.26 0.074 0.0776965966690804 0.152432678058797 0.1237 0.2804 3558051 ACon1_000325 COc1cc2ccc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A06 compound treatment 0.077 0.0658 0.15 0.154 0.143 0.34 0.316 0.31969659666908 0.627211621689268 0.6426 0.8833 3558231 ACon1_000326 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3cc(O)c(OC)c(OC)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A07 compound treatment -0.5 -0.511 -1.15 -1.3 -1.31 -3.08 -1.815 -1.81130340333092 -3.55358973730468 -4.4969 -0.9284 3558131 ACon1_000327 OCC1OC(Oc2cc(O)cc(/C=C/c3ccccc3)c2)C(O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A08 compound treatment -0.429 -0.44 -0.99 -0.909 -0.92 -2.16 -0.496 -0.49230340333092 -0.965848304872479 -2.3794 -0.9264 3553198 ACon1_000328 CC(=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A09 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.103 -0.0993034033309196 -0.194822995588284 -0.1414 -0.7141 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A10 compound treatment 0.067 0.0558 0.13 0.1 0.0894 0.21 0.183 0.18669659666908 0.366279392338637 0.4056 0.9202 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A11 compound treatment 0.727 0.716 1.61 0.5 0.489 1.15 0.72 0.72369659666908 1.41981779204758 2.416 0.9909 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A12 compound treatment -0.091 -0.102 -0.23 0.333 0.322 0.76 -0.351 -0.34730340333092 -0.681373317986453 -0.0884 -0.0846 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A13 mock treatment 0.111 0.0998 0.23 0.0 -0.0106 -0.02 -0.262 -0.25830340333092 -0.506764532932271 -0.177 -0.319 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A14 mock treatment -0.167 -0.178 -0.4 -0.182 -0.193 -0.45 -0.289 -0.28530340333092 -0.55973573738691 -0.8166 -0.9904 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A15 compound treatment 0.154 0.143 0.32 0.167 0.156 0.37 -0.318 -0.31430340333092 -0.616630734764116 0.0423 0.0538 3553760 ACon1_000333 CC(O)CCCCC(C(=O)O)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A16 compound treatment -0.333 -0.344 -0.78 -0.222 -0.233 -0.55 -0.525 -0.52130340333092 -1.02274330224968 -1.3543 -0.9705 3559671 ACon1_000334 CC(CCOC(=O)C)CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A17 compound treatment 0.167 0.156 0.35 -0.1 -0.111 -0.26 0.045 0.0486965966690804 0.0955376806815914 0.1078 0.2408 3559515 ACon1_000335 COC(=O)/C=C(\C)/CCC1(C)C(C)CCC2(C)C1CC(=O)C=C2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A18 compound treatment 0.4 0.389 0.88 0.143 0.132 0.31 0.195 0.19869659666908 0.389822149874032 0.9109 0.9032 2082296 ACon1_000336 O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A19 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 0.04 0.0436965966690804 0.0857281983751767 -0.1152 -0.419 3553961 ACon1_000337 CC1CC(=O)C2=C(C1)C(Cl)C(O)C3(O)C(O)c4c(O)cccc4C(=O)C23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A20 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 -0.236 -0.23230340333092 -0.455755224938915 -0.0916 -0.1641 3557551 ACon1_000338 COc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c3C(=O)CC(Oc13)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A21 compound treatment -0.667 -0.678 -1.53 0.111 0.1 0.24 -0.147 -0.14330340333092 -0.281146439884733 -0.9085 -0.5779 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A22 compound treatment -0.5 -0.511 -1.15 -0.2 -0.211 -0.5 0.177 0.18069659666908 0.354508013570939 -0.7466 -0.5728 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A23 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.098 -0.0943034033309196 -0.185013513281869 -0.2542 -0.8573 3557890 ACon1_000341 COc1cc(cc(OC)c1OC)C(=O)OC2OC(CO)C(O)C(O)C2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 A24 compound treatment 0.0 -0.0112 -0.03 0.167 0.156 0.37 -0.308 -0.30430340333092 -0.597011770151286 -0.1468 -0.2092 3558223 ACon1_000342 COc1cc(O)cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B01 compound treatment 0.375 0.364 0.82 0.0 -0.0106 -0.02 0.006 0.00969659666908038 0.0190237186915567 0.4701 0.5728 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B02 compound treatment 0.25 0.239 0.54 0.1 0.0894 0.21 0.312 0.31569659666908 0.619364035844136 0.7898 0.9324 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B03 compound treatment 0.308 0.297 0.67 0.375 0.364 0.86 -0.069 -0.0653034033309196 -0.128118515904664 0.8073 0.7372 3557417 ACon1_000345 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C[C@]12C)C(C)(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B04 compound treatment -0.545 -0.556 -1.25 -0.5 -0.511 -1.2 -0.967 -0.96330340333092 -1.88990153813674 -2.5084 -0.9774 3559419 ACon1_000346 COC(=O)/C=C/c1ccc(OC)c(/C=C/C(C)(C)O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B05 compound treatment 0.25 0.239 0.54 0.111 0.1 0.24 0.05 0.0536965966690804 0.105347162988006 0.508 0.8506 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B06 compound treatment 0.2 0.189 0.43 -0.316 -0.327 -0.77 -0.052 -0.0483034033309196 -0.0947662760628537 -0.2525 -0.2859 3555950 ACon1_000348 Oc1cccc(C(=O)NCC[C@@H](CNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B07 compound treatment -0.1 -0.111 -0.25 -0.2 -0.211 -0.5 -0.559 -0.55530340333092 -1.0894477819333 -1.0597 -0.8666 3555286 ACon1_000349 COc1ccc2[C@H](C)[C@H]3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B08 compound treatment 0.25 0.239 0.54 -0.444 -0.455 -1.07 -0.537 -0.53330340333092 -1.04628605978508 -0.9107 -0.5728 715 ACon1_000350 COc1c2ccoc2c(OC)c3oc(C)cc(=O)c13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B09 compound treatment -0.667 -0.678 -1.53 -0.111 -0.122 -0.29 -0.08 -0.0763034033309196 -0.149699376978776 -1.1341 -0.7259 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B10 compound treatment -0.1 -0.111 -0.25 -0.222 -0.233 -0.55 -0.159 -0.15530340333092 -0.304689197420128 -0.6365 -0.9436 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B11 compound treatment -0.4 -0.411 -0.93 0.182 0.171 0.4 0.118 0.12169659666908 0.238756122355246 -0.1644 -0.1583 1352 ACon1_000353 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B12 compound treatment -0.308 -0.319 -0.72 -0.333 -0.344 -0.81 -0.804 -0.80030340333092 -1.57011241494762 -1.7885 -0.9379 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B13 mock treatment -0.429 -0.44 -0.99 -0.5 -0.511 -1.2 -0.287 -0.28330340333092 -0.555811944464344 -1.5872 -0.9596 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B14 mock treatment -1.467 -1.48 -3.33 0.091 0.0804 0.19 -0.076 -0.0723034033309196 -0.141851791133644 -1.8963 -0.5677 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B15 compound treatment -0.769 -0.78 -1.76 0.111 0.1 0.24 -0.309 -0.30530340333092 -0.598973666612569 -1.2247 -0.654 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B16 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.002 0.00569659666908038 0.011176132846425 0.2144 0.5554 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B17 compound treatment 0.083 0.0718 0.16 -0.333 -0.344 -0.81 -0.486 -0.48230340333092 -0.946229340259649 -0.9195 -0.7327 3559769 ACon1_000357 COc1cc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B18 compound treatment 0.176 0.165 0.37 -0.167 -0.178 -0.42 -0.797 -0.79330340333092 -1.55637913971864 -0.9253 -0.5595 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B19 compound treatment -0.545 -0.556 -1.25 -1.0 -1.01 -2.38 -1.369 -1.36530340333092 -2.67858391557249 -3.6428 -0.96 3559817 ACon1_000359 COc1c(CC=C(C)C)cc(cc1CC=C(C)C)C2CC(=O)c3c(O)cc(O)cc3O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B20 compound treatment -0.1 -0.111 -0.25 -0.222 -0.233 -0.55 -0.342 -0.33830340333092 -0.663716249834906 -0.8438 -0.9418 3554713 ACon1_000360 COC(=O)c1cc(OC)cc(OC)c1C(=O)c2coc(/C=C/C)c(OC)c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B21 compound treatment 0.333 0.322 0.73 -0.778 -0.789 -1.86 -0.164 -0.16030340333092 -0.314498679726543 -0.8338 -0.4135 3553590 ACon1_000361 CC(C)C1CCC2(C)CCC(O)C(C)(O)C2C1OC(=O)/C=C/c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B22 compound treatment 0.3 0.289 0.65 -0.111 -0.122 -0.29 0.117 0.12069659666908 0.236794225893963 0.3474 0.4636 3558127 ACon1_000362 OCC1OC(OC2OC=CC3(O)C(OC(=O)c4ccc(O)cc4)C=C(CO)C23)C(O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B23 compound treatment 0.2 0.189 0.43 0.091 0.0804 0.19 0.166 0.16969659666908 0.332927152496827 0.5472 0.9557 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 B24 compound treatment 0.231 0.22 0.5 0.222 0.211 0.5 -0.132 -0.12830340333092 -0.251717992965489 0.4279 0.5737 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C01 compound treatment -0.167 -0.178 -0.4 -0.333 -0.344 -0.81 0.114 0.11769659666908 0.230908536510114 -0.5652 -0.6067 3557813 ACon1_000365 OC1COC(Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c4ccc(O)c(O)c4)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C02 compound treatment 0.118 0.107 0.24 -0.231 -0.242 -0.57 -0.283 -0.27930340333092 -0.547964358619213 -0.5055 -0.6124 3558044 ACon1_000366 OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C03 compound treatment -0.182 -0.193 -0.44 0.455 0.444 1.05 -1.154 -1.15030340333092 -2.25677617639665 -0.9507 -0.3765 3557757 ACon1_000367 COc1cc(O)cc2occ(c3ccc(O)cc3)c(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C04 compound treatment 0.091 0.0798 0.18 -0.1 -0.111 -0.26 -0.15 -0.14630340333092 -0.287032129268582 -0.212 -0.4964 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C05 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.223 -0.21930340333092 -0.430250570942236 -0.4131 -0.8207 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C06 compound treatment 0.071 0.0598 0.13 0.059 0.0484 0.11 -0.275 -0.27130340333092 -0.532269186928949 -0.1637 -0.2919 3554832 ACon1_000370 COc1cc(c(OC)cc1O)c2coc3cc(O)cc(O)c3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C07 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 -0.335 -0.33130340333092 -0.649982974605926 -0.6758 -0.8266 3558135 ACon1_000371 COc1cc2OC(CC(=O)c2c(OC)c1C)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C08 compound treatment -0.077 -0.0882 -0.2 0.308 0.297 0.7 0.118 0.12169659666908 0.238756122355246 0.4271 0.5579 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C09 compound treatment 0.125 0.114 0.26 0.0 -0.0106 -0.02 -0.098 -0.0943034033309196 -0.185013513281869 0.0269 0.0849 703 ACon1_000373 OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C10 compound treatment 0.143 0.132 0.3 0.133 0.122 0.29 0.137 0.14069659666908 0.276032155119622 0.4972 0.9995 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C11 mock treatment -0.25 -0.261 -0.59 -0.083 -0.0936 -0.22 -0.254 -0.25030340333092 -0.491069361242007 -0.7505 -0.9409 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C12 mock treatment -0.133 -0.144 -0.32 -0.062 -0.0726 -0.17 -0.246 -0.24230340333092 -0.475374189551744 -0.5607 -0.9335 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C13 compound treatment 0.25 0.239 0.54 -0.471 -0.482 -1.13 0.728 0.73169659666908 1.43551296373784 0.4855 0.2547 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C14 compound treatment 0.077 0.0658 0.15 0.667 0.656 1.54 -0.139 -0.13530340333092 -0.26545126819447 0.824 0.5235 3557399 ACon1_000376 OC1C=CC(O)C23OC13C(O)C=CC42Oc5cccc6cccc(O4)c56 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C15 mock treatment -0.273 -0.284 -0.64 -0.3 -0.311 -0.73 0.237 0.24069659666908 0.472221801247916 -0.519 -0.4804 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C16 mock treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.134 -0.13030340333092 -0.255641785888055 -0.3123 -0.8543 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C17 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 -0.175 -0.17130340333092 -0.336079540800655 0.0139 0.0272 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C18 compound treatment 0.077 0.0658 0.15 -0.36 -0.371 -0.87 0.016 0.0196965966690804 0.0386426833043861 -0.3954 -0.4466 3557463 ACon1_000378 COc1cc(oc(=O)c1)C2C3(O)CC4OC(=O)C3(O)C(C(=O)c5ccccc5)C2(O)C4O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C19 compound treatment -0.818 -0.829 -1.87 -0.6 -0.611 -1.44 -1.533 -1.52930340333092 -3.00033493522289 -3.6406 -0.9542 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C20 compound treatment 0.0 -0.0112 -0.03 -0.308 -0.319 -0.75 0.072 0.0756965966690804 0.148508885136231 -0.3615 -0.4729 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C21 compound treatment 0.688 0.677 1.53 0.091 0.0804 0.19 0.365 0.36869659666908 0.723344548292132 1.4076 0.8285 3557766 ACon1_000381 CC1=C2C/C=C(\C)/C(C/C=C(\C)/CC2OC1=O)OC3OC(CO)C(O)C(O)C3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C22 compound treatment 0.0 -0.0112 -0.03 0.4 0.389 0.92 -0.131 -0.12730340333092 -0.249756096504206 0.3702 0.3897 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C23 compound treatment -1.4 -1.41 -3.18 -1.4 -1.41 -3.32 -2.18 -2.17630340333092 -4.26968194567295 -6.2174 -0.991 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 C24 compound treatment 0.0 -0.0112 -0.03 -0.071 -0.0816 -0.19 -0.573 -0.56930340333092 -1.11691433239126 -0.7702 -0.6794 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D01 compound treatment 0.444 0.433 0.98 0.25 0.239 0.56 -0.075 -0.0713034033309196 -0.139889894672361 0.8077 0.7115 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D02 compound treatment 0.0 -0.0112 -0.03 0.174 0.163 0.38 0.111 0.11469659666908 0.225022847126265 0.3373 0.7561 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D03 compound treatment -0.867 -0.878 -1.98 0.188 0.177 0.42 0.004 0.00769659666908038 0.0150999257689909 -0.8931 -0.4415 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D04 compound treatment -0.118 -0.129 -0.29 0.235 0.224 0.53 -0.2 -0.19630340333092 -0.385126952332729 -0.0856 -0.1197 3559732 ACon1_000388 CC1=C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]3[C@H]1CC[C@@]3(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D05 compound treatment -0.286 -0.297 -0.67 -0.071 -0.0816 -0.19 -0.187 -0.18330340333092 -0.359622298336051 -0.7052 -0.8993 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D06 compound treatment -0.133 -0.144 -0.32 -0.308 -0.319 -0.75 -0.006 -0.00230340333091962 -0.00451903884383854 -0.6229 -0.7626 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D07 compound treatment 0.214 0.203 0.46 -0.214 -0.225 -0.53 0.253 0.25669659666908 0.503612144628443 0.2497 0.2899 3557737 ACon1_000391 CCCCCC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D08 compound treatment 0.188 0.177 0.4 0.133 0.122 0.29 -0.358 -0.35430340333092 -0.695106593215433 -0.0049 -0.0058 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D09 compound treatment 0.2 0.189 0.43 0.143 0.132 0.31 -1.984 -1.98030340333092 -3.88515023926149 -1.8175 -0.4636 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D10 compound treatment 0.143 0.132 0.3 0.471 0.46 1.08 0.047 0.0506965966690804 0.0994614736041572 0.8543 0.7577 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D11 mock treatment -0.333 -0.344 -0.78 -0.105 -0.116 -0.27 -0.366 -0.36230340333092 -0.710801764905697 -1.0153 -0.9342 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D12 mock treatment -0.286 -0.297 -0.67 -0.214 -0.225 -0.53 0.148 0.15169659666908 0.297613016193734 -0.5199 -0.5754 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D13 compound treatment 0.111 0.0998 0.23 -0.437 -0.448 -1.05 0.065 0.0686965966690804 0.13477560990725 -0.4002 -0.3688 3557863 ACon1_000395 CCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D14 compound treatment -0.75 -0.761 -1.72 -0.818 -0.829 -1.95 -1.283 -1.27930340333092 -2.50986081990215 -3.565 -0.9871 3558515 ACon1_000396 C[C@H]1Oc2c(C(CC(=O)O)c3ccccc3)c4OC(C)(C)C=Cc4c(O)c2C(=O)[C@H]1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D15 mock treatment -0.4 -0.411 -0.93 -0.588 -0.599 -1.41 -1.042 -1.03830340333092 -2.03704377273296 -2.5242 -0.9546 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D16 mock treatment 0.067 0.0558 0.13 -0.133 -0.144 -0.34 -0.041 -0.0373034033309196 -0.0731854149887414 -0.1646 -0.4476 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D17 compound treatment -0.071 -0.0822 -0.19 0.071 0.0604 0.14 -0.078 -0.0743034033309196 -0.14577558405621 -0.109 -0.3962 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D18 compound treatment -0.143 -0.154 -0.35 -0.071 -0.0816 -0.19 -0.519 -0.51530340333092 -1.01097192348199 -0.8951 -0.8241 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D19 compound treatment -0.357 -0.368 -0.83 -0.846 -0.857 -2.02 -0.249 -0.24530340333092 -0.481259878935593 -1.9204 -0.8605 3559700 ACon1_000399 CO[C@@H]1C[C@@]2(CC=C)[C@H](C)[C@H](OC2=C(OC)C1=O)c3ccc4OCOc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D20 compound treatment 0.15 0.139 0.31 0.05 0.0394 0.09 0.293 0.29669659666908 0.58208800307976 0.5703 0.8545 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D21 compound treatment -1.0 -1.01 -2.28 -0.923 -0.934 -2.2 -0.561 -0.55730340333092 -1.09337157485587 -3.2152 -0.9601 3559727 ACon1_000401 COC(=O)CC(C)CC[C@H]1C(=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D22 compound treatment -0.357 -0.368 -0.83 0.412 0.401 0.94 -0.573 -0.56930340333092 -1.11691433239126 -0.5788 -0.3442 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D23 compound treatment -0.6 -0.611 -1.38 -0.412 -0.423 -0.99 -0.978 -0.97430340333092 -1.91148239921086 -2.4729 -0.967 3553349 ACon1_000403 CC(=O)O[C@H]1CC(=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@@]2(C)C1)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 D24 compound treatment -0.714 -0.725 -1.63 -0.714 -0.725 -1.7 -0.066 -0.0623034033309196 -0.122232826520815 -1.9984 -0.8451 3554883 ACon1_000404 COc1cc(ccc1O)c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E01 mock treatment -0.053 -0.0642 -0.14 -0.077 -0.0876 -0.21 -0.359 -0.35530340333092 -0.697068489676716 -0.6049 -0.8162 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E02 mock treatment -0.083 -0.0942 -0.21 0.091 0.0804 0.19 0.012 0.0156965966690804 0.0307950974592544 0.0044 0.0156 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E03 compound treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 -0.196 -0.19230340333092 -0.377279366487597 0.0786 0.1195 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E04 compound treatment 0.273 0.262 0.59 0.2 0.189 0.45 -0.092 -0.0883034033309196 -0.173242134514171 0.498 0.6557 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E05 compound treatment -0.182 -0.193 -0.44 -0.2 -0.211 -0.5 -0.314 -0.31030340333092 -0.608783148918984 -0.8889 -0.9903 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E06 compound treatment 0.2 0.189 0.43 0.1 0.0894 0.21 0.153 0.15669659666908 0.307422498500149 0.5447 0.963 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E07 compound treatment -0.091 -0.102 -0.23 -0.111 -0.122 -0.29 -0.427 -0.42330340333092 -0.830477449043956 -0.7776 -0.8563 1524104 ACon1_000409 Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E08 compound treatment -0.417 -0.428 -0.97 -0.2 -0.211 -0.5 -0.229 -0.22530340333092 -0.442021949709934 -1.0984 -0.9377 2060441 ACon1_000410 OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E09 mock treatment 0.083 0.0718 0.16 -0.222 -0.233 -0.55 -0.573 -0.56930340333092 -1.11691433239126 -0.8673 -0.6915 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E10 mock treatment -0.462 -0.473 -1.07 -0.1 -0.111 -0.26 -0.025 -0.0213034033309196 -0.0417950716082144 -0.7901 -0.7192 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E11 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.018 0.0216965966690804 0.042566476226952 0.1315 0.6085 3614358 ACon1_000411 C[C@H]1CCC[C@@H](O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E12 compound treatment 0.1 0.0888 0.2 0.25 0.239 0.56 -0.18 -0.17630340333092 -0.34588902310707 0.2411 0.3491 3553963 ACon1_000412 CC1CC(=O)C2=C(C1)C3OC3C4(O)C(O)c5c(O)cccc5C(=O)C24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E13 compound treatment -0.214 -0.225 -0.51 0.333 0.322 0.76 -0.362 -0.35830340333092 -0.702954179060565 -0.261 -0.2265 2565 ACon1_000413 COC1=CC(=O)OC1(O)C(=C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E14 compound treatment 0.308 0.297 0.67 0.167 0.156 0.37 0.229 0.23269659666908 0.456526629557652 0.8623 0.9693 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E15 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.141 -0.13730340333092 -0.269375061117035 -0.0486 -0.1419 3614360 ACon1_000415 COC1CC(=O)C2(C3C(CC(C)C)NC2=O)C(C=C(C)C3C)/C=C(\C)/CCC(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E16 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.027 -0.0233034033309196 -0.0457188645307803 -0.0553 -0.9564 3559688 ACon1_000416 COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E17 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.143 -0.13930340333092 -0.273298854039601 -0.1867 -0.6775 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E18 mock treatment 0.071 0.0598 0.13 0.1 0.0894 0.21 0.02 0.0236965966690804 0.0464902691495179 0.2261 0.8898 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E19 compound treatment -0.333 -0.344 -0.78 -0.667 -0.678 -1.59 -1.077 -1.07330340333092 -2.10571014887787 -2.5839 -0.9387 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E20 compound treatment -0.083 -0.0942 -0.21 -0.5 -0.511 -1.2 -0.638 -0.63430340333092 -1.24443760237466 -1.5345 -0.8806 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E21 compound treatment 0.5 0.489 1.1 -0.222 -0.233 -0.55 -0.1 -0.0963034033309196 -0.188937306204435 0.2112 0.1697 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E22 compound treatment -0.182 -0.193 -0.44 -0.1 -0.111 -0.26 0.014 0.0176965966690804 0.0347188903818202 -0.3815 -0.7505 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E23 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.056 0.0596965966690804 0.117118541755704 0.1571 0.727 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 E24 compound treatment 0.182 0.171 0.39 0.364 0.353 0.83 0.348 0.35169659666908 0.689992308450322 1.1007 0.9596 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F01 mock treatment 0.313 0.302 0.68 -0.143 -0.154 -0.36 -0.489 -0.48530340333092 -0.952115029643498 -0.3655 -0.2984 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F02 mock treatment 0.267 0.256 0.58 0.5 0.489 1.15 -0.088 -0.0843034033309196 -0.16539454866904 0.9022 0.6949 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F03 compound treatment 0.154 0.143 0.32 -0.111 -0.122 -0.29 0.042 0.0456965966690804 0.0896519912977426 0.0725 0.1648 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F04 compound treatment -0.077 -0.0882 -0.2 -0.111 -0.122 -0.29 -0.454 -0.45030340333092 -0.883448653498595 -0.7899 -0.8318 3559407 ACon1_000424 CC1=C2CC([C@@H](O)CC2(C)CCC1)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F05 compound treatment 0.182 0.171 0.39 -1.333 -1.34 -3.16 -0.16 -0.15630340333092 -0.306651093881411 -1.7796 -0.5563 3559280 ACon1_000425 COc1cc(cc(OC)c1O)c2cc(=O)c3c(O)c(OC)c(OC)cc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F06 compound treatment 0.059 0.0478 0.11 -0.021 -0.0316 -0.07 -0.851 -0.84730340333092 -1.66232154862792 -0.9404 -0.564 3555180 ACon1_000426 COc1ccc(CCc2cc(OC)cc(=O)o2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F07 compound treatment 0.1 0.0888 0.2 -0.1 -0.111 -0.26 -0.115 -0.11130340333092 -0.218365753123679 -0.1607 -0.4075 3559863 ACon1_000427 CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC4=NCCc5cc(OC)c(OC)cc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F08 compound treatment 0.091 0.0798 0.18 -0.333 -0.344 -0.81 -0.159 -0.15530340333092 -0.304689197420128 -0.5387 -0.6105 3553794 ACon1_000428 CC[C@H](C)/C=C(\C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F09 mock treatment 0.091 0.0798 0.18 -0.111 -0.122 -0.29 -0.083 -0.0793034033309196 -0.155585066362625 -0.1511 -0.4061 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F10 mock treatment -0.25 -0.261 -0.59 -0.182 -0.193 -0.45 0.027 0.0306965966690804 0.0602235443784985 -0.5667 -0.7604 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F11 compound treatment 0.1 0.0888 0.2 0.1 0.0894 0.21 0.121 0.12469659666908 0.244641811739095 0.3783 0.9962 3554484 ACon1_000429 CN1C(=O)c2ccccc2NC(=O)[C@@]31O[C@@H]3c4cccc(O)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F12 compound treatment 0.4 0.389 0.88 0.0 -0.0106 -0.02 -0.179 -0.17530340333092 -0.343927126645787 0.2931 0.3112 3557861 ACon1_000430 CC(=CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F13 compound treatment 0.5 0.489 1.1 0.667 0.656 1.54 -0.042 -0.0383034033309196 -0.0751473114500244 1.4843 0.7818 2060491 ACon1_000431 CC(C)CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F14 compound treatment -0.154 -0.165 -0.37 -0.583 -0.594 -1.4 -1.391 -1.38730340333092 -2.72174563772071 -2.5926 -0.8413 3552813 ACon1_000432 C[C@@H]1Oc2c(C(CC(=O)O)c3ccccc3)c4OC(C)(C)C=Cc4c(O)c2C(=O)[C@H]1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F15 compound treatment 0.0 -0.0112 -0.03 -0.778 -0.789 -1.86 -0.242 -0.23830340333092 -0.467526603706612 -1.3555 -0.7085 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F16 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.07 -0.0663034033309196 -0.130080412365947 0.0318 0.1279 3557942 ACon1_000434 CC1CCC2(C)C(CC(=O)C=C2C)C1(C)CC/C(=C\C(=O)O)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F17 mock treatment -0.1 -0.111 -0.25 -0.1 -0.111 -0.26 -0.247 -0.24330340333092 -0.477336086013027 -0.5705 -0.953 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F18 mock treatment 0.0 -0.0112 -0.03 0.282 0.271 0.64 -0.67 -0.66630340333092 -1.30721828913571 -0.4006 -0.2753 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F19 compound treatment 0.1 0.0888 0.2 -0.2 -0.211 -0.5 -0.612 -0.60830340333092 -1.1934282943813 -0.8594 -0.6573 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F20 compound treatment -0.182 -0.193 -0.44 -0.111 -0.122 -0.29 -0.364 -0.36030340333092 -0.706877971983131 -0.8246 -0.9391 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F21 compound treatment -0.273 -0.284 -0.64 -0.222 -0.233 -0.55 -0.016 -0.0123034033309196 -0.0241380034566679 -0.6996 -0.8302 3559533 ACon1_000437 C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC3=C(C)C(=O)C[C@@H]13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F22 compound treatment 0.0 -0.0112 -0.03 0.4 0.389 0.92 0.011 0.0146965966690804 0.0288332009979714 0.531 0.5791 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F23 compound treatment -0.727 -0.738 -1.66 -0.667 -0.678 -1.59 -0.885 -0.88130340333092 -1.72902602831154 -2.8792 -0.9995 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 F24 compound treatment -0.059 -0.0702 -0.16 0.0 -0.0106 -0.02 -0.344 -0.34030340333092 -0.667640042757472 -0.4912 -0.7154 1003829 ACon1_000440 CCCCCCC(O)CC=CCCCCCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G01 compound treatment -0.083 -0.0942 -0.21 -0.8 -0.811 -1.91 -0.496 -0.49230340333092 -0.965848304872479 -1.7811 -0.8292 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G02 compound treatment 0.25 0.239 0.54 0.214 0.203 0.48 -0.88 -0.87630340333092 -1.71921654600513 -0.4055 -0.2175 1119359 ACon1_000442 COc1cc2ccc(=O)oc2c(O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G03 mock treatment 0.167 0.156 0.35 -0.4 -0.411 -0.97 0.3 0.30369659666908 0.595821278308741 -0.0109 -0.0092 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G04 mock treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 -0.347 -0.34330340333092 -0.673525732141321 -0.1706 -0.2172 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G05 compound treatment 0.0 -0.0112 -0.03 -0.3 -0.311 -0.73 -0.181 -0.17730340333092 -0.347850919568353 -0.6372 -0.7871 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G06 compound treatment -0.231 -0.242 -0.55 0.273 0.262 0.62 -0.276 -0.27230340333092 -0.534231083390232 -0.2672 -0.2721 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G07 compound treatment -0.417 -0.428 -0.97 -1.9 -1.91 -4.49 -0.832 -0.82830340333092 -1.62504551586355 -4.0904 -0.8389 3558163 ACon1_000445 CC1(C)O[C@@]2(C)CC[C@@H]1CC2OC3OC(CO)C(O)C(O)C3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G08 compound treatment -0.357 -0.368 -0.83 -0.077 -0.0876 -0.21 -0.181 -0.17730340333092 -0.347850919568353 -0.7989 -0.8655 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G09 compound treatment -0.556 -0.567 -1.28 -0.417 -0.428 -1.01 -0.691 -0.68730340333092 -1.34841811482265 -2.0974 -0.9926 1658516 ACon1_000447 CC(C)(O)C(O)COc1c2ccoc2cc3oc(=O)ccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G10 compound treatment -0.077 -0.0882 -0.2 0.444 0.433 1.02 -0.135 -0.13130340333092 -0.257603682349338 0.3252 0.3038 3614362 ACon1_000448 CC(=CCC/C(=C/CCC1(C)Oc2c3CN(C(CCC(=O)O)C(=O)O)C(=O)c3cc(O)c2CC1O)/C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G11 compound treatment -0.125 -0.136 -0.31 0.143 0.132 0.31 -0.169 -0.16530340333092 -0.324308162032958 -0.1846 -0.3391 3553707 ACon1_000449 CC(CCC1C(C)(O)C(=O)C=C2C(C)(C)CCCC12C)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G12 compound treatment -0.167 -0.178 -0.4 -0.286 -0.297 -0.7 -0.566 -0.56230340333092 -1.10318105716228 -1.2716 -0.9311 3554773 ACon1_000450 COc1c(O)ccc2oc3c(OC)c4OC5(C)CCCC(O5)c4c(O)c3c(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G13 compound treatment -0.533 -0.544 -1.23 -1.786 -1.8 -4.23 -0.118 -0.11430340333092 -0.224251442507528 -3.2778 -0.7438 3553974 ACon1_000451 CC1CC(=O)OC(C)C(O)/C=C/C(=O)OC(C)C(O)/C=C/C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G14 compound treatment 0.429 0.418 0.94 -0.071 -0.0816 -0.19 0.168 0.17169659666908 0.336850945419393 0.6274 0.616 3555129 ACon1_000452 COc1ccc(cc1)C2(O)C(O)C(=O)Nc3ccccc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G15 compound treatment 0.25 0.239 0.54 0.286 0.275 0.65 0.088 0.0916965966690804 0.179899228516758 0.7887 0.9157 3557302 ACon1_000453 CC(=O)NCCc1ccc(O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G16 compound treatment -0.538 -0.549 -1.24 0.154 0.143 0.34 -0.303 -0.29930340333092 -0.587202287844872 -0.8589 -0.6087 3559689 ACon1_000454 CO[C@H]1C[C@@H]2N3CC(O)[C@@]2(C=C1)c4cc5OCOc5cc4C3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G17 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.048 -0.0443034033309196 -0.086918690217722 -0.1871 -0.811 3557386 ACon1_000455 CC1CCCC2OC2C(=O)c3c(O)cc(O)cc3CC(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G18 compound treatment -0.231 -0.242 -0.55 -0.065 -0.0756 -0.18 0.049 0.0526965966690804 0.103385266526723 -0.3581 -0.6139 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G19 mock treatment 0.083 0.0718 0.16 -0.2 -0.211 -0.5 -0.299 -0.29530340333092 -0.57935470199974 -0.527 -0.6763 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G20 mock treatment -0.308 -0.319 -0.72 -0.308 -0.319 -0.75 -0.2 -0.19630340333092 -0.385126952332729 -1.0704 -0.9661 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G21 compound treatment 0.438 0.427 0.96 -0.167 -0.178 -0.42 0.609 0.61269659666908 1.20204728484517 1.0083 0.632 3554304 ACon1_000457 CCCCCCCCCCC1C(=O)OC(C(=O)O)C1(O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G22 compound treatment -0.071 -0.0822 -0.19 -0.056 -0.0666 -0.16 -0.016 -0.0123034033309196 -0.0241380034566679 -0.2113 -0.8668 1059159 ACon1_000458 COC(=O)C1=COC(C)C2CN3CCC4(C3CC21)C(=O)Nc5ccccc54 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G23 compound treatment -1.071 -1.08 -2.44 -0.692 -0.703 -1.65 -1.383 -1.37930340333092 -2.70605046603045 -3.9249 -0.9811 3557966 ACon1_000459 CC(=CCc1c(O)ccc2c(=O)c(coc12)c3ccc(O)cc3)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 G24 compound treatment 0.067 0.0558 0.13 -0.071 -0.0816 -0.19 -0.215 -0.21130340333092 -0.414555399251973 -0.2775 -0.5856 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H01 compound treatment 0.565 0.554 1.25 0.467 0.456 1.07 -1.797 -1.79330340333092 -3.51827560100158 -0.6906 -0.1778 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H02 compound treatment -0.067 -0.0782 -0.18 -0.765 -0.776 -1.82 -0.333 -0.32930340333092 -0.64605918168336 -1.5281 -0.7863 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H03 mock treatment -0.357 -0.368 -0.83 -0.467 -0.478 -1.12 -0.529 -0.52530340333092 -1.03059088809482 -1.7228 -0.9925 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H04 mock treatment -0.286 -0.297 -0.67 -0.357 -0.368 -0.86 -0.322 -0.31830340333092 -0.624478320609247 -1.2465 -0.9897 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H05 compound treatment 0.143 0.132 0.3 -0.143 -0.154 -0.36 0.091 0.0946965966690804 0.185784917900607 0.0702 0.1395 3557937 ACon1_000463 COc1ccc(cc1)c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H06 compound treatment 0.286 0.275 0.62 0.0 -0.0106 -0.02 0.018 0.0216965966690804 0.042566476226952 0.3679 0.5919 3559369 ACon1_000464 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H07 compound treatment -0.071 -0.0822 -0.19 -0.769 -0.78 -1.83 -0.264 -0.26030340333092 -0.510688325854837 -1.4606 -0.7636 3059949 ACon1_000465 CC(=O)NCCc1c[nH]c2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H08 compound treatment -0.105 -0.116 -0.26 -0.095 -0.106 -0.25 -0.217 -0.21330340333092 -0.418479192174539 -0.5362 -0.9703 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H09 compound treatment 0.0 -0.0112 -0.03 -0.214 -0.225 -0.53 0.116 0.11969659666908 0.23483232943268 -0.184 -0.3179 3553991 ACon1_000467 Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H10 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.107 0.11069659666908 0.217175261281134 0.0965 0.4384 3557512 ACon1_000468 COc1cc(cc(OC)c1O)C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H11 compound treatment -0.643 -0.654 -1.47 -0.312 -0.323 -0.76 -0.837 -0.83330340333092 -1.63485499816996 -2.2333 -0.959 3557927 ACon1_000469 CCC/C=C/1\OC(=O)C2=C1CCC(O)C2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H12 compound treatment -0.857 -0.868 -1.96 -0.857 -0.868 -2.04 -0.83 -0.82630340333092 -1.62112172294098 -3.2441 -0.9953 3558562 ACon1_000470 COc1cc2ccc(=O)oc2cc1OCC=C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H13 compound treatment 0.429 0.418 0.94 -1.067 -1.08 -2.53 -0.091 -0.0873034033309196 -0.171280238052888 -1.0187 -0.376 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H14 compound treatment 0.25 0.239 0.54 -0.2 -0.211 -0.5 -0.312 -0.30830340333092 -0.604859355996418 -0.3244 -0.3418 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H15 compound treatment -0.875 -0.886 -2.0 -0.533 -0.544 -1.28 -0.523 -0.51930340333092 -1.01881950932712 -2.4798 -0.9607 3555928 ACon1_000473 Oc1cc2O/C(=C\c3cc(O)c(O)c(O)c3)/C(=O)c2c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H16 compound treatment 0.188 0.177 0.4 0.154 0.143 0.34 -0.198 -0.19430340333092 -0.381203159410163 0.2048 0.3168 3554273 ACon1_000474 CCCCCC[C@H](O)[C@@H]1C[C@@H](O)C2=C(O1)[C@@H](O)CCC2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H17 compound treatment -0.867 -0.878 -1.98 -0.733 -0.744 -1.75 -1.267 -1.26330340333092 -2.47847047652163 -3.5837 -0.9894 3554214 ACon1_000475 CCCC#CC#CCCCCCCCCCCC(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H18 compound treatment 0.267 0.256 0.58 -0.462 -0.473 -1.11 -0.893 -0.88930340333092 -1.74472120000181 -1.3163 -0.6129 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H19 mock treatment 0.143 0.132 0.3 -0.583 -0.594 -1.4 -0.084 -0.0803034033309196 -0.157546962823908 -0.7256 -0.5052 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H20 mock treatment -0.333 -0.344 -0.78 -0.071 -0.0816 -0.19 -0.293 -0.28930340333092 -0.567583323232042 -0.8864 -0.9043 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H21 compound treatment -3.529 -3.54 -7.98 -2.765 -2.78 -6.53 -2.42 -2.41630340333092 -4.74053709638085 -11.1138 -0.9793 3559440 ACon1_000477 COc1c(OC)c2c(C)cccc2oc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H22 compound treatment -1.0 -1.01 -2.28 -0.937 -0.948 -2.23 -1.303 -1.29930340333092 -2.54909874912781 -4.0746 -0.9982 3553645 ACon1_000478 CC(C)CC1NC(=O)C23C1C(C)C(=CC3/C=C(\C)/CCC(O)C(O)/C=C/C2=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H23 compound treatment -0.4 -0.411 -0.93 -0.067 -0.0776 -0.18 -0.698 -0.69430340333092 -1.36215139005163 -1.4269 -0.8608 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 H24 compound treatment -0.143 -0.154 -0.35 -0.067 -0.0776 -0.18 0.038 0.0416965966690804 0.0818044054526108 -0.2588 -0.6454 3558419 ACon1_000480 CC(=O)O[C@H]1C(=C)C2C[C@]31CCC4[C@@](C)(CCC[C@@]4(C)C3CC2)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I01 compound treatment -0.357 -0.368 -0.83 -0.062 -0.0726 -0.17 0.175 0.17869659666908 0.350584220648373 -0.3753 -0.4093 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I02 compound treatment -0.312 -0.323 -0.73 -1.0 -1.01 -2.38 -1.463 -1.45930340333092 -2.86300218293308 -3.4461 -0.9088 3558086 ACon1_000482 CC1(C)OC2(C)CCC1CC2OC3OC(COC(=O)c4cc(O)c(O)c(O)c4)C(O)C(O)C3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I03 compound treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 0.03 0.0336965966690804 0.0661092337623473 -0.245 -0.6927 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I04 compound treatment -0.273 -0.284 -0.64 -0.333 -0.344 -0.81 -0.327 -0.32330340333092 -0.634287802915662 -1.2027 -0.9933 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I05 mock treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.258 -0.25430340333092 -0.498916947087139 -0.4354 -0.7915 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I06 mock treatment 0.133 0.122 0.27 -0.1 -0.111 -0.26 -0.067 -0.0633034033309196 -0.124194722982098 -0.0634 -0.1591 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I07 compound treatment -0.083 -0.0942 -0.21 -0.222 -0.233 -0.55 -0.319 -0.31530340333092 -0.618592631225399 -0.7956 -0.933 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I08 compound treatment -0.333 -0.344 -0.78 0.1 0.0894 0.21 0.0 0.00369659666908038 0.0072523399238591 -0.3223 -0.4009 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I09 compound treatment 0.846 0.835 1.88 0.0 -0.0106 -0.02 0.288 0.29169659666908 0.572278520773346 1.4025 0.713 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I10 compound treatment 0.091 0.0798 0.18 -0.7 -0.711 -1.67 -0.021 -0.0173034033309196 -0.0339474857630826 -0.8808 -0.5238 3552799 ACon1_000488 C[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I11 compound treatment -0.091 -0.102 -0.23 0.313 0.302 0.71 -0.051 -0.0473034033309196 -0.0928043796015708 0.2242 0.2975 3553147 ACon1_000489 C[C@H]1CCC[C@H]2C[C@@]3(O)OC(=O)C(=C3C[C@]12C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I12 compound treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 0.173 0.17669659666908 0.346660427725808 0.4184 0.786 3554781 ACon1_000490 COc1c2C(=O)OCc2c(C)c3OC4(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C4Cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I13 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.231 -0.22730340333092 -0.4459457426325 -0.3944 -0.7975 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I14 compound treatment 0.0 -0.0112 -0.03 0.333 0.322 0.76 0.004 0.00769659666908038 0.0150999257689909 0.4321 0.5692 3614364 ACon1_000492 CC1OC(=O)C23C(=C)C4(C)OC(=O)C31OC4C5=C(CO)C6(CCC52C)C(O)CC(=O)OC6(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I15 compound treatment -0.857 -0.868 -1.96 -0.062 -0.0726 -0.17 -1.075 -1.07130340333092 -2.1017863559553 -2.4419 -0.8488 3553199 ACon1_000493 CC(=CCc1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)O)c1O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I16 compound treatment -0.571 -0.582 -1.31 -0.5 -0.511 -1.2 -0.629 -0.62530340333092 -1.22678053422311 -2.1594 -0.9993 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I17 compound treatment 0.083 0.0718 0.16 -0.087 -0.0976 -0.23 -0.795 -0.79130340333092 -1.55245534679608 -0.9354 -0.5929 3559677 ACon1_000495 C/C(=C\C(=O)O)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I18 compound treatment -0.083 -0.0942 -0.21 0.2 0.189 0.45 0.161 0.16469659666908 0.323117670190412 0.3213 0.5446 804 ACon1_000496 COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I19 compound treatment 0.154 0.143 0.32 -0.083 -0.0936 -0.22 0.009 0.0126965966690804 0.0249094080754055 0.0731 0.1872 3557626 ACon1_000497 COc1ccc(CCC(=O)O)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I20 compound treatment -0.444 -0.455 -1.03 -0.167 -0.178 -0.42 -0.003 6.9659666908038E-4 0.00136665054001028 -0.8328 -0.7517 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I21 mock treatment 0.0 -0.0112 -0.03 -0.182 -0.193 -0.45 -0.051 -0.0473034033309196 -0.0928043796015708 -0.3297 -0.7119 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I22 mock treatment -0.071 -0.0822 -0.19 0.083 0.0724 0.17 -0.454 -0.45030340333092 -0.883448653498595 -0.5186 -0.5646 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I23 compound treatment -0.067 -0.0782 -0.18 0.0 -0.0106 -0.02 -0.083 -0.0793034033309196 -0.155585066362625 -0.2059 -0.8712 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 I24 compound treatment -0.571 -0.582 -1.31 -0.455 -0.466 -1.1 -0.177 -0.17330340333092 -0.340003333723221 -1.5863 -0.9102 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J01 compound treatment 0.375 0.364 0.82 0.286 0.275 0.65 -0.269 -0.26530340333092 -0.520497808161252 0.547 0.4685 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J02 compound treatment -0.067 -0.0782 -0.18 0.182 0.171 0.4 0.522 0.52569659666908 1.03136229271355 0.7265 0.6479 831700 ACon1_000502 CC(O)(CC(=O)O)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J03 compound treatment 0.273 0.262 0.59 -0.2 -0.211 -0.5 0.5 0.50369659666908 0.988200570565329 0.6253 0.499 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J04 compound treatment -0.25 -0.261 -0.59 -0.091 -0.102 -0.24 -0.022 -0.0183034033309196 -0.0359093822243656 -0.4986 -0.7835 3559332 ACon1_000504 CC1C2CCC3(C)C(O)CC=C(C)C3C2OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J05 mock treatment -0.1 -0.111 -0.25 0.0 -0.0106 -0.02 -0.26 -0.25630340333092 -0.502840740009705 -0.4494 -0.7991 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J06 mock treatment -0.053 -0.0642 -0.14 -0.025 -0.0356 -0.08 -0.417 -0.41330340333092 -0.810858484431127 -0.6 -0.7247 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J07 compound treatment 0.3 0.289 0.65 0.0 -0.0106 -0.02 0.073 0.0766965966690804 0.150470781597514 0.4484 0.6706 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J08 compound treatment 0.333 0.322 0.73 -0.333 -0.344 -0.81 -0.1 -0.0963034033309196 -0.188937306204435 -0.1569 -0.1424 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J09 compound treatment -0.091 -0.102 -0.23 0.111 0.1 0.24 -0.185 -0.18130340333092 -0.355698505413485 -0.2019 -0.4162 2060122 ACon1_000507 CC1(C)Oc2cc3oc(=O)ccc3cc2C=C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J10 compound treatment -0.294 -0.305 -0.69 0.429 0.418 0.98 -0.145 -0.14130340333092 -0.277222646962167 0.0111 0.009 3558561 ACon1_000508 COc1cc2ccc(=O)oc2cc1OCC3OC3(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J11 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 0.185 0.18869659666908 0.370203185261203 0.4391 0.9499 3552721 ACon1_000509 C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@]31Cc4c(O3)c5CNC(=O)c5cc4O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J12 compound treatment -0.353 -0.364 -0.82 -0.6 -0.611 -1.44 -0.805 -0.80130340333092 -1.57207431140891 -2.2109 -0.9687 3555910 ACon1_000510 OC[C@H]1O[C@@H](Oc2cccc3cc4COC(=O)c4c(O)c23)[C@H](O)[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J13 compound treatment -0.071 -0.0822 -0.19 -0.923 -0.934 -2.2 -1.204 -1.20030340333092 -2.3548709994608 -2.7345 -0.8478 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J14 compound treatment 0.333 0.322 0.73 0.25 0.239 0.56 0.251 0.25469659666908 0.499688351705877 1.0325 0.9875 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J15 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.282 0.28569659666908 0.560507142005648 0.2947 0.5247 1038770 ACon1_000513 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3ccc(OC)c(OC)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J16 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.032 -0.0283034033309196 -0.055528346837195 -0.061 -0.9258 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J17 compound treatment -0.364 -0.375 -0.85 -0.2 -0.211 -0.5 -0.551 -0.54730340333092 -1.07375261024304 -1.3942 -0.959 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J18 compound treatment -0.062 -0.0732 -0.16 -0.4 -0.411 -0.97 -0.501 -0.49730340333092 -0.975657787178893 -1.2162 -0.8795 1062454 ACon1_000516 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J19 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.01 -0.00630340333091962 -0.0123666246889703 0.0998 0.4701 3559776 ACon1_000517 CCOC(=O)C1C(=O)C(=O)Nc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J20 compound treatment -0.538 -0.549 -1.24 -0.4 -0.411 -0.97 -0.497 -0.49330340333092 -0.967810201333762 -1.8311 -0.9928 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J21 mock treatment 0.071 0.0598 0.13 0.2 0.189 0.45 0.135 0.13869659666908 0.272108362197056 0.4922 0.9128 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J22 mock treatment -0.6 -0.611 -1.38 -0.1 -0.111 -0.26 0.075 0.0786965966690804 0.15439457452008 -0.8564 -0.6072 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J23 compound treatment 0.333 0.322 0.73 0.313 0.302 0.71 0.051 0.0546965966690804 0.107309059449289 0.8915 0.8726 3554751 ACon1_000519 COC1=CC(=O)O[C@@H](CCc2ccccc2)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 J24 compound treatment -0.75 -0.761 -1.72 0.2 0.189 0.45 0.0 0.00369659666908038 0.0072523399238591 -0.7291 -0.4113 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K01 compound treatment -0.357 -0.368 -0.83 -0.062 -0.0726 -0.17 -0.221 -0.21730340333092 -0.426326778019671 -0.8239 -0.8686 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K02 compound treatment -0.133 -0.144 -0.32 -0.769 -0.78 -1.83 -0.954 -0.95030340333092 -1.86439688414006 -2.3229 -0.8814 3558087 ACon1_000522 OCC1OC(Oc2cc(O)c(C(=O)O)c(/C=C/c3ccccc3)c2)C(O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K03 compound treatment 0.0 -0.0112 -0.03 0.083 0.0724 0.17 0.028 0.0316965966690804 0.0621854408397814 0.1197 0.6539 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K04 compound treatment -0.385 -0.396 -0.89 -0.154 -0.165 -0.39 -1.15 -1.14630340333092 -2.24892859055152 -2.0375 -0.8315 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K05 compound treatment -0.231 -0.242 -0.55 -0.091 -0.102 -0.24 -0.207 -0.20330340333092 -0.398860227561709 -0.6834 -0.9531 3558061 ACon1_000525 CC1CC(O)C2C(OC(=O)C2=C)C3=C(C)C(=O)CC13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K06 compound treatment -0.154 -0.165 -0.37 0.0 -0.0106 -0.02 -0.121 -0.11730340333092 -0.230137131891377 -0.3622 -0.8262 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K07 mock treatment -0.083 -0.0942 -0.21 0.143 0.132 0.31 -0.473 -0.46930340333092 -0.920724686262971 -0.4743 -0.4767 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K08 mock treatment -0.308 -0.319 -0.72 0.063 0.0524 0.12 0.106 0.10969659666908 0.215213364819851 -0.2199 -0.289 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K09 compound treatment -0.154 -0.165 -0.37 -0.167 -0.178 -0.42 0.032 0.0356965966690804 0.0700330266849132 -0.4157 -0.7371 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K10 compound treatment -0.059 -0.0702 -0.16 -0.312 -0.323 -0.76 -0.03 -0.0263034033309196 -0.0516045539146291 -0.5592 -0.7199 3554769 ACon1_000528 COc1c(O)cc2C(O)C(C)OC(=O)c2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K11 compound treatment -0.214 -0.225 -0.51 0.0 -0.0106 -0.02 -0.159 -0.15530340333092 -0.304689197420128 -0.4833 -0.8157 3557888 ACon1_000529 OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K12 compound treatment -0.4 -0.411 -0.93 -0.143 -0.154 -0.36 -0.226 -0.22230340333092 -0.436136260326085 -0.9955 -0.9165 3614365 ACon1_000530 CC1(CO)CCCC2(C)C1C(=O)CC3=C2COC3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K13 compound treatment -1.0 -1.01 -2.28 -1.538 -1.55 -3.64 -1.725 -1.72130340333092 -3.37701905578921 -5.3689 -0.9823 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K14 compound treatment 0.25 0.239 0.54 -0.3 -0.311 -0.73 -0.239 -0.23530340333092 -0.461640914322763 -0.3776 -0.3708 3557305 ACon1_000532 COc1cc(O)cc(C(=O)O)c1Oc2cc(C)cc(O)c2C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K15 mock treatment -0.091 -0.102 -0.23 -0.4 -0.411 -0.97 -0.098 -0.0943034033309196 -0.185013513281869 -0.7974 -0.7895 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K16 mock treatment -0.154 -0.165 -0.37 0.0 -0.0106 -0.02 -0.264 -0.26030340333092 -0.510688325854837 -0.5242 -0.8287 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K17 compound treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 -0.1 -0.0963034033309196 -0.188937306204435 0.0128 0.0421 3614366 ACon1_000533 CC(C)CC1NC(=O)C(C)NC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K18 compound treatment 0.286 0.275 0.62 0.35 0.339 0.8 0.049 0.0526965966690804 0.103385266526723 0.8783 0.8646 3559135 ACon1_000534 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K19 compound treatment 0.1 0.0888 0.2 0.1 0.0894 0.21 -0.101 -0.0973034033309196 -0.190899202665718 0.1268 0.3649 3557598 ACon1_000535 COc1c(O)cc2oc(c(OC)c(=O)c2c1O)c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K20 compound treatment -0.667 -0.678 -1.53 -0.1 -0.111 -0.26 -1.086 -1.08230340333092 -2.12336721702941 -2.2587 -0.859 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K21 compound treatment -0.455 -0.466 -1.05 0.111 0.1 0.24 0.123 0.12669659666908 0.248565604661661 -0.3268 -0.2956 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K22 compound treatment 0.0 -0.0112 -0.03 -0.937 -0.948 -2.23 -0.007 -0.00330340333091962 -0.00648093530512148 -1.3053 -0.5855 1092498 ACon1_000538 OCC(O)c1nc(CO)cc2c3ccccc3[nH]c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K23 mock treatment -0.182 -0.193 -0.44 0.182 0.171 0.4 -0.227 -0.22330340333092 -0.438098156787368 -0.2715 -0.3681 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 K24 mock treatment -0.2 -0.211 -0.48 -0.2 -0.211 -0.5 -0.016 -0.0123034033309196 -0.0241380034566679 -0.5748 -0.8361 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L01 compound treatment 0.059 0.0478 0.11 -0.071 -0.0816 -0.19 -0.622 -0.61830340333092 -1.21304725899413 -0.7489 -0.6075 3554760 ACon1_000539 COc1c(CO)c(O)cc2C(O)CCC(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L02 compound treatment -0.28 -0.291 -0.66 0.067 0.0564 0.13 -0.118 -0.11430340333092 -0.224251442507528 -0.4318 -0.6114 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L03 compound treatment -1.812 -1.82 -4.11 -0.812 -0.823 -1.94 0.129 0.13269659666908 0.260336983429358 -3.3396 -0.734 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L04 compound treatment -1.25 -1.26 -2.84 -0.812 -0.823 -1.94 -1.098 -1.09430340333092 -2.14690997456481 -3.998 -0.9862 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L05 compound treatment -0.062 -0.0732 -0.16 -0.222 -0.233 -0.55 -0.182 -0.17830340333092 -0.349812816029636 -0.6131 -0.915 592 ACon1_000543 Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L06 compound treatment -0.143 -0.154 -0.35 -0.133 -0.144 -0.34 -0.213 -0.20930340333092 -0.410631606329407 -0.6327 -0.9961 3614367 ACon1_000544 C[C@H]1[C@H](O)CCC2=CC(=O)[C@H](C[C@]12C)C(=C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L07 mock treatment 0.077 0.0658 0.15 -0.214 -0.225 -0.53 -0.027 -0.0233034033309196 -0.0457188645307803 -0.2458 -0.4463 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L08 mock treatment 0.0 -0.0112 -0.03 -0.071 -0.0816 -0.19 0.483 0.48669659666908 0.954848330723519 0.4259 0.4372 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L09 compound treatment -0.6 -0.611 -1.38 -0.412 -0.423 -0.99 -0.172 -0.16830340333092 -0.330193851416806 -1.56 -0.9014 1024930 ACon1_000545 COc1c2C=CC(C)(C)Oc2cc3oc(=O)ccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L10 compound treatment -0.267 -0.278 -0.63 0.167 0.156 0.37 0.125 0.12869659666908 0.252489397584227 -0.0038 -0.0049 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L11 compound treatment -1.5 -1.51 -3.41 -1.875 -1.89 -4.44 -2.264 -2.26030340333092 -4.43448124842072 -7.0879 -0.993 3557749 ACon1_000547 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L12 compound treatment -0.467 -0.478 -1.08 -0.133 -0.144 -0.34 0.084 0.0876965966690804 0.172051642671626 -0.718 -0.6284 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L13 compound treatment 0.167 0.156 0.35 -0.333 -0.344 -0.81 0.217 0.22069659666908 0.432983872022257 -0.0139 -0.0141 1010501 ACon1_000549 Cn1c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L14 compound treatment -0.077 -0.0882 -0.2 -0.5 -0.511 -1.2 -0.096 -0.0923034033309196 -0.181089720359303 -0.9128 -0.7416 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L15 mock treatment 0.071 0.0598 0.13 -0.5 -0.511 -1.2 -0.53 -0.52630340333092 -1.0325527845561 -1.2118 -0.7623 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L16 mock treatment -0.333 -0.344 -0.78 -0.273 -0.284 -0.67 -0.812 -0.80830340333092 -1.58580758663789 -1.7486 -0.9266 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L17 compound treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 -0.575 -0.57130340333092 -1.12083812531383 -0.5524 -0.4859 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L18 compound treatment -0.071 -0.0822 -0.19 -0.273 -0.284 -0.67 -0.411 -0.40730340333092 -0.799087105663429 -0.9535 -0.9018 3558019 ACon1_000552 CC1C2CC3C(CCC(=O)C)C3(C)CC2OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L19 compound treatment -0.733 -0.744 -1.68 -1.231 -1.24 -2.92 -1.195 -1.19130340333092 -2.33721393130925 -4.0042 -0.9767 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L20 compound treatment -0.077 -0.0882 -0.2 -0.071 -0.0816 -0.19 -0.14 -0.13630340333092 -0.267413164655752 -0.3799 -0.9881 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L21 compound treatment -0.071 -0.0822 -0.19 -0.2 -0.211 -0.5 0.472 0.47569659666908 0.933267469649406 0.1459 0.136 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L22 compound treatment 0.222 0.211 0.48 -0.235 -0.246 -0.58 -0.222 -0.21830340333092 -0.428288674480953 -0.3065 -0.3555 3558119 ACon1_000556 COc1ccc(/C=C/C(=O)OC2CC(C)(O)C3C(OC4OC(CO)C(O)C(O)C4O)OC=CC23O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L23 mock treatment -1.727 -1.74 -3.92 -2.125 -2.14 -5.02 -4.251 -4.24730340333092 -8.33276951698992 -9.9735 -0.9508 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 L24 mock treatment -0.235 -0.246 -0.55 -0.214 -0.225 -0.53 -0.067 -0.0633034033309196 -0.124194722982098 -0.6971 -0.8981 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M01 compound treatment -0.25 -0.261 -0.59 0.083 0.0724 0.17 -0.035 -0.0313034033309196 -0.0614140362210438 -0.277 -0.4497 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M02 compound treatment -0.308 -0.319 -0.72 -0.071 -0.0816 -0.19 -0.418 -0.41430340333092 -0.812820380892409 -0.9954 -0.9031 3558144 ACon1_000558 Cc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M03 compound treatment -0.231 -0.242 -0.55 -0.286 -0.297 -0.7 -0.107 -0.10330340333092 -0.202670581433415 -0.835 -0.9188 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M04 compound treatment -0.25 -0.261 -0.59 0.0 -0.0106 -0.02 -0.255 -0.25130340333092 -0.49303125770329 -0.6389 -0.8316 353 ACon1_000560 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M05 compound treatment 0.231 0.22 0.5 -0.053 -0.0636 -0.15 -0.413 -0.40930340333092 -0.803010898585995 -0.2639 -0.2762 3555963 ACon1_000561 OCC1OC(OC(=O)c2c(O)cc(O)cc2/C=C/c3ccccc3)C(O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M06 compound treatment 0.0 -0.0112 -0.03 0.25 0.239 0.56 0.207 0.21069659666908 0.413364907409428 0.5493 0.7857 3557538 ACon1_000562 CC1CC2OC(=O)C(=C)C2CC3OC31/C=C/C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M07 compound treatment 0.071 0.0598 0.13 0.077 0.0664 0.16 0.458 0.46169659666908 0.905800919191445 0.691 0.7438 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M08 compound treatment 0.25 0.239 0.54 0.167 0.156 0.37 -0.072 -0.0683034033309196 -0.134004205288513 0.4459 0.6698 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M09 mock treatment -0.053 -0.0642 -0.14 0.083 0.0724 0.17 -0.187 -0.18330340333092 -0.359622298336051 -0.1928 -0.4553 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M10 mock treatment 0.118 0.107 0.24 0.167 0.156 0.37 0.11 0.11369659666908 0.223060950664982 0.4803 0.974 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M11 compound treatment -0.067 -0.0782 -0.18 0.0 -0.0106 -0.02 -0.009 -0.00530340333091962 -0.0104047282276874 -0.1221 -0.685 3558160 ACon1_000565 COc1cc(O)c2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M12 compound treatment -0.286 -0.297 -0.67 0.538 0.527 1.24 0.113 0.11669659666908 0.228946640048831 0.4618 0.3233 3614369 ACon1_000566 COc1ccc(C(=O)Oc2ccc(C)c3CC(C)OC(=O)c23)c4CC(C)OC(=O)c14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M13 mock treatment 0.063 0.0518 0.12 -0.231 -0.242 -0.57 -0.157 -0.15330340333092 -0.300765404497562 -0.4343 -0.6646 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M14 mock treatment 0.077 0.0658 0.15 0.077 0.0664 0.16 -0.083 -0.0793034033309196 -0.155585066362625 0.086 0.3238 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M15 compound treatment 1.143 1.13 2.39 0.625 0.614 1.45 1.013 1.01669659666908 1.98228718483446 3.3575 0.9808 3554270 ACon1_000567 CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M16 compound treatment 0.25 0.239 0.54 0.1 0.0894 0.21 -0.069 -0.0653034033309196 -0.128118515904664 0.3583 0.6052 3559697 ACon1_000568 CC1(C)[C@H](O)CC[C@@]2(C)[C@H](COc3ccc4ccc(=O)oc4c3)C(=C)CC[C@H]12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M17 compound treatment 0.25 0.239 0.54 0.167 0.156 0.37 0.152 0.15569659666908 0.305460602038866 0.6996 0.9716 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M18 compound treatment 0.214 0.203 0.46 0.417 0.406 0.96 0.155 0.15869659666908 0.311346291422715 0.9957 0.9014 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M19 compound treatment -0.083 -0.0942 -0.21 0.182 0.171 0.4 0.349 0.35269659666908 0.691954204911605 0.5098 0.6153 3553705 ACon1_000571 CC(CCC1(O)OC(=O)C=C1C)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M20 compound treatment 0.0 -0.0112 -0.03 -0.091 -0.102 -0.24 0.002 0.00569659666908038 0.011176132846425 -0.1461 -0.6072 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M21 compound treatment 0.313 0.302 0.68 0.231 0.22 0.52 0.054 0.0576965966690804 0.113194748833138 0.7575 0.8779 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M22 compound treatment -0.05 -0.0612 -0.14 -0.417 -0.428 -1.01 -0.639 -0.63530340333092 -1.24639949883594 -1.38 -0.8584 1023017 ACon1_000574 COc1cc2oc(=O)ccc2cc1CC=C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M23 compound treatment 0.136 0.125 0.28 0.143 0.132 0.31 0.101 0.10469659666908 0.205403882513436 0.4609 0.9862 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 M24 compound treatment -0.077 -0.0882 -0.2 0.077 0.0664 0.16 0.145 0.14869659666908 0.291727326809885 0.1439 0.3727 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N01 compound treatment 0.286 0.275 0.62 0.231 0.22 0.52 0.67 0.67369659666908 1.32172296898343 1.4201 0.9168 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N02 compound treatment -0.267 -0.278 -0.63 -0.231 -0.242 -0.57 -0.805 -0.80130340333092 -1.57207431140891 -1.5978 -0.8949 2118288 ACon1_000578 CCCC#C/C=C/1\OC(=O)C=C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N03 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.078 0.0816965966690804 0.160280263903928 0.3005 0.7191 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N04 compound treatment -0.3 -0.311 -0.7 -0.1 -0.111 -0.26 -0.289 -0.28530340333092 -0.55973573738691 -0.8783 -0.9401 3553187 ACon1_000580 CC(=CCC/C(=C/COc1cc(=O)oc2cccc(C)c12)/COC(=O)C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N05 compound treatment -0.273 -0.284 -0.64 -0.1 -0.111 -0.26 -0.293 -0.28930340333092 -0.567583323232042 -0.8477 -0.9477 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N06 compound treatment -0.118 -0.129 -0.29 -0.222 -0.233 -0.55 -0.365 -0.36130340333092 -0.708839868444414 -0.8932 -0.9487 1733214 ACon1_000582 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N07 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 0.146 0.14969659666908 0.293689223271168 0.0326 0.0898 1043213 ACon1_000583 COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N08 compound treatment 0.333 0.322 0.73 0.1 0.0894 0.21 0.187 0.19069659666908 0.374126978183769 0.7563 0.8972 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N09 mock treatment -0.417 -0.428 -0.97 0.0 -0.0106 -0.02 0.181 0.18469659666908 0.362355599416071 -0.3624 -0.3514 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N10 mock treatment -0.1 -0.111 -0.25 0.091 0.0804 0.19 0.017 0.0206965966690804 0.0406045797656691 -0.012 -0.0379 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N11 compound treatment -0.091 -0.102 -0.23 -0.636 -0.647 -1.52 -0.108 -0.10430340333092 -0.204632477894698 -1.1293 -0.7277 3553255 ACon1_000585 CC(=O)CCCC1Cc2cccc(O)c2C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N12 compound treatment 0.667 0.656 1.48 0.3 0.289 0.68 0.862 0.86569659666908 1.69840708954975 2.2271 0.9468 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N13 mock treatment 0.125 0.114 0.26 -0.143 -0.154 -0.36 0.035 0.0386965966690804 0.075918716068762 -0.0166 -0.037 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N14 mock treatment 0.769 0.758 1.71 0.429 0.418 0.98 0.105 0.10869659666908 0.213251468358568 1.6776 0.846 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N15 compound treatment -0.417 -0.428 -0.97 -0.7 -0.711 -1.67 -1.108 -1.10430340333092 -2.16652893917764 -2.7732 -0.9557 1303116 ACon1_000587 Oc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N16 compound treatment -0.167 -0.178 -0.4 0.273 0.262 0.62 0.19 0.19369659666908 0.380012667567618 0.3439 0.415 3557944 ACon1_000588 C/C(=C\C(=O)O)/CCC1=C(C)CCC2C(C)(C)CCC[C@@]21C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N17 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.165 0.16869659666908 0.330965256035544 0.1622 0.4872 3559690 ACon1_000589 COC(=O)C1[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1/C(=C\C)/CN2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N18 compound treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 -0.108 -0.10430340333092 -0.204632477894698 -0.2978 -0.8447 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N19 compound treatment 0.091 0.0798 0.18 0.111 0.1 0.24 -0.062 -0.0583034033309196 -0.114385240675683 0.1742 0.5475 3559729 ACon1_000591 CC1=CC2(CC1CC=C23)CCC4[C@](C)(CO)[C@H](O)CC[C@]43C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N20 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 0.027 0.0306965966690804 0.0602235443784985 -0.13 -0.4846 3558252 ACon1_000592 COc1cc2occc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1CCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N21 compound treatment 0.538 0.527 1.19 0.111 0.1 0.24 0.313 0.31669659666908 0.621325932305419 1.1807 0.8676 3553911 ACon1_000593 CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC(=O)[C@@]2(C)CCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N22 compound treatment -0.8 -0.811 -1.83 0.0 -0.0106 -0.02 -0.075 -0.0713034033309196 -0.139889894672361 -1.1508 -0.6275 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N23 compound treatment -0.214 -0.225 -0.51 0.273 0.262 0.62 0.199 0.20269659666908 0.397669735719164 0.293 0.3282 3554077 ACon1_000595 Cc1cccc2oc(=O)c3c(O[C@@]4(C[C@]3(C)C=C)OC[C@@]5(C)O[C@H]54)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 N24 compound treatment -0.636 -0.647 -1.46 -0.727 -0.738 -1.74 -0.27 -0.26630340333092 -0.522459704622535 -2.1456 -0.9223 3558467 ACon1_000596 Oc1cc(O)cc(CCCCCCC/C=C\C/C=C\CC=C)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O01 compound treatment 0.2 0.189 0.43 0.333 0.322 0.76 0.164 0.16769659666908 0.329003359574261 0.8736 0.9395 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O02 compound treatment -0.154 -0.165 -0.37 -0.364 -0.375 -0.88 0.45 0.45369659666908 0.890105747501182 -0.2098 -0.1606 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O03 compound treatment -0.167 -0.178 -0.4 0.1 0.0894 0.21 -0.171 -0.16730340333092 -0.328231954955524 -0.2999 -0.5359 3554994 ACon1_000599 COc1cc(O)cc(c2cc(O)c(O)cc2C)c1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O04 compound treatment -0.133 -0.144 -0.32 0.091 0.0804 0.19 0.004 0.00769659666908038 0.0150999257689909 -0.0697 -0.1852 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O05 compound treatment 0.091 0.0798 0.18 -0.1 -0.111 -0.26 -0.112 -0.10830340333092 -0.21248006373983 -0.169 -0.4435 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O06 compound treatment 0.381 0.37 0.83 0.36 0.349 0.82 0.173 0.17669659666908 0.346660427725808 1.156 0.9468 3557819 ACon1_000602 COC(=O)/C=C(\C)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O07 compound treatment -0.222 -0.233 -0.53 -0.3 -0.311 -0.73 -0.303 -0.29930340333092 -0.587202287844872 -1.0643 -0.9904 3558175 ACon1_000603 CC1CC2OC(=O)C(=C)C2CC=C1CCC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O08 compound treatment 0.167 0.156 0.35 -0.111 -0.122 -0.29 -0.084 -0.0803034033309196 -0.157546962823908 -0.0533 -0.1112 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O09 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.147 0.15069659666908 0.295651119732451 0.1418 0.4762 3614377 ACon1_000605 C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)C(=C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O10 compound treatment 0.3 0.289 0.65 -1.0 -1.01 -2.38 -0.428 -0.42430340333092 -0.832439345505239 -1.4773 -0.5678 3558377 ACon1_000606 CC(=CCc1c(O)cc2occ(c3ccc(O)cc3O)c(=O)c2c1O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O11 mock treatment -0.467 -0.478 -1.08 -0.3 -0.311 -0.73 -0.1 -0.0963034033309196 -0.188937306204435 -1.1532 -0.8764 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O12 mock treatment -0.278 -0.289 -0.65 -0.364 -0.375 -0.88 -0.331 -0.32730340333092 -0.642135388760794 -1.2558 -0.9886 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O13 compound treatment 0.071 0.0598 0.13 -1.0 -1.01 -2.38 -0.208 -0.20430340333092 -0.400822124022992 -1.5261 -0.632 3558336 ACon1_000607 COc1cc(cc(OC)c1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O14 compound treatment 0.077 0.0658 0.15 0.182 0.171 0.4 -0.218 -0.21430340333092 -0.420441088635822 0.0757 0.126 3559606 ACon1_000608 COc1cc(CCc2ccc3OCOc3c2)oc(=O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O15 compound treatment -0.833 -0.844 -1.9 -0.2 -0.211 -0.5 -0.041 -0.0373034033309196 -0.0731854149887414 -1.4268 -0.7252 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O16 compound treatment -0.133 -0.144 -0.32 0.455 0.444 1.05 0.393 0.39669659666908 0.778277649208054 0.8653 0.6442 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O17 compound treatment 0.364 0.353 0.8 0.2 0.189 0.45 0.228 0.23169659666908 0.454564733096369 0.9789 0.9609 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O18 compound treatment 0.2 0.189 0.43 0.048 0.0374 0.09 -0.103 -0.0993034033309196 -0.194822995588284 0.1841 0.3865 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O19 compound treatment 0.091 0.0798 0.18 0.2 0.189 0.45 0.293 0.29669659666908 0.58208800307976 0.6972 0.9237 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O20 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.139 0.14269659666908 0.279955948042188 0.3696 0.7752 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O21 compound treatment -1.727 -1.74 -3.92 -1.667 -1.68 -3.95 -2.311 -2.30730340333092 -4.52669038210101 -7.154 -0.9977 3557827 ACon1_000615 OC(CCCCc1ccc(O)cc1)CCc2ccc(O)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O22 compound treatment 0.357 0.346 0.78 -0.133 -0.144 -0.34 -0.162 -0.15830340333092 -0.310574886803977 0.0757 0.0837 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O23 compound treatment 0.286 0.275 0.62 0.3 0.289 0.68 0.232 0.23569659666908 0.462412318941501 1.0177 0.988 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 O24 compound treatment 0.222 0.211 0.48 0.077 0.0664 0.16 0.143 0.14669659666908 0.287803533887319 0.5307 0.9196 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P01 compound treatment 0.083 0.0718 0.16 -0.067 -0.0776 -0.18 0.164 0.16769659666908 0.329003359574261 0.1781 0.4347 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P02 compound treatment -0.143 -0.154 -0.35 0.333 0.322 0.76 0.029 0.0326965966690804 0.0641473373010643 0.2743 0.3278 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P03 compound treatment -0.067 -0.0782 -0.18 0.0 -0.0106 -0.02 -0.141 -0.13730340333092 -0.269375061117035 -0.2716 -0.8413 3557780 ACon1_000621 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P04 compound treatment -0.923 -0.934 -2.11 -1.0 -1.01 -2.38 -1.517 -1.51330340333092 -2.96894459184236 -4.3024 -0.9896 1506 ACon1_000622 OCc1cc(=O)c(O)co1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P05 compound treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 0.136 0.13969659666908 0.274070258658339 0.0166 0.0471 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P06 compound treatment -0.8 -0.811 -1.83 -0.692 -0.703 -1.65 -1.238 -1.23430340333092 -2.42157547914442 -3.408 -0.9863 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P07 compound treatment 0.214 0.203 0.46 0.056 0.0454 0.11 -0.065 -0.0613034033309196 -0.120270930059532 0.2562 0.5286 1043213 ACon1_000625 COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P08 compound treatment 0.077 0.0658 0.15 -0.429 -0.44 -1.03 0.023 0.0266965966690804 0.0523759585333667 -0.4811 -0.46 3557255 ACon1_000626 OC(=O)C(=C)Oc1cccc(c1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P09 compound treatment -0.071 -0.0822 -0.19 -0.533 -0.544 -1.28 -1.048 -1.04430340333092 -2.04881515150066 -2.0281 -0.8373 3559264 ACon1_000627 COc1cc2oc(cc(=O)c2c(O)c1OC)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P10 compound treatment 0.143 0.132 0.3 0.333 0.322 0.76 0.123 0.12669659666908 0.248565604661661 0.753 0.8841 3553970 ACon1_000628 Cc1cc(=O)c2c(O)c3CC(Oc3cc2o1)C(C)(C)OC4OC(CO)C(O)C(O)C4O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P11 mock treatment -0.409 -0.42 -0.95 -0.353 -0.364 -0.86 -1.162 -1.15830340333092 -2.27247134808692 -2.3526 -0.9027 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P12 mock treatment -0.312 -0.323 -0.73 -0.214 -0.225 -0.53 -0.08 -0.0763034033309196 -0.149699376978776 -0.812 -0.8902 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P13 compound treatment -0.071 -0.0822 -0.19 -0.125 -0.136 -0.32 0.032 0.0356965966690804 0.0700330266849132 -0.2507 -0.6677 3553930 ACon1_000629 CC1=CC(=O)C[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3CC12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P14 compound treatment -0.077 -0.0882 -0.2 -0.259 -0.27 -0.63 -1.433 -1.42930340333092 -2.80414528909459 -2.0999 -0.7287 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P15 compound treatment -0.2 -0.211 -0.48 -0.143 -0.154 -0.36 0.068 0.0716965966690804 0.140661299291099 -0.4022 -0.6551 3559851 ACon1_000631 COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P16 compound treatment 0.882 0.871 1.96 0.579 0.568 1.34 0.518 0.52169659666908 1.02351470686842 2.4962 0.9652 3554298 ACon1_000632 CCCCCCCCCC(O)CC(O)CC(O)CC1CC=CC(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P17 compound treatment 0.071 0.0598 0.13 -0.385 -0.396 -0.93 -0.32 -0.31630340333092 -0.620554527686681 -0.8177 -0.7258 3559696 ACon1_000633 COc1cc2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc5OCOc5c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P18 compound treatment -0.294 -0.305 -0.69 -0.067 -0.0776 -0.18 -0.56 -0.55630340333092 -1.09140967839459 -1.1326 -0.8693 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P19 compound treatment -0.437 -0.448 -1.01 -0.476 -0.487 -1.14 -0.994 -0.99030340333092 -1.94287274259138 -2.3658 -0.9575 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P20 compound treatment 0.077 0.0658 0.15 -0.143 -0.154 -0.36 -0.139 -0.13530340333092 -0.26545126819447 -0.2762 -0.5848 3558052 ACon1_000636 COc1cc2ccc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P21 compound treatment 0.143 0.132 0.3 -1.062 -1.07 -2.52 0.228 0.23169659666908 0.454564733096369 -1.0228 -0.3963 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P22 compound treatment 0.059 0.0478 0.11 -0.077 -0.0876 -0.21 -0.175 -0.17130340333092 -0.336079540800655 -0.2508 -0.6136 3559888 ACon1_000638 Oc1ccc(c(O)c1)c2coc3cc(O)cc(O)c3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P23 compound treatment -1.0 -1.01 -2.28 -0.687 -0.698 -1.64 -1.493 -1.48930340333092 -2.92185907677157 -3.9503 -0.9747 3559630 ACon1_000639 CC(C)C(=O)OCC(=C)C1Oc2cc(ccc2C1OC(=O)C(C)C)C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2291 P24 compound treatment -0.062 -0.0732 -0.16 -0.067 -0.0776 -0.18 -0.141 -0.13730340333092 -0.269375061117035 -0.3561 -0.9762 3558347 ACon1_000640 C[C@]1(CCC[C@]2(C)C1CC[C@]3(CC4CC[C@]32O)CC4=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A01 compound treatment 0.188 0.177 0.4 0.071 0.0604 0.14 0.44 0.44369659666908 0.870486782888352 0.8148 0.8418 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A02 compound treatment 0.0 -0.0112 -0.03 0.563 0.552 1.3 0.011 0.0146965966690804 0.0288332009979714 0.7524 0.5787 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A03 compound treatment -0.231 -0.242 -0.55 -0.267 -0.278 -0.65 -0.19 -0.18630340333092 -0.365507987719899 -0.9032 -0.9751 3558431 ACon1_000643 CC(=CCC(O)/C(=C/CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C)/C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A04 compound treatment 0.417 0.406 0.91 0.2 0.189 0.45 0.748 0.75169659666908 1.4747508929635 1.6368 0.9136 3559889 ACon1_000644 CCC(=O)OCC1=CCCC2C(C)(CCC(C)CC(=O)O)C(C)CCC21C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A05 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.425 -0.42130340333092 -0.82655365612139 -0.6419 -0.7405 3558559 ACon1_000645 COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A06 compound treatment -0.083 -0.0942 -0.21 -0.1 -0.111 -0.26 0.026 0.0296965966690804 0.0582616479172155 -0.2391 -0.7017 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A07 compound treatment -0.091 -0.102 -0.23 0.3 0.289 0.68 0.558 0.56169659666908 1.10199056531974 0.8964 0.6813 3614399 ACon1_000647 COc1cc(O)cc2cc3C[C@](C)(O)CC(=O)c3c(O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A08 compound treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 -0.218 -0.21430340333092 -0.420441088635822 -0.3719 -0.7985 3559065 ACon1_000648 COc1cc2OC(C)(C)C=Cc2c3oc(cc(=O)c13)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A09 compound treatment -0.48 -0.491 -1.11 -0.455 -0.466 -1.1 -0.979 -0.97530340333092 -1.91344429567214 -2.3763 -0.9632 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A10 compound treatment 0.258 0.247 0.56 0.357 0.346 0.81 0.181 0.18469659666908 0.362355599416071 1.0009 0.9522 3559150 ACon1_000650 COc1ccc(cc1O)c2coc3cc(O)ccc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A11 compound treatment 0.15 0.139 0.31 0.25 0.239 0.56 -0.121 -0.11730340333092 -0.230137131891377 0.373 0.5451 3553959 ACon1_000651 CC1C2C(CC(C)(O)C3CC4OC4(C)C3(O)C2=O)OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A12 compound treatment 0.357 0.346 0.78 -0.182 -0.193 -0.45 -0.026 -0.0223034033309196 -0.0437569680694973 0.1632 0.1808 3614402 ACon1_000652 COc1ccc(cc1)C2Oc3cc(OC)ccc3CC2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A13 mock treatment 0.071 0.0598 0.13 0.333 0.322 0.76 0.085 0.0886965966690804 0.174013539132909 0.6162 0.7803 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A14 mock treatment -0.308 -0.319 -0.72 -0.5 -0.511 -1.2 0.023 0.0266965966690804 0.0523759585333667 -1.0786 -0.7698 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A15 compound treatment 0.182 0.171 0.39 0.2 0.189 0.45 0.268 0.27169659666908 0.533040591547687 0.7873 0.9912 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A16 compound treatment -0.417 -0.428 -0.97 0.1 0.0894 0.21 0.106 0.10969659666908 0.215213364819851 -0.3115 -0.3081 3554158 ACon1_000654 CCC(C)C1NC(=O)c2c1n(C)c3ccccc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A17 compound treatment 0.083 0.0718 0.16 -0.1 -0.111 -0.26 0.036 0.0396965966690804 0.0778806125300449 -0.0118 -0.0372 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A18 compound treatment 0.333 0.322 0.73 0.3 0.289 0.68 0.304 0.30769659666908 0.603668864153873 1.1604 0.9972 3554284 ACon1_000656 CCCCCCC1OC(=O)CCCC(O)/C=C\C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A19 compound treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 -0.031 -0.0273034033309196 -0.053566450375912 0.1874 0.4597 3551961 ACon1_000657 C/C(=C\C(=O)OC1C(=CC=C(C=O)C1(C)C)C)/CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A20 compound treatment 0.154 0.143 0.32 0.2 0.189 0.45 0.335 0.33869659666908 0.664487654453644 0.8268 0.9587 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A21 compound treatment 0.333 0.322 0.73 -0.273 -0.284 -0.67 -0.394 -0.39030340333092 -0.765734865821619 -0.4084 -0.3273 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A22 compound treatment -0.083 -0.0942 -0.21 -0.923 -0.934 -2.2 -1.484 -1.48030340333092 -2.90420200862002 -3.0673 -0.841 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A23 compound treatment 0.154 0.143 0.32 0.167 0.156 0.37 0.263 0.26669659666908 0.523231109241272 0.7004 0.9781 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 A24 compound treatment -1.5 -1.51 -3.41 -1.167 -1.18 -2.77 -1.467 -1.46330340333092 -2.87084976877821 -5.2235 -0.9957 3559855 ACon1_000662 CC/C=C\C=C\C(O)C/C=C\CCCCCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B01 compound treatment 0.067 0.0558 0.13 0.154 0.143 0.34 0.026 0.0296965966690804 0.0582616479172155 0.3011 0.8254 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B02 compound treatment -0.583 -0.594 -1.34 0.231 0.22 0.52 0.662 0.66569659666908 1.30602779729317 0.2802 0.1443 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B03 compound treatment 0.286 0.275 0.62 0.182 0.171 0.4 0.155 0.15869659666908 0.311346291422715 0.7702 0.9603 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B04 compound treatment 0.0 -0.0112 -0.03 -0.091 -0.102 -0.24 -0.32 -0.31630340333092 -0.620554527686681 -0.5108 -0.7676 3557543 ACon1_000666 CC(OC1OC(CO)C(O)C(O)C1O)/C=C/C2(O)C(C)CC(O)CC2(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B05 compound treatment -0.1 -0.111 -0.25 0.2 0.189 0.45 0.028 0.0316965966690804 0.0621854408397814 0.1485 0.2883 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B06 compound treatment -0.056 -0.0672 -0.15 0.0 -0.0106 -0.02 -0.108 -0.10430340333092 -0.204632477894698 -0.2199 -0.8599 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B07 compound treatment -0.182 -0.193 -0.44 0.222 0.211 0.5 0.139 0.14269659666908 0.279955948042188 0.1974 0.275 3558735 ACon1_000669 CC1CCC2(C)C(CCC=C2C(=O)O)C1(C)CCC3=CC(=O)OC3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B08 compound treatment -0.692 -0.703 -1.58 -0.1 -0.111 -0.26 -0.141 -0.13730340333092 -0.269375061117035 -1.2208 -0.7496 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B09 compound treatment 0.462 0.451 1.02 -0.111 -0.122 -0.29 -0.043 -0.0393034033309196 -0.0771092079113073 0.377 0.3562 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B10 compound treatment -0.455 -0.466 -1.05 0.0 -0.0106 -0.02 0.079 0.0826965966690804 0.162242160365211 -0.5274 -0.4959 1417265 ACon1_000672 OC1CCn2c1nc3ccccc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B11 compound treatment -1.833 -1.84 -4.16 -0.4 -0.411 -0.97 -0.616 -0.61230340333092 -1.20127588022643 -3.6512 -0.8236 3557345 ACon1_000673 CC(=O)c1c(O)cc(O)c(C(=O)C)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B12 compound treatment -0.286 -0.297 -0.67 -0.3 -0.311 -0.73 0.318 0.32169659666908 0.631135414611834 -0.4442 -0.378 3558110 ACon1_000674 COc1cc(/C=C/c2ccccc2)cc(O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B13 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.009 0.0126965966690804 0.0249094080754055 -0.0145 -0.3356 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B14 mock treatment -0.273 -0.284 -0.64 -0.214 -0.225 -0.53 -0.265 -0.26130340333092 -0.51265022231612 -0.9708 -0.9949 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B15 compound treatment 0.231 0.22 0.5 0.273 0.262 0.62 -0.129 -0.12530340333092 -0.24583230358164 0.5006 0.6039 3559744 ACon1_000675 CC(CCO)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CCC[C@@]12C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B16 compound treatment -0.182 -0.193 -0.44 -0.364 -0.375 -0.88 -0.969 -0.96530340333092 -1.89382533105931 -1.8536 -0.8687 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B17 compound treatment -0.273 -0.284 -0.64 -0.2 -0.211 -0.5 -0.319 -0.31530340333092 -0.618592631225399 -1.013 -0.9941 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B18 compound treatment -0.125 -0.136 -0.31 -0.055 -0.0656 -0.15 0.023 0.0266965966690804 0.0523759585333667 -0.236 -0.6793 3557359 ACon1_000678 CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n4c1nc5ccccc5c4=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B19 compound treatment 0.143 0.132 0.3 0.111 0.1 0.24 0.038 0.0416965966690804 0.0818044054526108 0.3552 0.9146 3558569 ACon1_000679 CC1=C(CCC2=CC(O)OC2=O)[C@@]3(C)CCC[C@@]4(C)[C@@H]3C(OC4=O)C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B20 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 0.049 0.0526965966690804 0.103385266526723 -0.105 -0.3737 3557575 ACon1_000680 OCCc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B21 compound treatment -0.083 -0.0942 -0.21 0.222 0.211 0.5 0.071 0.0746965966690804 0.146546988674948 0.2492 0.4448 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B22 compound treatment -0.917 -0.928 -2.09 0.0 -0.0106 -0.02 -0.052 -0.0483034033309196 -0.0947662760628537 -1.277 -0.6097 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B23 compound treatment -0.167 -0.178 -0.4 -0.182 -0.193 -0.45 -0.228 -0.22430340333092 -0.440060053248651 -0.7475 -0.9987 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 B24 compound treatment -0.133 -0.144 -0.32 0.091 0.0804 0.19 0.503 0.50669659666908 0.994086259949178 0.4955 0.4662 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C01 compound treatment 0.462 0.451 1.02 0.083 0.0724 0.17 0.293 0.29669659666908 0.58208800307976 1.0211 0.8629 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C02 compound treatment 0.333 0.322 0.73 -0.818 -0.829 -1.95 -0.308 -0.30430340333092 -0.597011770151286 -1.0513 -0.4858 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C03 compound treatment 0.667 0.656 1.48 0.4 0.389 0.92 0.357 0.36069659666908 0.707649376601868 1.7909 0.9539 3558457 ACon1_000687 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CCC=C2CO)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C04 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.086 -0.0823034033309196 -0.161470755746474 -0.258 -0.8397 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C05 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.164 0.16769659666908 0.329003359574261 0.3979 0.7847 3558579 ACon1_000689 COc1cc2OC(CC(=O)c2c(O)c1OC)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C06 compound treatment 0.2 0.189 0.43 -0.04 -0.0506 -0.12 0.025 0.0286965966690804 0.0562997514559326 0.2095 0.4703 3554662 ACon1_000690 COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C07 compound treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 0.362 0.36569659666908 0.717458858908283 0.7107 0.792 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C08 compound treatment -0.091 -0.102 -0.23 -0.091 -0.102 -0.24 -0.166 -0.16230340333092 -0.318422472649109 -0.4548 -0.9888 3559200 ACon1_000692 COc1cc2occ(c3ccc4OCOc4c3)c(=O)c2c(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C09 compound treatment -0.091 -0.102 -0.23 -0.273 -0.284 -0.67 -0.169 -0.16530340333092 -0.324308162032958 -0.7054 -0.9082 3554819 ACon1_000693 COc1cc(=O)oc(/C(=C/C(=C/C(=C/C2(C)OC(C)C3(C)OC32)/C)/C)/C)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C10 compound treatment -0.187 -0.198 -0.45 -0.083 -0.0936 -0.22 -0.115 -0.11130340333092 -0.218365753123679 -0.5111 -0.9399 3558246 ACon1_000694 CC(C)C(=O)c1c(O)cc2OC(C)(C)C(CC=C(C)C)Cc2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C11 mock treatment 0.25 0.239 0.54 0.364 0.353 0.83 -0.223 -0.21930340333092 -0.430250570942236 0.5424 0.5023 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C12 mock treatment 0.143 0.132 0.3 0.538 0.527 1.24 0.049 0.0526965966690804 0.103385266526723 0.9476 0.7403 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C13 compound treatment -0.214 -0.225 -0.51 -0.25 -0.261 -0.61 -0.643 -0.63930340333092 -1.25424708468107 -1.3711 -0.923 3558047 ACon1_000695 COc1cc(CCO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C14 compound treatment -0.091 -0.102 -0.23 -0.25 -0.261 -0.61 -0.034 -0.0303034033309196 -0.0594521397597608 -0.5212 -0.7927 3614417 ACon1_000696 COC1CC(OC(O)C(O)C(O)C(O)C(O)CO)c2c(O)c3c(=O)oc(C)cc3cc2OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C15 mock treatment 0.083 0.0718 0.16 0.222 0.211 0.5 -0.098 -0.0943034033309196 -0.185013513281869 0.2738 0.4935 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C16 mock treatment -0.364 -0.375 -0.85 0.0 -0.0106 -0.02 -0.14 -0.13630340333092 -0.267413164655752 -0.657 -0.7405 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C17 compound treatment -0.385 -0.396 -0.89 -0.2 -0.211 -0.5 -0.968 -0.96430340333092 -1.89186343459803 -1.8938 -0.8809 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C18 compound treatment -0.174 -0.185 -0.42 -0.084 -0.0946 -0.22 -0.225 -0.22130340333092 -0.434174363864802 -0.6201 -0.9658 3557265 ACon1_000698 CC(=CCC/C(=C/CC/C(=C/Cc1c(C)cc(O)cc1O)/C)/C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C19 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.188 -0.18430340333092 -0.361584194797334 -0.1019 -0.243 3558297 ACon1_000699 CC(C)c1cc2CCC3C(C)(C)CCC[C@]3(C(=O)O)c2cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C20 compound treatment -0.667 -0.678 -1.53 -0.2 -0.211 -0.5 0.318 0.32169659666908 0.631135414611834 -0.8042 -0.4658 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C21 compound treatment 0.083 0.0718 0.16 0.071 0.0604 0.14 -0.46 -0.45630340333092 -0.895220032266293 -0.3413 -0.3707 3558324 ACon1_000701 CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C22 compound treatment 0.267 0.256 0.58 0.0 -0.0106 -0.02 0.334 0.33769659666908 0.662525757992361 0.7011 0.7979 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C23 compound treatment 0.467 0.456 1.03 -0.133 -0.144 -0.34 0.279 0.28269659666908 0.554621452621799 0.7184 0.591 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 C24 compound treatment 0.286 0.275 0.62 0.5 0.489 1.15 0.146 0.14969659666908 0.293689223271168 1.1919 0.8895 3557293 ACon1_000704 COC(=O)c1cccc2oc3cc(CO)cc(O)c3c(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D01 compound treatment -0.067 -0.0782 -0.18 -0.125 -0.136 -0.32 -0.075 -0.0713034033309196 -0.139889894672361 -0.3666 -0.9393 3557722 ACon1_000705 COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D02 compound treatment -0.071 -0.0822 -0.19 -0.143 -0.154 -0.36 -0.673 -0.66930340333092 -1.31310397851956 -1.0737 -0.7812 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D03 compound treatment 0.125 0.114 0.26 -0.059 -0.0696 -0.16 -0.649 -0.64530340333092 -1.26601846344877 -0.6773 -0.5202 3558643 ACon1_000707 COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c4c(cc(=O)oc4c1)c5ccc(O)c(O)c5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D04 compound treatment 0.133 0.122 0.27 -0.187 -0.198 -0.46 -0.638 -0.63430340333092 -1.24443760237466 -0.8283 -0.6106 1279467 ACon1_000708 COC(=O)C(Cc1ccccc1)NC(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D05 compound treatment -0.765 -0.776 -1.75 -0.467 -0.478 -1.12 -1.085 -1.08130340333092 -2.12140532056813 -2.8835 -0.9707 3614423 ACon1_000709 COC(=O)C1=CC=CC(CC(O)C(=O)O)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D06 compound treatment -0.125 -0.136 -0.31 -0.059 -0.0696 -0.16 -0.508 -0.50430340333092 -0.989391062407874 -0.8429 -0.8038 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D07 compound treatment 0.813 0.802 1.81 0.412 0.401 0.94 0.226 0.22969659666908 0.450640940173803 1.8489 0.8853 3614426 ACon1_000711 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)C5OC5C(=O)C4(C)C3C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D08 compound treatment 0.267 0.256 0.58 0.143 0.132 0.31 -0.146 -0.14230340333092 -0.27918454342345 0.3516 0.4935 3554252 ACon1_000712 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D09 compound treatment -0.429 -0.44 -0.99 -0.5 -0.511 -1.2 -0.103 -0.0993034033309196 -0.194822995588284 -1.3788 -0.8782 3558720 ACon1_000713 COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D10 compound treatment 0.316 0.305 0.69 0.286 0.275 0.65 0.303 0.30669659666908 0.60170696769259 1.1182 0.9985 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D11 mock treatment -0.062 -0.0732 -0.16 0.294 0.283 0.67 -0.262 -0.25830340333092 -0.506764532932271 -0.0029 -0.0034 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D12 mock treatment 0.0 -0.0112 -0.03 -0.067 -0.0776 -0.18 0.013 0.0166965966690804 0.0327569939205373 -0.101 -0.5397 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D13 compound treatment 0.111 0.0998 0.23 0.133 0.122 0.29 0.158 0.16169659666908 0.317231980806564 0.4793 0.9905 3614428 ACon1_000715 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC(C(C)(C)O)C3(C)CCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D14 compound treatment 0.0 -0.0112 -0.03 0.419 0.408 0.96 -0.226 -0.22230340333092 -0.436136260326085 0.2884 0.2732 3553648 ACon1_000716 CC(C)CC1NC(=O)C2CCCN2C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D15 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.431 0.43469659666908 0.852829714736806 0.4635 0.543 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D16 mock treatment -0.8 -0.811 -1.83 0.133 0.122 0.29 0.311 0.31469659666908 0.617402139382853 -0.5329 -0.2731 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D17 compound treatment 0.118 0.107 0.24 0.438 0.427 1.01 0.06 0.0636965966690804 0.124966127600835 0.7917 0.7602 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D18 compound treatment -0.25 -0.261 -0.59 0.0 -0.0106 -0.02 -0.2 -0.19630340333092 -0.385126952332729 -0.5766 -0.8191 3558526 ACon1_000718 COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D19 compound treatment -0.2 -0.211 -0.48 -0.2 -0.211 -0.5 0.059 0.0626965966690804 0.123004231139553 -0.4898 -0.7018 3614429 ACon1_000719 COc1cccc2oc3OC=C(CO)C=C(C(=O)O)c3c(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D20 compound treatment 0.333 0.322 0.73 -0.733 -0.744 -1.75 0.277 0.28069659666908 0.550697659699233 -0.2732 -0.1385 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D21 compound treatment 0.071 0.0598 0.13 0.588 0.577 1.36 0.152 0.15569659666908 0.305460602038866 1.0385 0.7424 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D22 compound treatment -0.294 -0.305 -0.69 -0.5 -0.511 -1.2 -0.518 -0.51430340333092 -1.0090100270207 -1.6732 -0.9768 3558751 ACon1_000722 COc1ccc(cc1OC)[C@@H]2O[C@H]([C@@H](C)[C@@H]2C)c3ccc(OC)c(OC)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D23 compound treatment -0.187 -0.198 -0.45 0.118 0.107 0.25 -0.161 -0.15730340333092 -0.308612990342694 -0.2902 -0.4846 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 D24 compound treatment -0.05 -0.0612 -0.14 -0.353 -0.364 -0.86 -0.243 -0.23930340333092 -0.469488500167895 -0.8445 -0.857 3554061 ACon1_000724 CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E01 mock treatment -0.071 -0.0822 -0.19 -0.154 -0.165 -0.39 0.008 0.0116965966690804 0.0229475116141226 -0.3172 -0.7381 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E02 mock treatment -0.077 -0.0882 -0.2 -0.1 -0.111 -0.26 -0.03 -0.0263034033309196 -0.0516045539146291 -0.2947 -0.8893 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E03 compound treatment 0.167 0.156 0.35 0.1 0.0894 0.21 0.153 0.15669659666908 0.307422498500149 0.5017 0.98 3558404 ACon1_000725 CC(C)c1ccc2c(CCC3[C@@](C)(CCC[C@@]32C)C(=O)O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E04 compound treatment -0.083 -0.0942 -0.21 0.111 0.1 0.24 0.011 0.0146965966690804 0.0288332009979714 0.0305 0.0956 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E05 compound treatment -0.5 -0.511 -1.15 -0.5 -0.511 -1.2 -1.435 -1.43130340333092 -2.80806908201716 -2.9799 -0.9129 3558134 ACon1_000727 Cc1c(O)cc2OC(CC(=O)c2c1O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E06 compound treatment 0.333 0.322 0.73 0.0 -0.0106 -0.02 0.206 0.20969659666908 0.411403010948145 0.642 0.7694 2082654 ACon1_000728 COc1ccc(cc1OC)c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E07 compound treatment 0.077 0.0658 0.15 0.1 0.0894 0.21 -0.097 -0.0933034033309196 -0.183051616820586 0.1014 0.3211 3557964 ACon1_000729 CC(=O)OC1C(O)C(O)C(CO)OC1Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E08 compound treatment -0.214 -0.225 -0.51 -0.5 -0.511 -1.2 -0.77 -0.76630340333092 -1.503407935264 -1.8545 -0.9319 3614436 ACon1_000730 COc1ccc(cc1)c2coc3c(CC=C(C)C)c(O)c(OC)cc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E09 mock treatment 0.118 0.107 0.24 -0.182 -0.193 -0.45 0.15 0.15369659666908 0.3015368091163 0.0515 0.0866 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E10 mock treatment 0.52 0.509 1.15 -0.083 -0.0936 -0.22 -0.019 -0.0153034033309196 -0.0300236928405167 0.5177 0.4432 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E11 compound treatment -0.2 -0.211 -0.48 -0.083 -0.0936 -0.22 -0.072 -0.0683034033309196 -0.134004205288513 -0.4793 -0.8855 1102884 ACon1_000731 Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E12 compound treatment 0.2 0.189 0.43 0.231 0.22 0.52 0.121 0.12469659666908 0.244641811739095 0.6864 0.9612 3614439 ACon1_000732 Cc1cc(O)c(C)c2OC(=O)c3c(C)cc(O)c(C)c3Oc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E13 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.278 0.28169659666908 0.552659556160516 0.2902 0.524 3558045 ACon1_000733 O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)/C=C/c2ccccc2)[C@H]1O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E14 compound treatment 0.25 0.239 0.54 -0.1 -0.111 -0.26 -0.03 -0.0263034033309196 -0.0516045539146291 0.1308 0.218 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E15 compound treatment -0.917 -0.928 -2.09 -0.2 -0.211 -0.5 -0.235 -0.23130340333092 -0.453793328477632 -1.7559 -0.7991 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E16 compound treatment 0.0 -0.0112 -0.03 0.143 0.132 0.31 0.133 0.13669659666908 0.26818456927449 0.3201 0.7774 3557786 ACon1_000736 CC1(C)[C@@H](O)C(=O)C[C@@]2(C)C1CC[C@@]3(C)O[C@](C)(CCC32)C=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E17 mock treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 -0.106 -0.10230340333092 -0.200708684972132 -0.2372 -0.8649 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E18 mock treatment 0.273 0.262 0.59 0.0 -0.0106 -0.02 0.243 0.24669659666908 0.483993180015613 0.6058 0.7933 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E19 compound treatment -0.083 -0.0942 -0.21 -0.1 -0.111 -0.26 0.393 0.39669659666908 0.778277649208054 0.1766 0.2083 3558389 ACon1_000737 CC(C)C1CC=C(C)C(O)CCC(=C)CC1OC2OC(COC(=O)C)C(O)C(O)C2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E20 compound treatment 0.083 0.0718 0.16 0.222 0.211 0.5 0.008 0.0116965966690804 0.0229475116141226 0.3939 0.7523 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E21 compound treatment -1.2 -1.21 -2.73 -0.7 -0.711 -1.67 -1.679 -1.67530340333092 -3.2867718185702 -4.4389 -0.9675 3558369 ACon1_000739 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCc4ccoc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E22 compound treatment -0.857 -0.868 -1.96 -0.091 -0.102 -0.24 -0.148 -0.14430340333092 -0.283108336346016 -1.4312 -0.7186 3558332 ACon1_000740 Oc1ccc(cc1O)C2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E23 compound treatment -0.286 -0.297 -0.67 0.0 -0.0106 -0.02 -0.024 -0.0203034033309196 -0.0398331751469314 -0.4241 -0.6316 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 E24 compound treatment -0.077 -0.0882 -0.2 0.167 0.156 0.37 -0.084 -0.0803034033309196 -0.157546962823908 0.0067 0.0151 3557578 ACon1_000742 OCC1OC(C(O)C(O)C1O)c2c(O)cc3oc(cc(=O)c3c2O)c4ccc(O)c(O)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F01 mock treatment 0.143 0.132 0.3 0.0 -0.0106 -0.02 -0.078 -0.0743034033309196 -0.14577558405621 0.073 0.22 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F02 mock treatment -0.2 -0.211 -0.48 0.231 0.22 0.52 0.068 0.0716965966690804 0.140661299291099 0.1058 0.1474 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F03 compound treatment 0.0 -0.0112 -0.03 0.3 0.289 0.68 -0.364 -0.36030340333092 -0.706877971983131 -0.0296 -0.0301 3558651 ACon1_000743 C[C@@H]1C[C@@H](O)C2[C@@](C)(CO)CCC[C@]2(C)[C@@]1(O)CCc3ccoc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F04 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 -0.025 -0.0213034033309196 -0.0417950716082144 -0.2704 -0.6683 3614448 ACon1_000744 COC(CC(OC)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F05 compound treatment 0.182 0.171 0.39 0.3 0.289 0.68 0.497 0.50069659666908 0.98231488118148 1.1825 0.9417 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F06 compound treatment -0.133 -0.144 -0.32 -0.041 -0.0516 -0.12 0.218 0.22169659666908 0.43494576848354 -0.0066 -0.0118 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F07 compound treatment 0.0 -0.0112 -0.03 -0.333 -0.344 -0.81 -0.29 -0.28630340333092 -0.561697633848193 -0.8055 -0.8181 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F08 compound treatment -0.167 -0.178 -0.4 -0.2 -0.211 -0.5 -0.172 -0.16830340333092 -0.330193851416806 -0.7085 -0.9866 3558636 ACon1_000748 CC(O)CCC1=CC[C@H]2OC(=O)C(=C)[C@@H]2CC1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F09 mock treatment -1.167 -1.18 -2.66 -0.111 -0.122 -0.29 -0.013 -0.00930340333091962 -0.0182523140728191 -1.7089 -0.6398 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F10 mock treatment 0.636 0.625 1.41 0.0 -0.0106 -0.02 0.075 0.0786965966690804 0.15439457452008 0.8879 0.6266 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F11 compound treatment 0.231 0.22 0.5 -0.5 -0.511 -1.2 0.053 0.0566965966690804 0.111232852371855 -0.3432 -0.2632 3558527 ACon1_000749 COc1ccc2ccc(=O)oc2c1C(OC(=O)C)C(=O)C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F12 compound treatment -0.222 -0.233 -0.53 0.1 0.0894 0.21 -0.232 -0.22830340333092 -0.447907639093783 -0.4406 -0.6103 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F13 compound treatment -0.357 -0.368 -0.83 -0.615 -0.626 -1.47 -2.11 -2.10630340333092 -4.13234919338314 -3.7146 -0.8321 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F14 compound treatment -0.3 -0.311 -0.7 0.083 0.0724 0.17 -0.242 -0.23830340333092 -0.467526603706612 -0.5765 -0.6704 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F15 compound treatment -0.417 -0.428 -0.97 -0.1 -0.111 -0.26 -0.942 -0.93830340333092 -1.84085412660467 -1.7702 -0.8451 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F16 compound treatment -0.286 -0.297 -0.67 -0.1 -0.111 -0.26 -0.916 -0.91230340333092 -1.78984481861131 -1.5703 -0.8142 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F17 mock treatment -0.1 -0.111 -0.25 0.0 -0.0106 -0.02 0.213 0.21669659666908 0.425136286177125 0.0864 0.1749 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F18 mock treatment 0.0 -0.0112 -0.03 -0.123 -0.134 -0.31 -0.014 -0.0103034033309196 -0.0202142105341021 -0.2076 -0.6573 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F19 compound treatment 0.1 0.0888 0.2 0.111 0.1 0.24 0.298 0.30169659666908 0.591897485386175 0.5937 0.8888 3554275 ACon1_000755 CCCCCC1=C(O)/C(=C/C(=O)O)/OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F20 compound treatment 0.182 0.171 0.39 -0.2 -0.211 -0.5 -0.235 -0.23130340333092 -0.453793328477632 -0.3257 -0.4206 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F21 compound treatment 0.0 -0.0112 -0.03 -0.222 -0.233 -0.55 -0.437 -0.43330340333092 -0.850096413656785 -0.8212 -0.8121 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F22 compound treatment 0.333 0.322 0.73 0.0 -0.0106 -0.02 -0.029 -0.0253034033309196 -0.0496426574533461 0.3758 0.5165 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F23 compound treatment -0.167 -0.178 -0.4 -0.1 -0.111 -0.26 -0.078 -0.0743034033309196 -0.14577558405621 -0.4662 -0.9321 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 F24 compound treatment -0.105 -0.116 -0.26 0.1 0.0894 0.21 0.381 0.38469659666908 0.754734891672659 0.406 0.4915 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G01 compound treatment 0.313 0.302 0.68 0.182 0.171 0.4 -0.056 -0.0523034033309196 -0.102613861907986 0.5664 0.7102 3558424 ACon1_000761 COc1ccc(cc1)c2coc3c(OC)c(OC)cc(OC4OC(CO)C(O)C(O)C4OC5OCC(O)C(O)C5O)c3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G02 compound treatment 0.083 0.0718 0.16 0.273 0.262 0.62 0.35 0.35369659666908 0.693916101372888 0.8505 0.9021 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G03 mock treatment 0.0 -0.0112 -0.03 0.222 0.211 0.5 -0.095 -0.0913034033309196 -0.17912782389802 0.1692 0.3197 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G04 mock treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 0.119 0.12269659666908 0.240718018816529 -0.0084 -0.025 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G05 compound treatment 0.167 0.156 0.35 0.1 0.0894 0.21 0.044 0.0476965966690804 0.0935757842203084 0.3783 0.9007 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G06 compound treatment 0.318 0.307 0.69 -0.06 -0.0706 -0.17 0.06 0.0636965966690804 0.124966127600835 0.3756 0.5201 3557361 ACon1_000764 COc1cc(OC)c2c(=O)oc(CC(O)CC(=O)C)cc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G07 compound treatment -0.583 -0.594 -1.34 -1.636 -1.65 -3.87 -2.004 -2.00030340333092 -3.92438816848715 -5.2754 -0.9297 1080935 ACon1_000765 Cc1c(O)cc2OC(CC(=O)c2c1O)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G08 compound treatment -0.077 -0.0882 -0.2 -0.2 -0.211 -0.5 -0.632 -0.62830340333092 -1.23266622360696 -1.1124 -0.8282 3614466 ACon1_000766 COc1cc(O)c-2c(CCc3cc(OC)c(OC)cc32)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G09 compound treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 -0.168 -0.16430340333092 -0.322346265571675 -0.3278 -0.8379 3557989 ACon1_000767 CC(C)(O)C1Oc2cc3occ(c4ccc(O)cc4)c(=O)c3c(O)c2C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G10 compound treatment -0.083 -0.0942 -0.21 -0.556 -0.567 -1.33 -0.09 -0.0863034033309196 -0.169318341591605 -0.9898 -0.7277 3559169 ACon1_000768 COc1ccc(cc1)C(O)CNC(=O)/C=C/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G11 compound treatment -0.067 -0.0782 -0.18 0.308 0.297 0.7 -0.503 -0.49930340333092 -0.979581580101459 -0.2633 -0.2165 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G12 compound treatment 0.143 0.132 0.3 0.0 -0.0106 -0.02 -0.037 -0.0333034033309196 -0.0653378291436097 0.1195 0.3913 3555309 ACon1_000770 COc1cccc2C(=O)OC(c21)c3ccc4C(O)C(C)CC(=O)c4c3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G13 compound treatment -0.2 -0.211 -0.48 0.083 0.0724 0.17 0.089 0.0926965966690804 0.181861124978041 -0.0715 -0.133 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G14 compound treatment 0.083 0.0718 0.16 -0.083 -0.0936 -0.22 0.038 0.0416965966690804 0.0818044054526108 0.0136 0.0477 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G15 compound treatment -0.083 -0.0942 -0.21 0.2 0.189 0.45 0.051 0.0546965966690804 0.107309059449289 0.1967 0.3894 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G16 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 -0.106 -0.10230340333092 -0.200708684972132 -0.0368 -0.142 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G17 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.144 0.14769659666908 0.289765430348602 0.41 0.7705 3614471 ACon1_000775 COc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G18 compound treatment 0.355 0.344 0.77 -0.094 -0.105 -0.25 0.066 0.0696965966690804 0.136737506368533 0.3843 0.4661 3558265 ACon1_000776 COc1ccc(cc1)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G19 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.203 -0.19930340333092 -0.391012641716578 -0.2547 -0.6486 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G20 mock treatment -0.182 -0.193 -0.44 -0.25 -0.261 -0.61 -0.031 -0.0273034033309196 -0.053566450375912 -0.6362 -0.844 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G21 compound treatment -0.35 -0.361 -0.81 -0.083 -0.0936 -0.22 0.272 0.27569659666908 0.540888177392819 -0.2848 -0.2843 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G22 compound treatment 0.0 -0.0112 -0.03 0.438 0.427 1.01 -0.023 -0.0193034033309196 -0.0378712786856485 0.5441 0.5406 1047948 ACon1_000778 COc1cc(cc(OC)c1OC)C2OCC3C(OCC23)c4cc(OC)c(OC)c(OC)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G23 compound treatment 0.067 0.0558 0.13 0.2 0.189 0.45 -0.25 -0.24630340333092 -0.483221775396876 0.0509 0.0761 3558322 ACon1_000779 CC(C)c1cc2C(O)C[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 G24 compound treatment 0.133 0.122 0.27 0.231 0.22 0.52 0.052 0.0556965966690804 0.109270955910572 0.521 0.8729 3558519 ACon1_000780 OCC1C(O)CC2C1C(=O)OCC2=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H01 compound treatment 0.043 0.0318 0.07 0.067 0.0564 0.13 0.098 0.10169659666908 0.199518193129587 0.2332 0.9324 3614474 ACon1_000781 COc1c2C(=O)OCc2c(C)c3OC4(C)CC(O)C5(O)C(C)(CCC(=O)OC5(C)C)C4Cc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H02 compound treatment -0.312 -0.323 -0.73 0.086 0.0754 0.18 -0.319 -0.31530340333092 -0.618592631225399 -0.6753 -0.6947 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H03 mock treatment 0.2 0.189 0.43 -0.267 -0.278 -0.65 0.113 0.11669659666908 0.228946640048831 9.0E-4 0.0011 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H04 mock treatment 0.0 -0.0112 -0.03 -0.214 -0.225 -0.53 -0.355 -0.35130340333092 -0.689220903831584 -0.7175 -0.8259 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H05 compound treatment 0.0 -0.0112 -0.03 0.143 0.132 0.31 -0.378 -0.37430340333092 -0.734344522441092 -0.2587 -0.3241 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H06 compound treatment 0.333 0.322 0.73 0.406 0.395 0.93 0.225 0.22869659666908 0.44867904371252 1.2149 0.9626 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H07 compound treatment -0.143 -0.154 -0.35 -0.231 -0.242 -0.57 -0.065 -0.0613034033309196 -0.120270930059532 -0.5982 -0.8837 3558479 ACon1_000785 C[C@@]1(CCC2=C(C1)C(=O)CC3[C@@](C)(CCC[C@@]32C)C(=O)O)C=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H08 compound treatment 0.333 0.322 0.73 -0.067 -0.0776 -0.18 -0.422 -0.41830340333092 -0.820667966737541 -0.1604 -0.1444 3553528 ACon1_000786 CC(C)C(=O)OC/C(=C/CCC(=C)C1CC=C(CO)C(C1)OC(=O)C(C)C)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H09 compound treatment 0.125 0.114 0.26 -0.636 -0.647 -1.52 0.214 0.21769659666908 0.427098182638408 -0.4835 -0.3021 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H10 compound treatment 0.278 0.267 0.6 0.067 0.0564 0.13 0.446 0.44969659666908 0.88225816165605 0.9332 0.8673 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H11 compound treatment 0.211 0.2 0.45 0.353 0.342 0.81 0.082 0.0856965966690804 0.16812784974906 0.8222 0.8764 3557942 ACon1_000789 CC1CCC2(C)C(CC(=O)C=C2C)C1(C)CC/C(=C\C(=O)O)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H12 compound treatment 0.158 0.147 0.33 -0.2 -0.211 -0.5 0.179 0.18269659666908 0.358431806493505 0.112 0.1611 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H13 compound treatment 0.579 0.568 1.28 0.313 0.302 0.71 1.303 1.30669659666908 2.23966089394446 2.4428 0.9129 1712662 ACon1_000791 COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H14 compound treatment 0.25 0.239 0.54 -0.524 -0.535 -1.26 0.033 0.0366965966690804 0.0719949231461961 -0.3737 -0.2728 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H15 compound treatment 0.125 0.114 0.26 0.278 0.267 0.63 -0.356 -0.35230340333092 -0.691182800292867 0.1123 0.1159 3559760 ACon1_000793 COc1cc(OC)c2c(=O)c(OC)c(oc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H16 compound treatment -0.857 -0.868 -1.96 0.077 0.0664 0.16 0.108 0.11169659666908 0.219137157742417 -0.9131 -0.4622 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H17 compound treatment -0.286 -0.297 -0.67 -0.308 -0.319 -0.75 -0.224 -0.22030340333092 -0.432212467403519 -1.069 -0.977 3557608 ACon1_000795 COC(=O)C1=CCC[C@@H]2[C@@]3(CC(OC3=O)c4ccoc4)[C@H](C)CC[C@]21C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H18 compound treatment -0.562 -0.573 -1.29 -0.12 -0.131 -0.31 -0.154 -0.15030340333092 -0.294879715113714 -1.0935 -0.8039 3558016 ACon1_000796 COc1c(oc2c(OC)c(O)cc(O)c2c1=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H19 mock treatment -0.214 -0.225 -0.51 -0.357 -0.368 -0.86 -0.506 -0.50230340333092 -0.985467269485308 -1.3612 -0.9682 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H20 mock treatment -0.214 -0.225 -0.51 0.143 0.132 0.31 -0.599 -0.59530340333092 -1.16792364038462 -0.7875 -0.6007 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H21 compound treatment -1.778 -1.79 -4.03 -0.435 -0.446 -1.05 -0.901 -0.89730340333092 -1.76041637169207 -3.9499 -0.8732 3558356 ACon1_000797 CCC1C2O[C@H]3OC=C([C@H]4C=C[C@]2(OC1=O)[C@@H]34)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H22 compound treatment 0.235 0.224 0.5 0.188 0.177 0.42 -0.149 -0.14530340333092 -0.285070232807299 0.3677 0.5148 3558238 ACon1_000798 CC(O)(C=C)C(O)CC1C(=C)CCC2C(C)(CCCC12C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H23 compound treatment 0.158 0.147 0.33 -0.176 -0.187 -0.44 -1.376 -1.37230340333092 -2.69231719080147 -1.6168 -0.5884 3553600 ACon1_000799 CC(C)C1NC(=O)/C(=C/c2nc[nH]c2C(C)(C)C=C)/NC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 H24 compound treatment -0.944 -0.955 -2.15 -1.4 -1.41 -3.32 -1.323 -1.31930340333092 -2.58833667835347 -4.6533 -0.9844 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I01 compound treatment 0.286 0.275 0.62 0.25 0.239 0.56 0.141 0.14469659666908 0.283879740964753 0.8467 0.9578 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I02 compound treatment -0.231 -0.242 -0.55 -0.1 -0.111 -0.26 -0.093 -0.0893034033309196 -0.175204030975454 -0.5665 -0.8998 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I03 compound treatment 0.583 0.572 1.29 0.4 0.389 0.92 0.473 0.47669659666908 0.935229366110689 1.813 0.9869 3558461 ACon1_000803 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CCC=C2COC(=O)C)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I04 compound treatment -0.364 -0.375 -0.85 0.267 0.256 0.6 -0.019 -0.0153034033309196 -0.0300236928405167 -0.1573 -0.1514 3558501 ACon1_000804 CC(OC1OC(CO)C(O)C(O)C1O)C2C(O)CC3C4CCC5=CC(=O)CCC5(C)C4CCC23C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I05 mock treatment 0.214 0.203 0.46 -0.1 -0.111 -0.26 -0.307 -0.30330340333092 -0.595049873690003 -0.2298 -0.2893 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I06 mock treatment 0.167 0.156 0.35 0.091 0.0804 0.19 -0.474 -0.47030340333092 -0.922686582724254 -0.2207 -0.2196 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I07 compound treatment -0.182 -0.193 -0.44 -0.2 -0.211 -0.5 0.0 0.00369659666908038 0.0072523399238591 -0.5332 -0.8084 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I08 compound treatment -0.182 -0.193 -0.44 0.2 0.189 0.45 -0.266 -0.26230340333092 -0.514612118777403 -0.2912 -0.3604 3614493 ACon1_000806 COc1cc(O)c2c(=O)cc(oc2c1OC)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I09 compound treatment 0.429 0.418 0.94 0.188 0.177 0.42 0.3 0.30369659666908 0.595821278308741 1.1287 0.9485 3557926 ACon1_000807 CC1(C)C2CC(OC3OC(CO)C(O)C(O)C3O)C1(C)CC2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I10 compound treatment -1.682 -1.69 -3.82 -0.167 -0.178 -0.42 -0.49 -0.48630340333092 -0.954076926104781 -2.9955 -0.7572 3558796 ACon1_000808 COc1cc(O)c(OC)c2OC(CC(=O)c12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I11 compound treatment -0.154 -0.165 -0.37 0.273 0.262 0.62 -0.42 -0.41630340333092 -0.816744173814975 -0.3301 -0.303 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I12 compound treatment -1.062 -1.07 -2.42 -1.167 -1.18 -2.77 -1.437 -1.43330340333092 -2.81199287493972 -4.6195 -0.9978 2084711 ACon1_000810 CC(=CCc1c(O)ccc2ccc(=O)oc12)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I13 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 -0.167 -0.16330340333092 -0.320384369110392 -0.1215 -0.3486 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I14 compound treatment -0.417 -0.428 -0.97 -0.2 -0.211 -0.5 -0.342 -0.33830340333092 -0.663716249834906 -1.2264 -0.9643 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I15 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 -0.359 -0.35530340333092 -0.697068489676716 -0.703 -0.8217 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I16 compound treatment -0.636 -0.647 -1.46 0.0 -0.0106 -0.02 -0.282 -0.27830340333092 -0.54600246215793 -1.1718 -0.7522 3557723 ACon1_000814 CC1[C@@H]2CC/C(=C/CC/C(=C/[C@H]2OC1=O)/C)/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I17 compound treatment -0.091 -0.102 -0.23 -0.2 -0.211 -0.5 -0.721 -0.71730340333092 -1.40727500866114 -1.2315 -0.8158 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I18 compound treatment 0.056 0.0448 0.1 0.273 0.262 0.62 -0.298 -0.29430340333092 -0.577392805538457 0.0814 0.0956 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I19 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 0.189 0.19269659666908 0.378050771106335 0.0709 0.16 3614503 ACon1_000817 CC1OC(=O)CC2C(=CC3(O)CC(C)(C)CC213)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I20 compound treatment -0.545 -0.556 -1.25 0.0 -0.0106 -0.02 -0.21 -0.20630340333092 -0.404745916945558 -0.9718 -0.7376 1072848 ACon1_000818 COc1c(oc2cc(O)cc(O)c2c1=O)c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I21 mock treatment 0.385 0.374 0.84 -0.375 -0.386 -0.91 0.026 0.0296965966690804 0.0582616479172155 -0.0036 -0.0029 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I22 mock treatment 0.25 0.239 0.54 -0.3 -0.311 -0.73 -0.243 -0.23930340333092 -0.469488500167895 -0.3821 -0.3739 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I23 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.08 -0.0763034033309196 -0.149699376978776 -0.2512 -0.8339 3554830 ACon1_000819 COc1cc(c(OC)c2oc3cc(O)c(O)cc3c12)c4ccc(O)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 I24 compound treatment -0.077 -0.0882 -0.2 -0.273 -0.284 -0.67 0.0 0.00369659666908038 0.0072523399238591 -0.4957 -0.7121 3558502 ACon1_000820 COc1cc2OCOc2cc1c3coc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4c3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J01 compound treatment 0.286 0.275 0.62 -0.154 -0.165 -0.39 0.229 0.23269659666908 0.456526629557652 0.3977 0.4617 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J02 compound treatment -0.167 -0.178 -0.4 -1.154 -1.16 -2.74 -1.331 -1.32730340333092 -2.60403185004373 -3.3171 -0.8727 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J03 compound treatment 0.563 0.552 1.24 0.0 -0.0106 -0.02 -0.095 -0.0913034033309196 -0.17912782389802 0.6003 0.4776 3558664 ACon1_000823 CC(C(=O)O)[C@@]12CC[C@H](C)[C@H](CCC(=O)O)C(C)C2O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J04 compound treatment -0.412 -0.423 -0.95 -0.091 -0.102 -0.24 -1.283 -1.27930340333092 -2.50986081990215 -2.1377 -0.793 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J05 mock treatment -0.1 -0.111 -0.25 0.1 0.0894 0.21 -0.214 -0.21030340333092 -0.41259350279069 -0.2614 -0.4965 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J06 mock treatment 0.133 0.122 0.27 -0.04 -0.0506 -0.12 0.09 0.0936965966690804 0.183823021439324 0.196 0.558 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J07 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.143 0.14669659666908 0.287803533887319 0.1373 0.4733 3558736 ACon1_000825 CC1CCC2(C)C(CCC=C2C(=O)O)C1(C)CCC3=CC(O)OC3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J08 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.295 -0.29130340333092 -0.571507116154608 -0.2404 -0.401 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J09 compound treatment -0.364 -0.375 -0.85 0.111 0.1 0.24 0.252 0.25569659666908 0.50165024816716 -0.0622 -0.0615 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J10 compound treatment -0.75 -0.761 -1.72 0.0 -0.0106 -0.02 -0.039 -0.0353034033309196 -0.0692616220661755 -1.0449 -0.6085 3553747 ACon1_000828 CC(O)C(C)CC/C=C(\C)/C(O)C/C=C(\C)/C=C/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J11 compound treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 -0.725 -0.72130340333092 -1.41512259450627 -0.5206 -0.3438 3614508 ACon1_000829 COc1cc(oc(=O)c1C)/C(=C/C(C)CCCC(=O)O)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J12 compound treatment -0.111 -0.122 -0.28 -0.3 -0.311 -0.73 -0.467 -0.46330340333092 -0.908953307495274 -1.1056 -0.9227 3554483 ACon1_000830 CN1C(=O)C23CC4=CC=CC(OC(=O)C)C4N3C(=O)C1(CO)SS2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J13 compound treatment -1.312 -1.32 -2.98 -0.538 -0.549 -1.29 -0.766 -0.76230340333092 -1.49556034941887 -3.3305 -0.931 3559771 ACon1_000831 COc1ccc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J14 compound treatment 0.077 0.0658 0.15 0.333 0.322 0.76 0.188 0.19169659666908 0.376088874645052 0.7407 0.8618 3557886 ACon1_000832 COc1cc(CCCO)cc2C(CO)C(Oc21)c3ccc(OC)c(OC4OC(CO)C(O)C(O)C4O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J15 compound treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 -0.617 -0.61330340333092 -1.20323777668771 -0.8744 -0.7068 3559738 ACon1_000833 COC1=CC(C)c2c(C)c3c(C)coc3c(OC)c2C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J16 compound treatment 0.542 0.531 1.2 0.077 0.0664 0.16 0.027 0.0306965966690804 0.0602235443784985 0.8158 0.6752 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J17 compound treatment -0.1 -0.111 -0.25 0.0 -0.0106 -0.02 -0.143 -0.13930340333092 -0.273298854039601 -0.3168 -0.8526 3558487 ACon1_000835 CC1=C2[C@H](O)C(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J18 compound treatment 0.167 0.156 0.35 -0.016 -0.0266 -0.06 0.333 0.33669659666908 0.660563861531078 0.5481 0.73 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J19 compound treatment -0.333 -0.344 -0.78 -0.1 -0.111 -0.26 -0.319 -0.31530340333092 -0.618592631225399 -0.9552 -0.9313 3614518 ACon1_000837 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2CO1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J20 compound treatment 0.368 0.357 0.8 0.0 -0.0106 -0.02 -0.053 -0.0493034033309196 -0.0967281725241367 0.3941 0.4863 3558583 ACon1_000838 C/C=C(/C)\C(=O)OC1C(=C)C2CC31CCC4[C@](C)(CCC[C@]4(C)C3CC2)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J21 mock treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 -0.139 -0.13530340333092 -0.26545126819447 -0.3995 -0.8287 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J22 mock treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.036 0.0396965966690804 0.0778806125300449 0.2529 0.6425 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J23 compound treatment 0.5 0.489 1.1 -0.091 -0.102 -0.24 -0.157 -0.15330340333092 -0.300765404497562 0.3245 0.2781 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 J24 compound treatment -0.059 -0.0702 -0.16 -0.1 -0.111 -0.26 -0.477 -0.47330340333092 -0.928572272108103 -0.7776 -0.7958 3614523 ACon1_000840 COC1C(=O)Nc2ccc3C=CC(C)(CCC=C(C)C)Oc3c2C1(O)c4ccc(OC)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K01 compound treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 -0.126 -0.12230340333092 -0.239946614197791 -0.0438 -0.143 3558362 ACon1_000841 CC(=CCC/C(=C/C(O)C/C(=C/C(O)CC(C)(O)C=C)/C)/C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K02 compound treatment 0.154 0.143 0.32 0.154 0.143 0.34 -0.19 -0.18630340333092 -0.365507987719899 0.1696 0.2863 3558452 ACon1_000842 COc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K03 compound treatment 0.231 0.22 0.5 0.091 0.0804 0.19 0.156 0.15969659666908 0.313308187883998 0.5762 0.9354 3558557 ACon1_000843 C/C(=C/COc1c(OC2OC(CO)C(O)C(O)C2O)ccc3ccc(=O)oc13)/CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K04 compound treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 -0.077 -0.0733034033309196 -0.143813687594927 -0.0117 -0.0564 3558485 ACon1_000844 CC1[C@H]2C[C@@H]3[C@@H](CC[C@@]3(C)O)C(=C)CC2OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K05 compound treatment 0.083 0.0718 0.16 0.2 0.189 0.45 0.216 0.21969659666908 0.431021975560974 0.5996 0.9358 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K06 compound treatment 0.15 0.139 0.31 0.0 -0.0106 -0.02 -0.101 -0.0973034033309196 -0.190899202665718 0.0561 0.1526 3614529 ACon1_000846 COc1ccc2C(=O)[C@]3(O)[C@@H](COc4cc5OCOc5cc43)Oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K07 mock treatment -0.167 -0.178 -0.4 -0.2 -0.211 -0.5 -0.17 -0.16630340333092 -0.326270058494241 -0.7063 -0.9859 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K08 mock treatment -0.091 -0.102 -0.23 0.133 0.122 0.29 0.049 0.0526965966690804 0.103385266526723 0.093 0.2428 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K09 compound treatment -0.4 -0.411 -0.93 -0.333 -0.344 -0.81 -0.185 -0.18130340333092 -0.355698505413485 -1.2071 -0.9429 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K10 compound treatment 0.071 0.0598 0.13 -0.133 -0.144 -0.34 -0.138 -0.13430340333092 -0.263489371733187 -0.2693 -0.5996 3554481 ACon1_000848 CN1C(=O)[C@@]2(Cc3ccccc3)SSS[C@]1(CO)C(=O)N2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K11 compound treatment -0.231 -0.242 -0.55 -0.308 -0.319 -0.75 -0.479 -0.47530340333092 -0.932496065030669 -1.2862 -0.9781 3614533 ACon1_000849 CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K12 compound treatment 0.125 0.114 0.26 -0.154 -0.165 -0.39 0.13 0.13369659666908 0.262298879890641 0.076 0.1425 3558064 ACon1_000850 COc1cc2oc(cc(=O)c2c(O)c1OC)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K13 compound treatment 0.417 0.406 0.91 0.4 0.389 0.92 0.7 0.70369659666908 1.38057986282192 1.8541 0.9797 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K14 compound treatment -0.077 -0.0882 -0.2 0.077 0.0664 0.16 -0.338 -0.33430340333092 -0.655868663989774 -0.4032 -0.5736 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K15 mock treatment -0.077 -0.0882 -0.2 0.1 0.0894 0.21 -0.585 -0.58130340333092 -1.14045708992666 -0.6517 -0.5539 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K16 mock treatment 0.167 0.156 0.35 0.154 0.143 0.34 -0.116 -0.11230340333092 -0.220327649584962 0.2704 0.5058 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K17 compound treatment 0.083 0.0718 0.16 0.2 0.189 0.45 0.645 0.64869659666908 1.27267555745136 1.0855 0.7993 3558293 ACon1_000853 CC(C)c1cc2CCC3C(C)(CO)C[C@H](O)C[C@]3(C)c2cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K18 compound treatment 0.167 0.156 0.35 -0.062 -0.0726 -0.17 -0.229 -0.22530340333092 -0.442021949709934 -0.151 -0.256 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K19 compound treatment 0.071 0.0598 0.13 -0.4 -0.411 -0.97 -0.97 -0.96630340333092 -1.89578722752059 -1.5743 -0.7385 3553957 ACon1_000855 CC1C(OC(=O)C)C(OC(=O)C)C2=C(CCCC2(C)C)C1(C)CCC(C)(O)C=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K20 compound treatment 0.0 -0.0112 -0.03 0.267 0.256 0.6 0.273 0.27669659666908 0.542850073854102 0.6471 0.7971 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K21 compound treatment 0.2 0.189 0.43 -0.167 -0.178 -0.42 -0.035 -0.0313034033309196 -0.0614140362210438 -0.0309 -0.0516 3558329 ACon1_000857 COc1c(O)cc(CCc2cc(O)cc(O)c2)cc1CC(O)C(=C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K22 compound treatment -0.357 -0.368 -0.83 0.357 0.346 0.81 -0.446 -0.44230340333092 -0.867753481808332 -0.5096 -0.3512 3553545 ACon1_000858 CC(C)C(OC(=O)C)c1nc2ccccc2c(=O)n1C3CC4(OC3=O)C5N(O)C(C)(C)C(=O)N5c6ccccc64 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K23 mock treatment -0.077 -0.0882 -0.2 -0.154 -0.165 -0.39 -0.371 -0.36730340333092 -0.720611247212111 -0.7543 -0.8961 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 K24 mock treatment 0.0 -0.0112 -0.03 0.143 0.132 0.31 -0.072 -0.0683034033309196 -0.134004205288513 0.0879 0.2586 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L01 compound treatment -0.389 -0.4 -0.9 -0.25 -0.261 -0.61 -0.245 -0.24130340333092 -0.473412293090461 -1.148 -0.9656 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L02 compound treatment -0.278 -0.289 -0.65 -0.375 -0.386 -0.91 -0.203 -0.19930340333092 -0.391012641716578 -1.1258 -0.9513 3558654 ACon1_000860 COc1cc(/C=C/C(=O)CC(=O)\C=C\c2ccc(O)c(O)c2)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L03 compound treatment -1.133 -1.14 -2.58 -1.333 -1.34 -3.16 -0.275 -0.27130340333092 -0.532269186928949 -3.6212 -0.8802 3558666 ACon1_000861 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)C(=C)[C@H]1CCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L04 compound treatment -1.786 -1.8 -4.05 -1.75 -1.76 -4.14 -2.61 -2.60630340333092 -5.11329742402461 -7.6822 -0.9942 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L05 compound treatment -0.308 -0.319 -0.72 0.0 -0.0106 -0.02 0.02 0.0236965966690804 0.0464902691495179 -0.4029 -0.5585 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L06 compound treatment 0.286 0.275 0.62 0.381 0.37 0.87 0.073 0.0766965966690804 0.150470781597514 0.9476 0.8777 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L07 mock treatment -0.143 -0.154 -0.35 -0.308 -0.319 -0.75 -0.223 -0.21930340333092 -0.430250570942236 -0.8817 -0.9467 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L08 mock treatment -0.143 -0.154 -0.35 -0.071 -0.0816 -0.19 -0.735 -0.73130340333092 -1.4347415591191 -1.1398 -0.7657 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L09 compound treatment -0.389 -0.4 -0.9 -1.059 -1.07 -2.52 -0.3 -0.29630340333092 -0.581316598461023 -2.3091 -0.8441 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L10 compound treatment -0.524 -0.535 -1.21 -0.647 -0.658 -1.55 -1.149 -1.14530340333092 -2.24696669409024 -2.8869 -0.9678 3558492 ACon1_000866 COc1cc(CC2COC(C2COC(=O)C)c3ccc(O)c(OC)c3)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L11 compound treatment -1.259 -1.27 -2.86 -1.222 -1.23 -2.9 -3.004 -3.00030340333092 -5.88628462977009 -6.7255 -0.9394 3614544 ACon1_000867 CC1CCC/C=C/2\C3C(OC(=C3C(=O)O1)\C=C\C=C\C=C\C(=O)O)C=CC2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L12 compound treatment -0.067 -0.0782 -0.18 -0.133 -0.144 -0.34 0.013 0.0166965966690804 0.0327569939205373 -0.2778 -0.7266 3554712 ACon1_000868 COC(=O)c1cc(OC)cc(O)c1C(=O)c2c(O)cc(C)cc2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L13 compound treatment -0.647 -0.658 -1.48 -0.429 -0.44 -1.03 -0.863 -0.85930340333092 -1.68586430616332 -2.4269 -0.9816 3559773 ACon1_000869 COc1cc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)cc(OC)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L14 compound treatment -0.176 -0.187 -0.42 -0.235 -0.246 -0.58 -0.072 -0.0683034033309196 -0.134004205288513 -0.6545 -0.8993 3558463 ACon1_000870 CC(C)c1cc2C3OC(=O)[C@@]4(CCCC(C)(C)C4[C@H]3O)c2c(O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L15 mock treatment -0.2 -0.211 -0.48 -0.429 -0.44 -1.03 -1.082 -1.07830340333092 -2.11551963118428 -2.0933 -0.8713 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L16 mock treatment -0.5 -0.511 -1.15 -0.538 -0.549 -1.29 -0.768 -0.76430340333092 -1.49948414234144 -2.276 -0.9942 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L17 compound treatment -0.071 -0.0822 -0.19 0.071 0.0604 0.14 -0.137 -0.13330340333092 -0.261527475271904 -0.1759 -0.5017 3555854 ACon1_000871 OC(=O)CCC1OC(=O)C(=C1c2ccccc2)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L18 compound treatment -0.133 -0.144 -0.32 -0.059 -0.0696 -0.16 -0.34 -0.33630340333092 -0.65979245691234 -0.6631 -0.88 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L19 compound treatment -0.214 -0.225 -0.51 -0.5 -0.511 -1.2 -0.429 -0.42530340333092 -0.834401241966522 -1.4683 -0.9484 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L20 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 -0.222 -0.21830340333092 -0.428288674480953 -0.1838 -0.4087 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L21 compound treatment -0.5 -0.511 -1.15 -0.286 -0.297 -0.7 -0.044 -0.0403034033309196 -0.0790711043725902 -1.1137 -0.8254 3554505 ACon1_000875 CO[C@@H]1C[C@]2(CC=C)[C@@H](C)[C@@H](OC2=C(OC)C1=O)c3cc4OCOc4c(OC)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L22 compound treatment -1.5 -1.51 -3.41 -0.333 -0.344 -0.81 -2.222 -2.21830340333092 -4.35208159704683 -4.9459 -0.8855 3558750 ACon1_000876 CC(=CCCC(=CCCC(=CC1C(O)C=C(C)C1=O)C)C(=O)O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L23 mock treatment -0.292 -0.303 -0.68 -0.611 -0.622 -1.46 -0.767 -0.76330340333092 -1.49752224588016 -2.1034 -0.9553 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 L24 mock treatment -0.071 -0.0822 -0.19 -0.143 -0.154 -0.36 -0.164 -0.16030340333092 -0.314498679726543 -0.4971 -0.968 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M01 compound treatment -0.214 -0.225 -0.51 -0.25 -0.261 -0.61 -0.433 -0.42930340333092 -0.842248827811654 -1.1332 -0.9779 2112282 ACon1_000877 CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CCC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M02 compound treatment -0.167 -0.178 -0.4 -0.1 -0.111 -0.26 -0.238 -0.23430340333092 -0.45967901786148 -0.6475 -0.9758 3558453 ACon1_000878 COc1cc(ccc1O)c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M03 compound treatment -0.273 -0.284 -0.64 -0.2 -0.211 -0.5 -0.3 -0.29630340333092 -0.581316598461023 -0.9915 -0.9946 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M04 compound treatment -0.909 -0.92 -2.07 -0.2 -0.211 -0.5 -0.225 -0.22130340333092 -0.434174363864802 -1.7342 -0.7969 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M05 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.236 -0.23230340333092 -0.455755224938915 -0.4105 -0.8029 3553941 ACon1_000881 CC1=CC2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)(C43CO4)[C@@]2(CO)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M06 compound treatment -0.526 -0.537 -1.21 -0.346 -0.357 -0.84 -0.297 -0.29330340333092 -0.575430909077174 -1.5156 -0.9584 3559292 ACon1_000882 CO[C@H]1C[C@@H](Oc2c(CC=C(C)C)c(OC)cc(OC)c12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M07 compound treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 0.565 0.56869659666908 1.11572384054872 0.361 0.3089 3557952 ACon1_000883 COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M08 compound treatment -0.333 -0.344 -0.78 -0.333 -0.344 -0.81 -0.395 -0.39130340333092 -0.767696762282902 -1.3578 -0.9997 3554197 ACon1_000884 CCC1(C)C(O)C2=COC(=C(C)C2=CC1=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M09 mock treatment -0.167 -0.178 -0.4 0.1 0.0894 0.21 -0.341 -0.33730340333092 -0.661754353373623 -0.4925 -0.6139 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M10 mock treatment -0.333 -0.344 -0.78 -0.091 -0.102 -0.24 -0.037 -0.0333034033309196 -0.0653378291436097 -0.6236 -0.7657 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M11 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.249 0.25269659666908 0.495764558783311 0.3757 0.7116 3553758 ACon1_000885 CC(O)CCCC1Cc2cccc(O)c2C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M12 compound treatment 0.182 0.171 0.39 -0.1 -0.111 -0.26 0.194 0.19769659666908 0.387860253412749 0.296 0.4891 3554988 ACon1_000886 COc1cc(O)c2c(=O)oc3c(O)c(OC)cc(C)c3c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M13 mock treatment -0.077 -0.0882 -0.2 -0.167 -0.178 -0.42 -0.047 -0.0433034033309196 -0.0849567937564391 -0.405 -0.861 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M14 mock treatment -0.167 -0.178 -0.4 -0.1 -0.111 -0.26 -0.178 -0.17430340333092 -0.341965230184504 -0.5795 -0.9853 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M15 compound treatment 0.455 0.444 1.0 0.545 0.534 1.26 0.458 0.46169659666908 0.905800919191445 1.8264 0.9902 3614568 ACon1_000887 CC1OC(OC(=O)C2=CC3CC(C)(C)CC34C2CC(=O)OC4C)C(O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M16 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.051 -0.0473034033309196 -0.0928043796015708 -0.0825 -0.8305 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M17 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.066 -0.0623034033309196 -0.122232826520815 -0.0995 -0.7817 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M18 compound treatment 0.0 -0.0112 -0.03 0.207 0.196 0.46 -0.108 -0.10430340333092 -0.204632477894698 0.1341 0.265 3557955 ACon1_000890 CC(O)CCCCCCCCCC(Cc1cc(O)cc(O)c1)OC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M19 compound treatment -0.083 -0.0942 -0.21 -0.1 -0.111 -0.26 -0.048 -0.0443034033309196 -0.086918690217722 -0.3229 -0.9311 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M20 compound treatment 0.429 0.418 0.94 0.273 0.262 0.62 0.308 0.31169659666908 0.611516449999004 1.2532 0.978 3554267 ACon1_000892 CCCCCC(O)C1OC(=O)CCC(O)C(O)/C=C/C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M21 compound treatment -0.091 -0.102 -0.23 -0.111 -0.122 -0.29 -0.363 -0.35930340333092 -0.704916075521848 -0.7051 -0.8871 3558351 ACon1_000893 Cc1cc(O)c2C(=O)c3c(O)cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc3C(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M22 compound treatment 0.133 0.122 0.27 0.1 0.0894 0.21 0.21 0.21369659666908 0.419250596793276 0.522 0.9605 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M23 compound treatment 0.0 -0.0112 -0.03 0.3 0.289 0.68 0.062 0.0656965966690804 0.128889920523401 0.453 0.6532 3558422 ACon1_000895 CC(=O)OC1C(=C)C2C[C@]31CCC4[C@@](C)(CCC[C@@]4(C)C3CC2)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 M24 compound treatment -0.091 -0.102 -0.23 -0.4 -0.411 -0.97 -0.288 -0.28430340333092 -0.557773840925627 -1.0127 -0.8892 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N01 compound treatment -0.125 -0.136 -0.31 -0.462 -0.473 -1.11 -0.837 -0.83330340333092 -1.63485499816996 -1.763 -0.8812 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N02 compound treatment 0.167 0.156 0.35 -0.5 -0.511 -1.2 -1.769 -1.76530340333092 -3.46334250008566 -2.4903 -0.6762 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N03 compound treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 -0.054 -0.0503034033309196 -0.0986900689854196 0.0649 0.2522 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N04 compound treatment -0.933 -0.944 -2.13 -0.538 -0.549 -1.29 -2.363 -2.35930340333092 -4.62870899808773 -4.6462 -0.8841 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N05 compound treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 0.118 0.12169659666908 0.238756122355246 -0.0418 -0.112 3614580 ACon1_000901 CC1=CCC2C(C)(CO)CCCC2(C)C1CC34OC4C(O)C(=CC3O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N06 compound treatment 0.158 0.147 0.33 0.067 0.0564 0.13 0.126 0.12969659666908 0.254451294045509 0.4146 0.9465 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N07 compound treatment 0.111 0.0998 0.23 0.1 0.0894 0.21 0.074 0.0776965966690804 0.152432678058797 0.3394 0.9875 3557311 ACon1_000903 CC(C)CCC(O)C1CC(CO)OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N08 compound treatment -0.933 -0.944 -2.13 0.222 0.211 0.5 0.1 0.10369659666908 0.203441986052153 -0.8241 -0.3754 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N09 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.12 -0.11630340333092 -0.228175235430094 -0.1607 -0.6957 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N10 mock treatment 0.2 0.189 0.43 -0.222 -0.233 -0.55 -0.604 -0.60030340333092 -1.17773312269104 -0.7501 -0.5489 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N11 compound treatment -1.615 -1.63 -3.67 -1.909 -1.92 -4.52 -2.44 -2.43630340333092 -4.77977502560651 -7.483 -0.994 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N12 compound treatment -0.087 -0.0982 -0.22 -0.222 -0.233 -0.55 -0.423 -0.41930340333092 -0.822629863198824 -0.9186 -0.9073 3558740 ACon1_000906 COc1ccc(cc1)c2oc3cc(OC)cc(O)c3c(=O)c2OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N13 mock treatment -0.15 -0.161 -0.36 -0.308 -0.319 -0.75 -0.273 -0.26930340333092 -0.528345394006383 -0.9475 -0.9606 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N14 mock treatment -1.846 -1.86 -4.19 -0.1 -0.111 -0.26 0.0 0.00369659666908038 0.0072523399238591 -2.5629 -0.611 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N15 compound treatment 0.333 0.322 0.73 -0.556 -0.567 -1.33 -0.08 -0.0763034033309196 -0.149699376978776 -0.4372 -0.2867 3559368 ACon1_000907 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(CO)C5CCC43C)C12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N16 compound treatment -0.414 -0.425 -0.96 0.091 0.0804 0.19 0.075 0.0786965966690804 0.15439457452008 -0.3549 -0.3589 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N17 compound treatment 0.25 0.239 0.54 0.111 0.1 0.24 -0.073 -0.0693034033309196 -0.135966101749795 0.3687 0.611 3553640 ACon1_000909 CC(C)Cc1cnc(CCC(=O)N)c(=O)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N18 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 -0.491 -0.48730340333092 -0.956038822566064 -0.3092 -0.2931 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N19 compound treatment -0.111 -0.122 -0.28 0.2 0.189 0.45 0.029 0.0326965966690804 0.0641473373010643 0.1353 0.2564 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N20 compound treatment 0.65 0.639 1.44 0.0 -0.0106 -0.02 -0.104 -0.10030340333092 -0.196784892049567 0.7034 0.4839 3558712 ACon1_000912 CC(C)C(=O)OC/C(=C/CCC(=C)C1CC=C(COC(=O)C(C)C)C(O)C1)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N21 compound treatment -0.091 -0.102 -0.23 -0.556 -0.567 -1.33 -0.529 -0.52530340333092 -1.03059088809482 -1.4975 -0.8806 3614600 ACon1_000913 CC(CCO)/C=C(\C)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N22 compound treatment 0.111 0.0998 0.23 0.111 0.1 0.24 0.081 0.0846965966690804 0.166165953287777 0.3622 0.9894 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N23 compound treatment -0.273 -0.284 -0.64 -0.7 -0.711 -1.67 -0.515 -0.51130340333092 -1.00312433763685 -1.9141 -0.9328 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 N24 compound treatment -0.13 -0.141 -0.32 0.111 0.1 0.24 -0.014 -0.0103034033309196 -0.0202142105341021 -0.059 -0.1487 3557301 ACon1_000916 CC(OC(=O)c1cccc(O)c1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O01 compound treatment 0.833 0.822 1.85 0.9 0.889 2.09 1.402 1.40569659666908 2.31441470463839 3.6137 0.9959 3557296 ACon1_000917 C[C@@H]1Cc2c(O)c(O)cc(O)c2C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O02 compound treatment -0.154 -0.165 -0.37 -0.667 -0.678 -1.59 -0.69 -0.68630340333092 -1.34645621836137 -1.9126 -0.9024 3497202 ACon1_000918 CC(=CCO)CCC1C(C)(O)CCC2C(C)(C)CCCC12C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O03 compound treatment 0.143 0.132 0.3 0.4 0.389 0.92 0.515 0.51869659666908 1.01762901748457 1.288 0.9193 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O04 compound treatment -1.2 -1.21 -2.73 -1.615 -1.63 -3.82 -2.17 -2.16630340333092 -4.25006298106012 -6.2378 -0.9846 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O05 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 0.002 0.00569659666908038 0.011176132846425 -0.1305 -0.6096 1045397 ACon1_000921 COc1ccc(cc1OC)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O06 compound treatment -0.067 -0.0782 -0.18 0.277 0.266 0.63 0.03 0.0336965966690804 0.0661092337623473 0.2983 0.4558 1046376 ACon1_000922 COc1c(O)c2c(=O)cc(oc2c(OC)c1OC)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O07 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.353 -0.34930340333092 -0.685297110909018 -0.4246 -0.6187 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O08 compound treatment -1.923 -1.93 -4.36 -1.923 -1.93 -4.55 -2.067 -2.06330340333092 -4.04798764554798 -7.4804 -0.9989 3554706 ACon1_000924 COC(=O)c1cc(O)cc(OC)c1C(=O)c2c(O)cc(C)cc2OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O09 compound treatment 0.533 0.522 1.18 -0.333 -0.344 -0.81 -0.205 -0.20130340333092 -0.394936434639143 -0.0156 -0.0105 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O10 compound treatment -0.071 -0.0822 -0.19 0.563 0.552 1.3 0.073 0.0766965966690804 0.150470781597514 0.7302 0.5527 3558809 ACon1_000926 CC(C)(O)[C@@H]1Cc2cc3cc(c(=O)oc3cc2O1)C(C)(C)C=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O11 mock treatment -0.154 -0.165 -0.37 0.0 -0.0106 -0.02 -0.244 -0.24030340333092 -0.471450396629178 -0.5015 -0.8341 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O12 mock treatment 0.143 0.132 0.3 0.0 -0.0106 -0.02 -0.274 -0.27030340333092 -0.530307290467666 -0.149 -0.2449 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O13 compound treatment 0.583 0.572 1.29 0.125 0.114 0.27 1.424 1.42769659666908 2.33026917812437 2.2449 0.8387 3553125 ACon1_000927 C[C@H]1CC(O)C23COC(=O)[C@@H]3CCC[C@@H]2[C@]41C[C@H](OC4=O)c5ccoc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O14 compound treatment 0.412 0.401 0.9 -1.0 -1.01 -2.38 -0.03 -0.0263034033309196 -0.0516045539146291 -0.8808 -0.3462 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O15 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.103 -0.0993034033309196 -0.194822995588284 -0.0056 -0.0194 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O16 compound treatment -0.167 -0.178 -0.4 -0.182 -0.193 -0.45 -0.292 -0.28830340333092 -0.565621426770759 -0.82 -0.9897 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O17 compound treatment 0.273 0.262 0.59 0.4 0.389 0.92 0.348 0.35169659666908 0.689992308450322 1.268 0.9831 3557287 ACon1_000931 CCCC1CCC(C(=C)C(=O)O)C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O18 compound treatment 0.0 -0.0112 -0.03 -0.143 -0.154 -0.36 -0.031 -0.0273034033309196 -0.053566450375912 -0.2541 -0.6939 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O19 compound treatment -0.25 -0.261 -0.59 0.0 -0.0106 -0.02 0.038 0.0416965966690804 0.0818044054526108 -0.307 -0.5161 1062453 ACon1_000933 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O20 compound treatment 0.0 -0.0112 -0.03 0.083 0.0724 0.17 0.092 0.0956965966690804 0.18774681436189 0.1922 0.7545 3557279 ACon1_000934 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3cc(OC)cc(OC)c3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O21 compound treatment -0.4 -0.411 -0.93 0.167 0.156 0.37 0.178 0.18169659666908 0.356469910032222 -0.1168 -0.1103 3558330 ACon1_000935 CC(C)(O)C1Cc2cc(CCc3cc(O)cc(O)c3)ccc2O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O22 compound treatment -0.231 -0.242 -0.55 -1.462 -1.47 -3.46 -0.257 -0.25330340333092 -0.496955050625856 -2.6021 -0.7347 3553357 ACon1_000936 CC(=O)OC/C/1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O23 compound treatment -0.231 -0.242 -0.55 -0.077 -0.0876 -0.21 0.06 0.0636965966690804 0.124966127600835 -0.362 -0.6066 3558425 ACon1_000937 COc1cc(/C=C/C(=O)OCc2ccccc2)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 O24 compound treatment -0.143 -0.154 -0.35 -0.143 -0.154 -0.36 -0.372 -0.36830340333092 -0.722573143673394 -0.8264 -0.9397 3555971 ACon1_000938 OCCC(CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P01 compound treatment -0.158 -0.169 -0.38 -0.333 -0.344 -0.81 -0.47 -0.46630340333092 -0.914838996879122 -1.215 -0.95 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P02 compound treatment 0.25 0.239 0.54 0.882 0.871 2.05 0.481 0.48469659666908 0.950924537800953 2.0434 0.8796 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P03 compound treatment 0.25 0.239 0.54 0.231 0.22 0.52 0.248 0.25169659666908 0.493802662322028 0.8953 0.9994 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P04 compound treatment -0.5 -0.511 -1.15 -0.154 -0.165 -0.39 -0.494 -0.49030340333092 -0.961924511949913 -1.4441 -0.9316 3554701 ACon1_000942 COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P05 compound treatment 0.067 0.0558 0.13 0.071 0.0604 0.14 -0.198 -0.19430340333092 -0.381203159410163 -0.0654 -0.1535 3614622 ACon1_000943 CC1=CCC2C(C)(CCCC2(C)C1CC34OC4C(O)C(=C)C(O)C3O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P06 compound treatment 0.071 0.0598 0.13 0.214 0.203 0.48 -0.071 -0.0673034033309196 -0.13204230882723 0.2779 0.5402 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P07 compound treatment -0.687 -0.698 -1.57 -1.462 -1.47 -3.46 -1.728 -1.72430340333092 -3.38290474517306 -4.8618 -0.9549 3553189 ACon1_000945 CC(=CCC/C(=C\CC\C(=C\CC\C(=C\CO)\CO)\C)/C(=O)O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P08 compound treatment 0.2 0.189 0.43 -0.2 -0.211 -0.5 0.012 0.0156965966690804 0.0307950974592544 -0.0225 -0.0344 3554753 ACon1_000946 COc1c(C)cc(C(=O)/C=C/c2ccccc2)c(O)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P09 compound treatment -0.667 -0.678 -1.53 -0.857 -0.868 -2.04 -0.56 -0.55630340333092 -1.09140967839459 -2.691 -0.9702 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P10 compound treatment -0.143 -0.154 -0.35 0.154 0.143 0.34 -0.19 -0.18630340333092 -0.365507987719899 -0.2169 -0.3574 3558180 ACon1_000948 COc1cc(CCCO)cc2[C@@H](CO)[C@@H](Oc21)c3ccc(OC)c(OC)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P11 mock treatment -0.562 -0.573 -1.29 -0.529 -0.54 -1.27 -0.195 -0.19130340333092 -0.375317470026314 -1.6955 -0.9166 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P12 mock treatment -0.2 -0.211 -0.48 -0.214 -0.225 -0.53 -0.107 -0.10330340333092 -0.202670581433415 -0.6969 -0.9424 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P13 compound treatment 0.316 0.305 0.69 0.0 -0.0106 -0.02 1.543 1.54669659666908 2.41168720460535 1.7747 0.7077 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P14 compound treatment -0.062 -0.0732 -0.16 0.13 0.119 0.28 -0.027 -0.0233034033309196 -0.0457188645307803 0.0406 0.1233 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P15 compound treatment 0.125 0.114 0.26 0.688 0.677 1.59 0.138 0.14169659666908 0.277994051580905 1.2287 0.7502 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P16 compound treatment 0.0 -0.0112 -0.03 0.429 0.418 0.98 -0.2 -0.19630340333092 -0.385126952332729 0.3314 0.3134 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P17 compound treatment 0.0 -0.0112 -0.03 0.143 0.132 0.31 -0.014 -0.0103034033309196 -0.0202142105341021 0.1536 0.4906 3558567 ACon1_000953 CC1=C(CCC2=CC(=O)OC2O)[C@@]3(C)CCC[C@@]4(C)[C@@H]3C(OC4=O)C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P18 compound treatment -0.214 -0.225 -0.51 -0.154 -0.165 -0.39 -0.173 -0.16930340333092 -0.332155747878089 -0.7083 -0.9843 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P19 compound treatment -0.765 -0.776 -1.75 -0.933 -0.944 -2.22 -0.996 -0.99230340333092 -1.94679653551395 -3.4157 -0.9953 3614634 ACon1_000955 CC(C)C1NC(=O)C(CC2(O)C3NC(Cc4ccccc4)C(=O)N3c5ccccc52)NC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P20 compound treatment 0.222 0.211 0.48 -0.067 -0.0776 -0.18 0.255 0.25869659666908 0.507535937551009 0.462 0.6427 3551644 ACon1_000956 CC1Oc2c3C=CC(C)(C)Oc3c4c(cc(=O)oc4c2C(=O)C1C)c5ccccc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P21 compound treatment 0.143 0.132 0.3 0.214 0.203 0.48 0.346 0.34969659666908 0.686068515527756 0.8439 0.9507 3554485 ACon1_000957 CN1C(=O)c2ccccc2NC(=O)[C@@]31O[C@@H]3c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P22 compound treatment 0.0 -0.0112 -0.03 -0.214 -0.225 -0.53 0.055 0.0586965966690804 0.115156645294421 -0.2531 -0.4675 3554963 ACon1_000958 COc1cc(O)c(C(=O)O)c(c1)c2c(C)cc(oc2=O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P23 compound treatment 0.158 0.147 0.33 -0.437 -0.448 -1.05 0.016 0.0196965966690804 0.0386426833043861 -0.3945 -0.3572 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2292 P24 compound treatment -0.6 -0.611 -1.38 -0.643 -0.654 -1.54 -0.821 -0.81730340333092 -1.60346465478943 -2.6088 -0.998 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A01 compound treatment -0.143 -0.154 -0.35 -0.25 -0.261 -0.61 -0.223 -0.21930340333092 -0.430250570942236 -0.803 -0.9725 3554483 ACon1_000961 CN1C(=O)C23CC4=CC=CC(OC(=O)C)C4N3C(=O)C1(CO)SS2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A02 compound treatment 0.0 -0.0112 -0.03 -0.273 -0.284 -0.67 -0.206 -0.20230340333092 -0.396898331100426 -0.6289 -0.8097 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A03 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.011 -0.00730340333091962 -0.0143285211502532 -0.0372 -0.9734 3614644 ACon1_000963 CC(C)CC1NC(=O)C23C1C(=CC(O)C3/C=C/CCC4OC4(C)C(O)CC2=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A04 compound treatment 0.091 0.0798 0.18 -0.071 -0.0816 -0.19 -0.214 -0.21030340333092 -0.41259350279069 -0.2451 -0.501 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A05 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 0.003 0.00669659666908038 0.0131380293077079 0.2329 0.8405 3553738 ACon1_000965 CC(O)(CC[C@H]1C(=C)CCC2[C@@](C)(CCC[C@]12C)C(=O)O)C=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A06 compound treatment -0.308 -0.319 -0.72 0.188 0.177 0.42 0.053 0.0566965966690804 0.111232852371855 -0.1102 -0.1313 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A07 compound treatment -0.25 -0.261 -0.59 -0.4 -0.411 -0.97 -0.365 -0.36130340333092 -0.708839868444414 -1.3068 -0.9789 3558828 ACon1_000967 C/C/1=C\CCC2=CC(OC2=O)C(C)(C)/C=C\C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A08 compound treatment 0.154 0.143 0.32 0.2 0.189 0.45 0.037 0.0406965966690804 0.0798425089913278 0.4892 0.8807 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A09 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.448 0.45169659666908 0.886181954578616 0.6011 0.6645 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A10 compound treatment 0.313 0.302 0.68 0.3 0.289 0.68 0.291 0.29469659666908 0.578164210157194 1.1197 0.9972 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A11 compound treatment -0.273 -0.284 -0.64 -0.2 -0.211 -0.5 -0.417 -0.41330340333092 -0.810858484431127 -1.124 -0.9808 3614654 ACon1_000971 CC(O)CC(=O)c1cc(O)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A12 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.02 -0.0163034033309196 -0.0319855893017997 -0.1832 -0.6958 3553484 ACon1_000972 CC(C)(OO)C1=C[C@]23CCC4[C@@](C)(CCC[C@]4(C)C3C[C@@H]1OO2)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A13 mock treatment -0.214 -0.225 -0.51 -0.077 -0.0876 -0.21 -0.177 -0.17330340333092 -0.340003333723221 -0.6083 -0.9435 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A14 mock treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 0.047 0.0506965966690804 0.0994614736041572 0.1521 0.7068 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A15 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.049 0.0526965966690804 0.103385266526723 0.2676 0.67 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A16 compound treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 -0.41 -0.40630340333092 -0.797125209202146 -0.6399 -0.7553 3558930 ACon1_000974 OC1CCC(O)C(O)(C1O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A17 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.13 -0.12630340333092 -0.247794200042923 -0.0536 -0.1743 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A18 compound treatment -0.154 -0.165 -0.37 0.455 0.444 1.05 -0.046 -0.0423034033309196 -0.0829948972951561 0.3407 0.3062 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A19 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.187 -0.18330340333092 -0.359622298336051 -0.3724 -0.8376 1113957 ACon1_000977 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A20 compound treatment 0.25 0.239 0.54 -0.222 -0.233 -0.55 -0.198 -0.19430340333092 -0.381203159410163 -0.2252 -0.2628 3558990 ACon1_000978 CCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A21 compound treatment 0.4 0.389 0.88 0.556 0.545 1.28 0.414 0.41769659666908 0.819477474894996 1.7199 0.9791 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A22 compound treatment 0.462 0.451 1.02 0.182 0.171 0.4 0.468 0.47169659666908 0.925419883804275 1.3538 0.9452 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A23 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.021 0.0246965966690804 0.0484521656108008 0.1071 0.6268 3554993 ACon1_000981 COc1cc(O)cc(c1)C2=C(C)CC(O)C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 A24 compound treatment -0.6 -0.611 -1.38 -0.4 -0.411 -0.97 -0.597 -0.59330340333092 -1.16399984746206 -2.0251 -0.9898 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B01 compound treatment 0.105 0.0938 0.21 0.077 0.0664 0.16 0.041 0.0446965966690804 0.0876900948364596 0.2629 0.9486 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B02 compound treatment 0.353 0.342 0.77 0.091 0.0804 0.19 -0.192 -0.18830340333092 -0.369431780642465 0.3408 0.3894 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B03 compound treatment 0.385 0.374 0.84 0.0 -0.0106 -0.02 -0.174 -0.17030340333092 -0.334117644339372 0.2792 0.3079 3559896 ACon1_000985 COc1ccc(cc1OC)c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B04 compound treatment -0.857 -0.868 -1.96 -0.7 -0.711 -1.67 -1.632 -1.62830340333092 -3.1945626848899 -3.9393 -0.9603 2060503 ACon1_000986 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@@H](OC[C@H]34)c5ccc6OCOc6c5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B05 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.04 -0.0363034033309196 -0.0712235185274585 -0.178 -0.7903 3557603 ACon1_000987 CC1(CCCC2(C)C3CCC4CC3(CC4(O)CO)CCC12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B06 compound treatment 0.0 -0.0112 -0.03 -0.462 -0.473 -1.11 -0.443 -0.43930340333092 -0.861867792424483 -1.154 -0.8202 3559134 ACon1_000988 Oc1ccc(cc1O)C2CC(=O)c3ccc(O)c(O)c3O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B07 compound treatment 0.091 0.0798 0.18 0.091 0.0804 0.19 -0.1 -0.0963034033309196 -0.188937306204435 0.104 0.3228 3558984 ACon1_000989 C/C(=C\CCC1(C)C2CC3C(C2)C31C)/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B08 compound treatment -0.818 -0.829 -1.87 0.222 0.211 0.5 0.158 0.16169659666908 0.317231980806564 -0.6088 -0.3106 3559662 ACon1_000990 COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B09 compound treatment 0.6 0.589 1.33 -0.333 -0.344 -0.81 0.202 0.20569659666908 0.403555425103013 0.5326 0.3317 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B10 compound treatment -0.6 -0.611 -1.38 -0.7 -0.711 -1.67 -1.102 -1.09830340333092 -2.15475756040994 -3.0045 -0.9834 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B11 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.108 -0.10430340333092 -0.204632477894698 -0.1471 -0.7081 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B12 compound treatment -0.471 -0.482 -1.09 -0.3 -0.311 -0.73 -0.189 -0.18530340333092 -0.363546091258616 -1.2592 -0.9265 2102488 ACon1_000994 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B13 mock treatment -0.312 -0.323 -0.73 -0.357 -0.368 -0.86 -0.089 -0.0853034033309196 -0.167356445130322 -1.0164 -0.8893 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B14 mock treatment 0.2 0.189 0.43 0.4 0.389 0.92 0.185 0.18869659666908 0.370203185261203 0.9884 0.9187 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B15 compound treatment 0.091 0.0798 0.18 -0.889 -0.9 -2.12 0.128 0.13169659666908 0.258375086968075 -0.9688 -0.4528 3559076 ACon1_000995 CC1C2C(CC3C4CC=C5C[C@@H](O)CC(O)[C@]5(C)C4CC[C@]23C)OC61CCC(C)CO6 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B16 compound treatment 0.143 0.132 0.3 0.2 0.189 0.45 0.151 0.15469659666908 0.303498705577583 0.604 0.9812 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B17 compound treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 -0.005 -0.00130340333091962 -0.0025571423825556 0.1204 0.5066 3559113 ACon1_000997 Cc1c(O)c(C)c2oc(cc(=O)c2c1O)c3ccccc3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B18 compound treatment 0.235 0.224 0.5 0.0 -0.0106 -0.02 0.245 0.24869659666908 0.487916972938179 0.5586 0.7954 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B19 compound treatment 0.1 0.0888 0.2 0.1 0.0894 0.21 0.008 0.0116965966690804 0.0229475116141226 0.2503 0.8592 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B20 compound treatment 0.273 0.262 0.59 0.111 0.1 0.24 0.069 0.0726965966690804 0.142623195752382 0.5595 0.8587 3559123 ACon1_001000 O[C@@]12CO[C@@H]([C@H]2CO[C@@H]1c3ccc4OCOc4c3)c5ccc6OCOc6c5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B21 compound treatment -0.273 -0.284 -0.64 -0.333 -0.344 -0.81 -0.698 -0.69430340333092 -1.36215139005163 -1.6229 -0.9499 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B22 compound treatment 0.455 0.444 1.0 -0.4 -0.411 -0.97 -0.225 -0.22130340333092 -0.434174363864802 -0.2307 -0.1584 3553151 ACon1_001002 C[C@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B23 compound treatment 0.3 0.289 0.65 0.6 0.589 1.39 0.425 0.42869659666908 0.841058335969108 1.662 0.9511 3552728 ACon1_001003 C[C@@H]1CCC2C(C)(C)CCC[C@@]2(C)[C@@]1(O)CCC(=CCO)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 B24 compound treatment -0.5 -0.511 -1.15 -0.222 -0.233 -0.55 -0.358 -0.35430340333092 -0.695106593215433 -1.3824 -0.9517 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C01 compound treatment 0.25 0.239 0.54 -0.222 -0.233 -0.55 0.376 0.37969659666908 0.744925409366244 0.425 0.3973 3614681 ACon1_001005 CO[C@H]1C(=O)Nc2ccc(/C=C/C(=C)C)c(O)c2[C@]1(O)c3ccc(OC)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C02 compound treatment -0.25 -0.261 -0.59 -0.615 -0.626 -1.47 0.178 0.18169659666908 0.356469910032222 -0.9837 -0.6055 3558734 ACon1_001006 CC1(C)C2CC[C@]3(CC4CC[C@H]3[C@]2(C)CCC1=O)C[C@@]4(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C03 compound treatment -0.5 -0.511 -1.15 -0.444 -0.455 -1.07 -0.05 -0.0463034033309196 -0.0908424831402879 -1.3351 -0.8479 3553883 ACon1_001007 CC1(C)Oc2c(CCO)c3occ(c4ccc(O)c(O)c4)c(=O)c3c(O)c2C=C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C04 compound treatment -0.083 -0.0942 -0.21 -0.1 -0.111 -0.26 -0.116 -0.11230340333092 -0.220327649584962 -0.4 -0.9959 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C05 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.826 0.82969659666908 1.62777881694357 1.0293 0.6284 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C06 compound treatment -0.154 -0.165 -0.37 -0.333 -0.344 -0.81 -0.338 -0.33430340333092 -0.655868663989774 -1.0603 -0.9591 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C07 compound treatment 0.083 0.0718 0.16 0.1 0.0894 0.21 -0.359 -0.35530340333092 -0.697068489676716 -0.1875 -0.2514 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C08 compound treatment -0.462 -0.473 -1.07 -0.636 -0.647 -1.52 -1.555 -1.55130340333092 -3.04349665737111 -3.2511 -0.9118 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C09 compound treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 0.227 0.23069659666908 0.452602836635086 0.5577 0.7925 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C10 compound treatment 0.154 0.143 0.32 -0.214 -0.225 -0.53 -0.082 -0.0783034033309196 -0.153623169901342 -0.2079 -0.3261 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C11 mock treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.104 0.10769659666908 0.211289571897285 0.3647 0.7386 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C12 mock treatment 0.056 0.0448 0.1 -0.053 -0.0636 -0.15 0.026 0.0296965966690804 0.0582616479172155 0.0056 0.0296 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C13 compound treatment -1.077 -1.09 -2.45 -1.857 -1.87 -4.39 -1.348 -1.34430340333092 -2.63738408988554 -5.4754 -0.9638 3558742 ACon1_001015 CC1=CCC2[C@](C)(CCC[C@]2(C)[C@H]1CCc3ccoc3)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C14 compound treatment -1.133 -1.14 -2.58 -0.385 -0.396 -0.93 -0.817 -0.81330340333092 -1.5956170689443 -2.9475 -0.9291 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C15 mock treatment -0.167 -0.178 -0.4 -0.111 -0.122 -0.29 0.22 0.22369659666908 0.438869561406106 -0.1436 -0.2176 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C16 mock treatment 0.083 0.0718 0.16 0.1 0.0894 0.21 -0.343 -0.33930340333092 -0.665678146296189 -0.1694 -0.2364 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C17 compound treatment 0.167 0.156 0.35 0.182 0.171 0.4 0.513 0.51669659666908 1.01370522456201 1.0209 0.8907 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C18 compound treatment 0.333 0.322 0.73 -0.071 -0.0816 -0.19 -0.014 -0.0103034033309196 -0.0202142105341021 0.2963 0.3948 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C19 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.148 0.15169659666908 0.297613016193734 0.2509 0.7386 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C20 compound treatment -0.083 -0.0942 -0.21 0.167 0.156 0.37 0.335 0.33869659666908 0.664487654453644 0.4735 0.6004 3553736 ACon1_001020 CC(NC(=O)c1ccccc1N)C(=O)N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C21 compound treatment -0.444 -0.455 -1.03 -0.5 -0.511 -1.2 -0.335 -0.33130340333092 -0.649982974605926 -1.6611 -0.9724 3558991 ACon1_001021 CCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C22 compound treatment -0.2 -0.211 -0.48 0.25 0.239 0.56 -0.331 -0.32730340333092 -0.642135388760794 -0.3204 -0.3276 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C23 compound treatment 0.125 0.114 0.26 0.357 0.346 0.81 -0.059 -0.0553034033309196 -0.108499551291834 0.556 0.6456 1102980 ACon1_001023 COc1cc(cc(OC)c1OC)C2C3C(COC3=O)Cc4cc5OCOc5cc24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 C24 compound treatment -1.5 -1.51 -3.41 0.048 0.0374 0.09 -0.059 -0.0553034033309196 -0.108499551291834 -1.9784 -0.5803 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D01 compound treatment -0.167 -0.178 -0.4 -0.133 -0.144 -0.34 -0.3 -0.29630340333092 -0.581316598461023 -0.7625 -0.9737 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D02 compound treatment -1.187 -1.2 -2.7 -0.81 -0.821 -1.93 -1.602 -1.59830340333092 -3.13570579105141 -4.4842 -0.982 1035250 ACon1_001026 CC(=O)c1c(O)cc(O)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D03 compound treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 0.323 0.32669659666908 0.640944896918249 0.6014 0.7813 3558681 ACon1_001027 CC(C)C1CCC(C)(O)C2CCC(C21)C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D04 compound treatment -0.8 -0.811 -1.83 -0.533 -0.544 -1.28 -1.278 -1.27430340333092 -2.50005133759574 -3.2373 -0.9661 3559064 ACon1_001028 COc1cc2OC(C)(C)C=Cc2c3O[C@H](CC(=O)c13)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D05 compound treatment -0.143 -0.154 -0.35 -0.357 -0.368 -0.86 -0.279 -0.27530340333092 -0.540116772774081 -1.0117 -0.9393 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D06 compound treatment -0.429 -0.44 -0.99 -0.143 -0.154 -0.36 -0.68 -0.67630340333092 -1.32683725374854 -1.5475 -0.9126 3555816 ACon1_001030 OC(=O)C(CCCCCCCCC=C)C1(CCC(=O)O1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D07 compound treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 -0.233 -0.22930340333092 -0.449869535555066 -0.0284 -0.0458 3557965 ACon1_001031 COc1cc2oc(c(OC)c(=O)c2c(O)c1OC)c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D08 compound treatment -0.158 -0.169 -0.38 -0.154 -0.165 -0.39 -0.261 -0.25730340333092 -0.504802636470988 -0.7351 -0.9911 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D09 compound treatment 0.143 0.132 0.3 0.154 0.143 0.34 -0.025 -0.0213034033309196 -0.0417950716082144 0.3422 0.7579 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D10 compound treatment 0.214 0.203 0.46 0.529 0.518 1.22 0.185 0.18869659666908 0.370203185261203 1.1818 0.8728 3554278 ACon1_001034 CCCCCC1OC2=C(C(O)C1(C)O)C(=O)N(OC)C2CSCC(O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D11 mock treatment 0.063 0.0518 0.12 -0.267 -0.278 -0.65 -0.037 -0.0333034033309196 -0.0653378291436097 -0.3473 -0.521 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D12 mock treatment -0.214 -0.225 -0.51 -0.143 -0.154 -0.36 -0.205 -0.20130340333092 -0.394936434639143 -0.7296 -0.9892 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D13 compound treatment -0.038 -0.0492 -0.11 -0.267 -0.278 -0.65 -0.019 -0.0153034033309196 -0.0300236928405167 -0.4583 -0.6913 3558978 ACon1_001035 C/C(=C\C(=O)O)/CCC1C(=C)CCC2C(C)(C)C(O)CCC12C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D14 compound treatment -0.786 -0.797 -1.8 -0.765 -0.776 -1.82 -0.481 -0.47730340333092 -0.936419857953235 -2.6315 -0.9651 3558688 ACon1_001036 CC(C)(C=C)c1cc2cc3ccoc3cc2oc1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D15 mock treatment -0.071 -0.0822 -0.19 -0.067 -0.0776 -0.18 0.099 0.10269659666908 0.20148008959087 -0.096 -0.2918 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D16 mock treatment -0.143 -0.154 -0.35 -0.071 -0.0816 -0.19 -0.338 -0.33430340333092 -0.655868663989774 -0.6901 -0.9002 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D17 compound treatment 0.071 0.0598 0.13 -0.214 -0.225 -0.53 -0.317 -0.31330340333092 -0.614668838302833 -0.5821 -0.7084 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D18 compound treatment -0.231 -0.242 -0.55 -0.154 -0.165 -0.39 -0.275 -0.27130340333092 -0.532269186928949 -0.846 -0.9894 3558901 ACon1_001038 O[C@@H](CCc1ccccc1)CC(=O)CCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D19 compound treatment 0.0 -0.0112 -0.03 -0.154 -0.165 -0.39 -0.24 -0.23630340333092 -0.463602810784046 -0.5057 -0.8366 3554848 ACon1_001039 COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D20 compound treatment 0.071 0.0598 0.13 0.077 0.0664 0.16 0.27 0.27369659666908 0.536964384470253 0.4781 0.8311 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D21 compound treatment -0.286 -0.297 -0.67 -0.154 -0.165 -0.39 -0.042 -0.0383034033309196 -0.0751473114500244 -0.6537 -0.8409 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D22 compound treatment -1.571 -1.58 -3.57 -0.35 -0.361 -0.85 -1.989 -1.98530340333092 -3.89495972156791 -4.7975 -0.8969 3559586 ACon1_001042 CC(=O)OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC\C(=C\CC1)\CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D23 compound treatment 0.286 0.275 0.62 -0.067 -0.0776 -0.18 -0.031 -0.0273034033309196 -0.053566450375912 0.2214 0.3416 3554758 ACon1_001043 COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)C(O)CC(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 D24 compound treatment 0.067 0.0558 0.13 -0.133 -0.144 -0.34 0.01 0.0136965966690804 0.0268713045366885 -0.1068 -0.2956 3557336 ACon1_001044 CC(O)CC1=CC(OC1=O)C(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E01 mock treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 -0.155 -0.15130340333092 -0.296841611574997 -0.2927 -0.8344 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E02 mock treatment 0.083 0.0718 0.16 0.091 0.0804 0.19 0.179 0.18269659666908 0.358431806493505 0.4096 0.9386 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E03 compound treatment 0.167 0.156 0.35 -0.1 -0.111 -0.26 0.121 0.12469659666908 0.244641811739095 0.1938 0.387 3553538 ACon1_001045 CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E04 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.128 -0.12430340333092 -0.243870407120357 -0.1697 -0.6887 3555006 ACon1_001046 COc1cc(OC)c2C(=O)OC(C)Cc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E05 compound treatment -0.083 -0.0942 -0.21 -0.2 -0.211 -0.5 -0.189 -0.18530340333092 -0.363546091258616 -0.6185 -0.9513 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E06 compound treatment -0.143 -0.154 -0.35 0.0 -0.0106 -0.02 0.08 0.0836965966690804 0.164204056826494 -0.1202 -0.3121 3614704 ACon1_001048 Cc1c(O)cc2C(=O)C(O)(CCCO)OCc2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E07 compound treatment -0.167 -0.178 -0.4 -0.2 -0.211 -0.5 -0.077 -0.0733034033309196 -0.143813687594927 -0.6009 -0.9192 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E08 compound treatment 0.0 -0.0112 -0.03 -0.6 -0.611 -1.44 -1.087 -1.08330340333092 -2.1253291134907 -2.0709 -0.8073 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E09 mock treatment -0.182 -0.193 -0.44 0.111 0.1 0.24 0.042 0.0456965966690804 0.0896519912977426 -0.0632 -0.1256 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E10 mock treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.092 0.0956965966690804 0.18774681436189 0.2153 0.7606 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E11 compound treatment 0.167 0.156 0.35 0.1 0.0894 0.21 0.226 0.22969659666908 0.450640940173803 0.5844 0.9599 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E12 compound treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 -0.225 -0.22130340333092 -0.434174363864802 -0.4303 -0.8267 3558478 ACon1_001052 CC(C)(O)c1cc(O)c2c(CCC3C(C)(CCCC32C)C(=O)O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E13 compound treatment -0.071 -0.0822 -0.19 0.143 0.132 0.31 0.34 0.34369659666908 0.674297136760059 0.4622 0.6038 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E14 compound treatment -0.071 -0.0822 -0.19 -0.182 -0.193 -0.45 -0.638 -0.63430340333092 -1.24443760237466 -1.087 -0.8129 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E15 compound treatment -0.182 -0.193 -0.44 -0.1 -0.111 -0.26 -0.317 -0.31330340333092 -0.614668838302833 -0.7565 -0.9492 3558832 ACon1_001055 C/C/1=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C1)\CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E16 compound treatment -0.273 -0.284 -0.64 -0.222 -0.233 -0.55 -0.766 -0.76230340333092 -1.49556034941887 -1.5492 -0.9025 3555940 ACon1_001056 OC1CCC(=O)C(O)C1(O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E17 mock treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 0.018 0.0216965966690804 0.042566476226952 -0.1402 -0.5293 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E18 mock treatment 0.188 0.177 0.4 0.0 -0.0106 -0.02 0.096 0.0996965966690804 0.195594400207021 0.3287 0.7391 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E19 compound treatment -0.083 -0.0942 -0.21 -0.2 -0.211 -0.5 -0.41 -0.40630340333092 -0.797125209202146 -0.8688 -0.9029 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E20 compound treatment 0.083 0.0718 0.16 -0.1 -0.111 -0.26 -0.316 -0.31230340333092 -0.61270694184155 -0.4105 -0.5992 3558986 ACon1_001058 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E21 compound treatment -0.667 -0.678 -1.53 -1.1 -1.11 -2.61 -1.417 -1.41330340333092 -2.77275494571407 -3.9918 -0.9724 3559000 ACon1_001059 CCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E22 compound treatment 0.75 0.739 1.67 0.3 0.289 0.68 0.422 0.42569659666908 0.835172646585259 1.8368 0.926 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E23 compound treatment 0.091 0.0798 0.18 0.188 0.177 0.42 0.116 0.11969659666908 0.23483232943268 0.4804 0.9391 3558682 ACon1_001061 CC(C)c1ccc2c(c1)C(O)CC3C(C)(CO)CCCC32C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 E24 compound treatment -1.545 -1.56 -3.51 -1.0 -1.01 -2.38 -1.639 -1.63530340333092 -3.20829596011888 -5.25 -0.9878 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F01 mock treatment 0.063 0.0518 0.12 -0.308 -0.319 -0.75 -0.223 -0.21930340333092 -0.430250570942236 -0.6137 -0.7037 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F02 mock treatment 0.154 0.143 0.32 0.2 0.189 0.45 0.114 0.11769659666908 0.230908536510114 0.5765 0.9668 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F03 compound treatment -0.182 -0.193 -0.44 -0.4 -0.411 -0.97 -0.458 -0.45430340333092 -0.891296239343727 -1.3236 -0.956 3558778 ACon1_001063 Oc1ccc(/C=C/c2cc(O)cc(O)c2)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F04 compound treatment -0.077 -0.0882 -0.2 0.1 0.0894 0.21 0.002 0.00569659666908038 0.011176132846425 0.0132 0.0454 3559033 ACon1_001064 COc1cc(ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F05 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.048 -0.0443034033309196 -0.086918690217722 -0.0791 -0.8427 425 ACon1_001065 Oc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F06 compound treatment 0.294 0.283 0.64 0.235 0.224 0.53 0.289 0.29269659666908 0.574240417234628 1.0044 0.997 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F07 compound treatment -0.222 -0.233 -0.53 -0.1 -0.111 -0.26 -0.125 -0.12130340333092 -0.237984717736508 -0.591 -0.9339 3558995 ACon1_001067 CCCCCCCC(=O)CCc1ccc(O)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F08 compound treatment 0.091 0.0798 0.18 -0.556 -0.567 -1.33 -0.393 -0.38930340333092 -0.763772969360336 -1.1066 -0.7155 3557648 ACon1_001068 OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc(O)c(O)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F09 mock treatment 0.0 -0.0112 -0.03 -0.333 -0.344 -0.81 -0.014 -0.0103034033309196 -0.0202142105341021 -0.4929 -0.6093 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F10 mock treatment 0.091 0.0798 0.18 0.067 0.0564 0.13 0.328 0.33169659666908 0.650754379224663 0.5562 0.8084 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F11 compound treatment -0.091 -0.102 -0.23 0.3 0.289 0.68 -0.095 -0.0913034033309196 -0.17912782389802 0.1567 0.2116 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F12 compound treatment -0.2 -0.211 -0.48 -0.111 -0.122 -0.29 -0.344 -0.34030340333092 -0.667640042757472 -0.8254 -0.9505 3557470 ACon1_001070 CCc1cc(O)c(C)c(O)c1C=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F13 compound treatment 0.176 0.165 0.37 0.077 0.0664 0.16 0.158 0.16169659666908 0.317231980806564 0.4879 0.9512 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F14 compound treatment -0.214 -0.225 -0.51 -0.182 -0.193 -0.45 0.036 0.0396965966690804 0.0778806125300449 -0.5096 -0.7442 3555967 ACon1_001072 OCC1OC(OC(CCc2ccccc2)CC(=O)O)C(O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F15 compound treatment 0.273 0.262 0.59 0.4 0.389 0.92 0.208 0.21169659666908 0.41532680387071 1.1094 0.9513 3557355 ACon1_001073 CCCC[C@@H](O)c1cc(OC)cc(=O)o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F16 compound treatment 0.231 0.22 0.5 0.1 0.0894 0.21 0.217 0.22069659666908 0.432983872022257 0.6575 0.9518 3558989 ACon1_001074 CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F17 mock treatment -0.1 -0.111 -0.25 -0.111 -0.122 -0.29 0.022 0.0256965966690804 0.0504140620720838 -0.2807 -0.7318 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F18 mock treatment 0.158 0.147 0.33 0.077 0.0664 0.16 0.16 0.16369659666908 0.321155773729129 0.4667 0.9585 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F19 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.014 -0.0103034033309196 -0.0202142105341021 0.0952 0.4475 3559597 ACon1_001075 COc1cc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F20 compound treatment -0.333 -0.344 -0.78 -0.444 -0.455 -1.07 -0.352 -0.34830340333092 -0.683335214447735 -1.4598 -0.9815 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F21 compound treatment 0.364 0.353 0.8 0.333 0.322 0.76 0.273 0.27669659666908 0.542850073854102 1.2105 0.9875 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F22 compound treatment -0.286 -0.297 -0.67 0.5 0.489 1.15 0.15 0.15369659666908 0.3015368091163 0.4521 0.331 3555308 ACon1_001078 COc1cccc2C(=O)c3c(ccc4CC(C)(O)CC(=O)c43)C(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F23 compound treatment -0.727 -0.738 -1.66 -0.3 -0.311 -0.73 -0.819 -0.81530340333092 -1.59954086186687 -2.306 -0.9525 3559897 ACon1_001079 CC(=CCc1c(O)cc(O)c2c(=O)cc(oc12)c3ccc(O)cc3)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 F24 compound treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 0.286 0.28969659666908 0.56835472785078 0.3994 0.6794 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G01 compound treatment -0.667 -0.678 -1.53 -0.929 -0.94 -2.21 -0.091 -0.0873034033309196 -0.171280238052888 -2.2576 -0.8383 3558179 ACon1_001081 COc1cc(CCCO)cc2C(COC3OC(CO)C(O)C(O)C3O)C(Oc21)c4ccc(OC)c(OC)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G02 compound treatment -0.714 -0.725 -1.63 -0.5 -0.511 -1.2 -0.889 -0.88530340333092 -1.73687361415667 -2.64 -0.9886 3554828 ACon1_001082 COc1cc(c(O)c(O)c1c2ccccc2)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G03 mock treatment 0.167 0.156 0.35 0.154 0.143 0.34 0.751 0.75469659666908 1.48063658234735 1.2524 0.8035 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G04 mock treatment 0.25 0.239 0.54 0.1 0.0894 0.21 0.054 0.0576965966690804 0.113194748833138 0.4976 0.8449 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G05 compound treatment -0.083 -0.0942 -0.21 -0.182 -0.193 -0.45 -0.23 -0.22630340333092 -0.443983846171217 -0.6405 -0.9575 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G06 compound treatment -0.083 -0.0942 -0.21 -0.111 -0.122 -0.29 0.119 0.12269659666908 0.240718018816529 -0.1487 -0.3459 3614713 ACon1_001084 CC1CC(O)c2c(C1)ccc3C(O)c4c(O)cccc4C(=O)c32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G07 compound treatment -0.333 -0.344 -0.78 -0.417 -0.428 -1.01 -0.487 -0.48330340333092 -0.948191236720932 -1.5761 -0.9943 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G08 compound treatment -0.083 -0.0942 -0.21 -0.667 -0.678 -1.59 0.102 0.10569659666908 0.207365778974719 -0.9231 -0.5693 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G09 compound treatment 0.0 -0.0112 -0.03 0.167 0.156 0.37 -0.034 -0.0303034033309196 -0.0594521397597608 0.1636 0.4379 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G10 compound treatment -0.2 -0.211 -0.48 -0.158 -0.169 -0.4 -0.474 -0.47030340333092 -0.922686582724254 -1.0365 -0.9326 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G11 compound treatment -1.0 -1.01 -2.28 -0.538 -0.549 -1.29 -1.021 -1.01730340333092 -1.99584394704602 -3.2133 -0.9758 1105254 ACon1_001089 CC12CCC3C4(C)C=CC(=O)C(C)(C)C4CC(O)C3(C)C2=CCC1c5ccoc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G12 compound treatment 0.125 0.114 0.26 0.143 0.132 0.31 0.061 0.0646965966690804 0.126928024062118 0.4013 0.9485 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G13 compound treatment -0.917 -0.928 -2.09 0.286 0.275 0.65 -1.366 -1.36230340333092 -2.67269822618864 -2.3769 -0.6879 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G14 compound treatment 0.471 0.46 1.04 0.2 0.189 0.45 0.463 0.46669659666908 0.91561040149786 1.3843 0.9527 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G15 compound treatment 0.167 0.156 0.35 0.083 0.0724 0.17 -0.545 -0.54130340333092 -1.06198123147534 -0.312 -0.2757 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G16 compound treatment 0.083 0.0718 0.16 0.3 0.289 0.68 -0.024 -0.0203034033309196 -0.0398331751469314 0.4636 0.6613 3559145 ACon1_001094 CC(C)(O)CC(O)CC(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G17 compound treatment -0.083 -0.0942 -0.21 -0.091 -0.102 -0.24 -0.173 -0.16930340333092 -0.332155747878089 -0.4523 -0.9812 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G18 compound treatment -0.154 -0.165 -0.37 0.077 0.0664 0.16 -0.101 -0.0973034033309196 -0.190899202665718 -0.235 -0.5261 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G19 mock treatment -0.231 -0.242 -0.55 -0.071 -0.0816 -0.19 -0.06 -0.0563034033309196 -0.110461447753117 -0.4897 -0.8314 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G20 mock treatment -0.154 -0.165 -0.37 0.077 0.0664 0.16 0.124 0.12769659666908 0.250527501122944 0.0199 0.0419 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G21 compound treatment -0.231 -0.242 -0.55 0.0 -0.0106 -0.02 0.026 0.0296965966690804 0.0582616479172155 -0.2959 -0.5384 3554700 ACon1_001097 COC(=O)c1cc(CO)cc(O)c1C(=O)c2c(O)cccc2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G22 compound treatment 0.111 0.0998 0.23 0.176 0.165 0.39 -0.128 -0.12430340333092 -0.243870407120357 0.2138 0.418 3558581 ACon1_001098 C[C@@]1(CCC[C@]2(C)C3CCC4CC3(CCC12)C=C4CO)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G23 compound treatment -0.286 -0.297 -0.67 0.0 -0.0106 -0.02 -0.501 -0.49730340333092 -0.975657787178893 -0.9644 -0.8147 3555287 ACon1_001099 COc1ccc2c(C=O)c(oc2c1)c3ccc(OC)c(O)c3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 G24 compound treatment -1.687 -1.7 -3.83 -1.929 -1.94 -4.56 -1.971 -1.96730340333092 -3.85964558526481 -7.0727 -0.9966 1787154 ACon1_001100 CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccccc3)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H01 compound treatment -0.792 -0.803 -1.81 -0.667 -0.678 -1.59 0.02 0.0236965966690804 0.0464902691495179 -1.9387 -0.8036 3558364 ACon1_001101 CCCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H02 compound treatment -0.8 -0.811 -1.83 -1.294 -1.3 -3.07 0.866 0.86969659666908 1.70625467539488 -1.8424 -0.4654 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H03 mock treatment -0.455 -0.466 -1.05 -0.059 -0.0696 -0.16 0.116 0.11969659666908 0.23483232943268 -0.5656 -0.5193 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H04 mock treatment -0.294 -0.305 -0.69 0.071 0.0604 0.14 -0.223 -0.21930340333092 -0.430250570942236 -0.5635 -0.6841 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H05 compound treatment -0.333 -0.344 -0.78 -0.625 -0.636 -1.5 -0.742 -0.73830340333092 -1.44847483434808 -2.1474 -0.9666 3558811 ACon1_001103 COc1cc(/C=C/C=O)cc(OC)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H06 compound treatment 0.286 0.275 0.62 0.0 -0.0106 -0.02 -0.281 -0.27730340333092 -0.544040565696647 0.0292 0.0354 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H07 compound treatment 0.429 0.418 0.94 -0.231 -0.242 -0.57 -0.309 -0.30530340333092 -0.598973666612569 -0.1302 -0.1039 3557308 ACon1_001105 CCCCCCCCC(C(O)CC(=O)O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H08 compound treatment -0.133 -0.144 -0.32 0.0 -0.0106 -0.02 0.398 0.40169659666908 0.788087131514469 0.253 0.2967 1001923 ACon1_001106 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H09 compound treatment 0.176 0.165 0.37 0.313 0.302 0.71 0.321 0.32469659666908 0.637021103995683 0.993 0.9691 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H10 compound treatment 0.167 0.156 0.35 0.611 0.6 1.41 -0.004 -3.0340333091962E-4 -5.95245921272659E-4 1.0179 0.6994 3553984 ACon1_001108 Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H11 compound treatment -0.533 -0.544 -1.23 -0.533 -0.544 -1.28 -0.846 -0.84230340333092 -1.65251206632151 -2.4005 -0.9908 3559002 ACon1_001109 Oc1ccc(CCCc2ccc3OCOc3c2)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H12 compound treatment -1.667 -1.68 -3.78 -1.467 -1.48 -3.48 -1.771 -1.76730340333092 -3.46726629300823 -6.1926 -0.9992 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H13 compound treatment 0.588 0.577 1.3 -0.308 -0.319 -0.75 1.424 1.42769659666908 2.33026917812437 1.6633 0.6001 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H14 compound treatment -0.267 -0.278 -0.63 -0.471 -0.482 -1.13 0.429 0.43269659666908 0.84890592181424 -0.526 -0.3397 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H15 compound treatment 0.087 0.0758 0.17 0.471 0.46 1.08 0.274 0.27769659666908 0.544811970315385 1.0386 0.8482 3553997 ACon1_001113 Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H16 compound treatment 0.056 0.0448 0.1 0.111 0.1 0.24 0.145 0.14869659666908 0.291727326809885 0.3632 0.9342 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H17 compound treatment 0.0 -0.0112 -0.03 -0.053 -0.0636 -0.15 -0.073 -0.0693034033309196 -0.135966101749795 -0.1794 -0.8807 3559112 ACon1_001115 C[C@@H]([C@H]1CC[C@](C)(O1)C=C)C(=O)/C=C/C(C)(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H18 compound treatment -0.333 -0.344 -0.78 -0.429 -0.44 -1.03 -0.758 -0.75430340333092 -1.47986517772861 -1.8993 -0.9666 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H19 mock treatment 0.0 -0.0112 -0.03 -0.429 -0.44 -1.03 -0.146 -0.14230340333092 -0.27918454342345 -0.7728 -0.7213 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H20 mock treatment -0.071 -0.0822 -0.19 0.231 0.22 0.52 -0.949 -0.94530340333092 -1.85458740183365 -0.8783 -0.454 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H21 compound treatment -0.929 -0.94 -2.12 -0.933 -0.944 -2.22 -0.401 -0.39730340333092 -0.7794681410506 -2.9551 -0.9333 1111461 ACon1_001117 CC(=CCOc1c2occc2cc3ccc(=O)oc13)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H22 compound treatment -2.286 -2.3 -5.18 -2.333 -2.34 -5.51 -3.591 -3.58730340333092 -7.03791785254318 -10.2359 -0.9907 3558469 ACon1_001118 OC(=O)c1c(O)cccc1CCCCCCC/C=C\C/C=C\CC=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H23 compound treatment -0.056 -0.0672 -0.15 -0.294 -0.305 -0.72 0.157 0.16069659666908 0.315270084345281 -0.3191 -0.4002 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 H24 compound treatment -0.714 -0.725 -1.63 -0.375 -0.386 -0.91 -0.087 -0.0833034033309196 -0.163432652207757 -1.5618 -0.8323 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I01 compound treatment -1.0 -1.01 -2.28 -1.091 -1.1 -2.59 -1.847 -1.84330340333092 -3.61637042406573 -4.9 -0.9802 3554132 ACon1_001121 CCC(C)C(=O)c1c(O)cc2OC(C)(C)C(CC=C(C)C)Cc2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I02 compound treatment -0.643 -0.654 -1.47 -0.615 -0.626 -1.47 -1.179 -1.17530340333092 -2.30582358792873 -3.0323 -0.9758 3553195 ACon1_001122 CC(=CCc1c(oc2c(CC=C(C)C)c(O)cc(O)c2c1=O)c3ccc(O)cc3O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I03 compound treatment -0.286 -0.297 -0.67 0.176 0.165 0.39 -0.147 -0.14330340333092 -0.281146439884733 -0.3244 -0.3936 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I04 compound treatment 0.071 0.0598 0.13 -0.067 -0.0776 -0.18 -0.197 -0.19330340333092 -0.37924126294888 -0.2465 -0.5577 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I05 mock treatment 0.083 0.0718 0.16 0.387 0.376 0.89 0.273 0.27669659666908 0.542850073854102 0.9181 0.8734 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I06 mock treatment 0.25 0.239 0.54 0.222 0.211 0.5 0.109 0.11269659666908 0.221099054203699 0.7256 0.9478 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I07 compound treatment 0.357 0.346 0.78 0.083 0.0724 0.17 0.146 0.14969659666908 0.293689223271168 0.718 0.8444 3474459 ACon1_001125 OCC1OC(Oc2cc(O)c3c(=O)cc(oc3c2)c4ccc(O)cc4)C(OC5OCC(O)(CO)C5O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I08 compound treatment 0.235 0.224 0.5 0.182 0.171 0.4 -0.135 -0.13130340333092 -0.257603682349338 0.3754 0.5398 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I09 compound treatment -0.833 -0.844 -1.9 -0.75 -0.761 -1.79 -1.15 -1.14630340333092 -2.24892859055152 -3.43 -0.9952 3558998 ACon1_001127 CCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I10 compound treatment 0.077 0.0658 0.15 0.125 0.114 0.27 -0.265 -0.26130340333092 -0.51265022231612 -0.0549 -0.0919 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I11 compound treatment -0.267 -0.278 -0.63 -0.25 -0.261 -0.61 -0.212 -0.20830340333092 -0.408669709868124 -0.9519 -0.9839 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I12 compound treatment -0.214 -0.225 -0.51 -0.417 -0.428 -1.01 -0.097 -0.0933034033309196 -0.183051616820586 -0.9795 -0.8581 3558629 ACon1_001130 OC[C@H]1O[C@@H](Oc2cc3occc3cc2CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I13 compound treatment 0.375 0.364 0.82 0.385 0.374 0.88 -0.006 -0.00230340333091962 -0.00451903884383854 0.9794 0.8138 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I14 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.051 -0.0473034033309196 -0.0928043796015708 -0.0825 -0.8305 3558926 ACon1_001132 Oc1ccc(/C=C/c2ccc(O)cc2O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I15 compound treatment -0.154 -0.165 -0.37 -0.5 -0.511 -1.2 0.192 0.19569659666908 0.383936460490183 -0.6868 -0.5223 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I16 compound treatment -0.154 -0.165 -0.37 0.1 0.0894 0.21 -0.291 -0.28730340333092 -0.563659530309476 -0.4189 -0.5921 3558948 ACon1_001134 COc1cc(/C=C\C(=O)O)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I17 compound treatment 0.167 0.156 0.35 0.05 0.0394 0.09 -0.065 -0.0613034033309196 -0.120270930059532 0.1869 0.4884 3557339 ACon1_001135 C[C@H]1OC(=O)c2c(O)ccc(O)c2[C@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I18 compound treatment -0.857 -0.868 -1.96 -1.2 -1.21 -2.85 -0.442 -0.43830340333092 -0.8599058959632 -3.2705 -0.9185 3557346 ACon1_001136 CC(C)CCCC/C=C\CCCCCCCC(=O)OCC(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I19 compound treatment 0.0 -0.0112 -0.03 0.154 0.143 0.34 -0.137 -0.13330340333092 -0.261527475271904 0.0293 0.0684 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I20 compound treatment 0.438 0.427 0.96 0.182 0.171 0.4 0.002 0.00569659666908038 0.011176132846425 0.7947 0.7618 3558986 ACon1_001138 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I21 mock treatment 0.278 0.267 0.6 0.182 0.171 0.4 0.113 0.11669659666908 0.228946640048831 0.7122 0.9378 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I22 mock treatment 0.059 0.0478 0.11 0.083 0.0724 0.17 0.156 0.15969659666908 0.313308187883998 0.3415 0.9166 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I23 compound treatment -1.687 -1.7 -3.83 -1.231 -1.24 -2.92 -2.508 -2.50430340333092 -4.91318398497375 -6.7329 -0.9787 3554969 ACon1_001139 COc1cc(O)c(CC=C(C)C)cc1C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 I24 compound treatment -0.067 -0.0782 -0.18 0.077 0.0664 0.16 -0.057 -0.0533034033309196 -0.104575758369268 -0.0719 -0.279 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J01 compound treatment 0.4 0.389 0.88 0.308 0.297 0.7 0.087 0.0906965966690804 0.177937332055475 1.0127 0.8919 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J02 compound treatment 0.154 0.143 0.32 -0.182 -0.193 -0.45 -0.23 -0.22630340333092 -0.443983846171217 -0.332 -0.4668 3558547 ACon1_001142 COc1ccc(cc1OC)[C@@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J03 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.171 0.17469659666908 0.342736634803242 0.2874 0.7409 3554707 ACon1_001143 COC(=O)c1cc(O)cc(OC)c1Oc2c(Cl)c(C)c(Cl)c(O)c2C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J04 compound treatment -0.273 -0.284 -0.64 -0.222 -0.233 -0.55 -0.329 -0.32530340333092 -0.638211595838228 -1.0542 -0.9975 3559048 ACon1_001144 CC(C)(O)C(O)Cc1cc2ccc(=O)oc2cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J05 mock treatment 0.083 0.0718 0.16 0.2 0.189 0.45 -0.01 -0.00630340333091962 -0.0123666246889703 0.3436 0.7245 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J06 mock treatment -0.077 -0.0882 -0.2 0.091 0.0804 0.19 0.057 0.0606965966690804 0.119080438216987 0.0632 0.2114 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J07 compound treatment -0.615 -0.626 -1.41 -0.7 -0.711 -1.67 -1.551 -1.54730340333092 -3.03564907152598 -3.5326 -0.9441 3559004 ACon1_001145 Oc1cc(O)c(C(=O)CCCCCCCCc2ccccc2)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J08 compound treatment 0.462 0.451 1.02 0.1 0.0894 0.21 0.154 0.15769659666908 0.309384394961432 0.8868 0.8189 3558537 ACon1_001146 C/C(=C\CC1C(=C)CCC2C(C)(CCCC12C)C(=O)O)/C=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J09 compound treatment 0.583 0.572 1.29 0.222 0.211 0.5 -0.109 -0.10530340333092 -0.206594374355981 0.912 0.6529 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J10 compound treatment 0.333 0.322 0.73 0.1 0.0894 0.21 0.074 0.0776965966690804 0.152432678058797 0.6283 0.8154 3557887 ACon1_001148 COc1cc(ccc1O)C2OCC3C(OCC23)c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J11 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.077 0.0806965966690804 0.158318367442645 0.3341 0.7056 3557666 ACon1_001149 CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J12 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.095 -0.0913034033309196 -0.17912782389802 -0.2403 -0.8619 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J13 compound treatment 0.4 0.389 0.88 0.429 0.418 0.98 0.182 0.18569659666908 0.364317495877354 1.2846 0.9395 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J14 compound treatment 0.375 0.364 0.82 0.083 0.0724 0.17 0.004 0.00769659666908038 0.0150999257689909 0.5805 0.693 3557343 ACon1_001152 CCC/C=C\CC(N)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J15 compound treatment 0.182 0.171 0.39 0.1 0.0894 0.21 0.101 0.10469659666908 0.205403882513436 0.4623 0.9544 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J16 compound treatment -0.667 -0.678 -1.53 -0.455 -0.466 -1.1 -1.09 -1.08630340333092 -2.13121480287455 -2.7454 -0.9659 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J17 compound treatment -0.273 -0.284 -0.64 -0.1 -0.111 -0.26 -0.173 -0.16930340333092 -0.332155747878089 -0.7118 -0.928 3559133 ACon1_001155 OC1C(O)c2ccc(O)c(O)c2OC1c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J18 compound treatment -0.154 -0.165 -0.37 -0.1 -0.111 -0.26 -0.067 -0.0633034033309196 -0.124194722982098 -0.4368 -0.9278 3558873 ACon1_001156 O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J19 compound treatment 0.167 0.156 0.35 0.2 0.189 0.45 0.277 0.28069659666908 0.550697659699233 0.778 0.9839 3554748 ACon1_001157 COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J20 compound treatment -0.333 -0.344 -0.78 -0.4 -0.411 -0.97 -0.3 -0.29630340333092 -0.581316598461023 -1.3412 -0.9801 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J21 mock treatment 0.077 0.0658 0.15 -0.111 -0.122 -0.29 -0.077 -0.0733034033309196 -0.143813687594927 -0.1625 -0.4605 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J22 mock treatment 0.111 0.0998 0.23 0.2 0.189 0.45 -0.024 -0.0203034033309196 -0.0398331751469314 0.3642 0.7272 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J23 compound treatment -0.769 -0.78 -1.76 0.091 0.0804 0.19 0.132 0.13569659666908 0.266222672813207 -0.7524 -0.4206 3555129 ACon1_001159 COc1ccc(cc1)C2(O)C(O)C(=O)Nc3ccccc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 J24 compound treatment 0.273 0.262 0.59 0.111 0.1 0.24 -0.653 -0.64930340333092 -1.2738660492939 -0.2583 -0.1815 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K01 compound treatment -0.312 -0.323 -0.73 0.308 0.297 0.7 0.151 0.15469659666908 0.303498705577583 0.1586 0.1504 3554770 ACon1_001161 COc1c(O)cc2C(Oc3cc4C(O)C(C)OC(=O)c4c(O)c3OC)C(C)OC(=O)c2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K02 compound treatment -0.091 -0.102 -0.23 0.8 0.789 1.86 -0.562 -0.55830340333092 -1.09533347131715 0.3068 0.1415 3558741 ACon1_001162 C[C@@]1(CCC[C@]2(C)[C@@H](CCc3ccoc3)C(=C)CCC12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K03 compound treatment 0.182 0.171 0.39 0.4 0.389 0.92 0.09 0.0936965966690804 0.183823021439324 0.8573 0.8484 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K04 compound treatment 0.048 0.0368 0.08 0.1 0.0894 0.21 0.056 0.0596965966690804 0.117118541755704 0.237 0.9306 3553892 ACon1_001164 CC1[C@@H]2CC[C@@]3(C)[C@H](O)C[C@H](O)C(=C)C3[C@H]2OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K05 compound treatment -0.4 -0.411 -0.93 -0.4 -0.411 -0.97 -0.686 -0.68230340333092 -1.33860863251624 -1.8656 -0.9855 3558807 ACon1_001165 C[C@H]1[C@@H]2CC/C(=C/C[C@H](O)/C(=C/[C@H]2OC1=O)/C)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K06 compound treatment -0.143 -0.154 -0.35 -0.048 -0.0586 -0.14 -0.136 -0.13230340333092 -0.259565578810621 -0.4301 -0.9449 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K07 mock treatment 0.0 -0.0112 -0.03 0.211 0.2 0.47 -0.046 -0.0423034033309196 -0.0829948972951561 0.2098 0.4375 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K08 mock treatment 0.455 0.444 1.0 0.0 -0.0106 -0.02 0.142 0.14569659666908 0.285841637426036 0.7282 0.6997 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K09 compound treatment -0.417 -0.428 -0.97 -0.778 -0.789 -1.86 -1.058 -1.05430340333092 -2.06843411611349 -2.8225 -0.9596 3558702 ACon1_001167 CC(=CCC/C(=C/CC/C(=C/CC\C(=C\COC(=O)C)\COC(=O)C)/C)/C(=O)O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K10 compound treatment 0.167 0.156 0.35 0.133 0.122 0.29 -0.147 -0.14330340333092 -0.281146439884733 0.2067 0.387 3558881 ACon1_001168 COc1cc(ccc1O)[C@H]2Oc3c(cc(CCCO)cc3O)[C@@H]2CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K11 compound treatment -0.167 -0.178 -0.4 0.182 0.171 0.4 0.113 0.11669659666908 0.228946640048831 0.1331 0.217 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K12 compound treatment 0.083 0.0718 0.16 0.2 0.189 0.45 -0.024 -0.0203034033309196 -0.0398331751469314 0.3277 0.6889 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K13 compound treatment 0.647 0.636 1.43 0.0 -0.0106 -0.02 -0.036 -0.0323034033309196 -0.0633759326823267 0.7765 0.5412 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K14 compound treatment 0.167 0.156 0.35 -0.182 -0.193 -0.45 0.091 0.0946965966690804 0.185784917900607 0.0485 0.0805 3558928 ACon1_001172 CC(C)C1C(OC(=O)/C=C/c2ccccc2)C3OC1CC(C)(O)C(O)CCC3(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K15 mock treatment 0.0 -0.0112 -0.03 -0.4 -0.411 -0.97 -0.052 -0.0483034033309196 -0.0947662760628537 -0.6269 -0.6457 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K16 mock treatment -0.448 -0.459 -1.03 0.0 -0.0106 -0.02 0.115 0.11869659666908 0.232870432971397 -0.4775 -0.45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K17 compound treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 -0.019 -0.0153034033309196 -0.0300236928405167 -0.3005 -0.8617 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K18 compound treatment -0.032 -0.0432 -0.1 -0.094 -0.105 -0.25 -0.488 -0.48430340333092 -0.950153133182215 -0.7468 -0.7572 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K19 compound treatment -0.3 -0.311 -0.7 0.0 -0.0106 -0.02 -0.18 -0.17630340333092 -0.34588902310707 -0.619 -0.7911 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K20 compound treatment 0.455 0.444 1.0 0.222 0.211 0.5 0.077 0.0806965966690804 0.158318367442645 0.9561 0.8474 3558988 ACon1_001176 CCCCCC(O)CC(O)CCc1ccc(O)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K21 compound treatment -0.083 -0.0942 -0.21 0.444 0.433 1.02 0.311 0.31469659666908 0.617402139382853 0.8226 0.6794 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K22 compound treatment 0.0 -0.0112 -0.03 -0.941 -0.952 -2.24 0.039 0.0426965966690804 0.0837663019138937 -1.2586 -0.5618 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K23 mock treatment 0.188 0.177 0.4 0.0 -0.0106 -0.02 -0.284 -0.28030340333092 -0.549926255080496 -0.1018 -0.1497 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 K24 mock treatment -0.083 -0.0942 -0.21 -0.111 -0.122 -0.29 -0.276 -0.27230340333092 -0.534231083390232 -0.5961 -0.9284 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L01 compound treatment 0.333 0.322 0.73 0.143 0.132 0.31 0.248 0.25169659666908 0.493802662322028 0.8838 0.9491 3554154 ACon1_001179 CCC(C)c1cnc(Cc2ccccc2)c(=O)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L02 compound treatment 0.214 0.203 0.46 -0.571 -0.582 -1.37 -0.035 -0.0313034033309196 -0.0614140362210438 -0.5614 -0.3888 3557616 ACon1_001180 COc1cc(cc(OC)c1O)C2C(COC3OCC(O)C(O)C3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L03 compound treatment -0.429 -0.44 -0.99 0.063 0.0524 0.12 -0.332 -0.32830340333092 -0.644097285222077 -0.8735 -0.7345 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L04 compound treatment -0.083 -0.0942 -0.21 -0.25 -0.261 -0.61 0.062 0.0656965966690804 0.128889920523401 -0.4021 -0.6079 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L05 compound treatment -0.583 -0.594 -1.34 -0.5 -0.511 -1.2 -1.119 -1.11530340333092 -2.18810980025175 -2.73 -0.9637 3557828 ACon1_001183 Oc1ccc(CCCCC(=O)CCc2ccc(O)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L06 compound treatment -2.375 -2.39 -5.38 -1.176 -1.19 -2.79 -2.182 -2.17830340333092 -4.27360573859551 -7.1843 -0.9689 2095398 ACon1_001184 CC(=CCCC1(C)Oc2ccc3c4cc(C)c(O)cc4[nH]c3c2C=C1)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L07 mock treatment 0.4 0.389 0.88 0.077 0.0664 0.16 0.211 0.21469659666908 0.421212493254559 0.8394 0.8523 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L08 mock treatment 0.077 0.0658 0.15 -0.429 -0.44 -1.03 -0.153 -0.14930340333092 -0.292917818652431 -0.6805 -0.6272 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L09 compound treatment 0.071 0.0598 0.13 0.5 0.489 1.15 0.306 0.30969659666908 0.607592657076439 1.0934 0.8354 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L10 compound treatment 0.211 0.2 0.45 0.5 0.489 1.15 0.293 0.29669659666908 0.58208800307976 1.2608 0.9227 3558649 ACon1_001186 CC1=CCC2C(C)(C)CCC[C@]2(C)[C@]31CC[C@](C)(CC(=O)O)O3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L11 compound treatment 0.136 0.125 0.28 -0.267 -0.278 -0.65 0.009 0.0126965966690804 0.0249094080754055 -0.2002 -0.2814 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L12 compound treatment -0.267 -0.278 -0.63 -0.067 -0.0776 -0.18 -1.464 -1.46030340333092 -2.86496407939436 -2.1215 -0.722 3558613 ACon1_001188 OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L13 compound treatment -0.308 -0.319 -0.72 -0.857 -0.868 -2.04 -0.364 -0.36030340333092 -0.706877971983131 -2.0018 -0.8793 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L14 compound treatment -0.643 -0.654 -1.47 -0.421 -0.432 -1.02 -0.568 -0.56430340333092 -1.10710485008485 -2.0767 -0.9866 3558993 ACon1_001190 CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L15 mock treatment -0.333 -0.344 -0.78 0.0 -0.0106 -0.02 -0.157 -0.15330340333092 -0.300765404497562 -0.6359 -0.7639 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L16 mock treatment -0.062 -0.0732 -0.16 -0.067 -0.0776 -0.18 -0.038 -0.0343034033309196 -0.0672997256048926 -0.2395 -0.9389 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L17 compound treatment -0.889 -0.9 -2.03 -1.333 -1.34 -3.16 -2.22 -2.21630340333092 -4.34815780412427 -5.5067 -0.9584 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L18 compound treatment -1.875 -1.89 -4.25 0.167 0.156 0.37 -0.305 -0.30130340333092 -0.591126080767437 -2.5834 -0.5997 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L19 compound treatment -0.071 -0.0822 -0.19 -0.588 -0.599 -1.41 -0.639 -0.63530340333092 -1.24639949883594 -1.6395 -0.8677 3559639 ACon1_001193 CC(=O)/C=C(\O)/C=C/c1ccc(O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L20 compound treatment -1.071 -1.08 -2.44 -0.6 -0.611 -1.44 -1.549 -1.54530340333092 -3.03172527860341 -3.988 -0.9615 3554658 ACon1_001194 COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)c(O)c3)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L21 compound treatment 0.0 -0.0112 -0.03 0.467 0.456 1.07 -0.621 -0.61730340333092 -1.21108536253285 -0.0938 -0.058 3557983 ACon1_001195 CC1CCC2C1C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L22 compound treatment 0.0 -0.0112 -0.03 0.133 0.122 0.29 0.084 0.0876965966690804 0.172051642671626 0.2511 0.7463 3554257 ACon1_001196 CCCCC[C@@H]1OC2=C([C@H](O)[C@]1(C)O)C(=O)N(OC)C2=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L23 mock treatment 0.15 0.139 0.31 -0.267 -0.278 -0.65 0.019 0.0226965966690804 0.0445283726882349 -0.1706 -0.2352 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 L24 mock treatment -0.333 -0.344 -0.78 -0.214 -0.225 -0.53 -0.103 -0.0993034033309196 -0.194822995588284 -0.8654 -0.9028 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M01 compound treatment -0.071 -0.0822 -0.19 -0.077 -0.0876 -0.21 -0.138 -0.13430340333092 -0.263489371733187 -0.378 -0.9887 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M02 compound treatment 0.308 0.297 0.67 0.385 0.374 0.88 0.24 0.24369659666908 0.478107490631765 1.1709 0.9717 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M03 compound treatment -0.308 -0.319 -0.72 -1.308 -1.32 -3.1 -0.194 -0.19030340333092 -0.373355573565031 -2.4218 -0.7554 3557303 ACon1_001199 COc1cc(O)cc2CC(C)OC(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M04 compound treatment 0.25 0.239 0.54 -0.1 -0.111 -0.26 0.162 0.16569659666908 0.325079566651695 0.3483 0.5118 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M05 compound treatment -0.083 -0.0942 -0.21 -0.083 -0.0936 -0.22 -0.295 -0.29130340333092 -0.571507116154608 -0.5796 -0.8942 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M06 compound treatment 0.133 0.122 0.27 0.167 0.156 0.37 -0.11 -0.10630340333092 -0.208556270817264 0.2506 0.4969 3558829 ACon1_001202 CC1CCCC2=CC(OC2=O)C(C)(C)CCC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M07 compound treatment 0.071 0.0598 0.13 0.083 0.0724 0.17 0.249 0.25269659666908 0.495764558783311 0.4624 0.8543 3558899 ACon1_001203 CC(C)C(=O)OCC1(CO1)c2ccc(C)cc2OC(=O)C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M08 compound treatment -2.4 -2.41 -5.43 0.182 0.171 0.4 0.058 0.0616965966690804 0.12104233467827 -2.8351 -0.5201 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M09 mock treatment 0.167 0.156 0.35 0.091 0.0804 0.19 0.213 0.21669659666908 0.425136286177125 0.5575 0.9562 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M10 mock treatment 0.04 0.0288 0.06 0.286 0.275 0.65 0.378 0.38169659666908 0.74884920228881 0.8439 0.8504 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M11 compound treatment -0.286 -0.297 -0.67 -0.538 -0.549 -1.29 -1.234 -1.23030340333092 -2.41372789329929 -2.5254 -0.8962 3558753 ACon1_001205 CC(=CCc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)c4ccc(O)cc4O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M12 compound treatment -0.308 -0.319 -0.72 -0.083 -0.0936 -0.22 -0.254 -0.25030340333092 -0.491069361242007 -0.826 -0.9194 3558895 ACon1_001206 C[C@H]1O[C@@H](OC(C)(C)C2CCC(=CC2)C)[C@H](O)[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M13 mock treatment -0.067 -0.0782 -0.18 0.077 0.0664 0.16 0.079 0.0826965966690804 0.162242160365211 0.0821 0.2872 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M14 mock treatment -0.143 -0.154 -0.35 0.438 0.427 1.01 -0.215 -0.21130340333092 -0.414555399251973 0.1405 0.1231 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M15 compound treatment -0.385 -0.396 -0.89 -0.231 -0.242 -0.57 -0.602 -0.59830340333092 -1.17380932976847 -1.5214 -0.9625 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M16 compound treatment -0.455 -0.466 -1.05 -0.3 -0.311 -0.73 -0.488 -0.48430340333092 -0.950153133182215 -1.5771 -0.9894 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M17 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.418 -0.41430340333092 -0.812820380892409 -0.6166 -0.7296 3558897 ACon1_001209 CC(C)C(=O)OCC(O)(COC(=O)C(C)C)c1ccc(C)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M18 compound treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 -0.194 -0.19030340333092 -0.373355573565031 -0.1443 -0.3584 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M19 compound treatment -0.917 -0.928 -2.09 -0.9 -0.911 -2.14 -0.9 -0.89630340333092 -1.75845447523079 -3.4599 -0.9964 3553659 ACon1_001211 CC(C)CCCC/C=C\CCCCCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M20 compound treatment -0.143 -0.154 -0.35 -0.2 -0.211 -0.5 -0.506 -0.50230340333092 -0.985467269485308 -1.0556 -0.9128 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M21 compound treatment -0.375 -0.386 -0.87 0.091 0.0804 0.19 -0.207 -0.20330340333092 -0.398860227561709 -0.6236 -0.639 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M22 compound treatment -0.955 -0.966 -2.18 -1.478 -1.49 -3.5 -1.466 -1.46230340333092 -2.86888787231693 -4.9355 -0.9825 3559009 ACon1_001214 CCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M23 compound treatment -0.05 -0.0612 -0.14 -0.167 -0.178 -0.42 -0.599 -0.59530340333092 -1.16792364038462 -0.9951 -0.7973 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 M24 compound treatment 0.286 0.275 0.62 0.0 -0.0106 -0.02 -0.039 -0.0353034033309196 -0.0692616220661755 0.3033 0.4862 3558423 ACon1_001216 C[C@]1(CCC[C@@]2(C)C3CCC4CC3(CC4=C)CCC12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N01 compound treatment -0.5 -0.511 -1.15 -0.857 -0.868 -2.04 -1.615 -1.61130340333092 -3.16121044504809 -3.6687 -0.9323 1000005 ACon1_001217 CCCCCC(O)/C=C/C=C\CCCCCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N02 compound treatment 0.154 0.143 0.32 -0.333 -0.344 -0.81 -1.283 -1.27930340333092 -2.50986081990215 -1.7299 -0.6512 2119184 ACon1_001218 CC(=CCC/C(=C/Cc1cc2ccc(=O)oc2cc1O)/C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N03 compound treatment 0.25 0.239 0.54 -0.1 -0.111 -0.26 -0.004 -3.0340333091962E-4 -5.95245921272659E-4 0.1603 0.2681 3553469 ACon1_001219 CC(C)(O)C1=CC23CC[C@H]4[C@@](C)(CCC[C@]4(C)C3C[C@@H]1OO2)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N04 compound treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 0.144 0.14769659666908 0.289765430348602 0.262 0.755 3614731 ACon1_001220 CC1=C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N05 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.241 0.24469659666908 0.480069387093047 0.5199 0.7931 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N06 compound treatment -0.308 -0.319 -0.72 -0.333 -0.344 -0.81 -0.137 -0.13330340333092 -0.261527475271904 -1.033 -0.9279 3559649 ACon1_001222 Oc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N07 compound treatment -0.182 -0.193 -0.44 -0.1 -0.111 -0.26 -0.251 -0.24730340333092 -0.485183671858159 -0.6817 -0.9712 3553701 ACon1_001223 CC(CCC=C(C)C)C1CC(O)C(C)(O)C=C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N08 compound treatment 0.333 0.322 0.73 -0.1 -0.111 -0.26 0.046 0.0496965966690804 0.0974995771428743 0.3249 0.4183 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N09 mock treatment 0.154 0.143 0.32 -0.111 -0.122 -0.29 -0.053 -0.0493034033309196 -0.0967281725241367 -0.0351 -0.0795 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N10 mock treatment 0.3 0.289 0.65 -0.5 -0.511 -1.2 -0.086 -0.0823034033309196 -0.161470755746474 -0.4108 -0.2986 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N11 compound treatment 0.385 0.374 0.84 0.455 0.444 1.05 0.292 0.29569659666908 0.580126106618477 1.425 0.9742 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N12 compound treatment -0.273 -0.284 -0.64 -0.1 -0.111 -0.26 0.078 0.0816965966690804 0.160280263903928 -0.4275 -0.6023 1077975 ACon1_001226 COc1cc(CCC(=O)O)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N13 mock treatment 0.0 -0.0112 -0.03 0.067 0.0564 0.13 0.195 0.19869659666908 0.389822149874032 0.2872 0.696 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N14 mock treatment 0.167 0.156 0.35 -0.571 -0.582 -1.37 -0.149 -0.14530340333092 -0.285070232807299 -0.7517 -0.5217 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N15 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 -0.316 -0.31230340333092 -0.61270694184155 -0.1822 -0.2631 2060475 ACon1_001227 COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N16 compound treatment -0.091 -0.102 -0.23 -0.2 -0.211 -0.5 -0.292 -0.28830340333092 -0.565621426770759 -0.7455 -0.9481 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N17 compound treatment -0.1 -0.111 -0.25 0.1 0.0894 0.21 -0.097 -0.0933034033309196 -0.183051616820586 -0.1289 -0.3439 3559125 ACon1_001229 COc1ccc(cc1OC)C2OCC3[C@@H](OCC23)c4ccc(OC)c(OC)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N18 compound treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 0.181 0.18469659666908 0.362355599416071 0.0879 0.2156 3559207 ACon1_001230 CC1(C)C(O)CCC2(C)C3CCC4CC3(CCC12)C=C4CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N19 compound treatment -0.273 -0.284 -0.64 -0.1 -0.111 -0.26 -0.311 -0.30730340333092 -0.602897459535135 -0.8681 -0.9463 3559663 ACon1_001231 CC(=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N20 compound treatment -0.769 -0.78 -1.76 -1.0 -1.01 -2.38 -0.729 -0.72530340333092 -1.4229701803514 -3.2094 -0.978 3559567 ACon1_001232 COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CCc3ccoc3)C(=CC[C@@H]12)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N21 compound treatment -0.154 -0.165 -0.37 -0.111 -0.122 -0.29 -0.149 -0.14530340333092 -0.285070232807299 -0.5447 -0.9916 3558313 ACon1_001233 COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N22 compound treatment -0.167 -0.178 -0.4 0.1 0.0894 0.21 -0.133 -0.12930340333092 -0.253679889426772 -0.2569 -0.4945 3554671 ACon1_001234 COC(=O)C1=C2C(Oc3cc(CO)cc(O)c3C2=O)C(O)C=C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N23 compound treatment 0.583 0.572 1.29 0.1 0.0894 0.21 0.397 0.40069659666908 0.786125235053186 1.3195 0.8656 3558632 ACon1_001235 C/C=C(\C)/C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 N24 compound treatment 0.25 0.239 0.54 0.182 0.171 0.4 -0.068 -0.0643034033309196 -0.126156619443381 0.4708 0.6879 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O01 compound treatment -0.133 -0.144 -0.32 -0.286 -0.297 -0.7 -1.227 -1.22330340333092 -2.39999461807031 -1.9761 -0.784 3559908 ACon1_001237 CC1(CO)Oc2cc(O)c3c(=O)c(coc3c2C=C1)c4ccc(O)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O02 compound treatment -0.846 -0.857 -1.93 0.636 0.625 1.47 0.257 0.26069659666908 0.511459730473575 0.0292 0.0118 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O03 compound treatment 0.25 0.239 0.54 0.2 0.189 0.45 0.125 0.12869659666908 0.252489397584227 0.7138 0.9607 3553208 ACon1_001239 CC(=O)c1cc(C)c(O)c(COC2OC(CO)C(O)C(O)C2O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O04 compound treatment -0.451 -0.462 -1.04 0.3 0.289 0.68 0.328 0.33169659666908 0.650754379224663 0.1673 0.1192 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O05 compound treatment -0.182 -0.193 -0.44 -0.3 -0.311 -0.73 -0.832 -0.82830340333092 -1.62504551586355 -1.6114 -0.8786 3558838 ACon1_001241 COc1cc(CCC(O)CC(=O)CCc2ccccc2)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O06 compound treatment -0.087 -0.0982 -0.22 -0.069 -0.0796 -0.19 -0.595 -0.59130340333092 -1.16007605453949 -0.9056 -0.7574 3558830 ACon1_001242 CC(=O)OC1/C=C(/CCC=C(C)C(=O)C=CC1(C)C)\C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O07 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 0.187 0.19069659666908 0.374126978183769 0.4413 0.9483 3554193 ACon1_001243 CCC[C@H]1C[C@H]2OC(=O)c3c(O)c(OC)c(OC)cc3[C@H]2O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O08 compound treatment -0.364 -0.375 -0.85 0.0 -0.0106 -0.02 0.0 0.00369659666908038 0.0072523399238591 -0.4984 -0.5891 3558870 ACon1_001244 CC(=O)CCCCCCCc1cc(=O)c2ccccc2[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O09 compound treatment 0.091 0.0798 0.18 -0.1 -0.111 -0.26 -0.076 -0.0723034033309196 -0.141851791133644 -0.1282 -0.3698 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O10 compound treatment 0.435 0.424 0.96 0.0 -0.0106 -0.02 0.592 0.59569659666908 1.16869504500336 1.2119 0.8028 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O11 mock treatment 0.167 0.156 0.35 -0.7 -0.711 -1.67 0.029 0.0326965966690804 0.0641473373010643 -0.7253 -0.4243 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O12 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.258 0.26169659666908 0.513421626934857 0.2675 0.5198 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O13 compound treatment -0.059 -0.0702 -0.16 -1.071 -1.08 -2.54 -0.343 -0.33930340333092 -0.665678146296189 -1.9447 -0.7381 3558794 ACon1_001247 CCCCCCCCCCCC(O)CC(=O)OCC(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O14 compound treatment 0.231 0.22 0.5 0.091 0.0804 0.19 -0.057 -0.0533034033309196 -0.104575758369268 0.3349 0.6195 3555946 ACon1_001248 OC1CCC(O)(C(=O)O)C1(O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O15 compound treatment -0.167 -0.178 -0.4 0.222 0.211 0.5 -0.352 -0.34830340333092 -0.683335214447735 -0.3392 -0.3625 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O16 compound treatment -0.167 -0.178 -0.4 -0.364 -0.375 -0.88 -0.827 -0.82330340333092 -1.61523603355713 -1.6732 -0.8884 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O17 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.063 -0.0593034033309196 -0.116347137136966 -0.0961 -0.7901 3558900 ACon1_001251 CCC(C)C(=O)OCC1(CO1)c2ccc(C)cc2OC(=O)C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O18 compound treatment -0.109 -0.12 -0.27 -0.08 -0.0906 -0.21 -0.197 -0.19330340333092 -0.37924126294888 -0.4984 -0.9725 3557674 ACon1_001252 OC1COC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O19 compound treatment -0.1 -0.111 -0.25 0.1 0.0894 0.21 0.019 0.0226965966690804 0.0445283726882349 0.0025 0.0075 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O20 compound treatment 0.273 0.262 0.59 0.273 0.262 0.62 0.62 0.62369659666908 1.22362814591928 1.4036 0.9406 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O21 compound treatment -0.917 -0.928 -2.09 -0.643 -0.654 -1.54 -1.405 -1.40130340333092 -2.74921218817867 -3.6829 -0.9739 3555821 ACon1_001255 OC(=O)C(CCCCCCOC(=O)C(=O)OCCCCCCC(C(=O)O)C(=C)C(=O)O)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O22 compound treatment -1.143 -1.15 -2.6 -1.0 -1.01 -2.38 -1.198 -1.19430340333092 -2.3430996206931 -4.2274 -0.9989 3559011 ACon1_001256 CCCCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O23 compound treatment 0.083 0.0718 0.16 -0.385 -0.396 -0.93 -0.36 -0.35630340333092 -0.699030386137999 -0.8474 -0.7211 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 O24 compound treatment 0.071 0.0598 0.13 -0.333 -0.344 -0.81 0.132 0.13569659666908 0.266222672813207 -0.2351 -0.2729 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P01 compound treatment -1.538 -1.55 -3.49 -2.733 -2.74 -6.45 -1.4 -1.39630340333092 -2.73940270587226 -7.324 -0.935 1104287 ACon1_001259 CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P02 compound treatment 0.133 0.122 0.27 0.353 0.342 0.81 0.461 0.46469659666908 0.911686608575294 1.15 0.9221 3559023 ACon1_001260 CC(=C)C(=O)OC1CC(CO)CCC/C(=C/C2OC(=O)C(=C)C21)/CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P03 compound treatment -0.267 -0.278 -0.63 -0.143 -0.154 -0.36 -0.795 -0.79130340333092 -1.55245534679608 -1.4669 -0.8564 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P04 compound treatment 0.0 -0.0112 -0.03 -0.167 -0.178 -0.42 0.093 0.0966965966690804 0.189708710823172 -0.1462 -0.3182 3554885 ACon1_001262 COc1cc(ccc1O)C2Oc3c(C2CO)c(ccc3O)[C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P05 compound treatment 0.35 0.339 0.76 0.063 0.0524 0.12 -0.012 -0.00830340333091962 -0.0162904176115362 0.5027 0.6497 1034727 ACon1_001263 COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P06 compound treatment -0.118 -0.129 -0.29 0.133 0.122 0.29 -0.535 -0.53130340333092 -1.04236226686251 -0.6036 -0.539 3559423 ACon1_001264 OCC(Cc1ccc2OCOc2c1)C(CO)Cc3ccc4OCOc4c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P07 compound treatment 0.053 0.0418 0.09 0.136 0.125 0.3 0.035 0.0386965966690804 0.075918716068762 0.2686 0.8423 1096015 ACon1_001265 CC12CC(O)CC(C)(C)C2=CC(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P08 compound treatment 0.143 0.132 0.3 0.067 0.0564 0.13 0.084 0.0876965966690804 0.172051642671626 0.3475 0.944 1115322 ACon1_001266 COc1ccn(C)c(=O)c1C#N 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P09 compound treatment -0.067 -0.0782 -0.18 -0.312 -0.323 -0.76 -0.399 -0.39530340333092 -0.775544348128034 -0.9876 -0.8984 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P10 compound treatment 0.0 -0.0112 -0.03 0.143 0.132 0.31 0.011 0.0146965966690804 0.0288332009979714 0.182 0.5797 288 ACon1_001268 C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P11 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.043 0.0466965966690804 0.0916138877590255 0.024 0.2441 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P12 mock treatment -0.25 -0.261 -0.59 -0.267 -0.278 -0.65 -0.131 -0.12730340333092 -0.249756096504206 -0.8611 -0.9421 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P13 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 0.164 0.16769659666908 0.329003359574261 0.2534 0.711 3558980 ACon1_001269 C/C(=C\C(=O)O)/CCC1C(=C)CCC2C(C)(CO)CCCC12C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P14 compound treatment -0.192 -0.203 -0.46 -1.444 -1.45 -3.42 -1.283 -1.27930340333092 -2.50986081990215 -3.6891 -0.8643 3558996 ACon1_001270 CCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P15 compound treatment -0.176 -0.187 -0.42 -0.187 -0.198 -0.46 0.192 0.19569659666908 0.383936460490183 -0.2903 -0.3945 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P16 compound treatment 0.267 0.256 0.58 -0.133 -0.144 -0.34 -0.032 -0.0283034033309196 -0.055528346837195 0.1059 0.1578 3559197 ACon1_001272 CO/C(=C\1/OC(=O)C=C1OC)/[C@@H]2O[C@H]2c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P17 compound treatment -0.067 -0.0782 -0.18 -0.437 -0.448 -1.05 -0.464 -0.46030340333092 -0.903067618111425 -1.231 -0.8804 3559114 ACon1_001273 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P18 compound treatment 0.0 -0.0112 -0.03 -0.125 -0.136 -0.32 -0.033 -0.0293034033309196 -0.0574902432984779 -0.2319 -0.7133 1025510 ACon1_001274 COc1ccc(cc1OC)C2OCC3(O)C(OCC23)c4ccc(OC)c(OC)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P19 compound treatment 0.353 0.342 0.77 0.118 0.107 0.25 -0.064 -0.0603034033309196 -0.118309033598249 0.5224 0.6375 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P20 compound treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 0.382 0.38569659666908 0.756696788133942 0.3156 0.4049 3552212 ACon1_001276 C[C@@H]([C@@H]1CC[C@@](C)(O1)C=C)C(=O)CC=C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P21 compound treatment -0.133 -0.144 -0.32 -0.941 -0.952 -2.24 -0.671 -0.66730340333092 -1.30918018559699 -2.2359 -0.8555 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P22 compound treatment 0.2 0.189 0.43 0.294 0.283 0.67 0.079 0.0826965966690804 0.162242160365211 0.7243 0.897 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P23 compound treatment 0.0 -0.0112 -0.03 0.063 0.0524 0.12 -0.225 -0.22130340333092 -0.434174363864802 -0.194 -0.4292 3557752 ACon1_001279 OCC1OC(Oc2cc(O)c3C(=O)C(O)C(Oc3c2)c4ccc(O)cc4)C(O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2293 P24 compound treatment -0.294 -0.305 -0.69 -0.2 -0.211 -0.5 -0.178 -0.17430340333092 -0.341965230184504 -0.8806 -0.9634 1102176 ACon1_001280 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A01 compound treatment 0.071 0.0598 0.13 0.385 0.374 0.88 -0.081 -0.0773034033309196 -0.151661273440059 0.4988 0.5519 3555976 ACon1_001281 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A02 compound treatment 0.0 -0.0112 -0.03 0.4 0.389 0.92 0.097 0.10069659666908 0.197556296668304 0.6284 0.6703 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A03 compound treatment 0.455 0.444 1.0 0.364 0.353 0.83 0.454 0.45769659666908 0.897953333346314 1.576 0.9971 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A04 compound treatment -0.364 -0.375 -0.85 -0.111 -0.122 -0.29 -0.585 -0.58130340333092 -1.14045708992666 -1.3118 -0.9058 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A05 compound treatment -0.167 -0.178 -0.4 -0.2 -0.211 -0.5 -0.234 -0.23030340333092 -0.451831432016349 -0.7787 -0.9964 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A06 compound treatment -0.25 -0.261 -0.59 -0.5 -0.511 -1.2 -0.614 -0.61030340333092 -1.19735208730387 -1.7247 -0.9607 3559109 ACon1_001286 COc1c(O)c(O)cc2ccc3cccc(O)c3c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A07 compound treatment -0.357 -0.368 -0.83 -0.364 -0.375 -0.88 -0.257 -0.25330340333092 -0.496955050625856 -1.2748 -0.9743 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A08 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 0.086 0.0896965966690804 0.175975435594192 0.2731 0.7426 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A09 compound treatment 0.125 0.114 0.26 0.0 -0.0106 -0.02 -0.156 -0.15230340333092 -0.298803508036279 -0.0388 -0.0982 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A10 compound treatment 0.065 0.0538 0.12 0.095 0.0844 0.2 0.191 0.19469659666908 0.381974564028901 0.4052 0.906 3559247 ACon1_001290 COc1c(C)c(O)c(C)c(O)c1C(=O)CCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A11 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.455 -0.45130340333092 -0.885410549959878 -0.5401 -0.6095 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A12 compound treatment 0.067 0.0558 0.13 -0.077 -0.0876 -0.21 0.163 0.16669659666908 0.327041463112978 0.1425 0.3506 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A13 mock treatment -0.143 -0.154 -0.35 -0.333 -0.344 -0.81 -0.288 -0.28430340333092 -0.557773840925627 -0.9893 -0.9497 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A14 mock treatment 0.077 0.0658 0.15 0.167 0.156 0.37 0.19 0.19369659666908 0.380012667567618 0.5175 0.942 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A15 compound treatment 0.0 -0.0112 -0.03 -0.091 -0.102 -0.24 -0.272 -0.26830340333092 -0.5263834975451 -0.4564 -0.7888 2097145 ACon1_001293 COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)C(CC(C)C)OC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A16 compound treatment -0.083 -0.0942 -0.21 -0.111 -0.122 -0.29 -0.411 -0.40730340333092 -0.799087105663429 -0.749 -0.8562 3559137 ACon1_001294 O=C(CCc1ccccc1)/C=C/CCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A17 compound treatment -0.083 -0.0942 -0.21 -0.2 -0.211 -0.5 -0.372 -0.36830340333092 -0.722573143673394 -0.8257 -0.916 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A18 compound treatment 0.167 0.156 0.35 -0.1 -0.111 -0.26 -0.499 -0.49530340333092 -0.971733994256328 -0.5084 -0.4772 3559173 ACon1_001296 COc1cc(OC)c(cc1OC)C(O)C(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A19 compound treatment -0.417 -0.428 -0.97 -0.7 -0.711 -1.67 -0.311 -0.30730340333092 -0.602897459535135 -1.8704 -0.9249 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A20 compound treatment 0.267 0.256 0.58 0.0 -0.0106 -0.02 0.118 0.12169659666908 0.238756122355246 0.4564 0.7307 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A21 compound treatment -0.375 -0.386 -0.87 -0.273 -0.284 -0.67 -0.834 -0.83030340333092 -1.62896930878611 -1.8282 -0.931 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A22 compound treatment 0.526 0.515 1.16 0.273 0.262 0.62 0.171 0.17469659666908 0.342736634803242 1.2243 0.9013 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A23 compound treatment -0.214 -0.225 -0.51 0.154 0.143 0.34 0.249 0.25269659666908 0.495764558783311 0.188 0.2393 2089505 ACon1_001301 Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 A24 compound treatment 0.786 0.775 1.75 0.538 0.527 1.24 0.489 0.49269659666908 0.966619709491216 2.2828 0.9713 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B01 compound treatment 0.154 0.143 0.32 0.077 0.0664 0.16 0.223 0.22669659666908 0.444755250789955 0.5329 0.9335 3553926 ACon1_001303 CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B02 compound treatment -0.308 -0.319 -0.72 0.571 0.56 1.32 0.176 0.17969659666908 0.352546117109656 0.5493 0.3561 3614774 ACon1_001304 CCCC(O)c1c(O)cccc1C(=O)CC(O)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B03 compound treatment 0.091 0.0798 0.18 0.091 0.0804 0.19 -0.154 -0.15030340333092 -0.294879715113714 0.0429 0.1088 3553162 ACon1_001305 C[C@H]1OC(=O)c2c(O)c(C(=O)O)c(O)c(C)c2[C@@H]1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B04 compound treatment -0.182 -0.193 -0.44 -0.4 -0.411 -0.97 -0.384 -0.38030340333092 -0.74611590120879 -1.2398 -0.9568 3614776 ACon1_001306 COc1ccc(/C=C/c2cc(OC)cc3OC(C)(C)CCc23)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B05 compound treatment 0.182 0.171 0.39 0.273 0.262 0.62 0.296 0.29969659666908 0.587973692463609 0.9182 0.9815 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B06 compound treatment -0.143 -0.154 -0.35 0.125 0.114 0.27 0.304 0.30769659666908 0.603668864153873 0.3033 0.4062 1032451 ACon1_001308 CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B07 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.22 0.22369659666908 0.438869561406106 0.3429 0.7219 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B08 compound treatment 0.154 0.143 0.32 0.182 0.171 0.4 -0.063 -0.0593034033309196 -0.116347137136966 0.3515 0.6645 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B09 compound treatment -0.286 -0.297 -0.67 0.333 0.322 0.76 0.355 0.35869659666908 0.703725583679302 0.4575 0.3712 3614791 ACon1_001311 CCC(C)CCC(O)C1=C(C)C(O)OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B10 compound treatment 0.615 0.604 1.36 0.182 0.171 0.4 0.153 0.15669659666908 0.307422498500149 1.1961 0.8235 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B11 compound treatment 0.538 0.527 1.19 -1.091 -1.1 -2.59 0.206 0.20969659666908 0.411403010948145 -0.5731 -0.199 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B12 compound treatment 0.182 0.171 0.39 0.364 0.353 0.83 -0.042 -0.0383034033309196 -0.0751473114500244 0.6589 0.7168 3614796 ACon1_001314 COc1c(C)c(OC/C=C(\C)/C(=O)OCC(O)C(O)C(O)C(O)CO)cc(CO)c1CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B13 mock treatment -0.385 -0.396 -0.89 0.154 0.143 0.34 0.019 0.0226965966690804 0.0445283726882349 -0.2951 -0.3088 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B14 mock treatment 0.083 0.0718 0.16 -0.846 -0.857 -2.02 0.026 0.0296965966690804 0.0582616479172155 -1.0363 -0.5124 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B15 compound treatment 0.364 0.353 0.8 0.8 0.789 1.86 -0.197 -0.19330340333092 -0.37924126294888 1.3124 0.6385 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B16 compound treatment -0.182 -0.193 -0.44 -0.2 -0.211 -0.5 -0.367 -0.36330340333092 -0.71276366136698 -0.9489 -0.9772 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B17 compound treatment -0.031 -0.0422 -0.1 0.182 0.171 0.4 0.139 0.14269659666908 0.279955948042188 0.3396 0.6791 3614807 ACon1_001317 COc1cc(c(OC)c2oc3cc(O)c(O)cc3c12)c4ccc(O)c(O)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B18 compound treatment 0.0 -0.0112 -0.03 0.087 0.0764 0.18 0.125 0.12869659666908 0.252489397584227 0.235 0.7558 3614809 ACon1_001318 COc1ccc2nccc(C(O)C3CC4CC[N+]3([O-])CC4C=C)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B19 compound treatment 0.182 0.171 0.39 0.1 0.0894 0.21 -0.401 -0.39730340333092 -0.7794681410506 -0.1063 -0.1188 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B20 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.087 0.0906965966690804 0.177937332055475 0.3455 0.719 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B21 compound treatment -0.385 -0.396 -0.89 -1.111 -1.12 -2.64 -1.544 -1.54030340333092 -3.021915796297 -3.7836 -0.9206 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B22 compound treatment 0.308 0.297 0.67 0.1 0.0894 0.21 0.003 0.00669659666908038 0.0131380293077079 0.5153 0.7346 1099690 ACon1_001322 COC(=O)C12CC3CC(C(C)O)C2N(C3)CCc4c1[nH]c5ccc(OC)cc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B23 compound treatment -0.308 -0.319 -0.72 0.1 0.0894 0.21 0.276 0.27969659666908 0.54873576323795 0.0229 0.0247 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 B24 compound treatment 0.25 0.239 0.54 -0.1 -0.111 -0.26 -0.118 -0.11430340333092 -0.224251442507528 0.0311 0.0488 3614822 ACon1_001324 COc1cc2CCN(C)C3(Cc4ccc5OCOc5c4C3O)c2cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C01 compound treatment -0.412 -0.423 -0.95 0.214 0.203 0.48 0.088 0.0916965966690804 0.179899228516758 -0.1706 -0.1576 3180147 ACon1_001325 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C02 compound treatment 0.091 0.0798 0.18 0.167 0.156 0.37 -0.016 -0.0123034033309196 -0.0241380034566679 0.3024 0.737 3558915 ACon1_001326 Oc1ccc(cc1)C2Oc3cc(O)cc(O)c3C(=O)C2C4C(Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C03 compound treatment 0.0 -0.0112 -0.03 0.3 0.289 0.68 0.087 0.0906965966690804 0.177937332055475 0.4813 0.6835 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C04 compound treatment 0.455 0.444 1.0 0.3 0.289 0.68 0.536 0.53969659666908 1.05882884317151 1.582 0.9839 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C05 compound treatment 0.25 0.239 0.54 0.2 0.189 0.45 0.046 0.0496965966690804 0.0974995771428743 0.6244 0.8849 3554661 ACon1_001329 COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C06 compound treatment 0.174 0.163 0.37 -0.021 -0.0316 -0.07 0.439 0.44269659666908 0.868524886427069 0.6704 0.7089 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C07 compound treatment -0.091 -0.102 -0.23 -0.2 -0.211 -0.5 -0.277 -0.27330340333092 -0.536192979851515 -0.7286 -0.9518 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C08 compound treatment 0.308 0.297 0.67 0.364 0.353 0.83 0.684 0.68769659666908 1.34918951944139 1.6453 0.9564 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C09 compound treatment 0.154 0.143 0.32 -0.077 -0.0876 -0.21 -0.374 -0.37030340333092 -0.72649693659596 -0.3525 -0.4294 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C10 compound treatment 0.704 0.693 1.56 0.267 0.256 0.6 0.591 0.59469659666908 1.16673314854208 1.9235 0.9426 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C11 mock treatment 0.267 0.256 0.58 0.071 0.0604 0.14 0.477 0.48069659666908 0.943076951955821 0.9595 0.8609 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C12 mock treatment -0.231 -0.242 -0.55 -0.417 -0.428 -1.01 -0.122 -0.11830340333092 -0.232099028352659 -1.0299 -0.882 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C13 compound treatment -0.267 -0.278 -0.63 -0.167 -0.178 -0.42 -0.373 -0.36930340333092 -0.724535040134677 -1.0215 -0.9773 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C14 compound treatment 0.333 0.322 0.73 -0.917 -0.928 -2.18 -0.049 -0.0453034033309196 -0.0888805866790049 -0.8924 -0.3878 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C15 mock treatment 0.083 0.0718 0.16 0.364 0.353 0.83 -1.016 -1.01230340333092 -1.98603446473961 -0.5731 -0.2655 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C16 mock treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 0.142 0.14569659666908 0.285841637426036 0.4615 0.7565 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C17 compound treatment 0.167 0.156 0.35 0.167 0.156 0.37 0.182 0.18569659666908 0.364317495877354 0.6256 0.9998 3555977 ACon1_001337 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C18 compound treatment 0.273 0.262 0.59 -0.048 -0.0586 -0.14 0.307 0.31069659666908 0.609554553537721 0.6131 0.7133 3559187 ACon1_001338 CC(C)C[C@@](O)(CC(=O)O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C19 compound treatment -0.875 -0.886 -2.0 -2.0 -2.01 -4.73 -2.562 -2.55830340333092 -5.01912639388303 -6.7818 -0.9445 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C20 compound treatment 0.333 0.322 0.73 0.2 0.189 0.45 0.718 0.72169659666908 1.41589399912501 1.4936 0.904 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C21 compound treatment -0.579 -0.59 -1.33 0.077 0.0664 0.16 0.034 0.0376965966690804 0.073956819607479 -0.6351 -0.4735 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C22 compound treatment 0.308 0.297 0.67 -0.368 -0.379 -0.89 0.228 0.23169659666908 0.454564733096369 0.1345 0.1118 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C23 compound treatment -0.929 -0.94 -2.12 -1.0 -1.01 -2.38 -0.847 -0.84330340333092 -1.65447396278279 -3.5513 -0.9895 3554240 ACon1_001343 CCCCC/C=C\C/C=C\C(O)CCCCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 C24 compound treatment 0.0 -0.0112 -0.03 -0.312 -0.323 -0.76 0.066 0.0696965966690804 0.136737506368533 -0.3737 -0.4844 3555026 ACon1_001344 COc1cc2[C@@H]3CCN4CC=C[C@]56CC[C@H]3[C@]64N(C(=O)C5)c2cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D01 compound treatment -0.35 -0.361 -0.81 -0.733 -0.744 -1.75 -0.437 -0.43330340333092 -0.850096413656785 -1.9708 -0.9347 3553596 ACon1_001345 CC(C)C1NC(=O)/C(=C/c2c[nH]cn2)/NC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D02 compound treatment 0.067 0.0558 0.13 -0.333 -0.344 -0.81 0.024 0.0276965966690804 0.0543378549946496 -0.3626 -0.4423 3614835 ACon1_001346 OCc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D03 compound treatment -0.474 -0.485 -1.09 -0.812 -0.823 -1.94 -0.219 -0.21530340333092 -0.422402985097105 -1.9925 -0.8807 3559559 ACon1_001347 C[C@@H]1C2[C@@H](CC(C)C(=O)C/C=C(\C)/C[C@@H]2O)OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D04 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 -0.354 -0.35030340333092 -0.687259007370301 -0.1541 -0.188 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D05 compound treatment 0.0 -0.0112 -0.03 0.188 0.177 0.42 -0.582 -0.57830340333092 -1.13457140054281 -0.4286 -0.3545 3614840 ACon1_001349 OCc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D06 compound treatment -0.941 -0.952 -2.15 -0.632 -0.643 -1.51 -0.964 -0.96030340333092 -1.88401584875289 -3.1996 -0.9902 3614842 ACon1_001350 COc1cc(OC)c(CC=C(C)C)c(/C=C/c2ccc(OC)c(OC)c2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D07 compound treatment -0.312 -0.323 -0.73 -0.25 -0.261 -0.61 -1.007 -1.00330340333092 -1.96837739658806 -1.9109 -0.874 1054271 ACon1_001351 COc1ccc(cc1O)c2cc(=O)c3c(O)c(OC)c(OC)cc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D08 compound treatment -0.737 -0.748 -1.69 -0.882 -0.893 -2.1 -0.965 -0.96130340333092 -1.88597774521418 -3.2748 -0.996 3614846 ACon1_001352 CC/C=C/c1ccc(C)cc1\C=C\CCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D09 compound treatment 0.4 0.389 0.88 -0.111 -0.122 -0.29 -0.012 -0.00830340333091962 -0.0162904176115362 0.3315 0.3595 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D10 compound treatment -1.0 -1.01 -2.28 -0.529 -0.54 -1.27 -0.807 -0.80330340333092 -1.57599810433147 -2.9587 -0.9707 3614853 ACon1_001354 CCC(O)C(O)/C=C\C/C=C\CCCCCCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D11 mock treatment -0.133 -0.144 -0.32 0.118 0.107 0.25 0.065 0.0686965966690804 0.13477560990725 0.0361 0.0833 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D12 mock treatment -0.353 -0.364 -0.82 -0.5 -0.511 -1.2 -0.224 -0.22030340333092 -0.432212467403519 -1.4169 -0.9336 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D13 compound treatment -0.636 -0.647 -1.46 -1.467 -1.48 -3.48 -1.295 -1.29130340333092 -2.53340357743755 -4.3117 -0.9493 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D14 compound treatment 0.053 0.0418 0.09 -0.133 -0.144 -0.34 0.026 0.0296965966690804 0.0582616479172155 -0.1069 -0.3008 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D15 mock treatment 0.368 0.357 0.8 -0.062 -0.0726 -0.17 0.11 0.11369659666908 0.223060950664982 0.4946 0.5805 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D16 mock treatment -0.067 -0.0782 -0.18 -0.067 -0.0776 -0.18 0.212 0.21569659666908 0.423174389715842 0.0372 0.0754 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D17 compound treatment 0.118 0.107 0.24 0.214 0.203 0.48 -0.024 -0.0203034033309196 -0.0398331751469314 0.3923 0.7303 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D18 compound treatment -0.389 -0.4 -0.9 -0.2 -0.211 -0.5 -0.368 -0.36430340333092 -0.714725557828263 -1.2194 -0.9733 1099692 ACon1_001358 CCC1C2N3CCC24C(=C(C1CC3)C(=O)OC)Nc5ccccc54 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D19 compound treatment -0.214 -0.225 -0.51 0.071 0.0604 0.14 0.032 0.0356965966690804 0.0700330266849132 -0.1705 -0.3207 3614868 ACon1_001359 CCCCCCCCCC(O)C(C)C(O)C(CO)/C=C(\C)/C1=CC(=O)C(C)CO1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D20 compound treatment 0.222 0.211 0.48 0.059 0.0484 0.11 0.077 0.0806965966690804 0.158318367442645 0.4315 0.8401 3614872 ACon1_001360 CCC1CC2CC3(C1N(CCc4c3[nH]c5ccc(OC)cc45)C2=O)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D21 compound treatment -0.368 -0.379 -0.85 -0.267 -0.278 -0.65 -0.893 -0.88930340333092 -1.74472120000181 -1.8778 -0.9162 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D22 compound treatment -0.333 -0.344 -0.78 -0.176 -0.187 -0.44 -0.079 -0.0753034033309196 -0.147737480517493 -0.7866 -0.8706 3614877 ACon1_001362 CC(C)C(NC=O)C(=O)N1CCC2Oc3ccc(/C=C\NC(=O)C(Cc4ccccc4)NC(=O)C21)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D23 compound treatment 0.0 -0.0112 -0.03 0.588 0.577 1.36 0.244 0.24769659666908 0.485955076476896 1.0503 0.7279 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 D24 compound treatment -0.412 -0.423 -0.95 -0.786 -0.797 -1.87 -0.492 -0.48830340333092 -0.958000719027347 -2.1857 -0.9459 3614885 ACon1_001364 COc1ccc2[nH]c3C4CC/5C(CO)C(Cc3c2c1)[N+]4([O-])C\C5=C\C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E01 mock treatment -0.357 -0.368 -0.83 0.0 -0.0106 -0.02 -0.411 -0.40730340333092 -0.799087105663429 -0.9549 -0.8286 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E02 mock treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 0.12 0.12369659666908 0.242679915277812 0.3285 0.7682 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E03 compound treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 -0.134 -0.13030340333092 -0.255641785888055 -0.2767 -0.852 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E04 compound treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 -0.104 -0.10030340333092 -0.196784892049567 0.1828 0.3187 3472823 ACon1_001366 COc1ccc(cc1)C(C)C(=O)c2ccc(O)cc2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E05 compound treatment 0.214 0.203 0.46 0.1 0.0894 0.21 0.197 0.20069659666908 0.393745942796598 0.6127 0.9589 3554702 ACon1_001367 COC(=O)c1cc(O)cc(O)c1C(=O)c2c(O)c(Cl)c(C)c(Cl)c2OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E06 compound treatment -0.182 -0.193 -0.44 0.1 0.0894 0.21 -0.037 -0.0333034033309196 -0.0653378291436097 -0.1677 -0.3436 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E07 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.289 0.29269659666908 0.574240417234628 0.4384 0.7163 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E08 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.192 0.19569659666908 0.383936460490183 0.3008 0.7205 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E09 mock treatment -0.176 -0.187 -0.42 0.0 -0.0106 -0.02 -0.311 -0.30730340333092 -0.602897459535135 -0.606 -0.8231 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E10 mock treatment 0.158 0.147 0.33 0.0 -0.0106 -0.02 -0.049 -0.0453034033309196 -0.0888805866790049 0.1254 0.3649 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E11 compound treatment 0.231 0.22 0.5 0.182 0.171 0.4 0.452 0.45569659666908 0.894029540423748 1.0351 0.942 3554750 ACon1_001371 COC1=CC(=O)O[C@@H](CCc2ccc3OCOc3c2)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E12 compound treatment 0.462 0.451 1.02 0.462 0.451 1.06 0.382 0.38569659666908 0.756696788133942 1.6367 0.99 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E13 compound treatment 0.2 0.189 0.43 -0.167 -0.178 -0.42 0.054 0.0576965966690804 0.113194748833138 0.0699 0.1151 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E14 compound treatment 0.143 0.132 0.3 0.25 0.239 0.56 0.188 0.19169659666908 0.376088874645052 0.7139 0.9653 3558010 ACon1_001374 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC4OC(CO)C(O)C(O)C4O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E15 compound treatment -0.615 -0.626 -1.41 0.273 0.262 0.62 0.195 0.19869659666908 0.389822149874032 -0.2334 -0.1469 3554188 ACon1_001375 CCC(O)CC1CCC(O1)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E16 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 -0.194 -0.19030340333092 -0.373355573565031 0.0098 0.021 3557363 ACon1_001376 CC1=CC2OC3[C@H](O)C[C@@](C)([C@@]43CO4)[C@@]2(CO)[C@H](O)C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E17 mock treatment 0.214 0.203 0.46 0.0 -0.0106 -0.02 -0.092 -0.0883034033309196 -0.173242134514171 0.1496 0.3055 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E18 mock treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 -0.044 -0.0403034033309196 -0.0790711043725902 0.049 0.2373 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E19 compound treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 -0.12 -0.11630340333092 -0.228175235430094 -0.4149 -0.9981 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E20 compound treatment 0.091 0.0798 0.18 -0.364 -0.375 -0.88 0.251 0.25469659666908 0.499688351705877 -0.1164 -0.1131 3557369 ACon1_001378 CC1(C[C@@H](O)[C@H]2C3[C@H]1O)C2(C)CCC[C@]3(C)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E21 compound treatment 0.438 0.427 0.96 0.273 0.262 0.62 0.334 0.33769659666908 0.662525757992361 1.2944 0.9797 3553566 ACon1_001379 CC(C)c1cc2CCC3C(C)(COC(=O)C)C[C@H](O)C[C@]3(C)c2cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E22 compound treatment 0.778 0.767 1.73 0.167 0.156 0.37 0.236 0.23969659666908 0.470259904786633 1.4819 0.8103 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E23 compound treatment 0.333 0.322 0.73 0.455 0.444 1.05 0.152 0.15569659666908 0.305460602038866 1.1988 0.916 3553861 ACon1_001381 CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C3COC(=O)[C@@]32O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 E24 compound treatment 0.294 0.283 0.64 0.333 0.322 0.76 0.484 0.48769659666908 0.956810227184802 1.3584 0.9862 3557439 ACon1_001382 OC(=O)C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F01 mock treatment 0.077 0.0658 0.15 0.231 0.22 0.52 0.236 0.23969659666908 0.470259904786633 0.6565 0.9175 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F02 mock treatment -0.538 -0.549 -1.24 -0.083 -0.0936 -0.22 0.084 0.0876965966690804 0.172051642671626 -0.7424 -0.5851 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F03 compound treatment -0.154 -0.165 -0.37 0.111 0.1 0.24 -1.088 -1.08430340333092 -2.12729100995198 -1.3068 -0.6015 3559574 ACon1_001383 C[C@H]1CC[C@H](CC2=C(C)C(=O)C[C@@H]12)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F04 compound treatment 0.167 0.156 0.35 0.2 0.189 0.45 0.107 0.11069659666908 0.217175261281134 0.5854 0.9636 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F05 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.2 0.20369659666908 0.399631632180447 0.2018 0.503 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F06 compound treatment -0.067 -0.0782 -0.18 0.057 0.0464 0.11 0.376 0.37969659666908 0.744925409366244 0.3914 0.5062 2119735 ACon1_001386 C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F07 compound treatment -0.727 -0.738 -1.66 0.1 0.0894 0.21 0.068 0.0716965966690804 0.140661299291099 -0.758 -0.4504 3614907 ACon1_001387 CCCCCCCC(O)/C=C\C(O)CCC(O)CCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F08 compound treatment -0.333 -0.344 -0.78 0.2 0.189 0.45 0.158 0.16169659666908 0.317231980806564 -0.0075 -0.0079 3614911 ACon1_001388 COc1cc(ccc1O)C2OCC3(OC4OC(CO)C(O)C(O)C4O)C(OCC23)c5ccc(O)c(OC)c5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F09 mock treatment -0.583 -0.594 -1.34 -0.222 -0.233 -0.55 -0.25 -0.24630340333092 -0.483221775396876 -1.3681 -0.8969 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F10 mock treatment 0.25 0.239 0.54 -0.3 -0.311 -0.73 0.059 0.0626965966690804 0.123004231139553 -0.04 -0.0437 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F11 compound treatment 0.083 0.0718 0.16 0.3 0.289 0.68 0.246 0.24969659666908 0.489878869399462 0.7694 0.9007 3614913 ACon1_001389 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)CCC(=O)C4(C)C3C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F12 compound treatment 0.083 0.0718 0.16 -0.222 -0.233 -0.55 -0.332 -0.32830340333092 -0.644097285222077 -0.5943 -0.6906 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F13 compound treatment 0.462 0.451 1.02 0.333 0.322 0.76 0.457 0.46069659666908 0.903839022730162 1.5464 0.9931 3614920 ACon1_001391 CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(CO)[C@]2(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F14 compound treatment -0.125 -0.136 -0.31 -0.769 -0.78 -1.83 0.332 0.33569659666908 0.658601965069795 -0.8558 -0.4338 3614922 ACon1_001392 OC/C=C\1/CN2CCC3(C2CC1C4=CCC(=O)N5C43)c6ccccc56 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F15 compound treatment 0.333 0.322 0.73 0.222 0.211 0.5 0.404 0.40769659666908 0.799858510282167 1.1678 0.9823 3614924 ACon1_001393 CC(C)CCCCC(=O)OC1OC(CO)C(O)C2OCC(COC12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F16 compound treatment -0.187 -0.198 -0.45 0.182 0.171 0.4 -0.049 -0.0453034033309196 -0.0888805866790049 -0.0764 -0.1256 1244529 ACon1_001394 CN1CCc2cc3OCOc3c4-c5ccccc5CC1c24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F17 mock treatment 0.0 -0.0112 -0.03 0.3 0.289 0.68 -0.039 -0.0353034033309196 -0.0692616220661755 0.3386 0.4944 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F18 mock treatment -0.333 -0.344 -0.78 0.129 0.118 0.28 -0.08 -0.0763034033309196 -0.149699376978776 -0.3735 -0.4458 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F19 compound treatment 0.2 0.189 0.43 -0.1 -0.111 -0.26 -0.233 -0.22930340333092 -0.449869535555066 -0.1642 -0.2444 3614927 ACon1_001395 COc1cc-2c(C[C@H]3COC(=O)[C@@H]3Cc4c(OC)c(OC)c(OC)cc42)c(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F20 compound treatment 0.364 0.353 0.8 0.444 0.433 1.02 0.41 0.41369659666908 0.811629889049864 1.5164 0.9933 3614931 ACon1_001396 CC(=O)N1CCC(CCC(=O)c2ccnc3ccccc23)C(C1)C=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F21 compound treatment 0.636 0.625 1.41 -0.333 -0.344 -0.81 0.188 0.19169659666908 0.376088874645052 0.5636 0.3381 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F22 compound treatment 0.385 0.374 0.84 0.1 0.0894 0.21 -0.005 -0.00130340333091962 -0.0025571423825556 0.6065 0.6983 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F23 compound treatment 0.417 0.406 0.91 0.091 0.0804 0.19 -0.029 -0.0253034033309196 -0.0496426574533461 0.6087 0.6507 3554229 ACon1_001399 CCCc1c(C(=O)O)c(O)cc2C(=O)c3cccc(O)c3C(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 F24 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 -0.019 -0.0153034033309196 -0.0300236928405167 0.208 0.747 3614940 ACon1_001400 CN1CCc2cc3OCOc3cc2C4OC(O)c5c6OCOc6ccc5C41 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G01 compound treatment -1.0 -1.01 -2.28 0.0 -0.0106 -0.02 0.016 0.0196965966690804 0.0386426833043861 -1.308 -0.5738 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G02 compound treatment 0.167 0.156 0.35 0.077 0.0664 0.16 0.092 0.0956965966690804 0.18774681436189 0.4014 0.9382 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G03 mock treatment -0.182 -0.193 -0.44 0.1 0.0894 0.21 -0.848 -0.84430340333092 -1.65643585924407 -1.0863 -0.6295 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G04 mock treatment 0.25 0.239 0.54 -0.1 -0.111 -0.26 -0.015 -0.0113034033309196 -0.022176106995385 0.1478 0.247 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G05 compound treatment 0.273 0.262 0.59 0.167 0.156 0.37 0.212 0.21569659666908 0.423174389715842 0.7975 0.9796 3557320 ACon1_001403 CN/1C(=O)c2ccccc2NC(=O)\C1=C/c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G06 compound treatment 0.087 0.0758 0.17 -0.062 -0.0726 -0.17 0.009 0.0126965966690804 0.0249094080754055 0.0145 0.0596 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G07 compound treatment 0.188 0.177 0.4 0.0 -0.0106 -0.02 -0.591 -0.58730340333092 -1.15222846869436 -0.4495 -0.3686 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G08 compound treatment -2.417 -2.43 -5.47 -1.5 -1.51 -3.55 -1.625 -1.62130340333092 -3.18082940966092 -7.0481 -0.9709 3559216 ACon1_001406 CC(=CCC/C(=C/Cc1cc(cc(CC=C(C)C)c1O)C(=O)O)/C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G09 compound treatment 0.438 0.427 0.96 0.214 0.203 0.48 0.369 0.37269659666908 0.731192134137264 1.2539 0.9648 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G10 compound treatment -0.077 -0.0882 -0.2 0.125 0.114 0.27 -0.359 -0.35530340333092 -0.697068489676716 -0.3618 -0.4679 1089114 ACon1_001408 COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G11 compound treatment -0.588 -0.599 -1.35 -0.706 -0.717 -1.69 -1.253 -1.24930340333092 -2.45100392606366 -3.1681 -0.9697 3553711 ACon1_001409 CC(CCCc1ccoc1)C2CC=C(CCC=C(C)C)C(=O)O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G12 compound treatment -0.154 -0.165 -0.37 -0.154 -0.165 -0.39 -0.561 -0.55730340333092 -1.09337157485587 -1.0697 -0.8781 3557253 ACon1_001410 CC(=CCC/C(=C/CC[C@]1(C)Oc2c3CNC(=O)c3cc(O)c2C[C@@H]1O)/C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G13 compound treatment 0.417 0.406 0.91 0.364 0.353 0.83 0.096 0.0996965966690804 0.195594400207021 1.1211 0.8958 3554972 ACon1_001411 COc1cc(O)c(CCO)c2O[C@H](C)CC(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G14 compound treatment 0.417 0.406 0.91 -0.231 -0.242 -0.57 0.114 0.11769659666908 0.230908536510114 0.3333 0.3026 3557300 ACon1_001412 CC(O)CC1CCC(O1)C(C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G15 compound treatment 0.455 0.444 1.0 -0.091 -0.102 -0.24 0.381 0.38469659666908 0.754734891672659 0.8754 0.6862 3553811 ACon1_001413 CC[C@H](O)C[C@@H]1CC[C@@H](O1)[C@@H](C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G16 compound treatment 0.273 0.262 0.59 0.5 0.489 1.15 0.228 0.23169659666908 0.454564733096369 1.2679 0.9246 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G17 compound treatment 0.091 0.0798 0.18 0.2 0.189 0.45 0.0 0.00369659666908038 0.0072523399238591 0.3653 0.7602 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G18 compound treatment -0.033 -0.0442 -0.1 0.273 0.262 0.62 0.298 0.30169659666908 0.591897485386175 0.6407 0.7441 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G19 mock treatment -0.231 -0.242 -0.55 -0.182 -0.193 -0.45 -0.37 -0.36630340333092 -0.718649350750828 -0.9916 -0.982 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G20 mock treatment -0.25 -0.261 -0.59 -0.286 -0.297 -0.7 0.025 0.0286965966690804 0.0562997514559326 -0.7102 -0.7765 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G21 compound treatment 0.313 0.302 0.68 -0.417 -0.428 -1.01 0.091 0.0946965966690804 0.185784917900607 -0.0807 -0.0657 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G22 compound treatment 0.231 0.22 0.5 0.714 0.703 1.65 0.171 0.17469659666908 0.342736634803242 1.4393 0.8173 1109010 ACon1_001418 COc1cc(cc2OCOc21)C3OCC4C(OCC34)c5cc(OC)c(OC)c(OC)c5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G23 compound treatment 0.286 0.275 0.62 -0.267 -0.278 -0.65 0.103 0.10669659666908 0.209327675436002 0.1015 0.1098 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 G24 compound treatment 0.267 0.256 0.58 0.308 0.297 0.7 0.322 0.32569659666908 0.638983000456966 1.1058 0.9969 3553937 ACon1_001420 CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H01 compound treatment 0.15 0.139 0.31 -0.2 -0.211 -0.5 -0.121 -0.11730340333092 -0.230137131891377 -0.2382 -0.3784 3555028 ACon1_001421 COc1cc2C(O)CCC(=O)c2c(O)c1CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H02 compound treatment 0.0 -0.0112 -0.03 -0.687 -0.698 -1.64 -1.571 -1.56730340333092 -3.07488700075164 -2.7373 -0.7853 3614951 ACon1_001422 Cc1cc(O)c2C(=O)C3=C(C(O)C(O)C(O)C3O)C(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H03 mock treatment -0.059 -0.0702 -0.16 0.063 0.0524 0.12 -0.022 -0.0183034033309196 -0.0359093822243656 -0.0409 -0.2005 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H04 mock treatment -0.133 -0.144 -0.32 -0.154 -0.165 -0.39 -0.004 -3.0340333091962E-4 -5.95245921272659E-4 -0.4115 -0.8141 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H05 compound treatment -0.333 -0.344 -0.78 -0.286 -0.297 -0.7 -0.605 -0.60130340333092 -1.17969501915232 -1.5318 -0.9726 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H06 compound treatment -0.312 -0.323 -0.73 -0.1 -0.111 -0.26 -0.157 -0.15330340333092 -0.300765404497562 -0.7444 -0.897 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H07 compound treatment 0.071 0.0598 0.13 0.077 0.0664 0.16 0.434 0.43769659666908 0.858715404120655 0.6638 0.7517 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H08 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 -0.141 -0.13730340333092 -0.269375061117035 0.0872 0.1673 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H09 compound treatment -1.333 -1.34 -3.03 -0.706 -0.717 -1.69 -0.348 -0.34430340333092 -0.675487628602604 -3.1125 -0.8811 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H10 compound treatment 0.375 0.364 0.82 0.0 -0.0106 -0.02 -0.135 -0.13130340333092 -0.257603682349338 0.3104 0.3609 3614969 ACon1_001428 C[C@H]1OC(=O)CC[C@@H](O)/C=C/[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H11 compound treatment 0.278 0.267 0.6 0.294 0.283 0.67 0.088 0.0916965966690804 0.179899228516758 0.836 0.9129 3614972 ACon1_001429 COc1cc(ccc1O)C2OC(c3ccc(O)c(OC)c3)C(C)(O)C2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H12 compound treatment -0.294 -0.305 -0.69 -0.214 -0.225 -0.53 0.094 0.0976965966690804 0.191670607284455 -0.5915 -0.6659 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H13 compound treatment 0.053 0.0418 0.09 -0.312 -0.323 -0.76 1.141 1.14469659666908 2.10377584880808 0.8309 0.3712 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H14 compound treatment 0.333 0.322 0.73 0.368 0.357 0.84 0.198 0.20169659666908 0.395707839257881 1.1327 0.9608 3614977 ACon1_001432 COc1cc2N3C4C5C(CC3=O)OCC=C6CN(C)CCC4(C(=O)CC56)c2cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H15 compound treatment 0.0 -0.0112 -0.03 -0.105 -0.116 -0.27 -0.483 -0.47930340333092 -0.940343650875801 -0.7144 -0.7296 3614978 ACon1_001433 CC1CC(=O)C2=C(O1)OC3(C)CCC4C(C)(C)C(O)CC(O)C4(C)C3C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H16 compound treatment 0.067 0.0558 0.13 0.154 0.143 0.34 0.132 0.13569659666908 0.266222672813207 0.4211 0.9404 3614980 ACon1_001434 OC(C1CC2CC[N+]1([O-])CC2C=C)c3ccnc4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H17 compound treatment -0.143 -0.154 -0.35 -0.2 -0.211 -0.5 -0.279 -0.27530340333092 -0.540116772774081 -0.7985 -0.9844 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H18 compound treatment 0.0 -0.0112 -0.03 -0.25 -0.261 -0.61 -0.004 -3.0340333091962E-4 -5.95245921272659E-4 -0.3688 -0.6011 3614986 ACon1_001436 C=CC1CN(CCC1CCC(=O)c2ccnc3ccccc23)C=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H19 mock treatment -0.143 -0.154 -0.35 -0.077 -0.0876 -0.21 0.025 0.0286965966690804 0.0562997514559326 -0.2871 -0.7038 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H20 mock treatment 0.143 0.132 0.3 -0.462 -0.473 -1.11 0.131 0.13469659666908 0.264260776351924 -0.3177 -0.2691 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H21 compound treatment 0.0 -0.0112 -0.03 -0.333 -0.344 -0.81 0.198 0.20169659666908 0.395707839257881 -0.2527 -0.2807 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H22 compound treatment -0.955 -0.966 -2.18 -1.0 -1.01 -2.38 -1.038 -1.03430340333092 -2.02919618688783 -3.8015 -0.9979 3614991 ACon1_001438 C=Cc1cncc2c(=O)n3CCc4c([nH]c5ccccc45)-c3cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H23 compound treatment 0.0 -0.0112 -0.03 0.353 0.342 0.81 0.047 0.0506965966690804 0.0994614736041572 0.508 0.6255 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 H24 compound treatment -0.4 -0.411 -0.93 -0.5 -0.511 -1.2 -0.342 -0.33830340333092 -0.663716249834906 -1.6118 -0.9733 3614997 ACon1_001440 CN1Cc2cc3OCOc3cc2CCC(=O)c4cc5OCOc5cc4C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I01 compound treatment 0.143 0.132 0.3 0.167 0.156 0.37 0.201 0.20469659666908 0.40159352864173 0.6159 0.9926 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I02 compound treatment 0.25 0.239 0.54 0.2 0.189 0.45 -0.444 -0.44030340333092 -0.863829688885766 0.0693 0.0624 3559086 ACon1_001442 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)CC3(C)OC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I03 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 -0.3 -0.29630340333092 -0.581316598461023 -0.2565 -0.4247 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I04 compound treatment -0.273 -0.284 -0.64 -0.333 -0.344 -0.81 -0.38 -0.37630340333092 -0.738268315363658 -1.2627 -0.9956 3559093 ACon1_001444 COc1cc(ccc1O)[C@@H]2[C@@H](CO)[C@](O)(CO)Cc3cc(OC)c(O)cc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I05 mock treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.008 -0.00430340333091962 -0.00844283176640442 0.102 0.4812 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I06 mock treatment 0.182 0.171 0.39 -0.091 -0.102 -0.24 0.255 0.25869659666908 0.507535937551009 0.3774 0.5546 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I07 compound treatment 0.091 0.0798 0.18 0.2 0.189 0.45 0.149 0.15269659666908 0.299574912655017 0.5341 0.9432 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I08 compound treatment 0.0 -0.0112 -0.03 0.154 0.143 0.34 0.059 0.0626965966690804 0.123004231139553 0.2513 0.698 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I09 compound treatment 0.133 0.122 0.27 0.364 0.353 0.83 0.173 0.17669659666908 0.346660427725808 0.8387 0.8906 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I10 compound treatment 0.368 0.357 0.8 0.364 0.353 0.83 0.304 0.30769659666908 0.603668864153873 1.2929 0.9909 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I11 compound treatment -0.154 -0.165 -0.37 -0.3 -0.311 -0.73 -0.268 -0.26430340333092 -0.518535911699969 -0.9362 -0.9649 3553143 ACon1_001449 C[C@H]1CC[C@H]2O[C@]23C(=O)c4occ(C)c4[C@@H](OC(=O)C)[C@]13C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I12 compound treatment 0.385 0.374 0.84 0.333 0.322 0.76 -0.572 -0.56830340333092 -1.11495243592998 0.2807 0.1765 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I13 compound treatment -0.429 -0.44 -0.99 -0.833 -0.844 -1.98 -1.075 -1.07130340333092 -2.1017863559553 -2.9321 -0.9594 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I14 compound treatment 0.083 0.0718 0.16 0.2 0.189 0.45 0.142 0.14569659666908 0.285841637426036 0.5158 0.9317 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I15 compound treatment 0.083 0.0718 0.16 -0.091 -0.102 -0.24 0.016 0.0196965966690804 0.0386426833043861 -0.0222 -0.0762 3555441 ACon1_001453 CSCC1OC(C(O)C1O)n2cnc3c(=O)[nH]cnc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I16 compound treatment -0.545 -0.556 -1.25 -0.111 -0.122 -0.29 -0.628 -0.62430340333092 -1.22481863776183 -1.5961 -0.8988 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I17 compound treatment -0.636 -0.647 -1.46 -0.6 -0.611 -1.44 -0.915 -0.91130340333092 -1.78788292215003 -2.7037 -0.9947 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I18 compound treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 0.295 0.29869659666908 0.586011796002326 0.217 0.3528 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I19 compound treatment -0.182 -0.193 -0.44 -0.2 -0.211 -0.5 -0.167 -0.16330340333092 -0.320384369110392 -0.7224 -0.9852 3555032 ACon1_001457 COc1cc2nc3occc3c(OC)c2cc1OCC(OC(=O)C)C(C)(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I20 compound treatment 0.25 0.239 0.54 0.1 0.0894 0.21 0.187 0.19069659666908 0.374126978183769 0.6483 0.9416 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I21 mock treatment -0.364 -0.375 -0.85 0.1 0.0894 0.21 -0.201 -0.19730340333092 -0.387088848794012 -0.5903 -0.619 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I22 mock treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 -0.085 -0.0813034033309196 -0.159508859285191 0.1393 0.3059 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I23 compound treatment -0.091 -0.102 -0.23 -0.2 -0.211 -0.5 0.111 0.11469659666908 0.225022847126265 -0.2891 -0.4892 3552080 ACon1_001459 C/C=C/C=C/C(=O)c1cc(C)c(O)c(C)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 I24 compound treatment 0.083 0.0718 0.16 0.1 0.0894 0.21 0.428 0.43169659666908 0.846944025352957 0.7039 0.7931 3557310 ACon1_001460 CC(O)Cc1cc2c(C)cc(O)cc2c(=O)o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J01 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 0.028 0.0316965966690804 0.0621854408397814 0.0994 0.6601 3557337 ACon1_001461 C[C@H](O)CC1=C[C@H](O)[C@@H](C)OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J02 compound treatment 0.214 0.203 0.46 0.25 0.239 0.56 0.159 0.16269659666908 0.319193877267846 0.7734 0.9759 3553966 ACon1_001462 CC1CC(=O)c2c(C1)ccc3C(O)c4c(O)cccc4C(=O)c32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J03 compound treatment 0.545 0.534 1.2 0.4 0.389 0.92 0.344 0.34769659666908 0.68214472260519 1.6175 0.9749 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J04 compound treatment 0.304 0.293 0.66 0.091 0.0804 0.19 0.222 0.22569659666908 0.442793354328672 0.7459 0.913 3615013 ACon1_001464 CC(=O)Cc1cc(O)cc2oc(C)cc(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J05 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.136 -0.13230340333092 -0.259565578810621 -0.1788 -0.6824 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J06 mock treatment -0.231 -0.242 -0.55 0.0 -0.0106 -0.02 0.058 0.0616965966690804 0.12104233467827 -0.2596 -0.4639 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J07 compound treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 0.165 0.16869659666908 0.330965256035544 0.4224 0.7827 3615015 ACon1_001465 COC(=O)Cc1c(CCC(=O)O)oc2cc(C)cc(O)c2c1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J08 compound treatment 0.313 0.302 0.68 -0.333 -0.344 -0.81 -0.19 -0.18630340333092 -0.365507987719899 -0.2849 -0.2548 1057044 ACon1_001466 COc1ccc(cc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J09 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 -0.136 -0.13230340333092 -0.259565578810621 0.0581 0.1249 3615018 ACon1_001467 O[C@@H]1CO[C@@H](OC(CCCCc2ccc(O)cc2)CCc3ccc(O)cc3)[C@H](O)[C@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J10 compound treatment 0.231 0.22 0.5 0.1 0.0894 0.21 0.108 0.11169659666908 0.219137157742417 0.534 0.9189 3615022 ACon1_001468 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC4C3(C)C=CC(=O)OC4(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J11 compound treatment -1.333 -1.34 -3.03 -0.455 -0.466 -1.1 -0.854 -0.85030340333092 -1.66820723801177 -3.3448 -0.9219 3615023 ACon1_001469 CC1CCC2C(C)(C)CCCC2(C)C1(O)/C=C/C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J12 compound treatment -0.182 -0.193 -0.44 0.0 -0.0106 -0.02 -0.556 -0.55230340333092 -1.08356209254946 -0.8914 -0.7631 2060335 ACon1_001470 Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J13 compound treatment 0.286 0.275 0.62 0.071 0.0604 0.14 0.015 0.0186965966690804 0.0366807868431032 0.4609 0.724 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J14 compound treatment 0.0 -0.0112 -0.03 -0.182 -0.193 -0.45 0.036 0.0396965966690804 0.0778806125300449 -0.2311 -0.5021 3615031 ACon1_001472 C1Oc2cc3CCNC4Cc5ccccc5-c(c2O1)c43 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J15 compound treatment -0.3 -0.311 -0.7 0.2 0.189 0.45 -0.832 -0.82830340333092 -1.62504551586355 -1.0859 -0.595 3557473 ACon1_001473 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC[N+](C)(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J16 compound treatment 0.528 0.517 1.16 0.333 0.322 0.76 0.124 0.12769659666908 0.250527501122944 1.2551 0.8886 1093674 ACon1_001474 COc1ccc(Cc2nccc3cc(O)c(OC)cc23)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J17 compound treatment 0.182 0.171 0.39 0.444 0.433 1.02 0.634 0.63769659666908 1.25109469637724 1.5333 0.9241 3615035 ACon1_001475 CCCCCCCCCC(O)C(C)C(O)C(CO)/C=C(\C)/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J18 compound treatment -0.615 -0.626 -1.41 0.393 0.382 0.9 -0.316 -0.31230340333092 -0.61270694184155 -0.6492 -0.3642 1014127 ACon1_001476 COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC21 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J19 compound treatment 0.111 0.0998 0.23 -0.111 -0.122 -0.29 -0.069 -0.0653034033309196 -0.128118515904664 -0.1092 -0.283 3615039 ACon1_001477 COC(=O)c1cc(O)c(O)c(O)c1c2c(O)c(O)c3oc(=O)c4cc(O)c(O)c5oc(=O)c2c3c45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J20 compound treatment -0.056 -0.0672 -0.15 0.111 0.1 0.24 0.316 0.31969659666908 0.627211621689268 0.4111 0.5983 3615041 ACon1_001478 CCC1C2C34CC[N+]2([O-])CCC1C(=C4Nc5c3cccc5OC)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J21 mock treatment 0.083 0.0718 0.16 -0.111 -0.122 -0.29 -0.103 -0.0993034033309196 -0.194822995588284 -0.1841 -0.482 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J22 mock treatment -0.154 -0.165 -0.37 0.0 -0.0106 -0.02 -0.165 -0.16130340333092 -0.316460576187826 -0.412 -0.8421 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J23 compound treatment 0.25 0.239 0.54 0.167 0.156 0.37 0.126 0.12969659666908 0.254451294045509 0.6702 0.9574 3615043 ACon1_001479 CCCC(O)c1c(O)cccc1C/2(O)CC(=O)C\C2=C/C(O)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 J24 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.275 -0.27130340333092 -0.532269186928949 -0.3362 -0.6303 3615046 ACon1_001480 COC1OC2C(N(C)CCc3cc4OCOc4cc23)c5ccc6OCOc6c15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K01 compound treatment 0.167 0.156 0.35 -0.091 -0.102 -0.24 0.131 0.13469659666908 0.264260776351924 0.2174 0.4345 3559758 ACon1_001481 CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K02 compound treatment 0.0 -0.0112 -0.03 0.083 0.0724 0.17 -0.145 -0.14130340333092 -0.277222646962167 -0.0762 -0.2336 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K03 compound treatment 0.308 0.297 0.67 0.3 0.289 0.68 0.131 0.13469659666908 0.264260776351924 0.9319 0.9409 3559128 ACon1_001483 C[N+](C)(C)C(Cc1ccccc1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K04 compound treatment 0.231 0.22 0.5 0.3 0.289 0.68 -0.156 -0.15230340333092 -0.298803508036279 0.5067 0.567 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K05 compound treatment -0.583 -0.594 -1.34 -1.0 -1.01 -2.38 -0.99 -0.98630340333092 -1.93502515674625 -3.263 -0.9754 3559003 ACon1_001485 COc1ccc(CC2C(Cc3ccc4OCOc4c3)COC2=O)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K06 compound treatment -0.577 -0.588 -1.33 -0.15 -0.161 -0.38 -1.125 -1.12130340333092 -2.19988117901945 -2.2536 -0.8681 3553192 ACon1_001486 CC(=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K07 mock treatment 0.357 0.346 0.78 -0.1 -0.111 -0.26 -0.164 -0.16030340333092 -0.314498679726543 0.1183 0.1344 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K08 mock treatment -0.083 -0.0942 -0.21 0.25 0.239 0.56 0.141 0.14469659666908 0.283879740964753 0.3665 0.5508 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K09 compound treatment 0.0 -0.0112 -0.03 -0.25 -0.261 -0.61 -0.634 -0.63030340333092 -1.23659001652952 -1.0824 -0.7841 3554961 ACon1_001487 COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K10 compound treatment 0.286 0.275 0.62 0.25 0.239 0.56 0.332 0.33569659666908 0.658601965069795 1.0631 0.998 3558843 ACon1_001488 COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K11 compound treatment -0.077 -0.0882 -0.2 -0.538 -0.549 -1.29 -0.243 -0.23930340333092 -0.469488500167895 -1.1309 -0.815 1254 ACon1_001489 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K12 compound treatment -0.133 -0.144 -0.32 -0.385 -0.396 -0.93 -0.662 -0.65830340333092 -1.29152311744545 -1.4706 -0.9051 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K13 compound treatment 0.545 0.534 1.2 0.5 0.489 1.15 1.297 1.30069659666908 2.23494155198381 2.6498 0.9507 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K14 compound treatment 0.231 0.22 0.5 0.267 0.256 0.6 0.269 0.27269659666908 0.53500248800897 0.9432 0.9967 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K15 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.058 -0.0543034033309196 -0.106537654830551 -0.0904 -0.8054 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K16 mock treatment 0.125 0.114 0.26 0.154 0.143 0.34 0.332 0.33569659666908 0.658601965069795 0.7232 0.9233 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K17 compound treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 -0.328 -0.32430340333092 -0.636249699376945 -0.2727 -0.4105 3552826 ACon1_001493 C[C@]1(CO)CCC[C@@]2(C)C1[C@H](O)CC3=C2COC3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K18 compound treatment 0.176 0.165 0.37 -0.038 -0.0486 -0.11 0.304 0.30769659666908 0.603668864153873 0.497 0.6923 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K19 compound treatment 0.154 0.143 0.32 0.273 0.262 0.62 0.154 0.15769659666908 0.309384394961432 0.7209 0.9462 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K20 compound treatment 0.154 0.143 0.32 0.231 0.22 0.52 0.179 0.18269659666908 0.358431806493505 0.6922 0.9779 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K21 compound treatment -0.267 -0.278 -0.63 0.0 -0.0106 -0.02 0.587 0.59069659666908 1.15888556269694 0.2927 0.2221 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K22 compound treatment -0.867 -0.878 -1.98 -0.5 -0.511 -1.2 -1.063 -1.05930340333092 -2.07824359841991 -3.0362 -0.9759 3559214 ACon1_001498 CC/C=C\C=C\1/C(CCCCCCCC(=O)O)C=CC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K23 mock treatment -0.231 -0.242 -0.55 -0.692 -0.703 -1.65 0.04 0.0436965966690804 0.0857281983751767 -1.2199 -0.7 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 K24 mock treatment 0.0 -0.0112 -0.03 -0.077 -0.0876 -0.21 -0.228 -0.22430340333092 -0.440060053248651 -0.3876 -0.7965 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L01 compound treatment 0.176 0.165 0.37 0.188 0.177 0.42 -0.175 -0.17130340333092 -0.336079540800655 0.2614 0.4009 3552939 ACon1_001499 C[C@H](O)c1nc2ccccc2c(=O)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L02 compound treatment -1.65 -1.66 -3.74 -2.091 -2.1 -4.94 -2.716 -2.71230340333092 -5.3212584489206 -8.0884 -0.9898 3615055 ACon1_001500 CC/C=C/c1ccc(C)cc1CCCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L03 compound treatment -0.286 -0.297 -0.67 -0.467 -0.478 -1.12 -0.257 -0.25330340333092 -0.496955050625856 -1.3223 -0.945 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L04 compound treatment -0.5 -0.511 -1.15 -0.308 -0.319 -0.75 -0.563 -0.55930340333092 -1.09729536777844 -1.7314 -0.9845 3615060 ACon1_001502 COc1cc(O)c(CC=C(C)C)c(/C=C/c2ccc(OC)c(O)c2)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L05 compound treatment -0.2 -0.211 -0.48 -0.2 -0.211 -0.5 -0.453 -0.44930340333092 -0.881486757037312 -1.0698 -0.9572 3615064 ACon1_001503 COc1cc(CCC(=O)N2CCC=CC2=O)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L06 compound treatment -0.357 -0.368 -0.83 -0.286 -0.297 -0.7 -0.228 -0.22430340333092 -0.440060053248651 -1.136 -0.9709 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L07 mock treatment -0.143 -0.154 -0.35 0.0 -0.0106 -0.02 -0.232 -0.22830340333092 -0.447907639093783 -0.4736 -0.8346 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L08 mock treatment -0.214 -0.225 -0.51 0.071 0.0604 0.14 0.137 0.14069659666908 0.276032155119622 -0.0516 -0.0867 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L09 compound treatment -0.294 -0.305 -0.69 -0.286 -0.297 -0.7 -0.044 -0.0403034033309196 -0.0790711043725902 -0.8456 -0.8603 2113350 ACon1_001505 COc1cc(CC(C)C(C)Cc2ccc(O)c(OC)c2)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L10 compound treatment -0.118 -0.129 -0.29 0.095 0.0844 0.2 -1.687 -1.68330340333092 -3.30246699026046 -1.9601 -0.5902 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L11 compound treatment 0.0 -0.0112 -0.03 -0.125 -0.136 -0.32 -0.701 -0.69730340333092 -1.36803707943548 -0.9885 -0.7036 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L12 compound treatment -0.333 -0.344 -0.78 -0.429 -0.44 -1.03 -0.239 -0.23530340333092 -0.461640914322763 -1.3115 -0.9554 3557524 ACon1_001508 OC1COC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L13 compound treatment -2.5 -2.51 -5.66 -2.833 -2.84 -6.69 -1.354 -1.35030340333092 -2.64915546865324 -8.6596 -0.9459 3615077 ACon1_001509 CC1CCC2C(C)(C)CCCC2(C)C1(O)C/C=C(\CCOC(=O)C)/COC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L14 compound treatment -0.056 -0.0672 -0.15 -0.168 -0.179 -0.42 -0.255 -0.25130340333092 -0.49303125770329 -0.6146 -0.924 3615080 ACon1_001510 CCC(O)CC1CCCC(CC(O)c2ccccc2)N1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L15 mock treatment -0.267 -0.278 -0.63 -0.357 -0.368 -0.86 -0.134 -0.13030340333092 -0.255641785888055 -1.0089 -0.9186 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L16 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.025 0.0286965966690804 0.0562997514559326 0.0036 0.054 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L17 compound treatment 0.067 0.0558 0.13 0.071 0.0604 0.14 -0.204 -0.20030340333092 -0.39297453817786 -0.0722 -0.1654 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L18 compound treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 0.15 0.15369659666908 0.3015368091163 0.0528 0.1488 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L19 compound treatment 0.0 -0.0112 -0.03 -0.143 -0.154 -0.36 -0.181 -0.17730340333092 -0.347850919568353 -0.424 -0.8443 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L20 compound treatment -0.357 -0.368 -0.83 -0.071 -0.0816 -0.19 -0.935 -0.93130340333092 -1.82712085137569 -1.6448 -0.8159 1050697 ACon1_001514 CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(O)C21 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L21 compound treatment -0.133 -0.144 -0.32 -0.214 -0.225 -0.53 -0.542 -0.53830340333092 -1.05609554209149 -1.1024 -0.9001 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L22 compound treatment -0.333 -0.344 -0.78 -0.5 -0.511 -1.2 -0.1 -0.0963034033309196 -0.188937306204435 -1.2505 -0.867 3615092 ACon1_001516 COc1cc2CCN(C)C3c4c(CC3(O)c2cc1O)ccc5OCOc54 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L23 mock treatment -0.333 -0.344 -0.78 -0.267 -0.278 -0.65 -0.673 -0.66930340333092 -1.31310397851956 -1.583 -0.9542 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 L24 mock treatment -0.333 -0.344 -0.78 -0.357 -0.368 -0.86 -0.518 -0.51430340333092 -1.0090100270207 -1.5297 -0.9941 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M01 compound treatment 0.214 0.203 0.46 0.167 0.156 0.37 0.248 0.25169659666908 0.493802662322028 0.7615 0.9929 3553702 ACon1_001517 CC(CCC1(C)C(C)CCC2(CO)C1CCC=C2CO)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M02 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.106 -0.10230340333092 -0.200708684972132 -0.009 -0.0307 3559098 ACon1_001518 COc1c(O)cc(cc1O)[C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M03 compound treatment -0.167 -0.178 -0.4 0.167 0.156 0.37 -0.442 -0.43830340333092 -0.8599058959632 -0.5159 -0.5068 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M04 compound treatment -0.455 -0.466 -1.05 -0.071 -0.0816 -0.19 -0.598 -0.59430340333092 -1.16596174392334 -1.3906 -0.8794 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M05 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 0.142 0.14569659666908 0.285841637426036 0.0177 0.0481 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M06 compound treatment 0.071 0.0598 0.13 -0.042 -0.0526 -0.12 0.164 0.16769659666908 0.329003359574261 0.1964 0.5217 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M07 compound treatment -0.455 -0.466 -1.05 -0.5 -0.511 -1.2 -0.602 -0.59830340333092 -1.17380932976847 -1.9778 -0.9984 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M08 compound treatment -0.5 -0.511 -1.15 -1.0 -1.01 -2.38 -1.316 -1.31230340333092 -2.57460340312449 -3.5243 -0.9554 3557382 ACon1_001524 CC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M09 mock treatment -0.182 -0.193 -0.44 0.0 -0.0106 -0.02 -0.256 -0.25230340333092 -0.494993154164573 -0.5515 -0.836 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M10 mock treatment 0.5 0.489 1.1 0.0 -0.0106 -0.02 -0.054 -0.0503034033309196 -0.0986900689854196 0.5648 0.5104 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M11 compound treatment -0.286 -0.297 -0.67 -0.5 -0.511 -1.2 -0.753 -0.74930340333092 -1.47005569542219 -1.9289 -0.9582 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M12 compound treatment 0.182 0.171 0.39 0.111 0.1 0.24 0.249 0.25269659666908 0.495764558783311 0.6449 0.9616 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M13 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.052 -0.0483034033309196 -0.0947662760628537 -0.0836 -0.8266 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M14 mock treatment -0.083 -0.0942 -0.21 -0.909 -0.92 -2.16 -0.212 -0.20830340333092 -0.408669709868124 -1.6075 -0.7268 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M15 compound treatment 0.083 0.0718 0.16 0.167 0.156 0.37 -0.212 -0.20830340333092 -0.408669709868124 0.07 0.1221 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M16 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.137 -0.13330340333092 -0.261527475271904 -0.2983 -0.8539 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M17 compound treatment 0.182 0.171 0.39 0.182 0.171 0.4 -0.071 -0.0673034033309196 -0.13204230882723 0.3789 0.6613 3554709 ACon1_001529 COC(=O)c1cc(O)cc(OC)c1Oc2cc(C)cc(O)c2C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M18 compound treatment -0.455 -0.466 -1.05 -0.051 -0.0616 -0.14 -0.244 -0.24030340333092 -0.471450396629178 -0.9625 -0.8292 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M19 compound treatment 0.0 -0.0112 -0.03 -0.4 -0.411 -0.97 -0.094 -0.0903034033309196 -0.177165927436737 -0.6745 -0.6866 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M20 compound treatment 0.267 0.256 0.58 0.1 0.0894 0.21 0.015 0.0186965966690804 0.0366807868431032 0.4756 0.7734 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M21 compound treatment 0.1 0.0888 0.2 0.222 0.211 0.5 0.076 0.0796965966690804 0.156356470981362 0.493 0.8828 3553253 ACon1_001533 CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M22 compound treatment 0.353 0.342 0.77 0.25 0.239 0.56 0.454 0.45769659666908 0.897953333346314 1.2885 0.9832 3559206 ACon1_001534 CC1(C)C(O)CCC2(C)C3CCC4CC3(CC4(O)CO)CCC12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M23 compound treatment 0.5 0.489 1.1 0.364 0.353 0.83 0.047 0.0506965966690804 0.0994614736041572 1.1736 0.848 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 M24 compound treatment 0.273 0.262 0.59 0.4 0.389 0.92 0.467 0.47069659666908 0.923457987342992 1.4028 0.9821 3553939 ACon1_001536 CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N01 compound treatment 0.368 0.357 0.8 0.0 -0.0106 -0.02 0.253 0.25669659666908 0.503612144628443 0.7408 0.7803 1037131 ACon1_001537 Cc1cc(C)c(O)c(c1)C(=O)CC2CC(=O)NC(=O)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N02 compound treatment 0.308 0.297 0.67 0.0 -0.0106 -0.02 -0.197 -0.19330340333092 -0.37924126294888 0.153 0.1988 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N03 compound treatment -0.091 -0.102 -0.23 0.333 0.322 0.76 -0.682 -0.67830340333092 -1.33076104667111 -0.4634 -0.2991 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N04 compound treatment 0.407 0.396 0.89 0.2 0.189 0.45 -0.731 -0.72730340333092 -1.42689397327397 -0.0514 -0.0295 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N05 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 0.149 0.15269659666908 0.299574912655017 0.3809 0.7797 3069522 ACon1_001541 COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N06 compound treatment 0.071 0.0598 0.13 0.24 0.229 0.54 0.094 0.0976965966690804 0.191670607284455 0.5001 0.85 3615112 ACon1_001542 CCCC(O)c1ccc(C)cc1CCCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N07 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.216 0.21969659666908 0.431021975560974 0.3558 0.7407 3615113 ACon1_001543 Cc1cc(C(=O)Oc2c(C)cc(C(=O)O)c(O)c2C)c(O)c(C)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N08 compound treatment 0.389 0.378 0.85 0.111 0.1 0.24 0.257 0.26069659666908 0.511459730473575 0.9234 0.9043 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N09 mock treatment -0.167 -0.178 -0.4 0.111 0.1 0.24 -0.162 -0.15830340333092 -0.310574886803977 -0.2748 -0.4907 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N10 mock treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 0.08 0.0836965966690804 0.164204056826494 0.2167 0.7502 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N11 compound treatment -0.364 -0.375 -0.85 0.182 0.171 0.4 0.107 0.11069659666908 0.217175261281134 -0.13 -0.1352 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N12 compound treatment 0.053 0.0418 0.09 0.111 0.1 0.24 0.088 0.0916965966690804 0.179899228516758 0.2947 0.9459 3615120 ACon1_001546 CCCC[C@H](O)[C@@H]1CC(=CC(=O)O1)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N13 mock treatment -0.737 -0.748 -1.69 0.077 0.0664 0.16 -0.081 -0.0773034033309196 -0.151661273440059 -0.971 -0.571 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N14 mock treatment 0.25 0.239 0.54 0.182 0.171 0.4 -0.097 -0.0933034033309196 -0.183051616820586 0.4379 0.6282 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N15 compound treatment 0.364 0.353 0.8 0.0 -0.0106 -0.02 -0.045 -0.0413034033309196 -0.0810330008338732 0.398 0.4976 3615123 ACon1_001547 COC(=O)c1cccc(O)c1C(=O)c2c(O)cc(C)cc2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N16 compound treatment -0.374 -0.385 -0.87 0.091 0.0804 0.19 -0.009 -0.00530340333091962 -0.0104047282276874 -0.398 -0.4479 3615126 ACon1_001548 COc1ccc(cc1Cl)C(=O)NCCc2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N17 compound treatment -0.8 -0.811 -1.83 0.222 0.211 0.5 -0.509 -0.50530340333092 -0.991352958869157 -1.3408 -0.627 3615128 ACon1_001549 COc1cc(OC)c(cc1OC)c2coc3c4C=CC(C)(C)Oc4c(OC)cc3c2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N18 compound treatment -0.067 -0.0782 -0.18 0.071 0.0604 0.14 -0.203 -0.19930340333092 -0.391012641716578 -0.2454 -0.5432 2259 ACon1_001550 CN1CCc2cc3OCOc3cc2C(=O)Cc4ccc5OCOc5c4C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N19 compound treatment -0.2 -0.211 -0.48 -0.5 -0.511 -1.2 -0.563 -0.55930340333092 -1.09729536777844 -1.6018 -0.945 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N20 compound treatment -0.167 -0.178 -0.4 -0.333 -0.344 -0.81 0.029 0.0326965966690804 0.0641473373010643 -0.6615 -0.7311 3615136 ACon1_001552 CC(O)c1cncc2c(=O)n3CCc4c([nH]c5ccccc45)-c3cc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N21 compound treatment -0.2 -0.211 -0.48 -0.222 -0.233 -0.55 -0.189 -0.18530340333092 -0.363546091258616 -0.8006 -0.9869 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N22 compound treatment -0.182 -0.193 -0.44 0.2 0.189 0.45 -0.048 -0.0443034033309196 -0.086918690217722 -0.0443 -0.0704 3615141 ACon1_001554 C/C=C(/C)\C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)O)C(C)(C)O)C12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N23 compound treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 -0.098 -0.0943034033309196 -0.185013513281869 0.1896 0.3328 3614951 ACon1_001555 Cc1cc(O)c2C(=O)C3=C(C(O)C(O)C(O)C3O)C(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 N24 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.0 0.00369659666908038 0.0072523399238591 -0.0247 -0.684 3615144 ACon1_001556 CO/C=C(/C1CC2N(CCC23C(=O)Nc4ccccc43)CC1C=C)\C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O01 compound treatment -1.0 -1.01 -2.28 -0.75 -0.761 -1.79 -1.107 -1.10330340333092 -2.16456704271635 -3.5987 -0.995 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O02 compound treatment -0.286 -0.297 -0.67 0.357 0.346 0.81 -0.09 -0.0863034033309196 -0.169318341591605 -0.014 -0.0131 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O03 compound treatment 0.25 0.239 0.54 -0.333 -0.344 -0.81 0.086 0.0896965966690804 0.175975435594192 -0.0543 -0.055 1093459 ACon1_001559 COc1cc(CC2COC(=O)C2(O)Cc3ccc(O)c(OC)c3)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O04 compound treatment 0.25 0.239 0.54 0.273 0.262 0.62 0.161 0.16469659666908 0.323117670190412 0.8538 0.9696 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O05 compound treatment 0.462 0.451 1.02 0.5 0.489 1.15 0.477 0.48069659666908 0.943076951955821 1.7959 0.9966 3558913 ACon1_001561 OC(=O)C[C@](O)(Cc1ccc(O)cc1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O06 compound treatment -0.194 -0.205 -0.46 -0.462 -0.473 -1.11 -1.564 -1.56030340333092 -3.06115372552266 -2.6762 -0.8136 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O07 compound treatment -0.429 -0.44 -0.99 -0.083 -0.0936 -0.22 -0.252 -0.24830340333092 -0.487145568319442 -0.9812 -0.8706 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O08 compound treatment -0.083 -0.0942 -0.21 0.083 0.0724 0.17 0.014 0.0176965966690804 0.0347188903818202 -0.0042 -0.0151 3559212 ACon1_001564 CC(C)C(C)(O)C(=O)OCC1=CCN2CCC(O)C21 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O09 compound treatment 0.5 0.489 1.1 -0.083 -0.0936 -0.22 -0.067 -0.0633034033309196 -0.124194722982098 0.4373 0.3869 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O10 compound treatment 0.125 0.114 0.26 0.316 0.305 0.72 0.068 0.0716965966690804 0.140661299291099 0.6442 0.8303 3557334 ACon1_001566 CC(C)(C=C)[C@]12C[C@@H]3N([C@@H]2Nc4ccccc41)C(=O)/C(=C/c5cnc[nH]5)/NC3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O11 mock treatment -0.143 -0.154 -0.35 -0.385 -0.396 -0.93 0.02 0.0236965966690804 0.0464902691495179 -0.7111 -0.715 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O12 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.086 -0.0823034033309196 -0.161470755746474 -0.1221 -0.7389 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O13 compound treatment 0.167 0.156 0.35 0.167 0.156 0.37 0.579 0.58269659666908 1.14319039100668 1.0753 0.8593 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O14 compound treatment 0.267 0.256 0.58 -0.308 -0.319 -0.75 0.173 0.17669659666908 0.346660427725808 0.1004 0.0997 3180421 ACon1_001568 COc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O15 compound treatment -0.091 -0.102 -0.23 0.1 0.0894 0.21 0.399 0.40269659666908 0.790049027975752 0.4446 0.5235 3557322 ACon1_001569 CC/C=C/C=C/1\CO[C@@]2(CC[C@@H](CO)O2)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O16 compound treatment 0.333 0.322 0.73 0.3 0.289 0.68 0.053 0.0566965966690804 0.111232852371855 0.8761 0.8752 3557362 ACon1_001570 CC(=O)c1nc2ccccc2c(=O)[nH]1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O17 compound treatment -0.286 -0.297 -0.67 -0.6 -0.611 -1.44 -0.669 -0.66530340333092 -1.30525639267443 -1.9696 -0.9593 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O18 compound treatment -0.226 -0.237 -0.53 -0.615 -0.626 -1.47 -0.103 -0.0993034033309196 -0.194822995588284 -1.2708 -0.8054 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O19 compound treatment 0.083 0.0718 0.16 -0.091 -0.102 -0.24 -0.163 -0.15930340333092 -0.31253678326526 -0.2249 -0.5287 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O20 compound treatment -0.231 -0.242 -0.55 0.091 0.0804 0.19 0.098 0.10169659666908 0.199518193129587 -0.0907 -0.1485 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O21 compound treatment -0.059 -0.0702 -0.16 -0.417 -0.428 -1.01 0.009 0.0126965966690804 0.0249094080754055 -0.6577 -0.6457 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O22 compound treatment 0.357 0.346 0.78 0.4 0.389 0.92 0.28 0.28369659666908 0.556583349083082 1.3003 0.9811 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O23 compound treatment 0.071 0.0598 0.13 -0.308 -0.319 -0.75 0.137 0.14069659666908 0.276032155119622 -0.1955 -0.2413 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 O24 compound treatment -0.059 -0.0702 -0.16 -0.105 -0.116 -0.27 -0.4 -0.39630340333092 -0.777506244589317 -0.6972 -0.8313 3557395 ACon1_001578 CC1(CO)CC(O)CC2(C)C1CCC3=C2COC3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P01 compound treatment -0.095 -0.106 -0.24 -0.353 -0.364 -0.86 -0.814 -0.81030340333092 -1.58973137956045 -1.5498 -0.8511 1000475 ACon1_001579 O=c1ccc2cc3ccoc3cc2o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P02 compound treatment -0.062 -0.0732 -0.16 -0.074 -0.0846 -0.2 0.263 0.26669659666908 0.523231109241272 0.092 0.1576 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P03 compound treatment -0.214 -0.225 -0.51 -0.187 -0.198 -0.46 -0.388 -0.38430340333092 -0.753963487053921 -0.9967 -0.9763 3553075 ACon1_001581 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C[C@]12C)C(=C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P04 compound treatment 0.2 0.189 0.43 0.286 0.275 0.65 -0.476 -0.47230340333092 -0.92661037564682 0.0848 0.0702 3615165 ACon1_001582 Cc1cc(O)c(C)c2Oc3c(C)c(O)c(O)c(C)c3OC(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P05 compound treatment 0.067 0.0558 0.13 -0.071 -0.0816 -0.19 -0.268 -0.26430340333092 -0.518535911699969 -0.3375 -0.5952 3615168 ACon1_001583 Oc1cccc2C(=O)Nc3ccccc3-c4nc5ccccc5c(=O)n4-c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P06 compound treatment -0.357 -0.368 -0.83 0.0 -0.0106 -0.02 -0.011 -0.00730340333091962 -0.0143285211502532 -0.5018 -0.6043 3615170 ACon1_001584 CC1CC(OC=O)C2C(C)C(CCC2(C)C31CCC4(COC(=O)C4)O3)OC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P07 compound treatment 0.389 0.378 0.85 0.267 0.256 0.6 0.12 0.12369659666908 0.242679915277812 0.9801 0.9147 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P08 compound treatment 0.0 -0.0112 -0.03 -0.143 -0.154 -0.36 -0.387 -0.38330340333092 -0.752001590592638 -0.6573 -0.7875 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P09 compound treatment -0.143 -0.154 -0.35 0.0 -0.0106 -0.02 0.2 0.20369659666908 0.399631632180447 0.0157 0.0296 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P10 compound treatment 0.0 -0.0112 -0.03 -0.286 -0.297 -0.7 0.27 0.27369659666908 0.536964384470253 -0.1073 -0.1219 3615183 ACon1_001588 CC(=O)[C@@]12C[C@@H](CC[C@@]2(C)CC[C@@H]1O)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P11 mock treatment -0.19 -0.201 -0.45 -0.133 -0.144 -0.34 -0.186 -0.18230340333092 -0.357660401874768 -0.6633 -0.9914 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P12 mock treatment -0.333 -0.344 -0.78 -0.357 -0.368 -0.86 -0.215 -0.21130340333092 -0.414555399251973 -1.1865 -0.9619 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P13 compound treatment -1.895 -1.91 -4.3 -2.467 -2.48 -5.83 -1.71 -1.70630340333092 -3.34759060886997 -7.7784 -0.9751 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P14 compound treatment 0.0 -0.0112 -0.03 -0.19 -0.201 -0.47 -0.109 -0.10530340333092 -0.206594374355981 -0.4063 -0.7877 3615189 ACon1_001590 COc1cc(nc(/C=N/O)c1S(=O)C)c2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P15 compound treatment -0.214 -0.225 -0.51 -0.267 -0.278 -0.65 -0.381 -0.37730340333092 -0.740230211824941 -1.0974 -0.9887 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P16 compound treatment -0.214 -0.225 -0.51 -0.187 -0.198 -0.46 -0.071 -0.0673034033309196 -0.13204230882723 -0.6376 -0.9099 3615194 ACon1_001592 CC(C)(C=C)C12CC3N(C2Nc4ccccc41)C(=O)C(Cc5c[nH]cn5)NC3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P17 compound treatment -0.214 -0.225 -0.51 -0.5 -0.511 -1.2 -0.599 -0.59530340333092 -1.16792364038462 -1.6608 -0.9487 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P18 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 -0.09 -0.0863034033309196 -0.169318341591605 -0.0343 -0.1573 3615196 ACon1_001594 COC(=O)C1(CO)C/2CCN(C\C2=C/C)Cc3c1[nH]c4ccccc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P19 compound treatment 0.0 -0.0112 -0.03 -0.071 -0.0816 -0.19 -0.097 -0.0933034033309196 -0.183051616820586 -0.231 -0.8672 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P20 compound treatment 0.105 0.0938 0.21 -0.077 -0.0876 -0.21 0.197 0.20069659666908 0.393745942796598 0.2305 0.4683 2096349 ACon1_001596 COc1cc2CCN(C)C3(Cc4ccc5OCOc5c4C3=O)c2cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P21 compound treatment -0.538 -0.549 -1.24 -0.385 -0.396 -0.93 -0.364 -0.36030340333092 -0.706877971983131 -1.6601 -0.9752 1054272 ACon1_001597 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O)cc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P22 compound treatment -0.071 -0.0822 -0.19 -0.25 -0.261 -0.61 0.009 0.0126965966690804 0.0249094080754055 -0.4465 -0.6967 1874510 ACon1_001598 CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC61CCC(C)CN6 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P23 compound treatment -0.778 -0.789 -1.78 0.214 0.203 0.48 0.169 0.17269659666908 0.338812841880676 -0.5551 -0.2964 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2294 P24 compound treatment -1.5 -1.51 -3.41 -1.429 -1.44 -3.39 -1.331 -1.32730340333092 -2.60403185004373 -5.4253 -0.993 1707947 ACon1_001600 CN1CCc2cc3OCOc3cc2C1C4OC(=O)c5c6OCOc6ccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A01 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 -0.245 -0.24130340333092 -0.473412293090461 -0.2098 -0.4258 3615211 ACon1_001601 COc1cc2CCN(C)C3Cc4ccc(O)c(O)c4-c(c1OC)c32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A02 compound treatment -0.25 -0.261 -0.59 -0.5 -0.511 -1.2 -0.982 -0.97830340333092 -1.91932998505599 -2.1415 -0.9154 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A03 compound treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 0.079 0.0826965966690804 0.162242160365211 0.3901 0.6932 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A04 compound treatment -0.273 -0.284 -0.64 -0.1 -0.111 -0.26 -0.369 -0.36530340333092 -0.716687454289545 -0.9338 -0.9377 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A05 compound treatment 0.182 0.171 0.39 0.182 0.171 0.4 -0.217 -0.21330340333092 -0.418479192174539 0.2135 0.3063 3557487 ACon1_001605 CC1(O)CC2(CC1CCC23)CC(=O)C4C(CO)(CCCC34C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A06 compound treatment 0.083 0.0718 0.16 -0.071 -0.0816 -0.19 -0.187 -0.18330340333092 -0.359622298336051 -0.225 -0.5129 3615219 ACon1_001606 CCCCCC(=O)CC(O)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A07 compound treatment 0.167 0.156 0.35 -0.1 -0.111 -0.26 -0.208 -0.20430340333092 -0.400822124022992 -0.1788 -0.3015 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A08 compound treatment -0.231 -0.242 -0.55 0.0 -0.0106 -0.02 0.224 0.22769659666908 0.446717147251237 -0.0716 -0.1015 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A09 compound treatment -0.455 -0.466 -1.05 0.222 0.211 0.5 -0.077 -0.0733034033309196 -0.143813687594927 -0.4025 -0.3436 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A10 compound treatment 0.615 0.604 1.36 0.273 0.262 0.62 0.353 0.35669659666908 0.699801790756737 1.5463 0.937 3615227 ACon1_001610 C[C@@]12CCC[C@@]3(C)C2[C@@H](C[C@@]4(CO4)[C@]3(O)CCc5ccoc5)OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A11 compound treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 -0.216 -0.21230340333092 -0.416517295713256 0.056 0.0822 1088391 ACon1_001611 CC1=CC(=O)c2c(O)cccc2C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A12 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.104 0.10769659666908 0.211289571897285 0.2115 0.7591 3615231 ACon1_001612 COC(/C=C/C(OC(=O)C)C(C)OC(=O)C)C(O)C1CC=CC(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A13 mock treatment 0.067 0.0558 0.13 -0.077 -0.0876 -0.21 -0.213 -0.20930340333092 -0.410631606329407 -0.2834 -0.5949 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A14 mock treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.116 0.11969659666908 0.23483232943268 0.2147 0.7498 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A15 compound treatment -0.077 -0.0882 -0.2 -0.2 -0.211 -0.5 0.038 0.0416965966690804 0.0818044054526108 -0.3535 -0.6547 3615235 ACon1_001613 OC1Cc2c(O)c3C(C(O)C(Oc3cc2OC1c4ccc(O)c(O)c4)c5ccc(O)c(O)c5)c6ccc(O)cc6O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A16 compound treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 -0.602 -0.59830340333092 -1.17380932976847 -0.9609 -0.7849 3615238 ACon1_001614 CC(C)/C=C/C=C(\C)/CC/C=C(\C)/CCOc1c(O)cc2C(=O)NCc2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A17 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.013 -0.00930340333091962 -0.0182523140728191 0.079 0.4326 3615241 ACon1_001615 C[C@@H]1O[C@@H](OC(=O)c2c(C)coc2C)[C@H](O)[C@H](O)[C@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A18 compound treatment -0.4 -0.411 -0.93 -0.444 -0.455 -1.07 -1.164 -1.16030340333092 -2.27639514100948 -2.4668 -0.9203 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A19 compound treatment -0.083 -0.0942 -0.21 -0.1 -0.111 -0.26 -0.062 -0.0583034033309196 -0.114385240675683 -0.3388 -0.9551 3615250 ACon1_001617 OC1CCC(=O)c2c(O)cccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A20 compound treatment 0.0 -0.0112 -0.03 0.3 0.289 0.68 0.354 0.35769659666908 0.70176368721802 0.7837 0.8013 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A21 compound treatment -0.083 -0.0942 -0.21 -0.222 -0.233 -0.55 -0.256 -0.25230340333092 -0.494993154164573 -0.7242 -0.9433 3615252 ACon1_001619 OC(=O)CCCCCCC/C=C\CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A22 compound treatment 0.385 0.374 0.84 -0.273 -0.284 -0.67 -0.263 -0.25930340333092 -0.508726429393554 -0.1924 -0.1618 1018507 ACon1_001620 Oc1ccc(C=O)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A23 compound treatment -0.75 -0.761 -1.72 -0.3 -0.311 -0.73 -0.955 -0.95130340333092 -1.86635878060135 -2.4899 -0.9438 3615257 ACon1_001621 CC(=O)OC(CCCCc1ccc(O)c(O)c1)CCc2ccc(O)c(O)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 A24 compound treatment 0.455 0.444 1.0 0.3 0.289 0.68 0.306 0.30969659666908 0.607592657076439 1.3215 0.9759 3559182 ACon1_001622 COc1cc(cc(OC)c1O)C2OC[C@@H]3[C@H](OC[C@H]23)c4cc(OC)c(O)c(OC)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B01 compound treatment -0.562 -0.573 -1.29 -0.429 -0.44 -1.03 -0.869 -0.86530340333092 -1.69763568493102 -2.3231 -0.9799 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B02 compound treatment 0.182 0.171 0.39 0.273 0.262 0.62 -0.297 -0.29330340333092 -0.575430909077174 0.2465 0.2657 3615262 ACon1_001624 OCCCCCCCC=C(C(=O)O)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B03 compound treatment 0.091 0.0798 0.18 0.3 0.289 0.68 0.074 0.0776965966690804 0.152432678058797 0.585 0.8119 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B04 compound treatment -0.415 -0.426 -0.96 0.1 0.0894 0.21 0.01 0.0136965966690804 0.0268713045366885 -0.4176 -0.4245 3615266 ACon1_001626 CN1C(=O)c2ccccc2-n3c(nc4ccccc4c3=O)[C@]51O[C@H]5c6ccccc6 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B05 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.291 -0.28730340333092 -0.563659530309476 -0.4728 -0.7758 3615270 ACon1_001627 COc1c(Cc2ccccc2O)c(O)c(Cc3ccccc3O)c(O)c1C(=O)CCc4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B06 compound treatment -0.125 -0.136 -0.31 0.5 0.489 1.15 -0.062 -0.0583034033309196 -0.114385240675683 0.4215 0.3521 3615272 ACon1_001628 CCC(C)CC(C)/C=C\C1OC2=C(C(O)C1O)C(=O)OC2(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B07 compound treatment -0.5 -0.511 -1.15 -0.818 -0.829 -1.95 -1.079 -1.07530340333092 -2.10963394180043 -3.0086 -0.9722 3615275 ACon1_001629 CC(=CCCC(C)(O)C(O)Cc1cc(cc(CC=C(C)C)c1O)C(=O)O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B08 compound treatment 0.333 0.322 0.73 -0.333 -0.344 -0.81 0.318 0.32169659666908 0.631135414611834 0.3165 0.252 3054974 ACon1_001630 COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B09 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.011 0.0146965966690804 0.0288332009979714 0.1062 0.5772 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B10 compound treatment -0.091 -0.102 -0.23 -0.091 -0.102 -0.24 -0.085 -0.0813034033309196 -0.159508859285191 -0.363 -0.9859 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B11 compound treatment -0.083 -0.0942 -0.21 -0.1 -0.111 -0.26 -0.303 -0.29930340333092 -0.587202287844872 -0.6118 -0.9044 3559060 ACon1_001633 COc1cc2OC[C@@H]3Oc4c5C[C@H](Oc5ccc4C(=O)[C@]3(O)c2cc1OC)C(=C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B12 compound treatment -0.25 -0.261 -0.59 -0.3 -0.311 -0.73 -0.792 -0.78830340333092 -1.54656965741223 -1.6546 -0.9147 3076873 ACon1_001634 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c2ccc(O)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B13 mock treatment 0.0 -0.0112 -0.03 0.083 0.0724 0.17 0.092 0.0956965966690804 0.18774681436189 0.1922 0.7545 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B14 mock treatment 0.273 0.262 0.59 0.4 0.389 0.92 -0.072 -0.0683034033309196 -0.134004205288513 0.7923 0.7216 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B15 compound treatment -0.667 -0.678 -1.53 -0.4 -0.411 -0.97 -0.787 -0.78330340333092 -1.53676017510581 -2.3275 -0.9808 3615283 ACon1_001635 COc1cc(oc(=O)c1C)C(C)C=C(C)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B16 compound treatment -0.344 -0.355 -0.8 0.0 -0.0106 -0.02 0.086 0.0896965966690804 0.175975435594192 -0.375 -0.4573 3615285 ACon1_001636 OC(=O)c1cc(O)c(O)c(O)c1c2c(O)c(O)c3oc(=O)c4cc(O)c(O)c5oc(=O)c2c3c45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B17 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.067 0.0706965966690804 0.138699402829816 0.0512 0.3574 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B18 compound treatment -0.118 -0.129 -0.29 -0.118 -0.129 -0.3 -0.188 -0.18430340333092 -0.361584194797334 -0.5515 -0.9953 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B19 compound treatment 0.111 0.0998 0.23 0.0 -0.0106 -0.02 0.159 0.16269659666908 0.319193877267846 0.2998 0.7662 3615295 ACon1_001639 COc1cc2c(cc1O)C(=O)CC3C(C)(C)C(=O)CCC32C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B20 compound treatment -1.364 -1.38 -3.1 0.111 0.1 0.24 -0.062 -0.0583034033309196 -0.114385240675683 -1.7193 -0.5527 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B21 compound treatment -0.2 -0.211 -0.48 -0.333 -0.344 -0.81 -0.036 -0.0323034033309196 -0.0633759326823267 -0.7781 -0.8276 3615299 ACon1_001641 COC1(C)C(O)C(=O)C(=C(Oc2cc(C)cc(O)c2C)C1=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B22 compound treatment -0.455 -0.466 -1.05 0.267 0.256 0.6 -0.029 -0.0253034033309196 -0.0496426574533461 -0.2871 -0.2367 3615301 ACon1_001642 COc1cc(/C=C/COC2OC(CO)C(O)C(O)C2O)cc3C(CO)C(Oc31)c4ccc(OC)c(OC)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B23 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 0.036 0.0396965966690804 0.0778806125300449 -0.2556 -0.509 3615306 ACon1_001643 COc1cc2oc(cc(=O)c2c(OC)c1OC)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 B24 compound treatment 0.25 0.239 0.54 0.1 0.0894 0.21 0.191 0.19469659666908 0.381974564028901 0.6528 0.9423 3558267 ACon1_001644 C[C@@]12CC[C@@H](O)C(=C)C2C[C@@H](CC1)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C01 compound treatment -0.077 -0.0882 -0.2 0.286 0.275 0.65 0.035 0.0386965966690804 0.075918716068762 0.3032 0.4445 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C02 compound treatment 0.214 0.203 0.46 0.077 0.0664 0.16 0.078 0.0816965966690804 0.160280263903928 0.4467 0.8775 3615312 ACon1_001646 OCC1OC(OCC2OC(OC(CCc3ccccc3)CC(=O)CCc4ccccc4)C(O)C(O)C2O)C(O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C03 compound treatment 0.273 0.262 0.59 0.125 0.114 0.27 0.288 0.29169659666908 0.572278520773346 0.8265 0.9555 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C04 compound treatment -0.167 -0.178 -0.4 -0.3 -0.311 -0.73 -0.8 -0.79630340333092 -1.56226482910249 -1.5557 -0.8785 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C05 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 -0.253 -0.24930340333092 -0.489107464780725 -0.1109 -0.1892 3553387 ACon1_001649 CC(=O)OC1CC2C(C=C1C)C(C(CC2(C)O)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C06 compound treatment -0.231 -0.242 -0.55 0.308 0.297 0.7 0.2 0.20369659666908 0.399631632180447 0.3195 0.3283 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C07 compound treatment 0.0 -0.0112 -0.03 -0.091 -0.102 -0.24 -0.053 -0.0493034033309196 -0.0967281725241367 -0.2084 -0.8044 3558295 ACon1_001651 CC(C)c1cc2CCC3C(C)(C)C[C@H](O)C[C@]3(C)c2cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C08 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.264 0.26769659666908 0.525193005702555 0.2743 0.5211 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C09 compound treatment 0.353 0.342 0.77 0.0 -0.0106 -0.02 0.011 0.0146965966690804 0.0288332009979714 0.4471 0.5796 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C10 compound treatment 0.0 -0.0112 -0.03 -0.062 -0.0726 -0.17 0.057 0.0606965966690804 0.119080438216987 -0.0444 -0.2116 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C11 mock treatment -0.143 -0.154 -0.35 -0.538 -0.549 -1.29 0.009 0.0126965966690804 0.0249094080754055 -0.9313 -0.6967 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C12 mock treatment 0.167 0.156 0.35 0.25 0.239 0.56 -0.233 -0.22930340333092 -0.449869535555066 0.2682 0.3345 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C13 compound treatment -0.308 -0.319 -0.72 -0.929 -0.94 -2.21 -0.35 -0.34630340333092 -0.67941142152517 -2.0838 -0.8604 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C14 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 -0.442 -0.43830340333092 -0.8599058959632 -0.4174 -0.4768 3615331 ACon1_001656 CCCCCCCCC/C=C/CCCCC(=O)C1C(=O)CCC(O)C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C15 mock treatment 0.083 0.0718 0.16 0.077 0.0664 0.16 -0.118 -0.11430340333092 -0.224251442507528 0.0542 0.1707 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C16 mock treatment -0.833 -0.844 -1.9 0.091 0.0804 0.19 -0.105 -0.10130340333092 -0.19874678851085 -1.1041 -0.5743 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C17 compound treatment -0.333 -0.344 -0.78 -0.727 -0.738 -1.74 -1.166 -1.16230340333092 -2.28031893393205 -2.7662 -0.9318 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C18 compound treatment -0.462 -0.473 -1.07 -0.357 -0.368 -0.86 -0.481 -0.47730340333092 -0.936419857953235 -1.6557 -0.9962 3615339 ACon1_001658 CC(C)/C=C/C=C(\C)/CCC\C(=C\COc1c(O)cc2C(=O)NCc2c1O)\C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C19 compound treatment -0.167 -0.178 -0.4 -0.182 -0.193 -0.45 -0.357 -0.35330340333092 -0.69314469675415 -0.8936 -0.971 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C20 compound treatment -0.417 -0.428 -0.97 -0.333 -0.344 -0.81 -0.134 -0.13030340333092 -0.255641785888055 -1.1715 -0.912 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C21 compound treatment 0.077 0.0658 0.15 -0.308 -0.319 -0.75 0.253 0.25669659666908 0.503612144628443 -0.0563 -0.0615 3558893 ACon1_001661 Oc1ccc(CCNC(=O)/C=C/c2ccc(O)c(O)c2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C22 compound treatment 0.133 0.122 0.27 0.235 0.224 0.53 0.082 0.0856965966690804 0.16812784974906 0.5604 0.9063 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C23 compound treatment 0.0 -0.0112 -0.03 -0.462 -0.473 -1.11 0.045 0.0486965966690804 0.0955376806815914 -0.6012 -0.5387 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 C24 compound treatment -0.4 -0.411 -0.93 -0.25 -0.261 -0.61 -0.644 -0.64030340333092 -1.25620898114235 -1.6143 -0.9625 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D01 compound treatment -0.611 -0.622 -1.4 -1.0 -1.01 -2.38 0.236 0.23969659666908 0.470259904786633 -1.9108 -0.6824 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D02 compound treatment 0.133 0.122 0.27 -0.187 -0.198 -0.46 1.566 1.56969659666908 2.42663057148527 1.2912 0.5194 3615355 ACon1_001666 O[C@@H]1CC(=O)c2cccc(O)c2[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D03 compound treatment -1.5 -1.51 -3.41 -1.444 -1.45 -3.42 -1.488 -1.48430340333092 -2.91204959446515 -5.6235 -0.9974 3615359 ACon1_001667 OCCCCC/C=C\C/C=C\C(O)CC1CCC(CC(=O)O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D04 compound treatment -0.214 -0.225 -0.51 0.2 0.189 0.45 -0.163 -0.15930340333092 -0.31253678326526 -0.2162 -0.2905 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D05 compound treatment -0.143 -0.154 -0.35 -0.286 -0.297 -0.7 -0.36 -0.35630340333092 -0.699030386137999 -1.007 -0.9618 3615365 ACon1_001669 Cc1cc(O)c2c(=O)c3c(cc(O)cc3oc2c1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D06 compound treatment 0.067 0.0558 0.13 0.0 -0.0106 -0.02 -0.223 -0.21930340333092 -0.430250570942236 -0.1901 -0.4235 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D07 compound treatment -0.357 -0.368 -0.83 -0.462 -0.473 -1.11 -0.474 -0.47030340333092 -0.922686582724254 -1.6537 -0.9925 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D08 compound treatment 0.133 0.122 0.27 0.0 -0.0106 -0.02 0.141 0.14469659666908 0.283879740964753 0.3081 0.7785 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D09 compound treatment -0.571 -0.582 -1.31 -0.462 -0.473 -1.11 -0.395 -0.39130340333092 -0.767696762282902 -1.8427 -0.9784 3615375 ACon1_001673 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D10 compound treatment -2.187 -2.2 -4.95 -1.35 -1.36 -3.2 -2.605 -2.60130340333092 -5.1034879417182 -7.6551 -0.9814 3559785 ACon1_001674 COc1ccc(cc1)C2CC(=O)c3c(O)c(CC=C(C)C)c(O)cc3O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D11 mock treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 0.183 0.18669659666908 0.366279392338637 0.275 0.703 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D12 mock treatment -0.143 -0.154 -0.35 -0.067 -0.0776 -0.18 -0.217 -0.21330340333092 -0.418479192174539 -0.5476 -0.9544 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D13 compound treatment -0.222 -0.233 -0.53 -1.25 -1.26 -2.97 0.682 0.68569659666908 1.34526572651882 -1.2389 -0.3756 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D14 compound treatment -0.867 -0.878 -1.98 -1.278 -1.29 -3.03 -0.853 -0.84930340333092 -1.66624534155049 -3.855 -0.9673 3615378 ACon1_001676 CCCCCCc1cc(O)c(C)c(OC(=O)C)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D15 mock treatment -0.958 -0.969 -2.18 -1.667 -1.68 -3.95 -0.375 -0.37130340333092 -0.728458833057243 -3.9603 -0.8667 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D16 mock treatment -0.812 -0.823 -1.86 -0.286 -0.297 -0.7 -0.448 -0.44430340333092 -0.871677274730898 -1.9773 -0.9131 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D17 compound treatment 0.0 -0.0112 -0.03 -0.25 -0.261 -0.61 -0.282 -0.27830340333092 -0.54600246215793 -0.6837 -0.8325 3615380 ACon1_001677 COc1cc(oc(=O)c1C)C(C)CC(C)(O)CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D18 compound treatment -0.533 -0.544 -1.23 -0.357 -0.368 -0.86 -0.721 -0.71730340333092 -1.40727500866114 -2.0199 -0.9818 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D19 compound treatment 0.357 0.346 0.78 -0.154 -0.165 -0.39 -0.394 -0.39030340333092 -0.765734865821619 -0.2156 -0.186 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D20 compound treatment -1.353 -1.36 -3.07 -1.267 -1.28 -3.01 -0.579 -0.57530340333092 -1.12868571115896 -4.1622 -0.9363 3615386 ACon1_001680 COc1ccc(/C=C/c2cc(OC)cc(O)c2CC=C(C)C)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D21 compound treatment -1.385 -1.4 -3.15 -1.462 -1.47 -3.46 -1.083 -1.07930340333092 -2.11748152764556 -5.0395 -0.981 3615390 ACon1_001681 CC/C=C\CC/1C(=O)C=C\C1=C\CCCCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D22 compound treatment 0.167 0.156 0.35 0.421 0.41 0.97 0.138 0.14169659666908 0.277994051580905 0.9207 0.8651 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D23 compound treatment 0.0 -0.0112 -0.03 -0.154 -0.165 -0.39 -0.223 -0.21930340333092 -0.430250570942236 -0.4865 -0.8397 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 D24 compound treatment 0.067 0.0558 0.13 0.25 0.239 0.56 0.09 0.0936965966690804 0.183823021439324 0.504 0.8321 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E01 mock treatment 0.133 0.122 0.27 0.0 -0.0106 -0.02 0.029 0.0326965966690804 0.0641473373010643 0.1812 0.6401 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E02 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.007 0.0106965966690804 0.0209856151528397 -0.0168 -0.4081 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E03 compound treatment -0.364 -0.375 -0.85 -0.3 -0.311 -0.73 -0.613 -0.60930340333092 -1.19539019084258 -1.6002 -0.9779 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E04 compound treatment -0.182 -0.193 -0.44 -0.111 -0.122 -0.29 -0.409 -0.40530340333092 -0.795163312740863 -0.8756 -0.9211 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E05 compound treatment 0.182 0.171 0.39 0.3 0.289 0.68 0.313 0.31669659666908 0.621325932305419 0.9741 0.9752 3557658 ACon1_001687 COc1c(oc2cc(O)cc(O)c2c1=O)c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E06 compound treatment -0.286 -0.297 -0.67 -0.15 -0.161 -0.38 -0.34 -0.33630340333092 -0.65979245691234 -0.9858 -0.9729 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E07 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 -0.148 -0.14430340333092 -0.283108336346016 -0.0844 -0.2579 3552666 ACon1_001689 C[C@@H]1C[C@H]2OCC3=CCC[C@@H]([C@@]23CO)[C@]1(CC(O)c4ccoc4)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E08 compound treatment -1.154 -1.17 -2.63 0.3 0.289 0.68 0.1 0.10369659666908 0.203441986052153 -1.0058 -0.3697 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E09 mock treatment 0.154 0.143 0.32 0.1 0.0894 0.21 0.069 0.0726965966690804 0.142623195752382 0.3897 0.95 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E10 mock treatment -0.4 -0.411 -0.93 0.0 -0.0106 -0.02 0.051 0.0546965966690804 0.107309059449289 -0.4875 -0.5223 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E11 compound treatment 0.25 0.239 0.54 0.4 0.389 0.92 0.392 0.39569659666908 0.776315752746771 1.2879 0.9787 3615414 ACon1_001691 CC(C)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E12 compound treatment 0.25 0.239 0.54 0.4 0.389 0.92 0.309 0.31269659666908 0.613478346460287 1.1939 0.9731 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E13 compound treatment 0.188 0.177 0.4 0.5 0.489 1.15 -0.101 -0.0973034033309196 -0.190899202665718 0.7846 0.6362 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E14 compound treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 -0.057 -0.0533034033309196 -0.104575758369268 -0.202 -0.8245 3615420 ACon1_001694 CC1CCC2(C)C(CC(O)C(O)C2(O)CO)C1(C)CCc3ccoc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E15 compound treatment -0.462 -0.473 -1.07 -0.462 -0.473 -1.11 -0.64 -0.63630340333092 -1.24836139529722 -1.9784 -0.9977 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E16 compound treatment -0.357 -0.368 -0.83 -0.357 -0.368 -0.86 -0.5 -0.49630340333092 -0.973695890717611 -1.5405 -0.9976 3615425 ACon1_001696 CCCCCC[C@H](O)/C=C/CC1=C(O)CC[C@H](O)C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E17 mock treatment 0.167 0.156 0.35 0.533 0.522 1.23 0.178 0.18169659666908 0.356469910032222 1.1181 0.8426 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E18 mock treatment 0.25 0.239 0.54 0.2 0.189 0.45 -0.126 -0.12230340333092 -0.239946614197791 0.4295 0.5813 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E19 compound treatment 0.5 0.489 1.1 -0.167 -0.178 -0.42 0.06 0.0636965966690804 0.124966127600835 0.4671 0.3942 3558102 ACon1_001697 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E20 compound treatment 0.059 0.0478 0.11 0.182 0.171 0.4 0.01 0.0136965966690804 0.0268713045366885 0.3106 0.7425 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E21 compound treatment 0.25 0.239 0.54 -0.091 -0.102 -0.24 0.107 0.11069659666908 0.217175261281134 0.2982 0.4751 3615429 ACon1_001699 OC(CCc1ccc(O)c(O)c1)CC(=O)CCc2ccc(O)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E22 compound treatment 0.357 0.346 0.78 0.067 0.0564 0.13 -0.025 -0.0213034033309196 -0.0417950716082144 0.5025 0.6347 3559178 ACon1_001700 CC1(CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21)OC(=O)/C=C/c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E23 compound treatment 0.071 0.0598 0.13 0.083 0.0724 0.17 0.166 0.16969659666908 0.332927152496827 0.3684 0.9267 3615432 ACon1_001701 CC(=O)NC(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 E24 compound treatment 0.0 -0.0112 -0.03 -0.308 -0.319 -0.75 -0.024 -0.0203034033309196 -0.0398331751469314 -0.4702 -0.6262 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F01 mock treatment -0.8 -0.811 -1.83 0.077 0.0664 0.16 0.051 0.0546965966690804 0.107309059449289 -0.9035 -0.4915 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F02 mock treatment 0.154 0.143 0.32 0.273 0.262 0.62 -0.003 6.9659666908038E-4 0.00136665054001028 0.5431 0.78 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F03 compound treatment 0.25 0.239 0.54 0.333 0.322 0.76 0.323 0.32669659666908 0.640944896918249 1.1188 0.9904 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F04 compound treatment -0.243 -0.254 -0.57 0.0 -0.0106 -0.02 -0.153 -0.14930340333092 -0.292917818652431 -0.5143 -0.7986 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F05 compound treatment 0.1 0.0888 0.2 0.1 0.0894 0.21 0.188 0.19169659666908 0.376088874645052 0.4542 0.9558 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F06 compound treatment -0.043 -0.0542 -0.12 -0.278 -0.289 -0.68 -0.27 -0.26630340333092 -0.522459704622535 -0.7641 -0.883 3554104 ACon1_001706 CCC(C)(NC(=O)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)N)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F07 compound treatment 0.111 0.0998 0.23 0.0 -0.0106 -0.02 0.212 0.21569659666908 0.423174389715842 0.3599 0.7498 3615443 ACon1_001707 COc1cc(O)c2c(=O)oc(/C=C/C(=O)O)cc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F08 compound treatment 0.083 0.0718 0.16 0.1 0.0894 0.21 -0.147 -0.14330340333092 -0.281146439884733 0.0526 0.136 3559796 ACon1_001708 CC(=O)OC1CCC2(C)C(CC[C@@H]3[C@@H]2CCC4(C)C(CCC34O)C5=CC(=O)OC5)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F09 mock treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 0.083 0.0866965966690804 0.170089746210343 0.22 0.7531 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F10 mock treatment 0.5 0.489 1.1 0.188 0.177 0.42 -0.237 -0.23330340333092 -0.457717121400197 0.6129 0.4848 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F11 compound treatment 0.154 0.143 0.32 0.2 0.189 0.45 0.134 0.13769659666908 0.270146465735773 0.5991 0.9781 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F12 compound treatment -0.308 -0.319 -0.72 -0.4 -0.411 -0.97 -1.144 -1.14030340333092 -2.23715721178382 -2.2646 -0.8913 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F13 compound treatment -0.143 -0.154 -0.35 0.071 0.0604 0.14 -0.2 -0.19630340333092 -0.385126952332729 -0.3409 -0.6339 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F14 compound treatment -0.615 -0.626 -1.41 -0.182 -0.193 -0.45 -0.289 -0.28530340333092 -0.55973573738691 -1.3996 -0.8833 3615454 ACon1_001712 CC1CCC2C(C)(C)CCCC2(C)C1(O)C/C=C(\CCOC(=O)C)/C=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F15 compound treatment -0.333 -0.344 -0.78 -0.636 -0.647 -1.52 -0.204 -0.20030340333092 -0.39297453817786 -1.553 -0.8863 3615457 ACon1_001713 CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F16 compound treatment -0.091 -0.102 -0.23 -0.111 -0.122 -0.29 0.059 0.0626965966690804 0.123004231139553 -0.2271 -0.5864 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F17 mock treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.129 -0.12530340333092 -0.24583230358164 -0.0524 -0.1715 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F18 mock treatment 0.167 0.156 0.35 -0.167 -0.178 -0.42 0.078 0.0816965966690804 0.160280263903928 0.0541 0.0952 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F19 compound treatment -0.5 -0.511 -1.15 0.0 -0.0106 -0.02 -0.025 -0.0213034033309196 -0.0417950716082144 -0.7037 -0.6102 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F20 compound treatment -0.083 -0.0942 -0.21 -0.2 -0.211 -0.5 -0.279 -0.27530340333092 -0.540116772774081 -0.7204 -0.9442 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F21 compound treatment -0.923 -0.934 -2.11 0.1 0.0894 0.21 -0.128 -0.12430340333092 -0.243870407120357 -1.2351 -0.5798 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F22 compound treatment 0.2 0.189 0.43 -0.091 -0.102 -0.24 -0.208 -0.20430340333092 -0.400822124022992 -0.1237 -0.1958 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F23 compound treatment -0.75 -0.761 -1.72 -0.4 -0.411 -0.97 -0.79 -0.78630340333092 -1.54264586448966 -2.4389 -0.9751 3615473 ACon1_001719 CCCCCCCCC#CC#C/C=C/CCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 F24 compound treatment -0.273 -0.284 -0.64 -0.222 -0.233 -0.55 0.008 0.0116965966690804 0.0229475116141226 -0.6725 -0.798 3615477 ACon1_001720 COc1cc(nc(/C=N/O)c1SC)c2ccccn2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G01 compound treatment 0.0 -0.0112 -0.03 -0.286 -0.297 -0.7 0.022 0.0256965966690804 0.0504140620720838 -0.3883 -0.5547 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G02 compound treatment 0.467 0.456 1.03 0.5 0.489 1.15 0.061 0.0646965966690804 0.126928024062118 1.3312 0.8598 3615484 ACon1_001722 CC1OC(Oc2ccc(cc2)c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)C(O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G03 mock treatment 0.077 0.0658 0.15 -0.583 -0.594 -1.4 -0.164 -0.16030340333092 -0.314498679726543 -0.9021 -0.6269 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G04 mock treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 -0.092 -0.0883034033309196 -0.173242134514171 0.1183 0.269 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G05 compound treatment 0.083 0.0718 0.16 -0.091 -0.102 -0.24 -0.419 -0.41530340333092 -0.814782277353692 -0.5149 -0.5957 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G06 compound treatment -0.643 -0.654 -1.47 -0.4 -0.411 -0.97 -0.418 -0.41430340333092 -0.812820380892409 -1.8783 -0.9676 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G07 compound treatment -0.077 -0.0882 -0.2 -0.231 -0.242 -0.57 -0.17 -0.16630340333092 -0.326270058494241 -0.6312 -0.9218 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G08 compound treatment 0.083 0.0718 0.16 0.308 0.297 0.7 0.167 0.17069659666908 0.33488904895811 0.6908 0.8717 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G09 compound treatment -0.538 -0.549 -1.24 0.0 -0.0106 -0.02 -0.061 -0.0573034033309196 -0.1124233442144 -0.794 -0.6386 3559858 ACon1_001727 CCCCC[C@H](O)[C@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G10 compound treatment 0.0 -0.0112 -0.03 0.067 0.0564 0.13 -0.004 -3.0340333091962E-4 -5.95245921272659E-4 0.0617 0.457 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G11 compound treatment -0.571 -0.582 -1.31 -0.615 -0.626 -1.47 -0.542 -0.53830340333092 -1.05609554209149 -2.217 -0.9912 3557471 ACon1_001729 COC(=O)c1cccc2oc3cc(C)cc(O)c3c(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G12 compound treatment -0.375 -0.386 -0.87 0.0 -0.0106 -0.02 -0.307 -0.30330340333092 -0.595049873690003 -0.8605 -0.8159 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G13 compound treatment -0.733 -0.744 -1.68 -1.214 -1.22 -2.88 -2.772 -2.76830340333092 -5.43112465075245 -5.7673 -0.905 3615503 ACon1_001731 CCCCCCCCCCCCCCCC(=O)CCO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G14 compound treatment 0.385 0.374 0.84 0.167 0.156 0.37 0.18 0.18369659666908 0.360393702954788 0.907 0.9184 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G15 compound treatment 0.231 0.22 0.5 -0.1 -0.111 -0.26 0.027 0.0306965966690804 0.0602235443784985 0.1707 0.3032 3615506 ACon1_001733 Cc1ccc(c(O)c1)C(O)(CO)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G16 compound treatment -0.274 -0.285 -0.64 -0.455 -0.466 -1.1 -1.282 -1.27830340333092 -2.50789892344087 -2.4514 -0.872 3615508 ACon1_001734 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(O)c2)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G17 compound treatment 0.273 0.262 0.59 0.3 0.289 0.68 0.294 0.29769659666908 0.584049899541043 1.071 0.9974 3615509 ACon1_001735 COc1cccc2C(=O)c3c(C(O)c12)c(SCC(NC(=O)C)C(=O)O)cc4C(O)C(C)CC(=O)c43 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G18 compound treatment 0.0 -0.0112 -0.03 0.125 0.114 0.27 0.171 0.17469659666908 0.342736634803242 0.3387 0.776 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G19 mock treatment -0.111 -0.122 -0.28 -0.1 -0.111 -0.26 0.156 0.15969659666908 0.313308187883998 -0.1283 -0.261 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G20 mock treatment 0.25 0.239 0.54 0.111 0.1 0.24 -0.11 -0.10630340333092 -0.208556270817264 0.3268 0.5239 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G21 compound treatment 0.182 0.171 0.39 0.111 0.1 0.24 0.18 0.18369659666908 0.360393702954788 0.5668 0.9808 2106469 ACon1_001737 COc1ccc2ccc(=O)oc2c1C(O)C(O)C(=C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G22 compound treatment -0.059 -0.0702 -0.16 0.714 0.703 1.65 0.246 0.24969659666908 0.489878869399462 1.1469 0.6618 3615514 ACon1_001738 COC1=CC(=O)OC1C(O)C(O)C(OC(=O)C)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G23 compound treatment -0.2 -0.211 -0.48 0.182 0.171 0.4 -0.008 -0.00430340333091962 -0.00844283176640442 -0.0469 -0.0751 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 G24 compound treatment 0.083 0.0718 0.16 0.1 0.0894 0.21 0.185 0.18869659666908 0.370203185261203 0.4287 0.941 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H01 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 0.039 0.0426965966690804 0.0837663019138937 -0.1164 -0.424 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H02 compound treatment -0.5 -0.511 -1.15 -0.25 -0.261 -0.61 1.086 1.08969659666908 2.05325514382699 0.1663 0.0684 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H03 mock treatment -0.034 -0.0452 -0.1 0.0 -0.0106 -0.02 0.37 0.37369659666908 0.733154030598547 0.3501 0.4728 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H04 mock treatment -0.2 -0.211 -0.48 -0.125 -0.136 -0.32 -0.224 -0.22030340333092 -0.432212467403519 -0.7085 -0.9872 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H05 compound treatment -0.667 -0.678 -1.53 -0.647 -0.658 -1.55 -0.534 -0.53030340333092 -1.04040037040123 -2.3764 -0.9857 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H06 compound treatment -0.2 -0.211 -0.48 -0.647 -0.658 -1.55 -0.412 -0.40830340333092 -0.801049002124712 -1.6304 -0.9028 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H07 compound treatment -0.571 -0.582 -1.31 -0.769 -0.78 -1.83 -0.989 -0.98530340333092 -1.93306326028497 -2.9325 -0.9873 2060370 ACon1_001745 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5c(OC)cc4c3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H08 compound treatment 0.133 0.122 0.27 0.333 0.322 0.76 0.064 0.0676965966690804 0.132813713445967 0.6731 0.8234 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H09 compound treatment 0.0 -0.0112 -0.03 -0.154 -0.165 -0.39 0.176 0.17969659666908 0.352546117109656 -0.0345 -0.0659 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H10 compound treatment 0.143 0.132 0.3 -0.789 -0.8 -1.88 0.434 0.43769659666908 0.858715404120655 -0.4187 -0.2004 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H11 compound treatment -0.714 -0.725 -1.63 -1.071 -1.08 -2.54 -1.057 -1.05330340333092 -2.06647221965221 -3.6058 -0.9844 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H12 compound treatment -0.067 -0.0782 -0.18 -0.067 -0.0776 -0.18 0.067 0.0706965966690804 0.138699402829816 -0.127 -0.4393 3615541 ACon1_001750 CCCC1=CC(=O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H13 compound treatment 0.0 -0.0112 -0.03 -0.231 -0.242 -0.57 -0.158 -0.15430340333092 -0.302727300958845 -0.5174 -0.803 3558466 ACon1_001751 O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H14 compound treatment -1.071 -1.08 -2.44 -0.222 -0.233 -0.55 0.229 0.23269659666908 0.456526629557652 -1.4606 -0.5748 3615544 ACon1_001752 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@]41CCC5(COC(O)C5)O4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H15 compound treatment 0.077 0.0658 0.15 0.133 0.122 0.29 0.047 0.0506965966690804 0.0994614736041572 0.3094 0.9129 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H16 compound treatment -0.643 -0.654 -1.47 -0.385 -0.396 -0.93 -1.469 -1.46530340333092 -2.87477356170078 -3.0484 -0.9066 3615551 ACon1_001754 COc1cc2C[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)C)c4cc5OCOc5cc4-c2c(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H17 compound treatment 0.0 -0.0112 -0.03 -0.083 -0.0936 -0.22 -0.436 -0.43230340333092 -0.848134517195502 -0.6313 -0.7202 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H18 compound treatment 0.063 0.0518 0.12 -0.158 -0.169 -0.4 0.191 0.19469659666908 0.381974564028901 0.059 0.1048 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H19 mock treatment 0.167 0.156 0.35 -0.083 -0.0936 -0.22 -0.042 -0.0383034033309196 -0.0751473114500244 0.0323 0.0767 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H20 mock treatment -0.077 -0.0882 -0.2 -0.083 -0.0936 -0.22 0.118 0.12169659666908 0.238756122355246 -0.104 -0.2732 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H21 compound treatment -0.429 -0.44 -0.99 -0.667 -0.678 -1.59 -2.15 -2.14630340333092 -4.21082505183446 -3.9242 -0.8512 3615562 ACon1_001757 CC1CCC2C(C)(C=O)C(O)CCC2(C)C1CC/C(=C\C(=O)O)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H22 compound treatment -0.286 -0.297 -0.67 0.0 -0.0106 -0.02 -0.265 -0.26130340333092 -0.51265022231612 -0.6971 -0.8261 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H23 compound treatment -0.5 -0.511 -1.15 -0.308 -0.319 -0.75 -0.648 -0.64430340333092 -1.26405656698749 -1.8277 -0.9788 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 H24 compound treatment -0.333 -0.344 -0.78 -1.0 -1.01 -2.38 -0.179 -0.17530340333092 -0.343927126645787 -2.019 -0.7998 1055133 ACon1_001760 COc1ccc2C(OC(=O)c2c1OC)C3N(C)CCc4cc5OCOc5c(OC)c34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I01 compound treatment 0.65 0.639 1.44 0.462 0.451 1.06 0.48 0.48369659666908 0.94896264133967 1.9924 0.9837 3615574 ACon1_001761 CNC1CCC23CC34CCC5(C)C(C(C)N(C)C(=O)C)C(O)CC5(C)C4CCC2C1=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I02 compound treatment 0.0 -0.0112 -0.03 -0.25 -0.261 -0.61 -0.311 -0.30730340333092 -0.602897459535135 -0.7165 -0.833 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I03 compound treatment 0.077 0.0658 0.15 0.167 0.156 0.37 -0.071 -0.0673034033309196 -0.13204230882723 0.2219 0.5306 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I04 compound treatment 0.083 0.0718 0.16 0.1 0.0894 0.21 0.259 0.26269659666908 0.51538352339614 0.5125 0.884 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I05 mock treatment 0.25 0.239 0.54 0.214 0.203 0.48 0.118 0.12169659666908 0.238756122355246 0.7249 0.9554 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I06 mock treatment -0.067 -0.0782 -0.18 0.167 0.156 0.37 -0.278 -0.27430340333092 -0.538154876312798 -0.2 -0.2961 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I07 compound treatment -0.286 -0.297 -0.67 -0.167 -0.178 -0.42 -0.188 -0.18430340333092 -0.361584194797334 -0.8367 -0.9636 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I08 compound treatment 0.313 0.302 0.68 0.182 0.171 0.4 -0.189 -0.18530340333092 -0.363546091258616 0.4157 0.4776 3615588 ACon1_001766 C[C@H]1[C@H](O)C=CC2=CC(=O)[C@@](O)(C[C@]12C)C(=C)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I09 compound treatment -0.231 -0.242 -0.55 -0.545 -0.556 -1.31 -0.705 -0.70130340333092 -1.37588466528061 -1.8641 -0.944 3554244 ACon1_001767 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I10 compound treatment -1.059 -1.07 -2.41 -1.25 -1.26 -2.97 -1.187 -1.18330340333092 -2.32151875961899 -4.4452 -0.9939 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I11 compound treatment 0.063 0.0518 0.12 0.0 -0.0106 -0.02 -0.207 -0.20330340333092 -0.398860227561709 -0.1772 -0.4256 3555007 ACon1_001769 COc1cc(OC)c2c(O)c3C(=O)CC(C)(O)Oc3cc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I12 compound treatment 0.333 0.322 0.73 0.308 0.297 0.7 0.481 0.48469659666908 0.950924537800953 1.3718 0.99 3615597 ACon1_001770 COC1OC(=O)C(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43CO4)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I13 compound treatment 0.375 0.364 0.82 0.154 0.143 0.34 -0.288 -0.28430340333092 -0.557773840925627 0.3462 0.3305 3615600 ACon1_001771 COc1ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I14 compound treatment -0.071 -0.0822 -0.19 -0.333 -0.344 -0.81 -0.305 -0.30130340333092 -0.591126080767437 -0.9149 -0.8984 3615602 ACon1_001772 COc1cc(O)c-2c(CCc3cc(O)c(OC)cc32)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I15 compound treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 -0.459 -0.45530340333092 -0.89325813580501 -0.6448 -0.7044 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I16 compound treatment 0.167 0.156 0.35 0.4 0.389 0.92 0.082 0.0856965966690804 0.16812784974906 0.8288 0.8326 3615608 ACon1_001774 CC1(C)C2CC[C@]3(C[C@H]4CC[C@H]3[C@@]52CC[C@@]1(O)OC5)CC4(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I17 compound treatment 0.167 0.156 0.35 0.091 0.0804 0.19 0.379 0.38269659666908 0.750811098750093 0.7455 0.8768 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I18 compound treatment 0.125 0.114 0.26 0.083 0.0724 0.17 -0.328 -0.32430340333092 -0.636249699376945 -0.1208 -0.171 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I19 compound treatment 0.333 0.322 0.73 0.417 0.406 0.96 0.149 0.15269659666908 0.299574912655017 1.1438 0.9247 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I20 compound treatment -0.062 -0.0732 -0.16 -0.455 -0.466 -1.1 -0.101 -0.0973034033309196 -0.190899202665718 -0.8378 -0.7454 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I21 mock treatment -0.231 -0.242 -0.55 0.0 -0.0106 -0.02 -0.125 -0.12130340333092 -0.237984717736508 -0.4669 -0.7834 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I22 mock treatment 0.071 0.0598 0.13 -0.214 -0.225 -0.53 -0.024 -0.0203034033309196 -0.0398331751469314 -0.2502 -0.4576 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I23 compound treatment 0.267 0.256 0.58 0.154 0.143 0.34 0.031 0.0346965966690804 0.0680711302236302 0.567 0.8443 3615618 ACon1_001779 COc1cc(CCC(=O)O)oc(=O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 I24 compound treatment -0.214 -0.225 -0.51 0.0 -0.0106 -0.02 -0.173 -0.16930340333092 -0.332155747878089 -0.4992 -0.8222 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J01 compound treatment 0.357 0.346 0.78 0.333 0.322 0.76 0.202 0.20569659666908 0.403555425103013 1.121 0.9663 3615624 ACon1_001781 CC(=CCc1c(O)ccc2cc(O)c(=O)oc12)COC3OC(CO)C(O)C(O)C3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J02 compound treatment 0.143 0.132 0.3 0.091 0.0804 0.19 0.222 0.22569659666908 0.442793354328672 0.5364 0.9481 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J03 compound treatment 0.333 0.322 0.73 0.364 0.353 0.83 0.317 0.32069659666908 0.629173518150551 1.2621 0.9936 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J04 compound treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 -0.076 -0.0723034033309196 -0.141851791133644 0.0128 0.0538 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J05 mock treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.022 -0.0183034033309196 -0.0359093822243656 -0.1681 -0.717 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J06 mock treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.087 -0.0833034033309196 -0.163432652207757 -0.2591 -0.8405 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J07 compound treatment 0.417 0.406 0.91 0.182 0.171 0.4 0.246 0.24969659666908 0.489878869399462 1.0438 0.9376 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J08 compound treatment -1.5 -1.51 -3.41 -0.1 -0.111 -0.26 -0.051 -0.0473034033309196 -0.0928043796015708 -2.1704 -0.6351 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J09 compound treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 -0.75 -0.74630340333092 -1.46417000603835 -0.9745 -0.6594 3557709 ACon1_001787 COc1cc(cc(OC)c1O)C2C(COC3OC(CO)C(O)C(O)C3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J10 compound treatment 0.3 0.289 0.65 0.091 0.0804 0.19 0.194 0.19769659666908 0.387860253412749 0.709 0.9078 3559803 ACon1_001788 CC12CC[C@H]3C(CCC4(O)CC(O)CCC34O)C2(O)CCC1C5=CC(=O)OC5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J11 compound treatment -0.667 -0.678 -1.53 0.2 0.189 0.45 -0.426 -0.42230340333092 -0.828515552582673 -1.1036 -0.6149 3559166 ACon1_001789 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5ccc4c3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J12 compound treatment 0.091 0.0798 0.18 0.222 0.211 0.5 -0.011 -0.00730340333091962 -0.0143285211502532 0.3828 0.7234 3615637 ACon1_001790 O[C@@H]1CO[C@@H](OC(CCc2ccc(O)cc2)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J13 compound treatment -0.687 -0.698 -1.57 -0.667 -0.678 -1.59 -0.959 -0.95530340333092 -1.87420636644648 -2.911 -0.9967 3557350 ACon1_001791 C[C@@H]1CC(=O)c2c(C1)ccc3C(=O)c4c(O)cccc4C(=O)c32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J14 compound treatment -0.071 -0.0822 -0.19 0.143 0.132 0.31 -0.112 -0.10830340333092 -0.21248006373983 -0.0498 -0.1184 3615642 ACon1_001792 CC1(CCCC2(C)C3CCC(=C)C(C=C)C3CCC12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J15 compound treatment -0.154 -0.165 -0.37 -0.636 -0.647 -1.52 -0.346 -0.34230340333092 -0.671563835680038 -1.4809 -0.8691 3615644 ACon1_001793 Cc1cc2c(CO)cc(SCC(O)C(=O)O)cc2o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J16 compound treatment -0.167 -0.178 -0.4 -0.636 -0.647 -1.52 0.16 0.16369659666908 0.321155773729129 -0.9246 -0.5759 3615646 ACon1_001794 OCC1OC(Oc2c(O)cccc2COC(=O)C3(O)C=CCCC3=O)C(O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J17 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.134 0.13769659666908 0.270146465735773 0.1271 0.4663 3615649 ACon1_001795 OC(CNC(=O)/C=C/c1ccc(O)cc1)c2ccc(O)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J18 compound treatment -1.0 -1.01 -2.28 0.0 -0.0106 -0.02 -0.029 -0.0253034033309196 -0.0496426574533461 -1.3589 -0.5961 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J19 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.166 0.16969659666908 0.332927152496827 0.2991 0.758 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J20 compound treatment -0.462 -0.473 -1.07 -0.1 -0.111 -0.26 -0.183 -0.17930340333092 -0.351774712490919 -0.9691 -0.8406 3615662 ACon1_001798 CC1OC(Oc2cc(O)c3c(=O)cc(oc3c2C4OC(CO)C(O)C(O)C4O)c5ccc(O)cc5)C(O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J21 mock treatment 0.154 0.143 0.32 -0.3 -0.311 -0.73 -0.672 -0.66830340333092 -1.31114208205828 -0.993 -0.6468 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J22 mock treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.13 -0.12630340333092 -0.247794200042923 -0.0536 -0.1743 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J23 compound treatment 0.0 -0.0112 -0.03 0.222 0.211 0.5 0.273 0.27669659666908 0.542850073854102 0.586 0.7955 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 J24 compound treatment -0.091 -0.102 -0.23 -0.111 -0.122 -0.29 0.033 0.0366965966690804 0.0719949231461961 -0.2565 -0.6855 3615667 ACon1_001800 COc1ccc2nccc(C(O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K01 compound treatment 0.067 0.0558 0.13 0.25 0.239 0.56 0.162 0.16569659666908 0.325079566651695 0.5855 0.884 3615669 ACon1_001801 CCN1CC2(COC)CCC(O)C3(C4CC5C(O)C4C(O)(CC5OC)C6C(OC)C32)C61 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K02 compound treatment -0.133 -0.144 -0.32 0.143 0.132 0.31 -0.046 -0.0423034033309196 -0.0829948972951561 -0.0557 -0.1217 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K03 compound treatment 0.167 0.156 0.35 -0.273 -0.284 -0.67 0.231 0.23469659666908 0.460450422480218 0.0835 0.0945 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K04 compound treatment -0.576 -0.587 -1.32 -0.091 -0.102 -0.24 -0.732 -0.72830340333092 -1.42885586973525 -1.727 -0.8801 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K05 compound treatment 0.273 0.262 0.59 0.2 0.189 0.45 0.339 0.34269659666908 0.672335240298776 0.9862 0.9867 3555002 ACon1_001805 COc1cc(oc(=O)c1)[C@H](Cc2ccccc2)NC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K06 compound treatment -0.021 -0.0322 -0.07 0.225 0.214 0.5 0.273 0.27669659666908 0.542850073854102 0.5628 0.7558 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K07 mock treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.23 0.23369659666908 0.458488526018935 0.3716 0.7358 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K08 mock treatment 0.091 0.0798 0.18 -0.1 -0.111 -0.26 -0.057 -0.0533034033309196 -0.104575758369268 -0.1067 -0.3202 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K09 compound treatment 0.167 0.156 0.35 0.444 0.433 1.02 0.231 0.23469659666908 0.460450422480218 1.0573 0.9017 3553885 ACon1_001807 CC1(CC(=O)O)CCC2(O1)C(=CCC3C(C)(C)C(O)CCC32C)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K10 compound treatment -1.0 -1.01 -2.28 0.05 0.0394 0.09 0.002 0.00569659666908038 0.011176132846425 -1.2559 -0.5506 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K11 compound treatment -0.6 -0.611 -1.38 -0.636 -0.647 -1.52 -1.073 -1.06930340333092 -2.09786256303273 -2.8848 -0.983 3558491 ACon1_001809 COc1cc(ccc1O)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K12 compound treatment 0.273 0.262 0.59 0.333 0.322 0.76 0.101 0.10469659666908 0.205403882513436 0.8972 0.913 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K13 compound treatment -0.357 -0.368 -0.83 -0.308 -0.319 -0.75 -0.57 -0.56630340333092 -1.11102864300742 -1.5533 -0.9854 3557476 ACon1_001811 OCC1OC(C(O)C(O)C1O)c2c(O)c(C3OCC(O)C(O)C3O)c4oc(cc(=O)c4c2O)c5ccc(O)cc5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K14 compound treatment 0.438 0.427 0.96 -0.5 -0.511 -1.2 0.247 0.25069659666908 0.491840765860745 0.1459 0.0903 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K15 mock treatment 0.167 0.156 0.35 -0.2 -0.211 -0.5 0.01 0.0136965966690804 0.0268713045366885 -0.0677 -0.1114 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K16 mock treatment -0.285 -0.296 -0.67 0.0 -0.0106 -0.02 -0.211 -0.20730340333092 -0.406707813406841 -0.6346 -0.8114 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K17 compound treatment -0.364 -0.375 -0.85 -0.4 -0.411 -0.97 -0.944 -0.94030340333092 -1.84477791952724 -2.111 -0.9393 3615697 ACon1_001813 CC(=CCc1cc(CC(N)C(=O)O)ccc1O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K18 compound treatment -0.105 -0.116 -0.26 -0.052 -0.0626 -0.15 -0.075 -0.0713034033309196 -0.139889894672361 -0.3169 -0.9564 3615699 ACon1_001814 Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c(O)c1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K19 compound treatment 0.182 0.171 0.39 0.2 0.189 0.45 0.376 0.37969659666908 0.744925409366244 0.9097 0.9579 1012497 ACon1_001815 NC(Cc1c[nH]c2ccccc12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K20 compound treatment 0.182 0.171 0.39 0.3 0.289 0.68 0.042 0.0456965966690804 0.0896519912977426 0.6672 0.8474 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K21 compound treatment 0.0 -0.0112 -0.03 -0.091 -0.102 -0.24 -0.256 -0.25230340333092 -0.494993154164573 -0.4383 -0.7966 3615703 ACon1_001817 COC(CCc1ccc(O)c(O)c1)CC(=O)CCc2ccc(O)c(O)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K22 compound treatment 0.72 0.709 1.6 0.0 -0.0106 -0.02 0.572 0.57569659666908 1.1294571157777 1.5602 0.7973 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K23 mock treatment -0.429 -0.44 -0.99 -0.357 -0.368 -0.86 -0.226 -0.22230340333092 -0.436136260326085 -1.3239 -0.9548 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 K24 mock treatment -0.529 -0.54 -1.22 -0.1 -0.111 -0.26 0.217 0.22069659666908 0.432983872022257 -0.6032 -0.4576 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L01 compound treatment -0.571 -0.582 -1.31 -1.5 -1.51 -3.55 -1.352 -1.34830340333092 -2.64523167573068 -4.3365 -0.9386 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L02 compound treatment 0.143 0.132 0.3 0.143 0.132 0.31 -0.127 -0.12330340333092 -0.241908510659074 0.2117 0.4288 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L03 compound treatment -0.143 -0.154 -0.35 0.067 0.0564 0.13 -0.747 -0.74330340333092 -1.4582843166545 -0.9659 -0.6418 3615714 ACon1_001821 COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1Cc3ccccc3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L04 compound treatment 0.133 0.122 0.27 0.0 -0.0106 -0.02 -0.229 -0.22530340333092 -0.442021949709934 -0.111 -0.2131 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L05 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 -0.639 -0.63530340333092 -1.24639949883594 -0.9659 -0.7374 3615720 ACon1_001823 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C=C3CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L06 compound treatment 0.067 0.0558 0.13 0.278 0.267 0.63 0.134 0.13769659666908 0.270146465735773 0.5918 0.8502 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L07 mock treatment -0.071 -0.0822 -0.19 0.231 0.22 0.52 0.038 0.0416965966690804 0.0818044054526108 0.2397 0.4305 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L08 mock treatment 0.267 0.256 0.58 0.267 0.256 0.6 -0.124 -0.12030340333092 -0.236022821275225 0.5449 0.6283 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L09 compound treatment 0.125 0.114 0.26 -0.889 -0.9 -2.12 0.661 0.66469659666908 1.30406590083188 -0.3208 -0.1284 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L10 compound treatment -0.071 -0.0822 -0.19 -1.467 -1.48 -3.48 -0.117 -0.11330340333092 -0.222289546046245 -2.2421 -0.6428 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L11 compound treatment -0.533 -0.544 -1.23 -0.429 -0.44 -1.03 -0.942 -0.93830340333092 -1.84085412660467 -2.368 -0.9698 3615725 ACon1_001827 COC(=O)C(NC(=O)c1cccc(NC=O)c1O)C(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L12 compound treatment -0.133 -0.144 -0.32 0.0 -0.0106 -0.02 0.083 0.0866965966690804 0.170089746210343 -0.1038 -0.2823 3615727 ACon1_001828 Cc1cc2C(=O)OC(c2c(O)c1)c3c(O)cccc3O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L13 compound treatment 0.143 0.132 0.3 -0.187 -0.198 -0.46 0.021 0.0246965966690804 0.0484521656108008 -0.0688 -0.1243 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L14 compound treatment 0.333 0.322 0.73 0.55 0.539 1.27 0.252 0.25569659666908 0.50165024816716 1.4411 0.9325 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L15 mock treatment -0.133 -0.144 -0.32 -0.143 -0.154 -0.36 -0.106 -0.10230340333092 -0.200708684972132 -0.5121 -0.974 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L16 mock treatment 0.267 0.256 0.58 0.067 0.0564 0.13 0.116 0.11969659666908 0.23483232943268 0.5451 0.8563 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L17 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 -0.229 -0.22530340333092 -0.442021949709934 -0.0125 -0.0199 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L18 compound treatment -1.294 -1.31 -2.94 -0.286 -0.297 -0.7 0.322 0.32569659666908 0.638983000456966 -1.7324 -0.5606 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L19 compound treatment -0.684 -0.695 -1.57 -1.133 -1.14 -2.69 -1.387 -1.38330340333092 -2.71389805187558 -4.0248 -0.9745 3615738 ACon1_001833 C/C(=C\CC(C)(C)CCC(=O)c1ccoc1)/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L20 compound treatment -0.286 -0.297 -0.67 -0.067 -0.0776 -0.18 -0.439 -0.43530340333092 -0.854020206579351 -0.9852 -0.8951 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L21 compound treatment -1.444 -1.46 -3.28 -1.125 -1.14 -2.67 -0.937 -0.93330340333092 -1.83104464429826 -4.4932 -0.9748 3559153 ACon1_001835 CC/C=C\C[C@H]1[C@@H](CCCCCCCC(=O)O)C=CC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L22 compound treatment -0.533 -0.544 -1.23 -0.2 -0.211 -0.5 -0.574 -0.57030340333092 -1.11887622885255 -1.6402 -0.9467 3615746 ACon1_001836 Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L23 mock treatment -0.2 -0.211 -0.48 -0.286 -0.297 -0.7 -0.287 -0.28330340333092 -0.555811944464344 -0.9985 -0.9876 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 L24 mock treatment -0.312 -0.323 -0.73 -0.133 -0.144 -0.34 -0.114 -0.11030340333092 -0.216403856662396 -0.7405 -0.8905 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M01 compound treatment 0.292 0.281 0.63 -0.154 -0.165 -0.39 -0.174 -0.17030340333092 -0.334117644339372 -0.051 -0.0626 3615749 ACon1_001837 COc1ccc2[nH]c3C4CC/5C(CO)C(Cc3c2c1)N4C\C5=C\C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M02 compound treatment 0.143 0.132 0.3 0.0 -0.0106 -0.02 0.022 0.0256965966690804 0.0504140620720838 0.1863 0.616 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M03 compound treatment -0.846 -0.857 -1.93 -0.769 -0.78 -1.83 -1.755 -1.75130340333092 -3.4358759496277 -4.158 -0.9564 3557747 ACon1_001839 C/C(=C\C(=O)O)/CCC1C(C)(O)CCC2C(C)(CO)CCCC12C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M04 compound treatment 0.154 0.143 0.32 0.2 0.189 0.45 0.194 0.19769659666908 0.387860253412749 0.6671 0.9915 3615755 ACon1_001840 CCC(C)CCC(O)C1CC(CO)OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M05 compound treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 0.107 0.11069659666908 0.217175261281134 0.3138 0.7585 3554765 ACon1_001841 COc1c(O)c2c(CCC3C(C)(C)[C@@H]4CC[C@@]32C(=O)O4)cc1C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M06 compound treatment 0.308 0.297 0.67 0.1 0.0894 0.21 -0.297 -0.29330340333092 -0.575430909077174 0.1755 0.1935 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M07 compound treatment 0.0 -0.0112 -0.03 -0.167 -0.178 -0.42 0.099 0.10269659666908 0.20148008959087 -0.1394 -0.3001 812 ACon1_001843 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3c(C2=O)c(OC)cc(OC)c3Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M08 compound treatment 0.214 0.203 0.46 -0.1 -0.111 -0.26 0.035 0.0386965966690804 0.075918716068762 0.1576 0.2965 3615763 ACon1_001844 CCCCCC/C=C\[N+](=N[C@@H](COC)[C@H](C)O)[O-] 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M09 mock treatment 0.217 0.206 0.46 0.0 -0.0106 -0.02 -0.068 -0.0643034033309196 -0.126156619443381 0.1806 0.3752 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M10 mock treatment -0.474 -0.485 -1.09 0.381 0.37 0.87 0.267 0.27069659666908 0.531078695086404 0.1783 0.1192 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M11 compound treatment -1.2 -1.21 -2.73 -0.846 -0.857 -2.02 -2.646 -2.64230340333092 -5.1839256966308 -5.7325 -0.9252 3615766 ACon1_001845 CCC/C=C/C=C/C1CC(O)C(O)C1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M12 compound treatment 0.308 0.297 0.67 0.167 0.156 0.37 0.249 0.25269659666908 0.495764558783311 0.885 0.9721 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M13 mock treatment 0.0 -0.0112 -0.03 0.167 0.156 0.37 0.168 0.17169659666908 0.336850945419393 0.3924 0.7856 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M14 mock treatment -0.133 -0.144 -0.32 0.059 0.0484 0.11 -0.316 -0.31230340333092 -0.61270694184155 -0.4756 -0.6767 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M15 compound treatment -0.083 -0.0942 -0.21 0.333 0.322 0.76 -0.212 -0.20830340333092 -0.408669709868124 0.0794 0.0895 3615774 ACon1_001847 OC1Cc2c(OC1c3ccc(O)c(O)c3)cc(O)c4C(CC(Oc24)c5ccc(O)c(O)c5)c6ccc(O)c(O)c6 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M16 compound treatment -1.077 -1.09 -2.45 -0.8 -0.811 -1.91 -1.122 -1.11830340333092 -2.1939954896356 -3.7838 -0.9948 3615776 ACon1_001848 COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M17 compound treatment -0.462 -0.473 -1.07 -0.545 -0.556 -1.31 -1.503 -1.49930340333092 -2.9414780413844 -3.0686 -0.905 3615778 ACon1_001849 COc1c(O)c(C(=O)CCc2ccccc2)c(OC)c(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M18 compound treatment 0.083 0.0718 0.16 0.1 0.0894 0.21 -0.277 -0.27330340333092 -0.536192979851515 -0.0946 -0.1582 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M19 compound treatment 0.2 0.189 0.43 0.417 0.406 0.96 0.331 0.33469659666908 0.656640068608512 1.1768 0.9525 3615782 ACon1_001851 CC(C)(C=C)[C@]12C[C@@H]3N([C@@H]2Nc4ccccc41)C(=O)c5ccccc5NC3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M20 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 0.098 0.10169659666908 0.199518193129587 0.2867 0.7553 3615785 ACon1_001852 CC1=CC2OC3[C@H](O)C[C@@](C)([C@@]43CO4)[C@@]2(CO)CC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M21 compound treatment -0.2 -0.211 -0.48 -0.364 -0.375 -0.88 -0.444 -0.44030340333092 -0.863829688885766 -1.2823 -0.9695 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M22 compound treatment 0.108 0.0968 0.22 0.167 0.156 0.37 0.221 0.22469659666908 0.440831457867389 0.593 0.9653 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M23 compound treatment -0.133 -0.144 -0.32 0.077 0.0664 0.16 -0.239 -0.23530340333092 -0.461640914322763 -0.3639 -0.6213 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 M24 compound treatment 0.231 0.22 0.5 0.0 -0.0106 -0.02 0.064 0.0676965966690804 0.132813713445967 0.3484 0.6783 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N01 compound treatment -0.375 -0.386 -0.87 0.133 0.122 0.29 0.157 0.16069659666908 0.315270084345281 -0.1543 -0.1591 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N02 compound treatment -0.167 -0.178 -0.4 0.357 0.346 0.81 -0.052 -0.0483034033309196 -0.0947662760628537 0.1839 0.2014 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N03 compound treatment 0.154 0.143 0.32 0.583 0.572 1.35 0.246 0.24969659666908 0.489878869399462 1.2462 0.8485 3615800 ACon1_001859 C/C=C/C1C2OC3=C(C(=O)OC3(C)O)C(=O)C1(C)C4CC(O)C(C)CC4C2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N04 compound treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 -0.241 -0.23730340333092 -0.465564707245329 -0.1741 -0.346 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N05 compound treatment 0.091 0.0798 0.18 0.2 0.189 0.45 0.132 0.13569659666908 0.266222672813207 0.5149 0.9372 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N06 compound treatment -0.231 -0.242 -0.55 -0.222 -0.233 -0.55 -0.406 -0.40230340333092 -0.789277623357014 -1.0867 -0.9838 3557396 ACon1_001862 COC(=O)c1cc(C)cc(OC)c1C2=C(O)C(=O)c3c(O)cccc3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N07 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.098 0.10169659666908 0.199518193129587 0.3579 0.7321 3615812 ACon1_001863 COc1cc-2c(CCc3cc(O)c(O)cc32)c(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N08 compound treatment 0.154 0.143 0.32 0.455 0.444 1.05 0.361 0.36469659666908 0.715496962447 1.2026 0.92 3557452 ACon1_001864 C[C@@]12CCC3C(CC[C@@H]4C[C@H](O)CC[C@@]43C)C2CC[C@]1(O)C(=O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N09 mock treatment -0.231 -0.242 -0.55 0.0 -0.0106 -0.02 -0.17 -0.16630340333092 -0.326270058494241 -0.5179 -0.8138 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N10 mock treatment 0.167 0.156 0.35 -0.182 -0.193 -0.45 -0.147 -0.14330340333092 -0.281146439884733 -0.2211 -0.3463 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N11 compound treatment 0.364 0.353 0.8 0.1 0.0894 0.21 0.032 0.0356965966690804 0.0700330266849132 0.621 0.7522 3615814 ACon1_001865 CC1CC(=O)C2=C(CCC34OC42C(=O)c5cccc(O)c5C3O)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N12 compound treatment 0.417 0.406 0.91 0.1 0.0894 0.21 0.435 0.43869659666908 0.860677300581938 1.1465 0.9003 3554299 ACon1_001866 CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N13 mock treatment -0.154 -0.165 -0.37 -0.071 -0.0816 -0.19 -0.097 -0.0933034033309196 -0.183051616820586 -0.4314 -0.9438 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N14 mock treatment 0.167 0.156 0.35 0.143 0.132 0.31 -0.109 -0.10530340333092 -0.206594374355981 0.2634 0.5135 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N15 compound treatment -0.182 -0.193 -0.44 0.273 0.262 0.62 -0.377 -0.37330340333092 -0.732382625979809 -0.3178 -0.3021 2121 ACon1_001867 Oc1ccc(cc1)c2oc3cc(O)cc(O)c3c(=O)c2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N16 compound treatment 0.0 -0.0112 -0.03 -0.2 -0.211 -0.5 -0.246 -0.24230340333092 -0.475374189551744 -0.575 -0.8369 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N17 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.06 -0.0563034033309196 -0.110461447753117 0.0431 0.1805 3615822 ACon1_001869 CC12CC(OC(=O)C2CCC3(C)C1C4OC(=O)C3(O)C5OC54)c6ccoc6 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N18 compound treatment -0.143 -0.154 -0.35 -0.2 -0.211 -0.5 -0.334 -0.33030340333092 -0.648021078144643 -0.8608 -0.9709 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N19 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.243 0.24669659666908 0.483993180015613 0.3863 0.7312 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N20 compound treatment -0.333 -0.344 -0.78 0.3 0.289 0.68 0.323 0.32669659666908 0.640944896918249 0.3152 0.2595 3615833 ACon1_001872 CCCCCC1CC(CC(=O)O1)OC2OC(CO)C(O)C(O)C2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N21 compound treatment -0.231 -0.242 -0.55 -0.1 -0.111 -0.26 -0.117 -0.11330340333092 -0.222289546046245 -0.5937 -0.9215 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N22 compound treatment -0.077 -0.0882 -0.2 -0.091 -0.102 -0.24 -0.239 -0.23530340333092 -0.461640914322763 -0.5192 -0.933 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N23 compound treatment 0.273 0.262 0.59 0.2 0.189 0.45 0.123 0.12669659666908 0.248565604661661 0.7415 0.9505 3615837 ACon1_001875 C[C@@H]1CCC2C(C)(C)[C@@H](CC[C@]2(C)[C@]31Cc4c(O3)c5CNC(=O)c5cc4O)OC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 N24 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.095 0.0986965966690804 0.193632503745738 0.0829 0.421 3615844 ACon1_001876 COC(=O)C12C(O)C34CC2N5C/C(=C/C)/C1CC5C4N(C)c6ccccc63 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O01 compound treatment -0.375 -0.386 -0.87 -0.5 -0.511 -1.2 -0.578 -0.57430340333092 -1.12672381469768 -1.8465 -0.9913 3615850 ACon1_001877 COc1cc2CCNC3Cc4ccccc4-c(c1OC)c32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O02 compound treatment 0.571 0.56 1.26 0.25 0.239 0.56 -0.111 -0.10730340333092 -0.210518167278547 0.9322 0.6669 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O03 compound treatment 0.25 0.239 0.54 0.4 0.389 0.92 0.118 0.12169659666908 0.238756122355246 0.9776 0.8976 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O04 compound treatment -0.308 -0.319 -0.72 0.182 0.171 0.4 -0.206 -0.20230340333092 -0.396898331100426 -0.4117 -0.4498 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O05 compound treatment -0.083 -0.0942 -0.21 -0.2 -0.211 -0.5 -0.718 -0.71430340333092 -1.40138931927729 -1.2177 -0.811 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O06 compound treatment -0.109 -0.12 -0.27 -0.143 -0.154 -0.36 -0.005 -0.00130340333091962 -0.0025571423825556 -0.3665 -0.8115 3615865 ACon1_001882 CC1C2CC3(CC(O)C4C(C)(CCCC4(C)C3(O)CC2)C(=O)OC5OC(CO)C(O)C(O)C5O)C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O07 compound treatment 0.182 0.171 0.39 0.1 0.0894 0.21 -0.021 -0.0173034033309196 -0.0339474857630826 0.3242 0.7366 3554487 ACon1_001883 CN1C(Cc2ccccc2)C(=O)Nc3ccccc3C1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O08 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.793 -0.78930340333092 -1.54853155387351 -0.8045 -0.516 3615867 ACon1_001884 CC(=O)O[C@@H]1C[C@@]2(CO2)[C@](O)(CCc3ccoc3)[C@]4(CCC[C@@]5(C)C14)COC5=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O09 compound treatment 0.231 0.22 0.5 0.286 0.275 0.65 0.025 0.0286965966690804 0.0562997514559326 0.6927 0.8472 3615872 ACon1_001885 COC(=O)c1cccc(OC(C)C(=O)O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O10 compound treatment -0.154 -0.165 -0.37 -0.5 -0.511 -1.2 -0.5 -0.49630340333092 -0.973695890717611 -1.4706 -0.9247 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O11 mock treatment 0.077 0.0658 0.15 0.188 0.177 0.42 0.222 0.22569659666908 0.442793354328672 0.5823 0.9297 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O12 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.301 0.30469659666908 0.597783174770024 0.3162 0.5281 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O13 compound treatment -0.882 -0.893 -2.01 -1.533 -1.54 -3.63 -2.18 -2.17630340333092 -4.26968194567295 -5.724 -0.9611 3615884 ACon1_001887 CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O14 compound treatment 0.429 0.418 0.94 0.5 0.489 1.15 0.24 0.24369659666908 0.478107490631765 1.4845 0.9501 3615887 ACon1_001888 CC(C)(O)C(O)Cc1cc(O)ccc1OC2OC(CO)C(O)C(O)C2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O15 compound treatment -0.154 -0.165 -0.37 0.0 -0.0106 -0.02 -0.153 -0.14930340333092 -0.292917818652431 -0.3984 -0.8399 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O16 compound treatment 0.0 -0.0112 -0.03 0.273 0.262 0.62 0.084 0.0876965966690804 0.172051642671626 0.4412 0.6879 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O17 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.175 -0.17130340333092 -0.336079540800655 -0.331 -0.831 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O18 compound treatment -0.106 -0.117 -0.26 0.063 0.0524 0.12 -0.029 -0.0253034033309196 -0.0496426574533461 -0.11 -0.3719 3615900 ACon1_001892 COC(=O)c1cc2cc(O)c(c(O)c2c(=O)o1)c3c(O)cc4cc(oc(=O)c4c3O)C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O19 compound treatment 0.333 0.322 0.73 0.273 0.262 0.62 0.352 0.35569659666908 0.697839894295454 1.1781 0.9977 3615903 ACon1_001893 CC(=O)NC(CSC(CO)CCCCCCCCCC(=O)O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O20 compound treatment 0.333 0.322 0.73 0.2 0.189 0.45 0.077 0.0806965966690804 0.158318367442645 0.7675 0.8863 3559173 ACon1_001894 COc1cc(OC)c(cc1OC)C(O)C(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O21 compound treatment 0.214 0.203 0.46 -0.182 -0.193 -0.45 0.127 0.13069659666908 0.256413190506792 0.1504 0.2171 3615908 ACon1_001895 Cn/1c(=O)\c(=C\c2ccccc2)\n(C)c(=O)\c1=C\c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O22 compound treatment 0.308 0.297 0.67 0.0 -0.0106 -0.02 0.184 0.18769659666908 0.36824128879992 0.5845 0.765 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O23 compound treatment 0.0 -0.0112 -0.03 0.167 0.156 0.37 -0.088 -0.0843034033309196 -0.16539454866904 0.1024 0.2534 3615916 ACon1_001897 CCC/C=C/C=C/C1CC(O)C(O)C(O)C1CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 O24 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.237 -0.23330340333092 -0.457717121400197 -0.1574 -0.312 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P01 compound treatment -0.067 -0.0782 -0.18 -0.667 -0.678 -1.59 -0.12 -0.11630340333092 -0.228175235430094 -1.1538 -0.7123 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P02 compound treatment 0.37 0.359 0.81 0.313 0.302 0.71 -1.69 -1.68630340333092 -3.30835267964431 -1.0324 -0.2967 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P03 compound treatment -0.176 -0.187 -0.42 -0.25 -0.261 -0.61 -0.529 -0.52530340333092 -1.03059088809482 -1.1925 -0.9381 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P04 compound treatment -0.937 -0.948 -2.14 -0.143 -0.154 -0.36 -0.484 -0.48030340333092 -0.942305547337083 -1.9866 -0.8405 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P05 compound treatment 0.167 0.156 0.35 -0.056 -0.0666 -0.16 0.389 0.39269659666908 0.770430063362923 0.5572 0.647 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P06 compound treatment -0.524 -0.535 -1.21 -0.5 -0.511 -1.2 -0.156 -0.15230340333092 -0.298803508036279 -1.5624 -0.904 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P07 compound treatment 0.529 0.518 1.17 0.0 -0.0106 -0.02 -0.007 -0.00330340333091962 -0.00648093530512148 0.6558 0.5617 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P08 compound treatment 0.333 0.322 0.73 0.313 0.302 0.71 0.31 0.31369659666908 0.61544024292157 1.1849 0.9975 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P09 compound treatment -1.059 -1.07 -2.41 -0.211 -0.222 -0.52 -0.778 -0.77430340333092 -1.51910310695427 -2.5707 -0.8871 3615955 ACon1_001907 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccc(O)cc3O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P10 compound treatment -2.227 -2.24 -5.04 -2.158 -2.17 -5.1 -3.042 -3.03830340333092 -5.96083669529884 -9.2996 -0.997 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P11 mock treatment -0.067 -0.0782 -0.18 -0.071 -0.0816 -0.19 -0.101 -0.0973034033309196 -0.190899202665718 -0.3228 -0.9993 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P12 mock treatment -0.062 -0.0732 -0.16 0.2 0.189 0.45 0.0 0.00369659666908038 0.0072523399238591 0.1662 0.3498 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P13 compound treatment -0.286 -0.297 -0.67 -0.4 -0.411 -0.97 -0.386 -0.38230340333092 -0.750039694131355 -1.3774 -0.9879 3615961 ACon1_001909 COc1ccc(cc1O)C(C)C(=O)c2ccc(O)cc2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P14 compound treatment -0.29 -0.301 -0.68 0.0 -0.0106 -0.02 0.373 0.37669659666908 0.739039719982395 0.0204 0.0203 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P15 compound treatment 0.15 0.139 0.31 -0.25 -0.261 -0.61 -0.335 -0.33130340333092 -0.649982974605926 -0.5485 -0.5794 3559257 ACon1_001911 OC1(OCC2C(OCC21O)c3ccc4OCOc4c3)c5ccc6OCOc6c5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P16 compound treatment 0.429 0.418 0.94 0.467 0.456 1.07 0.135 0.13869659666908 0.272108362197056 1.3208 0.9084 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P17 compound treatment -0.125 -0.136 -0.31 0.2 0.189 0.45 -0.442 -0.43830340333092 -0.8599058959632 -0.4164 -0.4099 2116652 ACon1_001913 Oc1ccc(CCNC(=O)/C=C/c2ccc(O)cc2)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P18 compound treatment -0.118 -0.129 -0.29 0.1 0.0894 0.21 0.464 0.46769659666908 0.917572297959143 0.4831 0.4903 3615976 ACon1_001914 CC1OC(CC(O)C1O)c2cc3oc(cc(=O)c3c(O)c2O)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P19 compound treatment -0.062 -0.0732 -0.16 -0.056 -0.0666 -0.16 -1.46 -1.45630340333092 -2.85711649354923 -1.8352 -0.6403 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P20 compound treatment 0.4 0.389 0.88 0.316 0.305 0.72 0.218 0.22169659666908 0.43494576848354 1.1719 0.9654 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P21 compound treatment -0.6 -0.611 -1.38 0.188 0.177 0.42 0.089 0.0926965966690804 0.181861124978041 -0.4494 -0.3097 3615991 ACon1_001917 C/C=C/c1ccc(O)cc1C(=O)C(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P22 compound treatment -0.591 -0.602 -1.36 -0.429 -0.44 -1.03 -1.228 -1.22430340333092 -2.40195651453159 -2.7675 -0.9393 3615996 ACon1_001918 CC1=C2CC(CCC2(C)CCC1=O)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P23 compound treatment -1.7 -1.71 -3.86 -2.562 -2.57 -6.05 -3.049 -3.04530340333092 -5.97456997052782 -9.1704 -0.982 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2295 P24 compound treatment -0.294 -0.305 -0.69 -0.4 -0.411 -0.97 -0.171 -0.16730340333092 -0.328231954955524 -1.1443 -0.93 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A01 compound treatment -0.214 -0.225 -0.51 -0.083 -0.0936 -0.22 -0.267 -0.26330340333092 -0.516574015238686 -0.7184 -0.9491 3616000 ACon1_001921 COC(=O)C12CC3CC(C(C)O)C2N(C3)CCc4c1[nH]c5cc(OC)ccc45 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A02 compound treatment -1.0 -1.01 -2.28 -1.0 -1.01 -2.38 -1.182 -1.17830340333092 -2.31170927731258 -4.0232 -0.9998 3616002 ACon1_001922 C/C(=C\CC(C)(C)\C=C\Cc1ccoc1)/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A03 compound treatment -0.25 -0.261 -0.59 -0.091 -0.102 -0.24 -0.14 -0.13630340333092 -0.267413164655752 -0.6322 -0.9172 3553562 ACon1_001923 CC(C)C1C(O)C2C(CCC(=O)C)C2(C)CC1OC(=O)/C=C/c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A04 compound treatment 0.083 0.0718 0.16 0.3 0.289 0.68 -0.218 -0.21430340333092 -0.420441088635822 0.2438 0.2986 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A05 compound treatment -0.818 -0.829 -1.87 -0.25 -0.261 -0.61 -0.367 -0.36330340333092 -0.71276366136698 -1.8445 -0.8816 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A06 compound treatment -0.417 -0.428 -0.97 0.1 0.0894 0.21 -0.299 -0.29530340333092 -0.57935470199974 -0.7703 -0.6726 3616012 ACon1_001926 COc1c(C2OCC(O)C(O)C2O)c(O)cc3oc(cc(=O)c13)c4ccc(OC5OC(C)C(O)C(O)C5O)cc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A07 compound treatment -1.7 -1.71 -3.86 -1.933 -1.94 -4.57 -0.67 -0.66630340333092 -1.30721828913571 -5.6214 -0.9181 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A08 compound treatment 0.105 0.0938 0.21 -0.111 -0.122 -0.29 -0.299 -0.29530340333092 -0.57935470199974 -0.3775 -0.5553 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A09 compound treatment -0.067 -0.0782 -0.18 -0.1 -0.111 -0.26 -0.092 -0.0883034033309196 -0.173242134514171 -0.3519 -0.9809 3616025 ACon1_001929 CC1CC(=O)C2C34OC4(C(O)CC2(O)C1)C(O)c5c(O)cccc5C3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A10 compound treatment 0.231 0.22 0.5 -0.182 -0.193 -0.45 -0.171 -0.16730340333092 -0.328231954955524 -0.165 -0.2208 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A11 compound treatment -0.071 -0.0822 -0.19 0.231 0.22 0.52 -0.141 -0.13730340333092 -0.269375061117035 0.0369 0.0602 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A12 compound treatment -0.154 -0.165 -0.37 -0.091 -0.102 -0.24 -0.084 -0.0803034033309196 -0.157546962823908 -0.4439 -0.9452 3616033 ACon1_001932 OCC1OC(C(O)C(O)C1O)c2c(O)cc3occc(=O)c3c2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A13 mock treatment 0.063 0.0518 0.12 -1.167 -1.18 -2.77 -0.042 -0.0383034033309196 -0.0751473114500244 -1.5753 -0.568 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A14 mock treatment 0.071 0.0598 0.13 0.071 0.0604 0.14 0.006 0.00969659666908038 0.0190237186915567 0.1709 0.8682 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A15 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.252 0.25569659666908 0.50165024816716 0.3687 0.6987 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A16 compound treatment -0.182 -0.193 -0.44 -0.1 -0.111 -0.26 -0.142 -0.13830340333092 -0.271336957578318 -0.5582 -0.9705 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A17 compound treatment 0.091 0.0798 0.18 -0.2 -0.211 -0.5 0.138 0.14169659666908 0.277994051580905 -0.0216 -0.0363 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A18 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.092 -0.0883034033309196 -0.173242134514171 -0.0105 -0.0419 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A19 compound treatment -0.056 -0.0672 -0.15 -0.214 -0.225 -0.53 -0.324 -0.32030340333092 -0.628402113531813 -0.7553 -0.9047 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A20 compound treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 -0.118 -0.11430340333092 -0.224251442507528 0.1133 0.2267 3559850 ACon1_001938 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A21 compound treatment -0.118 -0.129 -0.29 -0.111 -0.122 -0.29 -0.379 -0.37530340333092 -0.736306418902375 -0.7583 -0.9008 599 ACon1_001939 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A22 compound treatment -1.0 -1.01 -2.28 0.25 0.239 0.56 0.057 0.0606965966690804 0.119080438216987 -0.922 -0.3922 3554279 ACon1_001940 CCCCCCC(C(=O)O)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A23 compound treatment -1.286 -1.3 -2.92 -1.182 -1.19 -2.81 -0.962 -0.95830340333092 -1.88009205583033 -4.3933 -0.9835 3616064 ACon1_001941 COc1cc(oc(=O)c1C)/C(=C/C(C)(O)C(C)O)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 A24 compound treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 -0.013 -0.00930340333091962 -0.0182523140728191 -0.1397 -0.6944 1099693 ACon1_001942 CC(C)(O)C(O)COc1c2occc2cc3ccc(=O)oc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B01 compound treatment 0.077 0.0658 0.15 0.077 0.0664 0.16 0.243 0.24669659666908 0.483993180015613 0.4553 0.8594 3498385 ACon1_001943 COC(=O)C1C(O)C=Cc2oc3cc(CO)cc(O)c3c(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B02 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 0.012 0.0156965966690804 0.0307950974592544 -0.1191 -0.5518 3554822 ACon1_001944 COc1cc(=O)oc(C(C)C(C)O)c1CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B03 compound treatment -0.083 -0.0942 -0.21 -0.8 -0.811 -1.91 -0.02 -0.0163034033309196 -0.0319855893017997 -1.242 -0.6472 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B04 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.058 -0.0543034033309196 -0.106537654830551 -0.2262 -0.8016 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B05 compound treatment -0.065 -0.0762 -0.17 -0.1 -0.111 -0.26 -0.003 6.9659666908038E-4 0.00136665054001028 -0.2485 -0.7974 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B06 compound treatment -0.75 -0.761 -1.72 -0.8 -0.811 -1.91 -2.225 -2.22130340333092 -4.35796728643068 -4.6076 -0.9112 3553933 ACon1_001948 CC1=CC(=O)C2=C(C)CCC3[C@H](OC(=O)C3=C)[C@@]12O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B07 compound treatment 0.1 0.0888 0.2 0.0 -0.0106 -0.02 0.151 0.15469659666908 0.303498705577583 0.2764 0.7586 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B08 compound treatment -0.385 -0.396 -0.89 -0.2 -0.211 -0.5 -0.134 -0.13030340333092 -0.255641785888055 -0.9492 -0.9017 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B09 compound treatment 0.385 0.374 0.84 -0.111 -0.122 -0.29 0.115 0.11869659666908 0.232870432971397 0.4558 0.4955 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B10 compound treatment 0.154 0.143 0.32 -0.1 -0.111 -0.26 -0.279 -0.27530340333092 -0.540116772774081 -0.2762 -0.4058 1011613 ACon1_001952 Oc1cc(=O)oc2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B11 compound treatment -1.385 -1.4 -3.15 -1.182 -1.19 -2.81 -1.757 -1.75330340333092 -3.43979974255027 -5.4227 -0.9966 2095401 ACon1_001953 CC(=CCCC1(C)Oc2c(C)cc3c4ccc(O)cc4[nH]c3c2C=C1)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B12 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.071 -0.0673034033309196 -0.13204230882723 -0.241 -0.8229 3558299 ACon1_001954 OCCCc1ccc(O)c(O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B13 mock treatment 0.0 -0.0112 -0.03 -0.154 -0.165 -0.39 0.156 0.15969659666908 0.313308187883998 -0.0572 -0.1147 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B14 mock treatment -0.25 -0.261 -0.59 -0.231 -0.242 -0.57 0.05 0.0536965966690804 0.105347162988006 -0.6072 -0.736 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B15 compound treatment 0.0 -0.0112 -0.03 0.556 0.545 1.28 -0.083 -0.0793034033309196 -0.155585066362625 0.6364 0.4923 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B16 compound treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 -0.005 -0.00130340333091962 -0.0025571423825556 -0.2846 -0.8192 3011353 ACon1_001956 Oc1ccccc1C(=O)/C=C/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B17 compound treatment -0.032 -0.0432 -0.1 -0.2 -0.211 -0.5 -0.112 -0.10830340333092 -0.21248006373983 -0.4649 -0.8487 909 ACon1_001957 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B18 compound treatment -0.15 -0.161 -0.36 0.0 -0.0106 -0.02 -0.011 -0.00730340333091962 -0.0143285211502532 -0.2324 -0.6377 1020611 ACon1_001958 Oc1cccc2oc(cc(=O)c12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B19 compound treatment 0.1 0.0888 0.2 -0.1 -0.111 -0.26 0.152 0.15569659666908 0.305460602038866 0.1418 0.3161 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B20 compound treatment 0.167 0.156 0.35 -0.2 -0.211 -0.5 0.01 0.0136965966690804 0.0268713045366885 -0.0677 -0.1114 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B21 compound treatment -0.615 -0.626 -1.41 -0.111 -0.122 -0.29 -0.19 -0.18630340333092 -0.365507987719899 -1.191 -0.8016 3557523 ACon1_001961 C/C/1=C\CC[C@@]2(C)O[C@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B22 compound treatment 0.538 0.527 1.19 0.1 0.0894 0.21 0.105 0.10869659666908 0.213251468358568 0.9302 0.7595 3177322 ACon1_001962 CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B23 compound treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 -0.167 -0.16330340333092 -0.320384369110392 -0.1137 -0.3212 3054971 ACon1_001963 O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 B24 compound treatment 0.0 -0.0112 -0.03 -0.111 -0.122 -0.29 0.102 0.10569659666908 0.207365778974719 -0.06 -0.1693 3557449 ACon1_001964 C[C@@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CCC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C01 compound treatment 0.429 0.418 0.94 0.267 0.256 0.6 0.553 0.55669659666908 1.09218108301332 1.5226 0.974 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C02 compound treatment -0.231 -0.242 -0.55 -0.25 -0.261 -0.61 -0.541 -0.53730340333092 -1.05413364563021 -1.2777 -0.9563 1034726 ACon1_001966 COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C03 compound treatment 0.0 -0.0112 -0.03 -0.364 -0.375 -0.88 0.691 0.69469659666908 1.36292279467037 0.2636 0.1624 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C04 compound treatment 0.083 0.0718 0.16 -0.1 -0.111 -0.26 -0.509 -0.50530340333092 -0.991352958869157 -0.6291 -0.6063 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C05 compound treatment -0.182 -0.193 -0.44 -0.083 -0.0936 -0.22 -0.074 -0.0703034033309196 -0.137927998211078 -0.4581 -0.9035 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C06 compound treatment -0.024 -0.0352 -0.08 0.1 0.0894 0.21 -0.157 -0.15330340333092 -0.300765404497562 -0.098 -0.2609 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C07 compound treatment -0.368 -0.379 -0.85 -1.267 -1.28 -3.01 -3.292 -3.28830340333092 -6.45131081061958 -5.9533 -0.8305 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C08 compound treatment 0.091 0.0798 0.18 0.2 0.189 0.45 0.497 0.50069659666908 0.98231488118148 0.9283 0.8489 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C09 compound treatment 0.357 0.346 0.78 0.0 -0.0106 -0.02 -0.885 -0.88130340333092 -1.72902602831154 -0.5626 -0.2966 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C10 compound treatment 0.077 0.0658 0.15 0.167 0.156 0.37 -0.004 -3.0340333091962E-4 -5.95245921272659E-4 0.2978 0.7505 1076495 ACon1_001974 CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C11 mock treatment -0.118 -0.129 -0.29 -0.267 -0.278 -0.65 -0.055 -0.0513034033309196 -0.100651965446703 -0.6032 -0.8355 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C12 mock treatment -0.077 -0.0882 -0.2 0.0 -0.0106 -0.02 0.114 0.11769659666908 0.230908536510114 0.0042 0.0137 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C13 compound treatment -1.0 -1.01 -2.28 0.182 0.171 0.4 0.126 0.12969659666908 0.254451294045509 -0.9362 -0.402 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C14 compound treatment 0.0 -0.0112 -0.03 0.364 0.353 0.83 0.166 0.16969659666908 0.332927152496827 0.6577 0.7341 3616150 ACon1_001976 CCCCCCC(=O)OC1OC(CO)C(O)C2OCC(COC12)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C15 mock treatment -0.25 -0.261 -0.59 0.0 -0.0106 -0.02 0.186 0.18969659666908 0.372165081722486 -0.1394 -0.2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C16 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.06 -0.0563034033309196 -0.110461447753117 -0.0927 -0.799 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C17 compound treatment -0.182 -0.193 -0.44 -0.083 -0.0936 -0.22 -0.434 -0.43030340333092 -0.844210724272937 -0.8659 -0.888 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C18 compound treatment -0.136 -0.147 -0.33 -0.222 -0.233 -0.55 -0.065 -0.0613034033309196 -0.120270930059532 -0.5769 -0.886 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C19 compound treatment -0.222 -0.233 -0.53 -0.429 -0.44 -1.03 -1.588 -1.58430340333092 -3.10823924059345 -2.695 -0.8123 1147 ACon1_001979 COc1c2ccoc2cc3oc(=O)ccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C20 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.127 -0.12330340333092 -0.241908510659074 -0.2766 -0.8569 3558157 ACon1_001980 COc1cc(O)c2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C21 compound treatment -0.692 -0.703 -1.58 -1.0 -1.01 -2.38 -1.519 -1.51530340333092 -2.97286838476493 -4.0041 -0.9711 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C22 compound treatment -0.167 -0.178 -0.4 -0.133 -0.144 -0.34 -0.205 -0.20130340333092 -0.394936434639143 -0.6549 -0.9971 3558367 ACon1_001982 C[C@@H]1C[C@H]2OC[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCc4ccoc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C23 compound treatment 0.176 0.165 0.37 0.176 0.165 0.39 -0.363 -0.35930340333092 -0.704916075521848 0.0322 0.0363 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 C24 compound treatment -0.154 -0.165 -0.37 -0.231 -0.242 -0.57 -0.185 -0.18130340333092 -0.355698505413485 -0.7484 -0.9759 3557295 ACon1_001984 C/C=C/C1=CC(=O)[C@H](O)[C@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D01 compound treatment -0.043 -0.0542 -0.12 0.125 0.114 0.27 0.138 0.14169659666908 0.277994051580905 0.2454 0.6048 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D02 compound treatment -0.409 -0.42 -0.95 -0.187 -0.198 -0.46 -0.177 -0.17330340333092 -0.340003333723221 -1.0115 -0.9125 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D03 compound treatment -0.095 -0.106 -0.24 -0.176 -0.187 -0.44 -0.555 -0.55130340333092 -1.08160019608817 -1.0161 -0.8527 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D04 compound treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 0.046 0.0496965966690804 0.0974995771428743 -0.065 -0.3085 3559657 ACon1_001988 COc1cc(O)c(C(=O)CCc2ccc(OC)c(OC)c2)c(OC)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D05 compound treatment -0.067 -0.0782 -0.18 0.143 0.132 0.31 0.568 0.57169659666908 1.12160952993257 0.7257 0.6164 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D06 compound treatment 0.294 0.283 0.64 0.222 0.211 0.5 0.325 0.32869659666908 0.644868689840814 1.0275 0.9935 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D07 compound treatment 0.0 -0.0112 -0.03 -1.571 -1.58 -3.72 -0.125 -0.12130340333092 -0.237984717736508 -2.3001 -0.6169 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D08 compound treatment -0.167 -0.178 -0.4 -0.167 -0.178 -0.42 -0.214 -0.21030340333092 -0.41259350279069 -0.7113 -0.9999 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D09 compound treatment -0.05 -0.0612 -0.14 0.067 0.0564 0.13 -0.159 -0.15530340333092 -0.304689197420128 -0.1789 -0.4972 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D10 compound treatment -0.105 -0.116 -0.26 -0.211 -0.222 -0.52 -0.04 -0.0363034033309196 -0.0712235185274585 -0.4933 -0.8393 3554007 ACon1_001994 CC1CC2C=CC3COC(=O)C3(C)C2CC1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D11 mock treatment -0.273 -0.284 -0.64 -0.312 -0.323 -0.76 -0.476 -0.47230340333092 -0.92661037564682 -1.3429 -0.9887 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D12 mock treatment 0.059 0.0478 0.11 -0.214 -0.225 -0.53 0.145 0.14869659666908 0.291727326809885 -0.0744 -0.1213 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D13 compound treatment 0.3 0.289 0.65 0.267 0.256 0.6 0.073 0.0766965966690804 0.150470781597514 0.811 0.9009 3559637 ACon1_001995 COC(=O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(OC(=O)C)C(C)(C)C5CCC4(C)C3(C)CC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D14 compound treatment 0.105 0.0938 0.21 0.087 0.0764 0.18 0.174 0.17769659666908 0.34862232418709 0.4272 0.9586 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D15 mock treatment -0.118 -0.129 -0.29 0.125 0.114 0.27 -0.092 -0.0883034033309196 -0.173242134514171 -0.1127 -0.2605 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D16 mock treatment -0.067 -0.0782 -0.18 -0.077 -0.0876 -0.21 -0.034 -0.0303034033309196 -0.0594521397597608 -0.255 -0.9188 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D17 compound treatment -0.429 -0.44 -0.99 -0.267 -0.278 -0.65 -0.592 -0.58830340333092 -1.15419036515564 -1.6162 -0.9759 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D18 compound treatment -1.437 -1.45 -3.26 -1.053 -1.06 -2.5 -0.753 -0.74930340333092 -1.47005569542219 -4.1779 -0.9566 3559519 ACon1_001998 C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C(=O)O)[C@@]1(C)CCc3ccoc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D19 compound treatment -1.875 -1.89 -4.25 -2.077 -2.09 -4.91 -2.046 -2.04230340333092 -4.00678781986103 -7.6033 -0.9962 1054601 ACon1_001999 Cc1cc2c3ccccc3[nH]c2c4C=CC(C)(C)Oc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D20 compound treatment 0.214 0.203 0.46 0.5 0.489 1.15 0.384 0.38769659666908 0.760620581056508 1.3678 0.9409 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D21 compound treatment -0.524 -0.535 -1.21 -0.4 -0.411 -0.97 -0.271 -0.26730340333092 -0.524421601083817 -1.5569 -0.954 3559469 ACon1_002001 CC1(C)CC2C1[C@@H](O)C/C(=C/CCC2=C)/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D22 compound treatment 0.235 0.224 0.5 0.0 -0.0106 -0.02 -0.075 -0.0713034033309196 -0.139889894672361 0.1961 0.3742 3557446 ACon1_002002 C[C@@]12C[C@H](O)C3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)C2CCC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D23 compound treatment -0.118 -0.129 -0.29 -0.125 -0.136 -0.32 -0.265 -0.26130340333092 -0.51265022231612 -0.6482 -0.9671 3559627 ACon1_002003 CCCCCCCCC#CCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 D24 compound treatment 0.176 0.165 0.37 0.071 0.0604 0.14 0.242 0.24569659666908 0.48203128355433 0.5749 0.9198 3557443 ACon1_002004 C[C@@]12C[C@H](O)C3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E01 mock treatment 0.063 0.0518 0.12 0.231 0.22 0.52 -0.169 -0.16530340333092 -0.324308162032958 0.1796 0.2884 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E02 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.064 -0.0603034033309196 -0.118309033598249 -0.0972 -0.7872 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E03 compound treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 0.058 0.0616965966690804 0.12104233467827 0.2882 0.6832 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E04 compound treatment -0.455 -0.466 -1.05 -0.3 -0.311 -0.73 -0.284 -0.28030340333092 -0.549926255080496 -1.346 -0.9663 3616208 ACon1_002006 OCC1OC(OC2OC=C(C(CC(=O)O)C2C=C)C(=O)O)C(O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E05 compound treatment 0.1 0.0888 0.2 0.0 -0.0106 -0.02 0.159 0.16269659666908 0.319193877267846 0.2855 0.7561 3616212 ACon1_002007 OC1C(O)C(COC(=O)/C=C/c2ccc(O)cc2)OC(OC(=O)/C=C/c3ccc(O)c(O)c3)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E06 compound treatment -0.182 -0.193 -0.44 0.0 -0.0106 -0.02 0.003 0.00669659666908038 0.0131380293077079 -0.2582 -0.5917 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E07 compound treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 0.085 0.0886965966690804 0.174013539132909 -0.1827 -0.4702 3555029 ACon1_002009 COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC5OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C5O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E08 compound treatment -0.091 -0.102 -0.23 0.077 0.0664 0.16 -0.189 -0.18530340333092 -0.363546091258616 -0.2526 -0.5518 3616218 ACon1_002010 CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(oc3c2)c5ccc(O)cc5)C(O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E09 mock treatment 0.133 0.122 0.27 0.0 -0.0106 -0.02 -3.099 -3.09530340333092 -6.07266479359197 -3.3619 -0.553 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E10 mock treatment -0.467 -0.478 -1.08 0.083 0.0724 0.17 -0.012 -0.00830340333091962 -0.0162904176115362 -0.5333 -0.4887 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E11 compound treatment -0.231 -0.242 -0.55 0.0 -0.0106 -0.02 0.15 0.15369659666908 0.3015368091163 -0.1554 -0.2491 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E12 compound treatment 0.0 -0.0112 -0.03 -0.75 -0.761 -1.79 -0.074 -0.0703034033309196 -0.137927998211078 -1.1272 -0.6281 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E13 compound treatment 0.0 -0.0112 -0.03 0.385 0.374 0.88 0.421 0.42469659666908 0.833210750123977 0.9751 0.804 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E14 compound treatment -0.083 -0.0942 -0.21 0.091 0.0804 0.19 0.163 0.16669659666908 0.327041463112978 0.1755 0.4049 3614428 ACon1_002014 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC(C(C)(C)O)C3(C)CCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E15 compound treatment 0.083 0.0718 0.16 -0.091 -0.102 -0.24 0.072 0.0756965966690804 0.148508885136231 0.0412 0.1271 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E16 compound treatment -0.273 -0.284 -0.64 -0.1 -0.111 -0.26 0.052 0.0556965966690804 0.109270955910572 -0.4569 -0.6528 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E17 mock treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.091 -0.0873034033309196 -0.171280238052888 0.008 0.0294 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E18 mock treatment -0.091 -0.102 -0.23 0.182 0.171 0.4 0.051 0.0546965966690804 0.107309059449289 0.1618 0.3395 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E19 compound treatment -0.091 -0.102 -0.23 -0.3 -0.311 -0.73 -0.033 -0.0293034033309196 -0.0574902432984779 -0.588 -0.7654 3616250 ACon1_002017 COc1cc(cc(O)c1OC)c2cc(O)c(OC)c(OC)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E20 compound treatment -0.182 -0.193 -0.44 0.231 0.22 0.52 -0.149 -0.14530340333092 -0.285070232807299 -0.1166 -0.1587 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E21 compound treatment 0.2 0.189 0.43 0.111 0.1 0.24 0.205 0.20869659666908 0.409441114486862 0.6185 0.9724 3616255 ACon1_002019 CC[C@H]1C(=O)CC2C3CCC4C[C@@H](O)[C@]5(O)C[C@]4(CO5)C3CC[C@]12C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E22 compound treatment 0.125 0.114 0.26 0.091 0.0804 0.19 -0.323 -0.31930340333092 -0.62644021707053 -0.1043 -0.1484 3558178 ACon1_002020 CC1(O)CCCC2(C)CCC(CC12)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E23 compound treatment -0.857 -0.868 -1.96 -0.091 -0.102 -0.24 -0.003 6.9659666908038E-4 0.00136665054001028 -1.267 -0.6427 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 E24 compound treatment -1.071 -1.08 -2.44 -0.364 -0.375 -0.88 -0.517 -0.51330340333092 -1.00704813055942 -2.4985 -0.898 3616265 ACon1_002022 CC(C)c1cc(O)c(C)c(c1O)c2c(C)c(O)cc(C(C)C)c2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F01 mock treatment 0.0 -0.0112 -0.03 0.154 0.143 0.34 -0.109 -0.10530340333092 -0.206594374355981 0.061 0.1538 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F02 mock treatment 0.077 0.0658 0.15 0.25 0.239 0.56 0.119 0.12269659666908 0.240718018816529 0.5498 0.8724 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F03 compound treatment -0.083 -0.0942 -0.21 -0.1 -0.111 -0.26 0.235 0.23869659666908 0.46829800832535 -0.0024 -0.0041 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F04 compound treatment -0.538 -0.549 -1.24 -0.455 -0.466 -1.1 -1.178 -1.17430340333092 -2.30386169146744 -2.6772 -0.9442 3559767 ACon1_002024 COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F05 compound treatment -0.545 -0.556 -1.25 -0.3 -0.311 -0.73 -0.792 -0.78830340333092 -1.54656965741223 -2.0385 -0.9613 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F06 compound treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 -0.013 -0.00930340333091962 -0.0182523140728191 0.0841 0.4389 1020610 ACon1_002026 Oc1ccc2oc(cc(=O)c2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F07 compound treatment -0.2 -0.211 -0.48 -0.5 -0.511 -1.2 -1.22 -1.21630340333092 -2.38626134284133 -2.346 -0.8645 3616280 ACon1_002027 CC(=CCCC(C)(O)C1Cc2cc(cc(CC=C(C)C)c2O1)C(=O)O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F08 compound treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 0.051 0.0546965966690804 0.107309059449289 0.1332 0.721 3616283 ACon1_002028 CCCCOC(=O)C(N)CCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F09 mock treatment -0.583 -0.594 -1.34 0.222 0.211 0.5 -0.036 -0.0323034033309196 -0.0633759326823267 -0.5227 -0.3655 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F10 mock treatment -0.308 -0.319 -0.72 0.2 0.189 0.45 -0.161 -0.15730340333092 -0.308612990342694 -0.3363 -0.3733 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F11 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.2 -0.19630340333092 -0.385126952332729 -0.3871 -0.8317 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F12 compound treatment 0.182 0.171 0.39 -0.222 -0.233 -0.55 0.059 0.0626965966690804 0.123004231139553 -0.0226 -0.0332 3553842 ACon1_002030 CC1(C)[C@@H]2CC[C@]3(C2)[C@H](CC[C@@H]3C1=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F13 compound treatment 0.4 0.389 0.88 0.308 0.297 0.7 0.218 0.22169659666908 0.43494576848354 1.1611 0.9653 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F14 compound treatment 0.214 0.203 0.46 -0.273 -0.284 -0.67 -0.807 -0.80330340333092 -1.57599810433147 -1.0311 -0.5821 3558542 ACon1_002032 COc1cc(/C=C/CO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F15 compound treatment -1.727 -1.74 -3.92 0.0 -0.0106 -0.02 0.027 0.0306965966690804 0.0602235443784985 -2.2416 -0.5721 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F16 compound treatment -0.476 -0.487 -1.1 -0.3 -0.311 -0.73 -0.281 -0.27730340333092 -0.544040565696647 -1.3699 -0.9602 3559439 ACon1_002034 C/C=C(/C)\C(=O)OC1Cc2c(OC1(C)C)ccc3ccc(=O)oc23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F17 mock treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 0.011 0.0146965966690804 0.0288332009979714 0.1385 0.5787 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F18 mock treatment 0.0 -0.0112 -0.03 0.16 0.149 0.35 -0.196 -0.19230340333092 -0.377279366487597 -0.0294 -0.057 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F19 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.081 -0.0773034033309196 -0.151661273440059 -0.2523 -0.8349 3559364 ACon1_002035 COc1cc2[nH]c3ccccc3c2cc1C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F20 compound treatment -0.25 -0.261 -0.59 -0.222 -0.233 -0.55 0.095 0.0986965966690804 0.193632503745738 -0.544 -0.658 1308020 ACon1_002036 COc1ccc(cc1)c2cc(=O)c3ccccc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F21 compound treatment 0.0 -0.0112 -0.03 -0.4 -0.411 -0.97 0.14 0.14369659666908 0.281917844503471 -0.4094 -0.4068 1112402 ACon1_002037 COc1ccc2ccc(=O)oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F22 compound treatment 0.167 0.156 0.35 0.1 0.0894 0.21 0.18 0.18369659666908 0.360393702954788 0.5323 0.9759 3557454 ACon1_002038 C[C@@]12CCC3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)C2CCC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F23 compound treatment 0.333 0.322 0.73 0.1 0.0894 0.21 -0.008 -0.00430340333091962 -0.00844283176640442 0.5354 0.7088 3559628 ACon1_002039 CCCCCCCCC#CCCCCCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 F24 compound treatment 0.091 0.0798 0.18 -0.111 -0.122 -0.29 0.281 0.28469659666908 0.558545245544365 0.2612 0.4002 3557444 ACon1_002040 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CCC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G01 compound treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 0.048 0.0516965966690804 0.10142337006544 0.2768 0.6645 3616293 ACon1_002041 CCC1CN2CCC3(C2CC1/C(=C/OC)/C(=O)OC)C(=O)Nc4cccc(O)c43 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G02 compound treatment -0.083 -0.0942 -0.21 0.091 0.0804 0.19 -1.464 -1.46030340333092 -2.86496407939436 -1.6674 -0.5792 3558908 ACon1_002042 CC1(C)CCC[C@@]2(C)C1CC(=O)c3cc(O)c(O)cc32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G03 mock treatment 0.0 -0.0112 -0.03 0.2 0.189 0.45 0.574 0.57769659666908 1.13338090870027 0.8971 0.7365 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G04 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.37 -0.36630340333092 -0.718649350750828 -0.4438 -0.6168 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G05 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.331 -0.32730340333092 -0.642135388760794 -0.5077 -0.7501 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G06 compound treatment -0.067 -0.0782 -0.18 0.1 0.0894 0.21 0.251 0.25469659666908 0.499688351705877 0.3082 0.5406 3616299 ACon1_002044 COC(=O)Cc1c(oc2cc(C)cc(O)c2c1=O)C(=CC(=O)O)Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G07 compound treatment 0.133 0.122 0.27 0.091 0.0804 0.19 -0.024 -0.0203034033309196 -0.0398331751469314 0.2448 0.7288 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G08 compound treatment 0.083 0.0718 0.16 -0.143 -0.154 -0.36 0.017 0.0206965966690804 0.0406045797656691 -0.0917 -0.2304 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G09 compound treatment 0.077 0.0658 0.15 -0.167 -0.178 -0.42 0.326 0.32969659666908 0.646830586302097 0.2179 0.2779 3553481 ACon1_002047 CC(C)(O)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G10 compound treatment 0.0 -0.0112 -0.03 0.467 0.456 1.07 -0.141 -0.13730340333092 -0.269375061117035 0.4498 0.4063 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G11 compound treatment 0.143 0.132 0.3 0.214 0.203 0.48 0.218 0.22169659666908 0.43494576848354 0.699 0.9821 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G12 compound treatment -0.133 -0.144 -0.32 0.308 0.297 0.7 0.042 0.0456965966690804 0.0896519912977426 0.2681 0.3452 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G13 compound treatment -0.077 -0.0882 -0.2 -0.364 -0.375 -0.88 -0.396 -0.39230340333092 -0.769658658744185 -1.0679 -0.8998 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G14 compound treatment -0.538 -0.549 -1.24 0.167 0.156 0.37 0.308 0.31169659666908 0.611516449999004 -0.1492 -0.1044 3616319 ACon1_002052 C/C=C\C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)\C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G15 compound treatment 0.167 0.156 0.35 0.2 0.189 0.45 0.002 0.00569659666908038 0.011176132846425 0.4665 0.822 3616320 ACon1_002053 C[C@@H]([C@H]1CC[C@](C)(O1)C=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G16 compound treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 0.49 0.49369659666908 0.968581605952499 0.7476 0.7254 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G17 compound treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 -0.075 -0.0713034033309196 -0.139889894672361 0.0139 0.0588 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G18 compound treatment -0.145 -0.156 -0.35 -0.134 -0.145 -0.34 -0.606 -0.60230340333092 -1.1816569156136 -1.0818 -0.8458 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G19 mock treatment 0.077 0.0658 0.15 0.0 -0.0106 -0.02 -0.132 -0.12830340333092 -0.251717992965489 -0.074 -0.2525 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G20 mock treatment -0.273 -0.284 -0.64 0.267 0.256 0.6 -0.015 -0.0113034033309196 -0.022176106995385 -0.0343 -0.039 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G21 compound treatment -0.538 -0.549 -1.24 -0.75 -0.761 -1.79 -0.892 -0.88830340333092 -1.74275930354052 -2.7539 -0.9879 3616329 ACon1_002057 CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G22 compound treatment 0.077 0.0658 0.15 -0.2 -0.211 -0.5 0.078 0.0816965966690804 0.160280263903928 -0.1078 -0.1991 3616332 ACon1_002058 OC1COC(OCC2OC(O[C@H](C#N)c3ccccc3)C(O)C(O)C2O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G23 compound treatment -0.308 -0.319 -0.72 -0.167 -0.178 -0.42 -0.122 -0.11830340333092 -0.232099028352659 -0.7906 -0.9153 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 G24 compound treatment -0.667 -0.678 -1.53 -1.0 -1.01 -2.38 -0.783 -0.77930340333092 -1.52891258926068 -3.1379 -0.9765 3616341 ACon1_002060 COc1c(O)c(C(=O)/C=C\c2ccccc2)c(OC)c(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H01 compound treatment 0.421 0.41 0.92 -0.062 -0.0726 -0.17 0.069 0.0726965966690804 0.142623195752382 0.5171 0.5442 3616345 ACon1_002061 CC1CCC2(C)C(CC(O)C(O)C32CO3)C1(C)CCC4=CC(O)OC4=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H02 compound treatment 0.056 0.0448 0.1 -0.16 -0.171 -0.4 0.01 0.0136965966690804 0.0268713045366885 -0.1578 -0.3806 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H03 mock treatment -0.125 -0.136 -0.31 -0.111 -0.122 -0.29 0.1 0.10369659666908 0.203441986052153 -0.2249 -0.4823 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H04 mock treatment 0.2 0.189 0.43 -0.154 -0.165 -0.39 -0.057 -0.0533034033309196 -0.104575758369268 -0.0382 -0.0653 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H05 compound treatment 0.143 0.132 0.3 0.467 0.456 1.07 0.266 0.26969659666908 0.529116798625121 1.097 0.8894 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H06 compound treatment -0.357 -0.368 -0.83 0.125 0.114 0.27 0.334 0.33769659666908 0.662525757992361 0.0588 0.0537 450 ACon1_002064 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H07 compound treatment 0.0 -0.0112 -0.03 -0.143 -0.154 -0.36 -0.042 -0.0383034033309196 -0.0751473114500244 -0.2665 -0.7205 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H08 compound treatment -0.25 -0.261 -0.59 -0.588 -0.599 -1.41 -1.189 -1.18530340333092 -2.32544255254156 -2.4955 -0.8971 3551814 ACon1_002066 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccc(O)cc3)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H09 compound treatment 0.235 0.224 0.5 0.333 0.322 0.76 0.396 0.39969659666908 0.784163338591903 1.1819 0.9833 3553447 ACon1_002067 CC(C)(C1CC[C@@]2(C)O[C@](C)(CCC2[C@@]1(C)CC(=O)O)C=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H10 compound treatment -0.45 -0.461 -1.04 -0.437 -0.448 -1.05 -0.447 -0.44330340333092 -0.869715378269615 -1.7102 -0.9965 3557584 ACon1_002068 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@@](C)(CCC[C@]12C)C=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H11 compound treatment -0.105 -0.116 -0.26 -0.5 -0.511 -1.2 -0.657 -0.65330340333092 -1.28171363513903 -1.5847 -0.8923 2321 ACon1_002069 COc1ccc2CC3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H12 compound treatment -0.187 -0.198 -0.45 -0.357 -0.368 -0.86 -0.351 -0.34730340333092 -0.681373317986453 -1.1505 -0.9684 3553497 ACon1_002070 CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](O)[C@@H]12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H13 compound treatment 0.118 0.107 0.24 0.2 0.189 0.45 0.874 0.87769659666908 1.72194984708515 1.3905 0.7747 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H14 compound treatment -0.429 -0.44 -0.99 0.435 0.424 1.0 -1.209 -1.20530340333092 -2.36468048176721 -1.3616 -0.4948 3559539 ACon1_002072 C[C@H]1CCC2OC32CC4(O)OC(=O)C(=C4[C@@H](OC(=O)C(=C)C)[C@]13C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H15 compound treatment -0.333 -0.344 -0.78 0.0 -0.0106 -0.02 0.044 0.0476965966690804 0.0935757842203084 -0.4082 -0.5222 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H16 compound treatment -0.214 -0.225 -0.51 0.083 0.0724 0.17 -0.413 -0.40930340333092 -0.803010898585995 -0.6583 -0.6821 3559651 ACon1_002074 COc1ccc2C(=O)/C(=C(\O)/c3ccccc3)/Oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H17 compound treatment -1.357 -1.37 -3.08 0.143 0.132 0.31 0.204 0.20769659666908 0.407479218025579 -1.3654 -0.4367 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H18 compound treatment -0.462 -0.473 -1.07 0.0 -0.0106 -0.02 -0.822 -0.81830340333092 -1.60542655125072 -1.557 -0.8078 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H19 mock treatment 0.0 -0.0112 -0.03 0.071 0.0604 0.14 -0.049 -0.0453034033309196 -0.0888805866790049 0.0162 0.0956 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H20 mock treatment -0.133 -0.144 -0.32 -0.067 -0.0776 -0.18 -0.113 -0.10930340333092 -0.214441960201113 -0.4168 -0.9693 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H21 compound treatment 0.063 0.0518 0.12 0.133 0.122 0.29 0.349 0.35269659666908 0.691954204911605 0.6332 0.8348 3559433 ACon1_002077 CC#CCc1cc2ccccc2c(=O)o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H22 compound treatment 0.0 -0.0112 -0.03 0.273 0.262 0.62 0.235 0.23869659666908 0.46829800832535 0.6122 0.7897 3557447 ACon1_002078 CC(=O)[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H23 compound treatment 0.118 0.107 0.24 0.286 0.275 0.65 -0.09 -0.0863034033309196 -0.169318341591605 0.4153 0.5836 3063892 ACon1_002079 COc1cc2ccc(=O)oc2cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 H24 compound treatment -0.467 -0.478 -1.08 -0.6 -0.611 -1.44 -0.595 -0.59130340333092 -1.16007605453949 -2.1213 -0.9923 3559653 ACon1_002080 O/C(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c2ccc(O)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I01 compound treatment -0.071 -0.0822 -0.19 -0.385 -0.396 -0.93 -0.377 -0.37330340333092 -0.732382625979809 -1.0671 -0.8902 3616365 ACon1_002081 C[C@]1(CN2C3C4C(O)[C@H]5C(O)C6[C@]73CC(=O)C1)C7[C@@H]2C[C@@]46CC5=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I02 compound treatment -0.167 -0.178 -0.4 -0.545 -0.556 -1.31 0.388 0.39169659666908 0.76846816690164 -0.5428 -0.3461 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I03 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 0.278 0.28169659666908 0.552659556160516 0.4906 0.7664 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I04 compound treatment -0.364 -0.375 -0.85 -0.2 -0.211 -0.5 -0.909 -0.90530340333092 -1.77611154338233 -1.7997 -0.8872 3559868 ACon1_002084 OC1C2NCCc3cc4OCOc4c(-c5ccccc15)c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I05 mock treatment 0.083 0.0718 0.16 -0.091 -0.102 -0.24 0.005 0.00869659666908038 0.0170618222302738 -0.0346 -0.1198 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I06 mock treatment 0.083 0.0718 0.16 0.083 0.0724 0.17 0.031 0.0346965966690804 0.0680711302236302 0.2311 0.9446 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I07 compound treatment 0.25 0.239 0.54 0.3 0.289 0.68 0.075 0.0786965966690804 0.15439457452008 0.793 0.8996 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I08 compound treatment -0.182 -0.193 -0.44 0.0 -0.0106 -0.02 -0.032 -0.0283034033309196 -0.055528346837195 -0.2978 -0.6774 3616379 ACon1_002086 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I09 compound treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 -0.228 -0.22430340333092 -0.440060053248651 -0.0461 -0.0788 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I10 compound treatment -0.5 -0.511 -1.15 -0.091 -0.102 -0.24 -0.011 -0.00730340333091962 -0.0143285211502532 -0.8115 -0.6895 3616383 ACon1_002088 CCCCCC(=O)Cc1cc(O)c(O)c2Oc3c(CCCCC)c(C(=O)O)c(O)cc3OC(=O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I11 compound treatment -0.143 -0.154 -0.35 0.0 -0.0106 -0.02 0.078 0.0816965966690804 0.160280263903928 -0.1225 -0.3193 3616384 ACon1_002089 OCC12OC2C(O)C3C=COC(OC4OC(COC(=O)/C=C/c5ccccc5)C(O)C(O)C4O)C31 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I12 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 0.298 0.30169659666908 0.591897485386175 0.1944 0.3058 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I13 compound treatment 0.143 0.132 0.3 0.077 0.0664 0.16 -0.131 -0.12730340333092 -0.249756096504206 0.1176 0.281 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I14 compound treatment -0.083 -0.0942 -0.21 0.091 0.0804 0.19 -0.029 -0.0253034033309196 -0.0496426574533461 -0.042 -0.1455 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I15 compound treatment 0.0 -0.0112 -0.03 0.273 0.262 0.62 -0.227 -0.22330340333092 -0.438098156787368 0.0889 0.1174 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I16 compound treatment -0.273 -0.284 -0.64 -0.1 -0.111 -0.26 -0.094 -0.0903034033309196 -0.177165927436737 -0.6223 -0.8719 959 ACon1_002094 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I17 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 0.018 0.0216965966690804 0.042566476226952 0.1315 0.6085 3557761 ACon1_002095 OCC1OC(OCC2OC(NCCc3ccc(O)cc3)C(O)C(O)C2O)C(O)C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I18 compound treatment 0.167 0.156 0.35 -0.051 -0.0616 -0.14 0.016 0.0196965966690804 0.0386426833043861 0.1415 0.3704 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I19 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 -0.098 -0.0943034033309196 -0.185013513281869 -0.0277 -0.1122 3616392 ACon1_002097 Cc1cc(O)c(O)c(c1)C(=O)C(=O)c2c(O)cc(O)cc2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I20 compound treatment -0.6 -0.611 -1.38 -1.0 -1.01 -2.38 -1.422 -1.41830340333092 -2.78256442802048 -3.7745 -0.9652 3552073 ACon1_002098 C/C=C/C=C/C(=O)C1=C(O)C(=C(O)C(C)(O)C1=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I21 mock treatment 0.455 0.444 1.0 0.0 -0.0106 -0.02 -0.468 -0.46430340333092 -0.910915203956556 0.0373 0.0276 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I22 mock treatment -0.231 -0.242 -0.55 0.091 0.0804 0.19 -0.035 -0.0313034033309196 -0.0614140362210438 -0.2414 -0.4155 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I23 compound treatment -0.235 -0.246 -0.55 -0.091 -0.102 -0.24 -0.362 -0.35830340333092 -0.702954179060565 -0.8642 -0.9323 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 I24 compound treatment -0.364 -0.375 -0.85 -0.1 -0.111 -0.26 -0.197 -0.19330340333092 -0.37924126294888 -0.8574 -0.8907 3553755 ACon1_002100 CC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J01 compound treatment -0.533 -0.544 -1.23 -0.154 -0.165 -0.39 -0.059 -0.0553034033309196 -0.108499551291834 -0.9943 -0.7703 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J02 compound treatment 0.286 0.275 0.62 -1.0 -1.01 -2.38 -2.37 -2.36630340333092 -4.64244227331671 -3.6952 -0.7035 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J03 compound treatment 0.091 0.0798 0.18 -0.2 -0.211 -0.5 0.073 0.0766965966690804 0.150470781597514 -0.0953 -0.1738 3616397 ACon1_002103 COc1cc(cc2cc(oc12)c3ccc4OCOc4c3)C(O)CCOC5OC(CO)C(O)C(O)C5O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J04 compound treatment -0.286 -0.297 -0.67 -0.1 -0.111 -0.26 -0.222 -0.21830340333092 -0.428288674480953 -0.7842 -0.9374 3559759 ACon1_002104 CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J05 mock treatment -0.1 -0.111 -0.25 0.0 -0.0106 -0.02 -0.058 -0.0543034033309196 -0.106537654830551 -0.2206 -0.8066 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J06 mock treatment 0.037 0.0258 0.06 0.436 0.425 1.0 -0.009 -0.00530340333091962 -0.0104047282276874 0.6054 0.6039 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J07 compound treatment -0.5 -0.511 -1.15 -0.6 -0.611 -1.44 -0.833 -0.82930340333092 -1.62700741232483 -2.4339 -0.9905 3616398 ACon1_002105 Cc1cc2c(CO)cc(O)cc2o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J08 compound treatment -0.091 -0.102 -0.23 -0.444 -0.455 -1.07 -0.475 -0.47130340333092 -0.924648479185537 -1.2842 -0.8966 1066 ACon1_002106 OC1OCC=C2OC(=O)C=C12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J09 compound treatment 0.182 0.171 0.39 0.111 0.1 0.24 -0.017 -0.0133034033309196 -0.0260998999179509 0.3436 0.7594 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J10 compound treatment 0.214 0.203 0.46 0.0 -0.0106 -0.02 0.191 0.19469659666908 0.381974564028901 0.4701 0.7884 3558451 ACon1_002108 CC1=C2CCC(C)(O)C=C2OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J11 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.415 -0.41130340333092 -0.806934691508561 -0.6306 -0.7435 3559926 ACon1_002109 CC1CCC(=C)/C(=C\C=C/CC1(C)CCC2=CCOC2=O)/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J12 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.017 -0.0133034033309196 -0.0260998999179509 0.0918 0.4302 3559949 ACon1_002110 C/C=C(/C)\C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J13 compound treatment -0.154 -0.165 -0.37 -0.077 -0.0876 -0.21 -0.59 -0.58630340333092 -1.15026657223307 -0.998 -0.8137 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J14 compound treatment 0.333 0.322 0.73 -0.25 -0.261 -0.61 -1.023 -1.01930340333092 -1.99976773996859 -1.0897 -0.4922 3083213 ACon1_002112 C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc32)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J15 compound treatment 0.364 0.353 0.8 -0.3 -0.311 -0.73 -0.031 -0.0273034033309196 -0.053566450375912 0.0064 0.0059 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J16 compound treatment 0.206 0.195 0.44 -0.2 -0.211 -0.5 -0.036 -0.0323034033309196 -0.0633759326823267 -0.0691 -0.1038 3559659 ACon1_002114 CC(=CCn1cnc(N)c2ncnc12)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J17 compound treatment -1.091 -1.1 -2.48 0.0 -0.0106 -0.02 -0.195 -0.19130340333092 -0.375317470026314 -1.6654 -0.6628 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J18 compound treatment -0.231 -0.242 -0.55 -0.05 -0.0606 -0.14 -1.038 -1.03430340333092 -2.02919618688783 -1.569 -0.745 2107849 ACon1_002116 C[C@@H]1CCC(=C)/C(=C\C=C/C[C@@]1(C)CCc2ccoc2)/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J19 compound treatment -0.1 -0.111 -0.25 0.1 0.0894 0.21 0.058 0.0616965966690804 0.12104233467827 0.0467 0.1337 1054600 ACon1_002117 COc1cc(C=O)cc2c3ccccc3[nH]c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J20 compound treatment 0.615 0.604 1.36 0.0 -0.0106 -0.02 0.181 0.18469659666908 0.362355599416071 0.9806 0.6961 1024517 ACon1_002118 COc1cc2CCNC(C)c2cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J21 mock treatment 0.0 -0.0112 -0.03 -0.125 -0.136 -0.32 -0.025 -0.0213034033309196 -0.0417950716082144 -0.2228 -0.6906 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J22 mock treatment 0.25 0.239 0.54 -1.2 -1.21 -2.85 0.039 0.0426965966690804 0.0837663019138937 -1.2851 -0.4432 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J23 compound treatment -0.182 -0.193 -0.44 -0.2 -0.211 -0.5 -0.209 -0.20530340333092 -0.402784020484275 -0.77 -0.9963 1528803 ACon1_002119 CC1(C)C2(C)CCC1(OC2=O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 J24 compound treatment 0.091 0.0798 0.18 0.2 0.189 0.45 0.068 0.0716965966690804 0.140661299291099 0.4424 0.8834 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K01 compound treatment 0.077 0.0658 0.15 -0.231 -0.242 -0.57 0.044 0.0476965966690804 0.0935757842203084 -0.1884 -0.3168 3553784 ACon1_002121 CC[C@@H]1[C@@H](O)N2[C@H]3C[C@@]45C(O)C3C1CC2[C@@H]5N(C)c6ccccc64 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K02 compound treatment 0.0 -0.0112 -0.03 0.143 0.132 0.31 -0.246 -0.24230340333092 -0.475374189551744 -0.1091 -0.1919 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K03 compound treatment -0.273 -0.284 -0.64 -0.2 -0.211 -0.5 -0.355 -0.35130340333092 -0.689220903831584 -1.0538 -0.991 3558174 ACon1_002123 CC(O)CCC1=CCC2C(CC1C)OC(=O)C2=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K04 compound treatment -0.273 -0.284 -0.64 -0.1 -0.111 -0.26 -0.288 -0.28430340333092 -0.557773840925627 -0.842 -0.9479 3559931 ACon1_002124 CC(=O)NCCCN(CCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)C)C(=O)/C=C/c2ccc(O)cc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K05 compound treatment -0.083 -0.0942 -0.21 0.182 0.171 0.4 0.299 0.30269659666908 0.593859381847458 0.4531 0.6053 3552912 ACon1_002125 C[C@]12O[C@@H]2CC3C(C)(C)CCC[C@]3(C)[C@]41CC[C@](C)(CC(=O)O)O4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K06 compound treatment -0.059 -0.0702 -0.16 -0.049 -0.0596 -0.14 0.019 0.0226965966690804 0.0445283726882349 -0.1465 -0.6785 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K07 mock treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 0.403 0.40669659666908 0.797896613820884 0.6491 0.7442 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K08 mock treatment 0.083 0.0718 0.16 0.091 0.0804 0.19 0.147 0.15069659666908 0.295651119732451 0.3734 0.966 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K09 compound treatment 0.4 0.389 0.88 0.25 0.239 0.56 -0.632 -0.62830340333092 -1.23266622360696 0.1195 0.074 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K10 compound treatment -0.062 -0.0732 -0.16 -0.133 -0.144 -0.34 0.283 0.28669659666908 0.562469038466931 0.0345 0.051 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K11 compound treatment -0.357 -0.368 -0.83 -0.25 -0.261 -0.61 -0.486 -0.48230340333092 -0.946229340259649 -1.3794 -0.9853 3616404 ACon1_002129 CC(C)C1CCC(=C2CCC(=CC12)C(=O)O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K12 compound treatment 0.0 -0.0112 -0.03 -0.077 -0.0876 -0.21 -0.075 -0.0713034033309196 -0.139889894672361 -0.2143 -0.856 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K13 compound treatment -0.462 -0.473 -1.07 -0.687 -0.698 -1.64 -1.53 -1.52630340333092 -2.99444924583904 -3.2921 -0.9203 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K14 compound treatment -0.286 -0.297 -0.67 -1.267 -1.28 -3.01 0.02 0.0236965966690804 0.0464902691495179 -2.0951 -0.6803 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K15 mock treatment 0.0 -0.0112 -0.03 0.273 0.262 0.62 0.275 0.27869659666908 0.546773866776668 0.6576 0.797 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K16 mock treatment -0.182 -0.193 -0.44 -0.1 -0.111 -0.26 0.1 0.10369659666908 0.203441986052153 -0.2841 -0.5199 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K17 compound treatment 0.133 0.122 0.27 0.0 -0.0106 -0.02 0.08 0.0836965966690804 0.164204056826494 0.239 0.7447 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K18 compound treatment -0.032 -0.0432 -0.1 0.071 0.0604 0.14 -0.008 -0.00430340333091962 -0.00844283176640442 0.021 0.1218 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K19 compound treatment -1.125 -1.14 -2.56 -0.455 -0.466 -1.1 -0.542 -0.53830340333092 -1.05609554209149 -2.7207 -0.9133 3616414 ACon1_002135 CC(C)(O)/C=C/C1=CC(O)C(C)(O)CC1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K20 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 0.123 0.12669659666908 0.248565604661661 -0.1027 -0.2172 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K21 compound treatment -0.824 -0.835 -1.88 -0.083 -0.0936 -0.22 -0.01 -0.00630340333091962 -0.0123666246889703 -1.2211 -0.6443 1116462 ACon1_002137 Nc1c(O)cccc1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K22 compound treatment 0.125 0.114 0.26 -0.4 -0.411 -0.97 0.26 0.26369659666908 0.517345419857423 -0.1108 -0.0985 3559068 ACon1_002138 COc1cc(cc(OC)c1OC)C2OC(C(C)C2C)c3cc(OC)c(OC)c(OC)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K23 mock treatment 0.071 0.0598 0.13 0.083 0.0724 0.17 -0.093 -0.0893034033309196 -0.175204030975454 0.0751 0.2689 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 K24 mock treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 -0.124 -0.12030340333092 -0.236022821275225 -0.2576 -0.8556 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L01 compound treatment 0.19 0.179 0.4 0.353 0.342 0.81 2.191 2.19469659666908 2.75716813069755 2.2896 0.7894 3615597 ACon1_002139 COC1OC(=O)C(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43CO4)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L02 compound treatment 0.222 0.211 0.48 -0.137 -0.148 -0.35 0.222 0.22569659666908 0.442793354328672 0.3296 0.4475 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L03 compound treatment -0.067 -0.0782 -0.18 -0.429 -0.44 -1.03 -0.116 -0.11230340333092 -0.220327649584962 -0.826 -0.7706 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L04 compound treatment -0.467 -0.478 -1.08 -0.294 -0.305 -0.72 -0.53 -0.52630340333092 -1.0325527845561 -1.6321 -0.9858 1091317 ACon1_002142 CC(C)CC(=O)CC1(C)CCC(O1)c2ccoc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L05 compound treatment 0.0 -0.0112 -0.03 -0.143 -0.154 -0.36 -0.08 -0.0763034033309196 -0.149699376978776 -0.3096 -0.7899 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L06 compound treatment -0.357 -0.368 -0.83 0.0 -0.0106 -0.02 0.238 0.24169659666908 0.474183697709199 -0.2197 -0.2298 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L07 mock treatment 0.214 0.203 0.46 -0.154 -0.165 -0.39 -0.052 -0.0483034033309196 -0.0947662760628537 -0.0143 -0.0236 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L08 mock treatment 0.0 -0.0112 -0.03 -0.077 -0.0876 -0.21 0.031 0.0346965966690804 0.0680711302236302 -0.0942 -0.4312 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L09 compound treatment 0.0 -0.0112 -0.03 0.143 0.132 0.31 0.051 0.0546965966690804 0.107309059449289 0.2273 0.6878 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L10 compound treatment -0.267 -0.278 -0.63 -0.812 -0.823 -1.94 -0.035 -0.0313034033309196 -0.0614140362210438 -1.5147 -0.7443 3558525 ACon1_002146 COC(=O)CCCCCCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L11 compound treatment -0.187 -0.198 -0.45 -0.429 -0.44 -1.03 -0.359 -0.35530340333092 -0.697068489676716 -1.2574 -0.9492 3558176 ACon1_002147 COc1cc(O)c2C(=O)[C@H](OC(=O)C)[C@H](Oc2c1)c3ccc(O)c(O)c3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L12 compound treatment 0.0 -0.0112 -0.03 0.133 0.122 0.29 0.044 0.0476965966690804 0.0935757842203084 0.2058 0.6771 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L13 compound treatment 0.1 0.0888 0.2 -0.125 -0.136 -0.32 -0.677 -0.67330340333092 -1.32095156436469 -0.8312 -0.6051 3559438 ACon1_002149 CC(C)CC(=O)OC1C(Oc2ccc3ccc(=O)oc3c12)C(C)(C)OC(=O)CC(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L14 compound treatment -0.437 -0.448 -1.01 -0.138 -0.149 -0.35 -1.515 -1.51130340333092 -2.96502079891979 -2.4969 -0.7922 3559513 ACon1_002150 C[C@]1(C[C@]23CCC4[C@](C)(CO)CCC[C@@]4(C)C3CC1)C=C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L15 mock treatment 0.067 0.0558 0.13 0.0 -0.0106 -0.02 -0.192 -0.18830340333092 -0.369431780642465 -0.155 -0.3964 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L16 mock treatment 0.267 0.256 0.58 0.056 0.0454 0.11 0.11 0.11369659666908 0.223060950664982 0.5234 0.8342 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L17 compound treatment -0.286 -0.297 -0.67 0.071 0.0604 0.14 0.223 0.22669659666908 0.444755250789955 -0.0479 -0.0587 3173755 ACon1_002151 C[C@@]12CC(=O)C3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@]1(O)C(=O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L18 compound treatment -2.143 -2.15 -4.86 -1.4 -1.41 -3.32 -0.719 -0.71530340333092 -1.40335121573857 -5.5295 -0.9145 3553165 ACon1_002152 CC#CC#C/C=C\1/OC2(OC=CC2OC(=O)C=C(C)C)C=C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L19 compound treatment -0.4 -0.411 -0.93 -1.154 -1.16 -2.74 -0.806 -0.80230340333092 -1.57403620787019 -3.0256 -0.9189 3616420 ACon1_002153 COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L20 compound treatment -0.133 -0.144 -0.32 0.214 0.203 0.48 -0.945 -0.94130340333092 -1.84673981598852 -0.9776 -0.5051 3557450 ACon1_002154 C[C@@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L21 compound treatment -1.0 -1.01 -2.28 -0.857 -0.868 -2.04 -1.45 -1.44630340333092 -2.8374975289364 -4.1325 -0.9904 1023016 ACon1_002155 COc1ccc2ccc(=O)oc2c1CC=C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L22 compound treatment 0.133 0.122 0.27 0.471 0.46 1.08 0.143 0.14669659666908 0.287803533887319 0.95 0.8234 3557458 ACon1_002156 C[C@@]12CCC3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)C2CC[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L23 mock treatment 0.19 0.179 0.4 -0.214 -0.225 -0.53 -0.015 -0.0113034033309196 -0.022176106995385 -0.0851 -0.128 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 L24 mock treatment -0.071 -0.0822 -0.19 -0.214 -0.225 -0.53 -0.127 -0.12330340333092 -0.241908510659074 -0.5516 -0.9045 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M01 compound treatment -0.286 -0.297 -0.67 -0.25 -0.261 -0.61 -0.564 -0.56030340333092 -1.09925726423972 -1.3753 -0.9646 3555864 ACon1_002157 OC(=O)CCCCCCCC(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M02 compound treatment 0.167 0.156 0.35 0.364 0.353 0.83 0.319 0.32269659666908 0.633097311073117 1.0483 0.9509 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M03 compound treatment 0.0 -0.0112 -0.03 -0.182 -0.193 -0.45 0.103 0.10669659666908 0.209327675436002 -0.1553 -0.3107 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M04 compound treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 -0.35 -0.34630340333092 -0.67941142152517 -0.6754 -0.8851 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M05 compound treatment -0.091 -0.102 -0.23 -0.182 -0.193 -0.45 -0.431 -0.42730340333092 -0.838325034889088 -0.8785 -0.8962 3553564 ACon1_002161 CC(C)c1cc2C(O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)C34)c2c(O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M06 compound treatment 0.091 0.0798 0.18 -0.051 -0.0616 -0.14 -0.161 -0.15730340333092 -0.308612990342694 -0.1579 -0.4097 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M07 compound treatment 0.0 -0.0112 -0.03 -0.1 -0.111 -0.26 -0.032 -0.0283034033309196 -0.055528346837195 -0.1968 -0.7365 3616426 ACon1_002163 CC1CC(=O)C2C(O)(C1)CC(O)C34OC4c5c(O)cccc5C(=O)C23O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M08 compound treatment -0.071 -0.0822 -0.19 -0.5 -0.511 -1.2 -0.534 -0.53030340333092 -1.04040037040123 -1.4011 -0.8758 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M09 mock treatment 0.1 0.0888 0.2 0.0 -0.0106 -0.02 -0.019 -0.0153034033309196 -0.0300236928405167 0.0839 0.4113 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M10 mock treatment -0.4 -0.411 -0.93 0.083 0.0724 0.17 0.13 0.13369659666908 0.262298879890641 -0.2853 -0.2917 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M11 compound treatment 0.118 0.107 0.24 -0.1 -0.111 -0.26 0.094 0.0976965966690804 0.191670607284455 0.0995 0.2469 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M12 compound treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 0.28 0.28369659666908 0.556583349083082 0.4432 0.7323 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M13 mock treatment 0.267 0.256 0.58 -0.077 -0.0876 -0.21 -0.184 -0.18030340333092 -0.353736608952202 0.0097 0.0138 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M14 mock treatment -0.083 -0.0942 -0.21 -0.167 -0.178 -0.42 -0.091 -0.0873034033309196 -0.171280238052888 -0.4626 -0.9273 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M15 compound treatment -0.25 -0.261 -0.59 -0.167 -0.178 -0.42 -0.289 -0.28530340333092 -0.55973573738691 -0.9042 -0.9899 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M16 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 0.211 0.21469659666908 0.421212493254559 0.4685 0.9295 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M17 compound treatment 0.091 0.0798 0.18 0.182 0.171 0.4 -0.067 -0.0633034033309196 -0.124194722982098 0.265 0.5777 3616436 ACon1_002169 CC1(CO)CC(=O)CC2(C)C1CCC3=C2COC3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M18 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.203 0.20669659666908 0.405517321564296 0.2052 0.5041 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M19 compound treatment 0.083 0.0718 0.16 -1.1 -1.11 -2.61 -0.346 -0.34230340333092 -0.671563835680038 -1.8027 -0.6671 3616437 ACon1_002171 CCCc1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M20 compound treatment -0.083 -0.0942 -0.21 -0.2 -0.211 -0.5 -1.355 -1.35130340333092 -2.65111736511452 -1.9392 -0.7168 3555795 ACon1_002172 O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc5ccccc15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M21 compound treatment 0.0 -0.0112 -0.03 -0.333 -0.344 -0.81 -0.363 -0.35930340333092 -0.704916075521848 -0.8882 -0.8279 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M22 compound treatment -0.182 -0.193 -0.44 0.2 0.189 0.45 0.046 0.0496965966690804 0.0974995771428743 0.0622 0.0986 3554747 ACon1_002174 COC1=CC(=O)CC(C)C21Oc3cc(OC)cc(OC)c3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M23 compound treatment 0.167 0.156 0.35 -0.182 -0.193 -0.45 -0.021 -0.0173034033309196 -0.0339474857630826 -0.0784 -0.1365 3554983 ACon1_002175 COc1cc(O)c2C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C3c2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 M24 compound treatment -0.909 -0.92 -2.07 -0.7 -0.711 -1.67 -0.914 -0.91030340333092 -1.78592102568875 -3.1937 -0.9958 3616440 ACon1_002176 Oc1ccc(CCCCC(=O)CCc2ccc(O)c(O)c2)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N01 compound treatment 0.0 -0.0112 -0.03 -0.214 -0.225 -0.53 0.01 0.0136965966690804 0.0268713045366885 -0.3041 -0.5741 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N02 compound treatment 0.083 0.0718 0.16 -0.909 -0.92 -2.16 -0.087 -0.0833034033309196 -0.163432652207757 -1.2499 -0.5745 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N03 compound treatment -0.091 -0.102 -0.23 -0.8 -0.811 -1.91 -0.266 -0.26230340333092 -0.514612118777403 -1.531 -0.7699 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N04 compound treatment 0.426 0.415 0.94 -0.2 -0.211 -0.5 -0.278 -0.27430340333092 -0.538154876312798 -0.0569 -0.0479 3553392 ACon1_002180 CC(=O)OCC#Cc1ccc(s1)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N05 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.041 -0.0373034033309196 -0.0731854149887414 0.0647 0.2885 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N06 compound treatment -0.133 -0.144 -0.32 0.6 0.589 1.39 -0.069 -0.0653034033309196 -0.128118515904664 0.539 0.3769 3559417 ACon1_002182 COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CCC3=CC(=O)OC3)C(=CC[C@@H]12)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N07 compound treatment 0.1 0.0888 0.2 0.0 -0.0106 -0.02 -0.021 -0.0173034033309196 -0.0339474857630826 0.0816 0.399 3616447 ACon1_002183 CNc1ccccc1C(=O)OC2OC(C)C(O)C(O)C2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N08 compound treatment 0.308 0.297 0.67 -0.111 -0.122 -0.29 -0.058 -0.0543034033309196 -0.106537654830551 0.1596 0.2171 3559635 ACon1_002184 CC(=CC(O)C/C(=C\CCC(C)(O)C=C)/C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N09 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.133 0.13669659666908 0.26818456927449 0.1259 0.4655 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N10 mock treatment 0.5 0.489 1.1 0.2 0.189 0.45 0.013 0.0166965966690804 0.0327569939205373 0.9123 0.7673 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N11 compound treatment 0.25 0.239 0.54 -0.3 -0.311 -0.73 -0.355 -0.35130340333092 -0.689220903831584 -0.509 -0.4466 3616448 ACon1_002185 CCC[C@@H](O)[C@H](O)[C@@H]1CC(=CC(=O)O1)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N12 compound treatment -0.273 -0.284 -0.64 -0.222 -0.233 -0.55 -0.319 -0.31530340333092 -0.618592631225399 -1.0429 -0.9978 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N13 mock treatment -0.25 -0.261 -0.59 0.143 0.132 0.31 -1.382 -1.37830340333092 -2.70408856956916 -1.7212 -0.6181 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N14 mock treatment 0.231 0.22 0.5 0.0 -0.0106 -0.02 0.147 0.15069659666908 0.295651119732451 0.4424 0.766 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N15 compound treatment -0.1 -0.111 -0.25 -0.182 -0.193 -0.45 -0.291 -0.28730340333092 -0.563659530309476 -0.7317 -0.956 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N16 compound treatment -0.212 -0.223 -0.5 -0.111 -0.122 -0.29 -0.034 -0.0303034033309196 -0.0594521397597608 -0.4899 -0.8421 3552715 ACon1_002188 C[C@@H]1CCC2[C@@H](C)C(=O)OC3O[C@@]4(C)CCC1[C@@]23OO4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N17 compound treatment 0.1 0.0888 0.2 0.0 -0.0106 -0.02 0.035 0.0386965966690804 0.075918716068762 0.1451 0.6729 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N18 compound treatment -0.294 -0.305 -0.69 -0.051 -0.0616 -0.14 -0.05 -0.0463034033309196 -0.0908424831402879 -0.5332 -0.7523 3559502 ACon1_002190 COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@H]4C[C@]3(CC4=C)CCC12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N19 compound treatment 0.1 0.0888 0.2 0.091 0.0804 0.19 0.034 0.0376965966690804 0.073956819607479 0.2675 0.938 3559390 ACon1_002191 Oc1ccc2C(=O)C(C(Oc2c1)c3ccc(O)c(O)c3)C4C(Oc5cc(O)ccc5C4=O)c6ccc(O)c(O)c6 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N20 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 -0.088 -0.0843034033309196 -0.16539454866904 -0.3417 -0.7855 3559784 ACon1_002192 O=C1/C(=C/2\Nc3ccccc3C2=O)/Nc4ccccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N21 compound treatment 0.0 -0.0112 -0.03 -0.333 -0.344 -0.81 -0.275 -0.27130340333092 -0.532269186928949 -0.7885 -0.8145 1090111 ACon1_002193 CC(=C)C1Cc2cc(ccc2O1)C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N22 compound treatment -0.545 -0.556 -1.25 -0.273 -0.284 -0.67 -0.013 -0.00930340333091962 -0.0182523140728191 -1.1195 -0.7883 3557455 ACon1_002194 C[C@@]12CCC3[C@@H](CCC4=CC(=O)C=C[C@]34C)C2CCC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N23 compound treatment 0.083 0.0718 0.16 0.0 -0.0106 -0.02 0.044 0.0476965966690804 0.0935757842203084 0.1331 0.7057 3553947 ACon1_002195 CC1=CCC[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 N24 compound treatment -0.182 -0.193 -0.44 -0.222 -0.233 -0.55 -0.091 -0.0873034033309196 -0.171280238052888 -0.6662 -0.9253 1737132 ACon1_002196 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O01 compound treatment 0.333 0.322 0.73 0.118 0.107 0.25 0.256 0.25969659666908 0.509497834012292 0.8589 0.9318 3554295 ACon1_002197 CCCCCCCC1OC(=O)CCC(O)/C=C/C(O)C1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O02 compound treatment -0.588 -0.599 -1.35 -0.375 -0.386 -0.91 -0.671 -0.66730340333092 -1.30918018559699 -2.0593 -0.9861 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O03 compound treatment -0.455 -0.466 -1.05 0.167 0.156 0.37 -0.146 -0.14230340333092 -0.27918454342345 -0.5554 -0.4839 3558022 ACon1_002199 C/C/1=C\[C@H](O)C2[C@H](OC(=O)C2=C)/C=C(\CO)/CCC1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O04 compound treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 -0.264 -0.26030340333092 -0.510688325854837 -0.578 -0.9358 3616451 ACon1_002200 CC(=O)N(O)CCCCCNC(=O)CC(O)(CC(=O)NCCCCCN(O)C(=O)C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O05 compound treatment -1.611 -1.62 -3.66 -1.6 -1.61 -3.79 -2.894 -2.89030340333092 -5.67047601902897 -7.5724 -0.9786 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O06 compound treatment 0.0 -0.0112 -0.03 0.5 0.489 1.15 0.593 0.59669659666908 1.17065694146464 1.3261 0.8075 3616299 ACon1_002202 COC(=O)Cc1c(oc2cc(C)cc(O)c2c1=O)C(=CC(=O)O)Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O07 compound treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 -0.117 -0.11330340333092 -0.222289546046245 -0.2496 -0.8596 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O08 compound treatment -0.077 -0.0882 -0.2 -0.091 -0.102 -0.24 0.033 0.0366965966690804 0.0719949231461961 -0.2111 -0.6618 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O09 compound treatment 0.45 0.439 0.99 0.0 -0.0106 -0.02 0.093 0.0966965966690804 0.189708710823172 0.6662 0.6613 3616458 ACon1_002205 COc1cc(O)c(C(=O)c2c(O)cc(C)cc2O)c(c1)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O10 compound treatment -0.214 -0.225 -0.51 0.0 -0.0106 -0.02 -0.181 -0.17730340333092 -0.347850919568353 -0.5082 -0.8253 1063449 ACon1_002206 COc1c(C)c(OCC=C(C)C)cc(CO)c1CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O11 mock treatment 0.071 0.0598 0.13 0.083 0.0724 0.17 -0.013 -0.00930340333091962 -0.0182523140728191 0.1657 0.7598 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O12 mock treatment 0.0 -0.0112 -0.03 -0.154 -0.165 -0.39 -0.039 -0.0353034033309196 -0.0692616220661755 -0.2781 -0.7055 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O13 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 -0.02 -0.0163034033309196 -0.0319855893017997 -0.2647 -0.6558 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O14 compound treatment -0.235 -0.246 -0.55 -1.5 -1.51 -3.55 -0.067 -0.0633034033309196 -0.124194722982098 -2.4438 -0.679 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O15 compound treatment 0.077 0.0658 0.15 -0.444 -0.455 -1.07 -0.031 -0.0273034033309196 -0.053566450375912 -0.5627 -0.5205 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O16 compound treatment 0.333 0.322 0.73 0.0 -0.0106 -0.02 0.101 0.10469659666908 0.205403882513436 0.523 0.6934 3616465 ACon1_002210 COC1OC2C(c3ccc4OCOc4c13)[N+](C)([O-])CCc5cc6OCOc6cc25 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O17 compound treatment -0.5 -0.511 -1.15 -0.467 -0.478 -1.12 -1.309 -1.30530340333092 -2.56087012789551 -2.7924 -0.9232 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O18 compound treatment -0.5 -0.511 -1.15 -0.364 -0.375 -0.88 -0.139 -0.13530340333092 -0.26545126819447 -1.3272 -0.9 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O19 compound treatment -0.333 -0.344 -0.78 -0.455 -0.466 -1.1 -0.735 -0.73130340333092 -1.4347415591191 -1.9086 -0.9715 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O20 compound treatment 0.0 -0.0112 -0.03 -0.091 -0.102 -0.24 -0.143 -0.13930340333092 -0.273298854039601 -0.3103 -0.8527 3554660 ACon1_002214 COC(=O)C1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(=C1c4ccc(O)cc4)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O21 compound treatment 0.063 0.0518 0.12 -0.417 -0.428 -1.01 -0.235 -0.23130340333092 -0.453793328477632 -0.7753 -0.6987 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O22 compound treatment -0.143 -0.154 -0.35 0.0 -0.0106 -0.02 -0.124 -0.12030340333092 -0.236022821275225 -0.3513 -0.8347 3558516 ACon1_002216 COC(=O)C(C(O)c1ccc(O)c(OC)c1)C(CO)Cc2ccc(O)c(OC)c2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O23 compound treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 -0.079 -0.0753034033309196 -0.147737480517493 -0.2066 -0.8673 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 O24 compound treatment 0.333 0.322 0.73 0.154 0.143 0.34 0.224 0.22769659666908 0.446717147251237 0.8715 0.9511 3616478 ACon1_002218 CC1CCC2(C)C(CC(O)C(O)C32CO3)C1(C)CCC4=CC(=O)OC4O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P01 compound treatment 0.05 0.0388 0.09 0.067 0.0564 0.13 0.032 0.0356965966690804 0.0700330266849132 0.1676 0.9647 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P02 compound treatment -0.071 -0.0822 -0.19 -0.2 -0.211 -0.5 0.102 0.10569659666908 0.207365778974719 -0.2732 -0.481 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P03 compound treatment 0.313 0.302 0.68 -0.125 -0.136 -0.32 -0.254 -0.25030340333092 -0.491069361242007 -0.0749 -0.0834 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P04 compound treatment -0.8 -0.811 -1.83 -0.786 -0.797 -1.87 -1.314 -1.31030340333092 -2.57067961020192 -3.6217 -0.9871 3559446 ACon1_002222 COc1cc2OC(C)(C)C=Cc2cc1C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P05 compound treatment -0.231 -0.242 -0.55 -0.133 -0.144 -0.34 -0.049 -0.0453034033309196 -0.0888805866790049 -0.5615 -0.8664 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P06 compound treatment 0.071 0.0598 0.13 0.067 0.0564 0.13 0.034 0.0376965966690804 0.073956819607479 0.1972 0.9706 3558178 ACon1_002224 CC1(O)CCCC2(C)CCC(CC12)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P07 compound treatment 0.133 0.122 0.27 -0.231 -0.242 -0.57 0.057 0.0606965966690804 0.119080438216987 -0.1008 -0.157 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P08 compound treatment 0.071 0.0598 0.13 0.231 0.22 0.52 0.502 0.50569659666908 0.992124363487895 0.95 0.8426 3559717 ACon1_002226 CC1(C)CC(=O)c2ccc(O)cc2O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P09 compound treatment -0.286 -0.297 -0.67 -0.154 -0.165 -0.39 -0.437 -0.43330340333092 -0.850096413656785 -1.1011 -0.9579 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P10 compound treatment -0.071 -0.0822 -0.19 0.188 0.177 0.42 -0.026 -0.0223034033309196 -0.0437569680694973 0.1088 0.2371 3557753 ACon1_002228 CC(O)/C=C/C1(O)C(=CC(=O)CC1(C)C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P11 mock treatment 0.053 0.0418 0.09 -0.214 -0.225 -0.53 0.017 0.0206965966690804 0.0406045797656691 -0.2272 -0.4221 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P12 mock treatment -0.143 -0.154 -0.35 0.077 0.0664 0.16 -0.224 -0.22030340333092 -0.432212467403519 -0.36 -0.6247 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P13 compound treatment -0.529 -0.54 -1.22 -0.067 -0.0776 -0.18 -0.397 -0.39330340333092 -0.771620555205468 -1.2538 -0.8629 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P14 compound treatment -0.467 -0.478 -1.08 -0.5 -0.511 -1.2 0.319 0.32269659666908 0.633097311073117 -0.9502 -0.5481 3553129 ACon1_002230 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]3(C)[C@H]1C=CC3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P15 compound treatment 0.125 0.114 0.26 0.167 0.156 0.37 0.239 0.24269659666908 0.476145594170482 0.6355 0.9714 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P16 compound treatment 0.0 -0.0112 -0.03 -0.071 -0.0816 -0.19 -0.027 -0.0233034033309196 -0.0457188645307803 -0.1517 -0.7629 3552697 ACon1_002232 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@@H](CCC2(O)CO)C3(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P17 compound treatment 0.0 -0.0112 -0.03 -0.143 -0.154 -0.36 -0.163 -0.15930340333092 -0.31253678326526 -0.4036 -0.8436 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P18 compound treatment -0.133 -0.144 -0.32 0.077 0.0664 0.16 0.529 0.53269659666908 1.04509556794253 0.506 0.4577 3559496 ACon1_002234 COC(=O)C[C@H](C)CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P19 compound treatment 0.2 0.189 0.43 -0.077 -0.0876 -0.21 0.087 0.0906965966690804 0.177937332055475 0.2295 0.4543 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P20 compound treatment 0.133 0.122 0.27 -0.154 -0.165 -0.39 -1.641 -1.63730340333092 -3.21221975304144 -1.9196 -0.5912 3557448 ACon1_002236 C[C@@]12CCC3[C@@H](CCc4cc(O)ccc34)C2CC[C@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P21 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.052 0.0556965966690804 0.109270955910572 0.0342 0.2975 3559463 ACon1_002237 C/C(=C\CCC(C)(O)C=C)/CCC(O)C(C)(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P22 compound treatment 0.313 0.302 0.68 0.8 0.789 1.86 0.13 0.13369659666908 0.262298879890641 1.6164 0.8102 3557457 ACon1_002238 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P23 compound treatment -1.722 -1.73 -3.91 -2.0 -2.01 -4.73 -2.412 -2.40830340333092 -4.72484192469059 -7.7142 -0.9962 3559434 ACon1_002239 CCCCCCCCCCCC=C=CCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2296 P24 compound treatment -0.429 -0.44 -0.99 -0.286 -0.297 -0.7 -0.713 -0.70930340333092 -1.39157983697088 -1.7791 -0.9638 3559647 ACon1_002240 COc1ccc2C(=O)/C(=C/c3ccccc3)/Oc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A01 compound treatment -0.25 -0.261 -0.59 -0.154 -0.165 -0.39 -0.374 -0.37030340333092 -0.72649693659596 -0.9829 -0.9712 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A02 compound treatment 0.0 -0.0112 -0.03 -0.75 -0.761 -1.79 -0.083 -0.0793034033309196 -0.155585066362625 -1.1374 -0.6332 3559403 ACon1_002242 O=CNCCc1c[nH]c2ccccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A03 compound treatment -0.583 -0.594 -1.34 -0.091 -0.102 -0.24 -0.064 -0.0603034033309196 -0.118309033598249 -0.9795 -0.7173 1060832 ACon1_002243 OCC(Cc1ccccc1)NC(=O)c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A04 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.365 -0.36130340333092 -0.708839868444414 -0.3197 -0.437 3555658 ACon1_002244 O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2)Cc3ccccc3)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A05 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.059 0.0626965966690804 0.123004231139553 0.1605 0.7318 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A06 compound treatment 0.071 0.0598 0.13 -0.117 -0.128 -0.3 -0.504 -0.50030340333092 -0.981543476562742 -0.6621 -0.6396 1032994 ACon1_002246 O=C1CC(Oc2ccccc12)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A07 compound treatment -0.167 -0.178 -0.4 0.0 -0.0106 -0.02 -0.169 -0.16530340333092 -0.324308162032958 -0.4335 -0.8388 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A08 compound treatment 0.091 0.0798 0.18 -0.2 -0.211 -0.5 -0.143 -0.13930340333092 -0.273298854039601 -0.3399 -0.5725 3557592 ACon1_002248 CC1(C)CCCC2(C)C(CCC(=C)C(O)CO)C(C)(O)CCC12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A09 compound treatment -0.5 -0.511 -1.15 -0.333 -0.344 -0.81 -0.521 -0.51730340333092 -1.01489571640455 -1.7178 -0.99 3559707 ACon1_002249 COc1ccc2C=C(COc2c1)c3cc(O)c(O)cc3OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A10 compound treatment 0.4 0.389 0.88 0.182 0.171 0.4 -0.032 -0.0283034033309196 -0.055528346837195 0.7068 0.7314 3559278 ACon1_002250 CC1=CC(=O)C[C@]2(C)CC[C@H](CC12)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A11 compound treatment 0.231 0.22 0.5 -0.1 -0.111 -0.26 0.212 0.21569659666908 0.423174389715842 0.3802 0.5419 3559492 ACon1_002251 C[C@@H]1CCC2C(=CC(=O)CC2(C)C)[C@@]1(C)CC/C(=C/CO)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A12 compound treatment -0.273 -0.284 -0.64 -0.3 -0.311 -0.73 -0.288 -0.28430340333092 -0.557773840925627 -1.1137 -0.994 3616487 ACon1_002252 CC1OC(=O)CC2C(=CC3CC(C)(C)CC321)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A13 mock treatment -0.25 -0.261 -0.59 0.071 0.0604 0.14 0.23 0.23369659666908 0.458488526018935 0.0069 0.0091 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A14 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.177 0.18069659666908 0.354508013570939 0.1758 0.4933 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A15 compound treatment -0.417 -0.428 -0.97 -0.455 -0.466 -1.1 -0.029 -0.0253034033309196 -0.0496426574533461 -1.2182 -0.834 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A16 compound treatment -1.545 -1.56 -3.51 -0.111 -0.122 -0.29 -0.237 -0.23330340333092 -0.457717121400197 -2.4546 -0.6916 1637425 ACon1_002254 Cc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A17 compound treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 0.064 0.0676965966690804 0.132813713445967 -0.2065 -0.5551 3558320 ACon1_002255 COc1cc(/C=C/C(=O)NCCCCNC(=O)C)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A18 compound treatment 0.308 0.297 0.67 0.0 -0.0106 -0.02 -0.077 -0.0733034033309196 -0.143813687594927 0.2889 0.4218 3553473 ACon1_002256 CC(C)(O)C1=CCC2(COC3C2)C1CCC3(O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A19 compound treatment -0.25 -0.261 -0.59 -0.1 -0.111 -0.26 -0.134 -0.13030340333092 -0.255641785888055 -0.6377 -0.9208 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A20 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.19 -0.18630340333092 -0.365507987719899 -0.2399 -0.6534 3616491 ACon1_002258 COc1cc(oc(=O)c1C)/C(=C/C(=C\C(=O)O)/C)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A21 compound treatment -1.308 -1.32 -2.97 -2.1 -2.11 -4.97 -3.661 -3.65730340333092 -7.17525060483298 -8.726 -0.9466 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A22 compound treatment 0.444 0.433 0.98 0.0 -0.0106 -0.02 0.156 0.15969659666908 0.313308187883998 0.7298 0.712 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A23 compound treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 -0.082 -0.0783034033309196 -0.153623169901342 -0.21 -0.8681 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 A24 compound treatment -0.091 -0.102 -0.23 -0.2 -0.211 -0.5 0.047 0.0506965966690804 0.0994614736041572 -0.3616 -0.6511 1062887 ACon1_002262 CC1C(=O)c2cc3OCOc3cc2CCN(C)Cc4c5OCOc5ccc14 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B01 compound treatment -0.294 -0.305 -0.69 -0.231 -0.242 -0.57 -0.582 -0.57830340333092 -1.13457140054281 -1.3803 -0.9563 1047225 ACon1_002263 COC1C(O)CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C1C(=O)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B02 mock treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 -0.055 -0.0513034033309196 -0.100651965446703 0.0366 0.1695 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B03 compound treatment -0.182 -0.193 -0.44 -0.111 -0.122 -0.29 -0.252 -0.24830340333092 -0.487145568319442 -0.6978 -0.9783 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B04 mock treatment -0.187 -0.198 -0.45 0.1 0.0894 0.21 -0.007 -0.00330340333091962 -0.00648093530512148 -0.1402 -0.2839 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B05 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.027 0.0306965966690804 0.0602235443784985 0.0059 0.0838 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B06 mock treatment -0.046 -0.0572 -0.13 -0.042 -0.0526 -0.12 0.403 0.40669659666908 0.797896613820884 0.3148 0.3851 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B07 compound treatment 0.2 0.189 0.43 0.2 0.189 0.45 0.457 0.46069659666908 0.903839022730162 1.0248 0.9369 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B08 mock treatment 0.667 0.656 1.48 0.222 0.211 0.5 0.108 0.11169659666908 0.219137157742417 1.2671 0.8045 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B09 compound treatment 0.3 0.289 0.65 0.3 0.289 0.68 0.272 0.27569659666908 0.540888177392819 1.0812 0.9954 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B10 mock treatment 0.091 0.0798 0.18 0.154 0.143 0.34 -0.011 -0.00730340333091962 -0.0143285211502532 0.2904 0.7589 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B11 compound treatment 0.385 0.374 0.84 0.1 0.0894 0.21 0.43 0.43369659666908 0.850867818275523 1.0992 0.9041 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B12 mock treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.078 -0.0743034033309196 -0.14577558405621 0.0053 0.023 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B13 mock treatment 0.5 0.489 1.1 0.077 0.0664 0.16 0.24 0.24369659666908 0.478107490631765 1.0024 0.8276 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B14 mock treatment 0.25 0.239 0.54 -0.833 -0.844 -1.98 0.179 0.18269659666908 0.358431806493505 -0.628 -0.3009 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B15 compound treatment 0.154 0.143 0.32 0.0 -0.0106 -0.02 -0.518 -0.51430340333092 -1.0090100270207 -0.4111 -0.388 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B16 mock treatment 0.94 0.929 2.09 0.0 -0.0106 -0.02 -0.066 -0.0623034033309196 -0.122232826520815 1.1238 0.5358 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B17 compound treatment -0.091 -0.102 -0.23 -0.1 -0.111 -0.26 0.087 0.0906965966690804 0.177937332055475 -0.1804 -0.4622 3555288 ACon1_002270 COc1ccc2CC3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2C54CCN3C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B18 mock treatment -0.054 -0.0652 -0.15 -0.042 -0.0526 -0.12 -0.01 -0.00630340333091962 -0.0123666246889703 -0.1634 -0.8489 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B19 compound treatment -0.111 -0.122 -0.28 -0.118 -0.129 -0.3 -0.035 -0.0313034033309196 -0.0614140362210438 -0.3691 -0.8923 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B20 mock treatment 0.25 0.239 0.54 0.111 0.1 0.24 -0.078 -0.0743034033309196 -0.14577558405621 0.363 0.5994 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B21 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.232 -0.22830340333092 -0.447907639093783 -0.1691 -0.3498 3559603 ACon1_002272 CC1(C)CCCC2C3(C)CCC(C)(CC3CCC21O)C(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B22 mock treatment -0.133 -0.144 -0.32 0.143 0.132 0.31 -0.008 -0.00430340333091962 -0.00844283176640442 -0.0126 -0.0281 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B23 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.108 -0.10430340333092 -0.204632477894698 -0.1471 -0.7081 3558670 ACon1_002273 Oc1ccc2c(cc3NC(=O)c4cc5OCOc5c2c34)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 B24 mock treatment -0.583 -0.594 -1.34 -0.1 -0.111 -0.26 -0.566 -0.56230340333092 -1.10318105716228 -1.5604 -0.8893 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C01 compound treatment -0.273 -0.284 -0.64 -0.571 -0.582 -1.37 -0.384 -0.38030340333092 -0.74611590120879 -1.5905 -0.944 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C02 compound treatment 0.0 -0.0112 -0.03 0.176 0.165 0.39 0.505 0.50869659666908 0.998010052871743 0.7863 0.7339 3559945 ACon1_002275 OC[C@H]1O[C@@H](OC(C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C03 compound treatment -2.0 -2.01 -4.53 -0.364 -0.375 -0.88 -2.005 -2.00130340333092 -3.92635006494843 -5.3929 -0.8897 3558659 ACon1_002276 CC(C)(O)c1ccc2c(CCC3C(C)(CCCC32C)C(=O)O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C04 compound treatment -0.462 -0.473 -1.07 -0.846 -0.857 -2.02 -2.163 -2.15930340333092 -4.23632970583114 -4.225 -0.8782 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C05 compound treatment -0.154 -0.165 -0.37 -0.083 -0.0936 -0.22 -0.646 -0.64230340333092 -1.26013277406492 -1.0696 -0.8028 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C06 compound treatment 0.0 -0.0112 -0.03 0.091 0.0804 0.19 0.207 0.21069659666908 0.413364907409428 0.3333 0.7321 3616509 ACon1_002279 CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C07 compound treatment -0.083 -0.0942 -0.21 -0.25 -0.261 -0.61 -0.257 -0.25330340333092 -0.496955050625856 -0.7634 -0.9342 3554995 ACon1_002280 COc1cc(O)cc2cc3OC(C)(O)CC(=O)c3c(O)c12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C08 compound treatment -1.154 -1.17 -2.63 -1.273 -1.28 -3.02 -1.216 -1.21230340333092 -2.3784137569962 -4.6329 -0.9952 3554703 ACon1_002281 COC(=O)c1cc(O)cc(O)c1C(=O)c2c(O)cc(C)cc2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C09 compound treatment 0.154 0.143 0.32 0.154 0.143 0.34 0.184 0.18769659666908 0.36824128879992 0.5933 0.9984 3559543 ACon1_002282 C[C@]12C[C@H]3OC(=O)C(=C)[C@H]3CC2C(=C)CC[C@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C10 compound treatment -0.143 -0.154 -0.35 0.313 0.302 0.71 -0.062 -0.0583034033309196 -0.114385240675683 0.1441 0.1801 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C11 mock treatment 0.0 -0.0112 -0.03 0.167 0.156 0.37 -0.043 -0.0393034033309196 -0.0771092079113073 0.1534 0.4071 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C12 mock treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 0.029 0.0326965966690804 0.0641473373010643 0.1005 0.664 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C13 compound treatment 0.0 -0.0112 -0.03 0.071 0.0604 0.14 0.053 0.0566965966690804 0.111232852371855 0.1317 0.7229 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C14 compound treatment 0.067 0.0558 0.13 -0.056 -0.0666 -0.16 0.014 0.0176965966690804 0.0347188903818202 0.0023 0.0111 3616510 ACon1_002285 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)C=CC(=O)C4(C)C3C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C15 mock treatment -0.143 -0.154 -0.35 0.231 0.22 0.52 -0.48 -0.47630340333092 -0.934457961491952 -0.4408 -0.3922 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C16 mock treatment -0.462 -0.473 -1.07 -1.143 -1.15 -2.71 -1.444 -1.44030340333092 -2.82572615016871 -3.814 -0.9393 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C17 compound treatment -0.846 -0.857 -1.93 -0.545 -0.556 -1.31 -1.155 -1.15130340333092 -2.25873807285794 -3.1742 -0.9776 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C18 compound treatment 0.143 0.132 0.3 -0.167 -0.178 -0.42 0.261 0.26469659666908 0.519307316318706 0.2302 0.3154 3559669 ACon1_002287 COC(=O)C1(C)CCCC(=C)C1CC/C(=C/CCC2=CC(=O)OC2)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C19 compound treatment 0.167 0.156 0.35 0.286 0.275 0.65 0.483 0.48669659666908 0.954848330723519 1.1281 0.9353 3555826 ACon1_002288 OC(=O)C1OC(=O)C(CCCCCCCCC=C)C1(O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C20 compound treatment -0.385 -0.396 -0.89 -0.167 -0.178 -0.42 -0.057 -0.0533034033309196 -0.104575758369268 -0.8171 -0.8242 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C21 compound treatment -0.769 -0.78 -1.76 -0.692 -0.703 -1.65 -0.172 -0.16830340333092 -0.330193851416806 -2.1602 -0.8868 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C22 compound treatment -0.214 -0.225 -0.51 -0.25 -0.261 -0.61 -0.19 -0.18630340333092 -0.365507987719899 -0.858 -0.9797 3616517 ACon1_002291 COC(=O)CC1(C/C=C(\C)/CCC=C(C)C)CC(=O)CCC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C23 compound treatment -0.071 -0.0822 -0.19 -0.25 -0.261 -0.61 -0.058 -0.0543034033309196 -0.106537654830551 -0.5224 -0.8047 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 C24 compound treatment 0.143 0.132 0.3 -0.187 -0.198 -0.46 0.024 0.0276965966690804 0.0543378549946496 -0.0654 -0.118 3069520 ACon1_002293 COc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D01 compound treatment -0.471 -0.482 -1.09 -0.353 -0.364 -0.86 -0.655 -0.65130340333092 -1.27778984221647 -1.859 -0.9873 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D02 mock treatment 0.476 0.465 1.05 0.063 0.0524 0.12 1.774 1.77769659666908 2.55152142027051 2.1492 0.7784 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D03 compound treatment -0.053 -0.0642 -0.14 -0.136 -0.147 -0.34 -0.004 -3.0340333091962E-4 -5.95245921272659E-4 -0.2829 -0.7567 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D04 mock treatment -0.533 -0.544 -1.23 -0.067 -0.0776 -0.18 -0.523 -0.51930340333092 -1.01881950932712 -1.4018 -0.8734 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D05 compound treatment 0.0 -0.0112 -0.03 -0.067 -0.0776 -0.18 0.018 0.0216965966690804 0.042566476226952 -0.0953 -0.5042 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D06 mock treatment 0.2 0.189 0.43 0.0 -0.0106 -0.02 -0.141 -0.13730340333092 -0.269375061117035 0.0758 0.1504 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D07 compound treatment 0.214 0.203 0.46 -0.154 -0.165 -0.39 -0.099 -0.0953034033309196 -0.186975409743152 -0.0675 -0.1076 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D08 mock treatment 0.222 0.211 0.48 0.188 0.177 0.42 0.292 0.29569659666908 0.580126106618477 0.8503 0.9907 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D09 compound treatment 0.0 -0.0112 -0.03 0.429 0.418 0.98 0.225 0.22869659666908 0.44867904371252 0.8128 0.7512 3616530 ACon1_002298 CC(C)(O)CCc1cc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2cc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D10 mock treatment 0.267 0.256 0.58 -0.421 -0.432 -1.02 0.12 0.12369659666908 0.242679915277812 -0.1131 -0.0949 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D11 mock treatment 0.235 0.224 0.5 0.0 -0.0106 -0.02 0.019 0.0226965966690804 0.0445283726882349 0.3026 0.5968 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D12 mock treatment 0.0 -0.0112 -0.03 0.333 0.322 0.76 0.104 0.10769659666908 0.211289571897285 0.5454 0.6923 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D13 compound treatment -0.059 -0.0702 -0.16 -0.071 -0.0816 -0.19 1.47 1.47369659666908 2.36258732819773 1.1619 0.4891 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D14 mock treatment 0.053 0.0418 0.09 0.211 0.2 0.47 1.188 1.19169659666908 2.14509633016037 1.5651 0.712 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D15 mock treatment 0.182 0.171 0.39 -0.053 -0.0636 -0.15 0.111 0.11469659666908 0.225022847126265 0.2659 0.5652 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D16 mock treatment -0.2 -0.211 -0.48 0.0 -0.0106 -0.02 0.092 0.0956965966690804 0.18774681436189 -0.1808 -0.3529 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D17 compound treatment -0.625 -0.636 -1.43 -0.625 -0.636 -1.5 -0.369 -0.36530340333092 -0.716687454289545 -2.1049 -0.9602 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D18 mock treatment 0.0 -0.0112 -0.03 -0.55 -0.561 -1.32 0.057 0.0606965966690804 0.119080438216987 -0.7072 -0.534 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D19 compound treatment -0.143 -0.154 -0.35 -0.133 -0.144 -0.34 -0.164 -0.16030340333092 -0.314498679726543 -0.5772 -0.9991 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D20 mock treatment 0.133 0.122 0.27 0.067 0.0564 0.13 0.476 0.47969659666908 0.941115055494538 0.7785 0.7869 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D21 compound treatment -0.462 -0.473 -1.07 -0.615 -0.626 -1.47 -0.465 -0.46130340333092 -0.905029514572708 -1.988 -0.9791 3559708 ACon1_002302 CC(OC(=O)/C=C(/C)\COC(=O)C)c1ccc(O)c(c1)C(=O)C=C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D22 mock treatment -0.214 -0.225 -0.51 0.333 0.322 0.76 0.015 0.0186965966690804 0.0366807868431032 0.1661 0.1818 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D23 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.02 0.0236965966690804 0.0464902691495179 -0.0021 -0.0355 3558805 ACon1_002303 CC1[C@@H]2CCC3(C)OC43C(O)C=C(C)C4[C@H]2OC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 D24 mock treatment 0.133 0.122 0.27 0.0 -0.0106 -0.02 0.136 0.13969659666908 0.274070258658339 0.3024 0.7779 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E01 mock treatment 0.077 0.0658 0.15 0.154 0.143 0.34 0.019 0.0226965966690804 0.0445283726882349 0.3062 0.8247 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E02 mock treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 -0.094 -0.0903034033309196 -0.177165927436737 -0.0388 -0.1732 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E03 compound treatment -0.5 -0.511 -1.15 -0.385 -0.396 -0.93 -0.359 -0.35530340333092 -0.697068489676716 -1.605 -0.9805 3616539 ACon1_002304 COc1cccc2C(=O)c3c(C(=O)c12)c(O)cc4CC(C)(O)CC(=O)c43 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E04 compound treatment -0.214 -0.225 -0.51 -0.133 -0.144 -0.34 -0.237 -0.23330340333092 -0.457717121400197 -0.7523 -0.9868 3616542 ACon1_002305 CC(O)/C=C/C1(O)C(C)CC(O)CC1(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E05 compound treatment 0.313 0.302 0.68 0.133 0.122 0.29 0.473 0.47669659666908 0.935229366110689 1.099 0.9221 1054502 ACon1_002306 COc1cc2n(C)c3ccccc3c(=O)c2c(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E06 compound treatment 0.231 0.22 0.5 0.3 0.289 0.68 0.487 0.49069659666908 0.962695916568651 1.235 0.9656 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E07 compound treatment 0.0 -0.0112 -0.03 0.083 0.0724 0.17 0.015 0.0186965966690804 0.0366807868431032 0.105 0.5963 3616548 ACon1_002308 CC(O)CC1CCC(O)C(C)C(=O)OC(CC(C)O)CCC(O)C(C)C(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E08 compound treatment 0.143 0.132 0.3 0.273 0.262 0.62 -0.032 -0.0283034033309196 -0.055528346837195 0.4959 0.7215 3559871 ACon1_002309 C/C=C\1/CN2C3Cc4c([nH]c5ccc(O)cc45)C2(O)CC1C3CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E09 mock treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.144 -0.14030340333092 -0.275260750500884 -0.2958 -0.8489 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E10 mock treatment 0.0 -0.0112 -0.03 -0.091 -0.102 -0.24 -0.069 -0.0653034033309196 -0.128118515904664 -0.2265 -0.8317 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E11 compound treatment -0.357 -0.368 -0.83 -0.167 -0.178 -0.42 -0.248 -0.24430340333092 -0.47929798247431 -0.997 -0.9537 3559551 ACon1_002310 C[C@H]1C[C@H]2OC(=O)C(=C2CC/C(=C/CC1=O)/C)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E12 compound treatment -0.143 -0.154 -0.35 0.0 -0.0106 -0.02 -0.089 -0.0853034033309196 -0.167356445130322 -0.3116 -0.8063 3616552 ACon1_002311 CC1CCC2C(=CC3(O)CC(C)(C)CC123)C(=O)OC4OC(C)C(O)C(O)C4O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E13 compound treatment 0.36 0.349 0.79 -0.083 -0.0936 -0.22 -0.062 -0.0583034033309196 -0.114385240675683 0.2608 0.3163 3420076 ACon1_002312 CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E14 compound treatment -0.071 -0.0822 -0.19 -0.5 -0.511 -1.2 0.006 0.00969659666908038 0.0190237186915567 -0.7894 -0.6495 3559755 ACon1_002313 CC1(CCCC(C)(C)C2C3CCC21)C3CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E15 compound treatment -0.077 -0.0882 -0.2 -0.583 -0.594 -1.4 -0.086 -0.0823034033309196 -0.161470755746474 -1.0142 -0.7144 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E16 compound treatment -0.167 -0.178 -0.4 -0.545 -0.556 -1.31 -0.105 -0.10130340333092 -0.19874678851085 -1.1012 -0.797 3559326 ACon1_002315 CC(=CCC/C(=C/CC(O)/C(=C/Cc1cc(ccc1O)C(=O)O)/C)/C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E17 mock treatment 0.286 0.275 0.62 -0.333 -0.344 -0.81 0.421 0.42469659666908 0.833210750123977 0.372 0.2828 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E18 mock treatment 0.083 0.0718 0.16 0.273 0.262 0.62 0.376 0.37969659666908 0.744925409366244 0.88 0.8971 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E19 compound treatment 0.4 0.389 0.88 0.417 0.406 0.96 0.042 0.0456965966690804 0.0896519912977426 1.1098 0.8536 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E20 compound treatment -0.071 -0.0822 -0.19 -0.182 -0.193 -0.45 -0.333 -0.32930340333092 -0.64605918168336 -0.7415 -0.9148 3616556 ACon1_002317 O=C(NCCCCNCCCNC(=O)/C=C/c1ccccc1)/C=C/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E21 compound treatment 0.2 0.189 0.43 0.25 0.239 0.56 0.359 0.36269659666908 0.711573169524434 0.9817 0.9794 3554770 ACon1_002318 COc1c(O)cc2C(Oc3cc4C(O)C(C)OC(=O)c4c(O)c3OC)C(C)OC(=O)c2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E22 compound treatment 0.526 0.515 1.16 0.333 0.322 0.76 0.258 0.26169659666908 0.513421626934857 1.4043 0.9499 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E23 compound treatment -0.067 -0.0782 -0.18 -0.056 -0.0666 -0.16 -0.008 -0.00430340333091962 -0.00844283176640442 -0.197 -0.8352 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 E24 compound treatment -0.533 -0.544 -1.23 -0.615 -0.626 -1.47 -0.365 -0.36130340333092 -0.708839868444414 -1.9671 -0.963 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F01 mock treatment 0.188 0.177 0.4 -0.5 -0.511 -1.2 0.136 0.13969659666908 0.274070258658339 -0.3051 -0.2356 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F02 mock treatment 0.231 0.22 0.5 0.167 0.156 0.37 -0.091 -0.0873034033309196 -0.171280238052888 0.3996 0.6239 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F03 compound treatment 0.091 0.0798 0.18 0.091 0.0804 0.19 -0.345 -0.34130340333092 -0.669601939218755 -0.1735 -0.2414 3212153 ACon1_002322 OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F04 mock treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 0.154 0.15769659666908 0.309384394961432 0.4751 0.7645 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F05 compound treatment 0.273 0.262 0.59 0.0 -0.0106 -0.02 0.112 0.11569659666908 0.226984743587548 0.4574 0.7228 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F06 mock treatment 0.091 0.0798 0.18 0.091 0.0804 0.19 0.077 0.0806965966690804 0.158318367442645 0.3045 0.9973 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F07 compound treatment 0.231 0.22 0.5 0.091 0.0804 0.19 0.393 0.39669659666908 0.778277649208054 0.8446 0.8968 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F08 mock treatment -0.083 -0.0942 -0.21 0.1 0.0894 0.21 0.3 0.30369659666908 0.595821278308741 0.3429 0.5144 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F09 mock treatment 0.417 0.406 0.91 0.111 0.1 0.24 0.088 0.0916965966690804 0.179899228516758 0.7684 0.799 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F10 mock treatment 0.111 0.0998 0.23 0.182 0.171 0.4 0.236 0.23969659666908 0.470259904786633 0.6342 0.9623 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F11 compound treatment 0.417 0.406 0.91 0.2 0.189 0.45 0.441 0.44469659666908 0.872448679349635 1.2891 0.9618 3616576 ACon1_002325 CC(=CCc1cc2C(=O)C(O)C(Oc2c3C(O)C(O)C(C)(C)Oc13)c4ccc(O)cc4)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F12 mock treatment 0.091 0.0798 0.18 0.111 0.1 0.24 -0.495 -0.49130340333092 -0.963886408411196 -0.3162 -0.3135 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F13 compound treatment -0.077 -0.0882 -0.2 0.067 0.0564 0.13 0.261 0.26469659666908 0.519307316318706 0.2617 0.4578 3616580 ACon1_002326 COc1cc(CC2COC(C2COC3OC(CO)C(O)C(O)C3O)c4ccc(O)c(OC)c4)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F14 mock treatment -0.143 -0.154 -0.35 0.25 0.239 0.56 0.123 0.12669659666908 0.248565604661661 0.2681 0.3792 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F15 compound treatment -0.182 -0.193 -0.44 -0.167 -0.178 -0.42 -0.346 -0.34230340333092 -0.671563835680038 -0.8803 -0.9751 2090754 ACon1_002327 COc1ccc(cc1O)C2CC(=O)c3c(O)cc(O)cc3O2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F16 mock treatment -0.077 -0.0882 -0.2 -0.1 -0.111 -0.26 0.227 0.23069659666908 0.452602836635086 -0.0036 -0.0065 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F17 mock treatment 0.0 -0.0112 -0.03 2.6 2.59 3.48 0.36 0.36369659666908 0.713535065985717 2.4057 0.6775 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F18 mock treatment 0.077 0.0658 0.15 0.1 0.0894 0.21 0.059 0.0626965966690804 0.123004231139553 0.2781 0.9749 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F19 compound treatment 0.167 0.156 0.35 0.091 0.0804 0.19 0.391 0.39469659666908 0.774353856285488 0.7591 0.8714 3559435 ACon1_002328 COc1c2occc2c(OCC(OC(=O)/C(=C\C)/C)C(C)(C)O)c3ccc(=O)oc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F20 mock treatment 0.083 0.0718 0.16 -0.1 -0.111 -0.26 0.068 0.0716965966690804 0.140661299291099 0.0245 0.0726 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F21 compound treatment 0.083 0.0718 0.16 0.111 0.1 0.24 0.019 0.0226965966690804 0.0445283726882349 0.2556 0.8818 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F22 mock treatment 0.1 0.0888 0.2 0.273 0.262 0.62 -0.05 -0.0463034033309196 -0.0908424831402879 0.4196 0.6402 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F23 compound treatment 0.273 0.262 0.59 0.0 -0.0106 -0.02 0.208 0.21169659666908 0.41532680387071 0.5661 0.784 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 F24 mock treatment 0.0 -0.0112 -0.03 0.111 0.1 0.24 -0.026 -0.0223034033309196 -0.0437569680694973 0.0966 0.3998 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G01 compound treatment -0.5 -0.511 -1.15 0.056 0.0454 0.11 0.159 0.16269659666908 0.319193877267846 -0.4193 -0.3493 3557489 ACon1_002331 CC12CC3(CC2C1CC34)CC(O)C5C(C)(CO)CCCC45C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G02 compound treatment -0.187 -0.198 -0.45 0.385 0.374 0.88 -0.001 0.00269659666908038 0.00529044346257616 0.2537 0.2569 3557405 ACon1_002332 CCCC(O)C(O)C1CC(=CC(=O)O1)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G03 mock treatment -0.286 -0.297 -0.67 -0.6 -0.611 -1.44 0.054 0.0576965966690804 0.113194748833138 -1.1507 -0.7242 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G04 mock treatment 0.859 0.848 1.91 0.091 0.0804 0.19 -0.007 -0.00330340333091962 -0.00648093530512148 1.2088 0.6295 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G05 compound treatment 0.091 0.0798 0.18 0.364 0.353 0.83 0.248 0.25169659666908 0.493802662322028 0.869 0.8835 3554767 ACon1_002333 COc1c(O)c2c(CCC3C(C)(C)CCC[C@@]32C(=O)O)cc1C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G06 compound treatment 0.076 0.0648 0.15 0.1 0.0894 0.21 0.121 0.12469659666908 0.244641811739095 0.3471 0.9799 3616588 ACon1_002334 COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G07 compound treatment -0.2 -0.211 -0.48 0.0 -0.0106 -0.02 -0.048 -0.0443034033309196 -0.086918690217722 -0.3394 -0.7004 1034509 ACon1_002335 Cc1cc(=O)c2COc3cc(O)c(O)c(C(=O)O)c3-c2o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G08 compound treatment -0.455 -0.466 -1.05 0.111 0.1 0.24 0.018 0.0216965966690804 0.042566476226952 -0.4457 -0.4135 3552648 ACon1_002336 C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@@H](O)CC(=O)O1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G09 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 0.082 0.0856965966690804 0.16812784974906 -0.0503 -0.1756 3557256 ACon1_002337 CC(=O)c1c(O)cc(O)cc1CC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G10 compound treatment 0.0 -0.0112 -0.03 0.333 0.322 0.76 -0.24 -0.23630340333092 -0.463602810784046 0.1557 0.1751 3555790 ACon1_002338 O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N4CCCC41 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G11 compound treatment -0.067 -0.0782 -0.18 -0.167 -0.178 -0.42 -0.021 -0.0173034033309196 -0.0339474857630826 -0.3625 -0.7973 3616592 ACon1_002339 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G12 compound treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 -0.199 -0.19530340333092 -0.383165055871446 -0.3686 -0.8231 3616597 ACon1_002340 CCCC1(O)Cc2c(O1)c3c(O)cccc3cc2C(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G13 compound treatment -0.222 -0.233 -0.53 -0.467 -0.478 -1.12 -0.563 -0.55930340333092 -1.09729536777844 -1.5856 -0.9575 3558181 ACon1_002341 COc1cc(ccc1O)C2OCC3C(OC(=O)C23)c4ccc5OCOc5c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G14 compound treatment 0.071 0.0598 0.13 -0.308 -0.319 -0.75 0.387 0.39069659666908 0.766506270440357 0.0877 0.0812 1029487 ACon1_002342 OCC(O)Cc1ccc2OCOc2c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G15 compound treatment -0.2 -0.211 -0.48 0.0 -0.0106 -0.02 0.108 0.11169659666908 0.219137157742417 -0.1627 -0.3101 3553721 ACon1_002343 CC(CCCCCC(O)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G16 compound treatment 2.739 2.73 3.39 0.091 0.0804 0.19 -0.234 -0.23030340333092 -0.451831432016349 1.8038 0.5271 3554667 ACon1_002344 COC(=O)C1(CO)C2Cc3c(C4CC1/C(=C\C)/CN42)n(C)c5ccccc35 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G17 compound treatment 0.077 0.0658 0.15 0.182 0.171 0.4 0.322 0.32569659666908 0.638983000456966 0.6874 0.8927 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G18 compound treatment 0.273 0.262 0.59 -0.022 -0.0326 -0.08 0.319 0.32269659666908 0.633097311073117 0.662 0.7619 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G19 mock treatment 0.182 0.171 0.39 0.0 -0.0106 -0.02 -0.074 -0.0703034033309196 -0.137927998211078 0.1283 0.3131 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G20 mock treatment -0.273 -0.284 -0.64 0.1 0.0894 0.21 -0.01 -0.00630340333091962 -0.0123666246889703 -0.2555 -0.3789 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G21 compound treatment -0.091 -0.102 -0.23 -0.111 -0.122 -0.29 -0.122 -0.11830340333092 -0.232099028352659 -0.4321 -0.9947 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G22 compound treatment 0.737 0.726 1.64 0.545 0.534 1.26 -0.522 -0.51830340333092 -1.01685761286584 1.0833 0.471 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G23 compound treatment 0.0 -0.0112 -0.03 -0.533 -0.544 -1.28 -0.027 -0.0233034033309196 -0.0457188645307803 -0.7792 -0.6089 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 G24 compound treatment -0.5 -0.511 -1.15 -0.889 -0.9 -2.12 -1.446 -1.44230340333092 -2.82964994309127 -3.5207 -0.9473 1011276 ACon1_002350 COc1ccc2CC3N(C)CCc4cc5OCOc5c(c34)-c2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H01 compound treatment -0.2 -0.211 -0.48 0.0 -0.0106 -0.02 -0.293 -0.28930340333092 -0.567583323232042 -0.6169 -0.8323 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H02 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.298 0.30169659666908 0.591897485386175 0.3128 0.5276 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H03 mock treatment 0.077 0.0658 0.15 0.071 0.0604 0.14 0.082 0.0856965966690804 0.16812784974906 0.2648 0.9974 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H04 mock treatment 0.071 0.0598 0.13 0.154 0.143 0.34 0.261 0.26469659666908 0.519307316318706 0.5725 0.9032 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H05 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.015 -0.0113034033309196 -0.022176106995385 -0.0417 -0.9984 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H06 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.327 0.33069659666908 0.64879248276338 0.3457 0.532 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H07 compound treatment -0.308 -0.319 -0.72 0.077 0.0664 0.16 0.43 0.43369659666908 0.850867818275523 0.1661 0.1476 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H08 mock treatment -0.154 -0.165 -0.37 -0.143 -0.154 -0.36 -0.193 -0.18930340333092 -0.371393677103748 -0.638 -0.9999 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H09 compound treatment 0.0 -0.0112 -0.03 0.231 0.22 0.52 -0.299 -0.29530340333092 -0.57935470199974 -0.0497 -0.0638 3616613 ACon1_002354 Oc1ccccc1Cc2c(O)cc(O)c3C(=O)C[C@@H](Oc23)c4ccccc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H10 mock treatment -0.071 -0.0822 -0.19 -0.529 -0.54 -1.27 -0.021 -0.0173034033309196 -0.0339474857630826 -0.8594 -0.6697 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H11 compound treatment 0.238 0.227 0.51 0.188 0.177 0.42 -0.1 -0.0963034033309196 -0.188937306204435 0.4271 0.6221 3558021 ACon1_002355 OCC1OC(C(O)C(O)C1O)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccc(O)c(O)c4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H12 mock treatment 0.2 0.189 0.43 0.357 0.346 0.81 0.384 0.38769659666908 0.760620581056508 1.1554 0.9683 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H13 compound treatment 0.059 0.0478 0.11 0.0 -0.0106 -0.02 0.113 0.11669659666908 0.228946640048831 0.1801 0.7081 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H14 mock treatment 0.154 0.143 0.32 0.217 0.206 0.49 0.22 0.22369659666908 0.438869561406106 0.7196 0.9866 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H15 compound treatment 0.071 0.0598 0.13 0.286 0.275 0.65 0.481 0.48469659666908 0.950924537800953 1.0009 0.864 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H16 mock treatment 0.133 0.122 0.27 0.0 -0.0106 -0.02 0.294 0.29769659666908 0.584049899541043 0.4814 0.7453 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H17 compound treatment -0.133 -0.144 -0.32 0.167 0.156 0.37 -0.401 -0.39730340333092 -0.7794681410506 -0.4252 -0.4616 3559631 ACon1_002358 COc1ccc(OC)c(/C=C/C(=O)O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H18 mock treatment 0.214 0.203 0.46 0.231 0.22 0.52 0.371 0.37469659666908 0.73511592705983 0.9877 0.9788 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H19 mock treatment 0.067 0.0558 0.13 0.154 0.143 0.34 -0.012 -0.00830340333091962 -0.0162904176115362 0.258 0.7159 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H20 mock treatment -0.071 -0.0822 -0.19 0.2 0.189 0.45 -0.952 -0.94830340333092 -1.8604730912175 -0.9238 -0.4806 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H21 compound treatment 0.133 0.122 0.27 0.389 0.378 0.89 0.418 0.42169659666908 0.827325060740128 1.1502 0.9231 3559126 ACon1_002359 CO[C@]1(OC[C@@H]2[C@H](OC[C@@]21O)c3ccc4OCOc4c3)c5ccc6OCOc6c5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H22 mock treatment 0.0 -0.0112 -0.03 0.333 0.322 0.76 -0.132 -0.12830340333092 -0.251717992965489 0.278 0.3477 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H23 compound treatment 0.286 0.275 0.62 0.278 0.267 0.63 0.013 0.0166965966690804 0.0327569939205373 0.7398 0.8373 3558476 ACon1_002360 COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c3ccc(O)c(OC)c3)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 H24 mock treatment 0.2 0.189 0.43 0.176 0.165 0.39 0.23 0.23369659666908 0.458488526018935 0.7351 0.9978 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I01 compound treatment -1.654 -1.67 -3.75 -0.077 -0.0876 -0.21 -0.342 -0.33830340333092 -0.663716249834906 -2.6692 -0.6993 1086162 ACon1_002361 COc1c2ccoc2c(OC)c3oc(=O)ccc13 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I02 compound treatment -0.071 -0.0822 -0.19 -0.167 -0.178 -0.42 0.098 0.10169659666908 0.199518193129587 -0.2329 -0.4672 3557472 ACon1_002362 COC1=CC(=O)CC(C)C21Oc3cc(OC)cc(O)c3C2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I03 compound treatment -0.231 -0.242 -0.55 -0.182 -0.193 -0.45 -0.002 0.00169659666908038 0.00332854700129322 -0.5748 -0.8103 3553181 ACon1_002363 CC(=C1CC[C@@]2(CO[C@@H]3C2)C1CC[C@]3(O)C(=O)O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I04 compound treatment -0.786 -0.797 -1.8 -0.417 -0.428 -1.01 -1.341 -1.33730340333092 -2.62365081465656 -3.1329 -0.9393 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I05 mock treatment 0.154 0.143 0.32 0.286 0.275 0.65 0.39 0.39369659666908 0.772391959824206 1.0059 0.9505 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I06 mock treatment 0.471 0.46 1.04 0.533 0.522 1.23 0.333 0.33669659666908 0.660563861531078 1.6893 0.9719 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I07 compound treatment 0.188 0.177 0.4 0.1 0.0894 0.21 -0.003 6.9659666908038E-4 0.00136665054001028 0.3524 0.7818 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I08 compound treatment -0.214 -0.225 -0.51 0.091 0.0804 0.19 0.186 0.18969659666908 0.372165081722486 0.0311 0.0473 3557433 ACon1_002366 C[C@]1([C@H](O)CC(=O)c2coc3C(=O)c4c5CCC(=O)c5ccc41)c23 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I09 compound treatment -0.733 -0.744 -1.68 0.077 0.0664 0.16 -0.197 -0.19330340333092 -0.37924126294888 -1.0972 -0.6354 3554518 ACon1_002367 CO[C@H]1C(=O)Nc2ccc(CC=C(C)C)c(O)c2[C@]1(O)c3ccc(OC)cc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I10 compound treatment 0.0 -0.0112 -0.03 0.167 0.156 0.37 0.276 0.27969659666908 0.54873576323795 0.5147 0.7785 3616630 ACon1_002368 COc1cc2oc(C)cc(=O)c2c(O)c1CSCC(O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I11 compound treatment -0.333 -0.344 -0.78 -0.417 -0.428 -1.01 -0.47 -0.46630340333092 -0.914838996879122 -1.5568 -0.9945 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I12 compound treatment -0.571 -0.582 -1.31 -0.5 -0.511 -1.2 -0.791 -0.78730340333092 -1.54460776095095 -2.3429 -0.9945 3616631 ACon1_002370 C/C=C/CCCCC(=O)C(C)C(=O)N1CCC=C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I13 compound treatment 0.25 0.239 0.54 0.0 -0.0106 -0.02 0.133 0.13669659666908 0.26818456927449 0.4513 0.7497 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I14 compound treatment 0.143 0.132 0.3 0.417 0.406 0.96 0.269 0.27269659666908 0.53500248800897 1.0324 0.9095 1403 ACon1_002372 COC(=O)C1=CCCN(C)C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I15 compound treatment -0.923 -0.934 -2.11 -0.5 -0.511 -1.2 -0.718 -0.71430340333092 -1.40138931927729 -2.7183 -0.9708 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I16 compound treatment -0.929 -0.94 -2.12 -0.5 -0.511 -1.2 -2.127 -2.12330340333092 -4.16570143322495 -4.3221 -0.8956 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I17 compound treatment 0.2 0.189 0.43 0.133 0.122 0.29 0.503 0.50669659666908 0.994086259949178 0.9859 0.881 3551981 ACon1_002375 C/C(=C\CCC1(C)C2CCC(C2)C1(C)O)/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I18 compound treatment 0.077 0.0658 0.15 0.182 0.171 0.4 0.214 0.21769659666908 0.427098182638408 0.5651 0.9327 3616633 ACon1_002376 COc1cc(cc2OCOc21)C3OCC4C(OCC34)c5ccc(OC)c(OC)c5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I19 compound treatment 0.094 0.0828 0.19 0.1 0.0894 0.21 -0.065 -0.0613034033309196 -0.120270930059532 0.1598 0.5224 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I20 compound treatment -0.071 -0.0822 -0.19 0.0 -0.0106 -0.02 -0.248 -0.24430340333092 -0.47929798247431 -0.398 -0.7737 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I21 mock treatment 0.263 0.252 0.57 0.273 0.262 0.62 0.22 0.22369659666908 0.438869561406106 0.9375 0.9905 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I22 mock treatment -0.4 -0.411 -0.93 0.0 -0.0106 -0.02 0.065 0.0686965966690804 0.13477560990725 -0.4716 -0.5034 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I23 compound treatment -0.2 -0.211 -0.48 0.0 -0.0106 -0.02 -0.397 -0.39330340333092 -0.771620555205468 -0.7347 -0.81 3559277 ACon1_002379 CC(=O)C12CC(CCC2(C)CCC1O)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 I24 compound treatment -0.214 -0.225 -0.51 0.0 -0.0106 -0.02 0.082 0.0856965966690804 0.16812784974906 -0.2103 -0.393 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J01 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.002 0.00569659666908038 0.011176132846425 -0.0225 -0.6049 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J02 mock treatment -0.077 -0.0882 -0.2 0.167 0.156 0.37 0.227 0.23069659666908 0.452602836635086 0.359 0.5826 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J03 compound treatment -0.182 -0.193 -0.44 -0.167 -0.178 -0.42 -0.013 -0.00930340333091962 -0.0182523140728191 -0.5031 -0.8334 3616640 ACon1_002382 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccccc3)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J04 mock treatment -0.417 -0.428 -0.97 0.273 0.262 0.62 0.19 0.19369659666908 0.380012667567618 0.0186 0.0154 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J05 mock treatment 0.091 0.0798 0.18 -0.3 -0.311 -0.73 0.002 0.00569659666908038 0.011176132846425 -0.3115 -0.4139 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J06 mock treatment 0.154 0.143 0.32 0.222 0.211 0.5 0.373 0.37669659666908 0.739039719982395 0.8997 0.9499 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J07 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 0.247 0.25069659666908 0.491840765860745 0.2551 0.5172 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J08 mock treatment 0.167 0.156 0.35 0.1 0.0894 0.21 -0.023 -0.0193034033309196 -0.0378712786856485 0.3024 0.7354 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J09 compound treatment 0.692 0.681 1.53 0.111 0.1 0.24 0.048 0.0516965966690804 0.10142337006544 1.081 0.6947 3616643 ACon1_002384 COc1cc(cc2CC(Oc21)C(=C)C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J10 mock treatment 0.7 0.689 1.55 0.182 0.171 0.4 0.022 0.0256965966690804 0.0504140620720838 1.1583 0.7217 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J11 compound treatment -0.182 -0.193 -0.44 -0.444 -0.455 -1.07 -0.461 -0.45730340333092 -0.897181928727576 -1.3868 -0.9484 3616644 ACon1_002385 CC(=CCc1cc2[C@@H]3COc4c(O)c(O)ccc4[C@@H]3Oc2cc1O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J12 mock treatment 0.273 0.262 0.59 0.0 -0.0106 -0.02 0.038 0.0416965966690804 0.0818044054526108 0.3736 0.6265 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J13 compound treatment 0.692 0.681 1.53 0.4 0.389 0.92 1.021 1.02469659666908 1.99029482052164 2.564 0.9585 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J14 mock treatment 0.214 0.203 0.46 0.083 0.0724 0.17 -0.024 -0.0203034033309196 -0.0398331751469314 0.3393 0.6932 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J15 compound treatment -0.182 -0.193 -0.44 -0.083 -0.0936 -0.22 -0.137 -0.13330340333092 -0.261527475271904 -0.5295 -0.9565 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J16 mock treatment 0.0 -0.0112 -0.03 0.182 0.171 0.4 -0.083 -0.0793034033309196 -0.155585066362625 0.1285 0.2967 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J17 compound treatment -0.091 -0.102 -0.23 -0.182 -0.193 -0.45 -0.098 -0.0943034033309196 -0.185013513281869 -0.5013 -0.927 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J18 mock treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 0.282 0.28569659666908 0.560507142005648 0.1867 0.3112 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J19 compound treatment 0.273 0.262 0.59 0.3 0.289 0.68 0.402 0.40569659666908 0.795934717359601 1.1934 0.9926 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J20 mock treatment 0.167 0.156 0.35 0.111 0.1 0.24 -0.096 -0.0923034033309196 -0.181089720359303 0.2346 0.5096 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J21 mock treatment -0.083 -0.0942 -0.21 0.111 0.1 0.24 0.216 0.21969659666908 0.431021975560974 0.2627 0.4906 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J22 mock treatment 0.364 0.353 0.8 0.091 0.0804 0.19 0.108 0.11169659666908 0.219137157742417 0.6949 0.8211 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J23 mock treatment 0.182 0.171 0.39 0.1 0.0894 0.21 0.117 0.12069659666908 0.236794225893963 0.4805 0.9637 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 J24 mock treatment 0.091 0.0798 0.18 -0.1 -0.111 -0.26 -0.12 -0.11630340333092 -0.228175235430094 -0.178 -0.4565 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K01 compound treatment 0.2 0.189 0.43 0.308 0.297 0.7 -0.358 -0.35430340333092 -0.695106593215433 0.2484 0.2312 3554199 ACon1_002390 CCc1c(O)cc(O)c2C(=O)C[C@@H](C)Oc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K02 compound treatment -1.0 -1.01 -2.28 0.083 0.0724 0.17 -0.191 -0.18730340333092 -0.367469884181182 -1.4297 -0.6176 3559924 ACon1_002391 CC1CCC(=C)/C(=C\C=C/CC1(C)CCC2=CC(=O)OC2O)/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K03 compound treatment 0.286 0.275 0.62 0.2 0.189 0.45 0.335 0.33869659666908 0.664487654453644 0.9986 0.9869 3558269 ACon1_002392 C[C@@]1(O)CCC[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K04 compound treatment 0.742 0.731 1.65 -0.182 -0.193 -0.45 -0.462 -0.45830340333092 -0.899143825188859 0.1704 0.0883 3559641 ACon1_002393 O/C(=C\C(=O)/C=C/c1ccccc1)/C=C/c2ccccc2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K05 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 0.24 0.24369659666908 0.478107490631765 0.3655 0.7147 3554959 ACon1_002394 COc1cc(O)c(C(=O)C)c(CC(=O)O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K06 compound treatment 0.444 0.433 0.98 0.216 0.205 0.48 -0.104 -0.10030340333092 -0.196784892049567 0.7287 0.6586 3616650 ACon1_002395 COc1cc(oc(=O)c1C)/C(=C/C(C)O)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K07 mock treatment -0.091 -0.102 -0.23 0.0 -0.0106 -0.02 0.026 0.0296965966690804 0.0582616479172155 -0.1137 -0.476 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K08 mock treatment -0.364 -0.375 -0.85 -0.2 -0.211 -0.5 -0.446 -0.44230340333092 -0.867753481808332 -1.2753 -0.9742 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K09 compound treatment -0.25 -0.261 -0.59 -0.5 -0.511 -1.2 -0.321 -0.31730340333092 -0.622516424147964 -1.3928 -0.944 3559867 ACon1_002396 COc1c(O)cc2CCNC3Cc4ccccc4-c1c32 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K10 compound treatment 0.545 0.534 1.2 -0.75 -0.761 -1.79 -0.306 -0.30230340333092 -0.59308797722872 -0.6807 -0.3044 3616653 ACon1_002397 CC(CCO)/C=C(/C)\C=C\C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K11 compound treatment -0.857 -0.868 -1.96 -0.357 -0.368 -0.86 -0.998 -0.99430340333092 -1.95072032843651 -2.7553 -0.9517 3558744 ACon1_002398 COc1cc(/C=C/CO)cc(OC)c1OC\C=C(/C)\CCC=C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K12 compound treatment -0.667 -0.678 -1.53 -0.2 -0.211 -0.5 -0.024 -0.0203034033309196 -0.0398331751469314 -1.1916 -0.7413 3616654 ACon1_002399 CC1CCCC[C@@H]2[C@@H](CC(=O)O1)[C@@H](O)C=CC2=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K13 compound treatment 0.0 -0.0112 -0.03 -0.562 -0.573 -1.35 -0.447 -0.44330340333092 -0.869715378269615 -1.2944 -0.8072 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K14 compound treatment 0.0 -0.0112 -0.03 -0.364 -0.375 -0.88 0.729 0.73269659666908 1.43747486019912 0.3066 0.1818 2732 ACon1_002401 Cc1cc(=O)oc2cc(O)ccc12 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K15 mock treatment -0.167 -0.178 -0.4 -0.273 -0.284 -0.67 -0.532 -0.52830340333092 -1.03647657747866 -1.2154 -0.9376 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K16 mock treatment -0.363 -0.374 -0.84 0.0 -0.0106 -0.02 0.074 0.0776965966690804 0.152432678058797 -0.4133 -0.482 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K17 compound treatment 0.083 0.0718 0.16 0.1 0.0894 0.21 0.043 0.0466965966690804 0.0916138877590255 0.2678 0.9537 3554976 ACon1_002402 COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)O)c(CO)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K18 compound treatment 0.4 0.389 0.88 -0.08 -0.0906 -0.21 -0.048 -0.0443034033309196 -0.086918690217722 0.3328 0.3673 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K19 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.162 -0.15830340333092 -0.310574886803977 -0.2082 -0.6661 3559928 ACon1_002404 COC1OC(=O)C(=C1)CCC2(C)C/C=C\C=C(\C(=O)O)/C(=C)CCC2C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K20 compound treatment -0.455 -0.466 -1.05 -0.333 -0.344 -0.81 -0.483 -0.47930340333092 -0.940343650875801 -1.6162 -0.9944 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K21 compound treatment -0.615 -0.626 -1.41 -0.077 -0.0876 -0.21 -0.372 -0.36830340333092 -0.722573143673394 -1.351 -0.8449 3557421 ACon1_002406 Cc1cc(O)cc(Oc2cc(C)cc(O)c2O)c1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K22 compound treatment 0.591 0.58 1.31 0.364 0.353 0.83 0.256 0.25969659666908 0.509497834012292 1.5287 0.9375 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K23 mock treatment 0.143 0.132 0.3 0.154 0.143 0.34 0.317 0.32069659666908 0.629173518150551 0.7296 0.9435 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 K24 mock treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 0.12 0.12369659666908 0.242679915277812 0.2036 0.7304 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L01 compound treatment 0.077 0.0658 0.15 -0.143 -0.154 -0.36 0.061 0.0646965966690804 0.126928024062118 -0.0496 -0.1209 3616659 ACon1_002408 C/C(=C\CCC(=C)C1(O)CCC(=CC1)C)/C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L02 mock treatment 0.231 0.22 0.5 -1.045 -1.06 -2.48 0.138 0.14169659666908 0.277994051580905 -0.9871 -0.3875 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L03 compound treatment -0.6 -0.611 -1.38 -0.562 -0.573 -1.35 -0.929 -0.92530340333092 -1.81534947260799 -2.6211 -0.9902 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L04 mock treatment 0.333 0.322 0.73 0.125 0.114 0.27 -0.013 -0.00930340333091962 -0.0182523140728191 0.5637 0.7283 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L05 compound treatment -0.187 -0.198 -0.45 -0.154 -0.165 -0.39 -0.085 -0.0813034033309196 -0.159508859285191 -0.5735 -0.9367 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L06 mock treatment 0.111 0.0998 0.23 0.143 0.132 0.31 0.139 0.14269659666908 0.279955948042188 0.4714 0.9915 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L07 mock treatment 0.353 0.342 0.77 0.0 -0.0106 -0.02 0.021 0.0246965966690804 0.0484521656108008 0.4584 0.5935 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L08 mock treatment 0.0 -0.0112 -0.03 0.214 0.203 0.48 0.284 0.28769659666908 0.564430934928214 0.5876 0.7936 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L09 compound treatment -0.059 -0.0702 -0.16 0.368 0.357 0.84 -0.155 -0.15130340333092 -0.296841611574997 0.2227 0.246 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L10 mock treatment 0.0 -0.0112 -0.03 0.071 0.0604 0.14 0.014 0.0176965966690804 0.0347188903818202 0.0876 0.5898 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L11 compound treatment 0.067 0.0558 0.13 0.077 0.0664 0.16 0.053 0.0566965966690804 0.111232852371855 0.2271 0.9899 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L12 mock treatment -0.067 -0.0782 -0.18 -0.095 -0.106 -0.25 -0.114 -0.11030340333092 -0.216403856662396 -0.3701 -0.9906 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L13 compound treatment -0.389 -0.4 -0.9 0.071 0.0604 0.14 -0.203 -0.19930340333092 -0.391012641716578 -0.6645 -0.6689 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L14 mock treatment 0.154 0.143 0.32 0.08 0.0694 0.16 -0.27 -0.26630340333092 -0.522459704622535 -0.0215 -0.0338 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L15 mock treatment 0.059 0.0478 0.11 -0.167 -0.178 -0.42 -0.075 -0.0713034033309196 -0.139889894672361 -0.2597 -0.5726 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L16 mock treatment 0.188 0.177 0.4 0.067 0.0564 0.13 0.063 0.0666965966690804 0.130851816984684 0.3823 0.8688 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L17 compound treatment 0.222 0.211 0.48 0.0 -0.0106 -0.02 0.016 0.0196965966690804 0.0386426833043861 0.2823 0.5913 3559686 ACon1_002414 COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc3ccc(O)c(OC)c3)cc1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L18 mock treatment 0.421 0.41 0.92 0.313 0.302 0.71 0.398 0.40169659666908 0.788087131514469 1.3991 0.9941 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L19 compound treatment 0.55 0.539 1.21 0.529 0.518 1.22 -0.137 -0.13330340333092 -0.261527475271904 1.2543 0.7205 3557479 ACon1_002415 CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccc(O)c(O)c3)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L20 mock treatment 0.0 -0.0112 -0.03 0.235 0.224 0.53 -0.501 -0.49730340333092 -0.975657787178893 -0.273 -0.2461 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L21 compound treatment 0.067 0.0558 0.13 0.316 0.305 0.72 -0.339 -0.33530340333092 -0.657830560451057 0.1077 0.1096 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L22 mock treatment 0.25 0.239 0.54 0.188 0.177 0.42 0.297 0.30069659666908 0.589935588924892 0.8924 0.9903 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L23 mock treatment -0.187 -0.198 -0.45 -0.071 -0.0816 -0.19 -0.012 -0.00830340333091962 -0.0162904176115362 -0.3781 -0.7773 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 L24 mock treatment -0.133 -0.144 -0.32 0.176 0.165 0.39 -0.088 -0.0843034033309196 -0.16539454866904 -0.0584 -0.1096 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M01 compound treatment -0.2 -0.211 -0.48 0.0 -0.0106 -0.02 -0.244 -0.24030340333092 -0.471450396629178 -0.5614 -0.8374 3557425 ACon1_002417 C/C=C(\C)/C(=O)OC1CCC(=O)OC1\C=C\C(O)C(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M02 compound treatment 0.067 0.0558 0.13 -0.071 -0.0816 -0.19 -0.463 -0.45930340333092 -0.901105721650142 -0.5584 -0.6005 3557333 ACon1_002418 Cc1cc2cc(O)cc(O)c2c(=O)o1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M03 compound treatment -1.154 -1.17 -2.63 -0.75 -0.761 -1.79 0.256 0.25969659666908 0.509497834012292 -2.2552 -0.7007 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M04 compound treatment -0.5 -0.511 -1.15 0.0 -0.0106 -0.02 -0.56 -0.55630340333092 -1.09140967839459 -1.3097 -0.8252 1110474 ACon1_002420 COc1ccc2c(=O)c(O)c(oc2c1)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M05 compound treatment 0.0 -0.0112 -0.03 -0.027 -0.0376 -0.09 0.419 0.42269659666908 0.829286957201411 0.4132 0.4952 3553164 ACon1_002421 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@H](OC[C@H]34)c5ccc6OCOc6c5 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M06 compound treatment -0.083 -0.0942 -0.21 -0.1 -0.111 -0.26 0.127 0.13069659666908 0.256413190506792 -0.1247 -0.2952 3557719 ACon1_002422 CCCCC/C=C/C=C/C(O)CCCCCCCC(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M07 compound treatment -0.077 -0.0882 -0.2 0.1 0.0894 0.21 0.004 0.00769659666908038 0.0150999257689909 0.0154 0.0532 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M08 compound treatment -0.143 -0.154 -0.35 -0.5 -0.511 -1.2 -0.706 -0.70230340333092 -1.3778465617419 -1.6896 -0.9081 3559706 ACon1_002424 COc1cc(O)c2c(=O)cc(oc2c1)c3cc(OC)c(OC)c(O)c3OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M09 mock treatment 0.133 0.122 0.27 0.0 -0.0106 -0.02 0.124 0.12769659666908 0.250527501122944 0.2888 0.7752 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M10 mock treatment 0.194 0.183 0.41 -0.182 -0.193 -0.45 -0.024 -0.0203034033309196 -0.0398331751469314 -0.0466 -0.076 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M11 compound treatment -1.267 -1.28 -2.88 -1.0 -1.01 -2.38 -1.513 -1.50930340333092 -2.96109700599723 -4.7455 -0.9956 3558746 ACon1_002425 COc1cc(/C=C/CO)ccc1OC\C=C(/C)\CCC=C(C)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M12 compound treatment 0.071 0.0598 0.13 0.0 -0.0106 -0.02 -0.039 -0.0353034033309196 -0.0692616220661755 0.0235 0.1529 3616671 ACon1_002426 COc1c(O)cc2C(Oc3cc(C)oc(=O)c3)C(C)OC(=O)c2c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M13 mock treatment -0.143 -0.154 -0.35 0.0 -0.0106 -0.02 0.008 0.0116965966690804 0.0229475116141226 -0.2018 -0.5778 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M14 mock treatment 0.067 0.0558 0.13 0.0 -0.0106 -0.02 0.013 0.0166965966690804 0.0327569939205373 0.0772 0.5831 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M15 compound treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.381 -0.37730340333092 -0.740230211824941 -0.4563 -0.6157 3554561 ACon1_002427 COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M16 compound treatment 0.083 0.0718 0.16 -0.5 -0.511 -1.2 -0.322 -0.31830340333092 -0.624478320609247 -0.9605 -0.7045 3616673 ACon1_002428 COC(=O)[C@]1(O)[C@H](O)C(=O)C(=C1/C=C/C)Cl 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M17 compound treatment 0.273 0.262 0.59 -0.027 -0.0376 -0.09 0.35 0.35369659666908 0.693916101372888 0.6903 0.7543 3554697 ACon1_002429 COC(=O)c1c(O)cc(C)cc1Oc2c(O)cc(OC)cc2CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M18 compound treatment 0.25 0.239 0.54 0.1 0.0894 0.21 0.348 0.35169659666908 0.689992308450322 0.8306 0.9228 3616676 ACon1_002430 COc1cc(O)cc(C)c1C(=O)OC2C(CO)OC(C2OC(=O)C)n3ccc(=O)[nH]c3=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M19 compound treatment 0.368 0.357 0.8 0.5 0.489 1.15 0.047 0.0506965966690804 0.0994614736041572 1.1865 0.8427 3616679 ACon1_002431 COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c3c(O)cc4cc(C)oc(=O)c4c3O)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M20 compound treatment -0.059 -0.0702 -0.16 0.0 -0.0106 -0.02 -0.2 -0.19630340333092 -0.385126952332729 -0.328 -0.7865 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M21 compound treatment -2.824 -2.84 -6.39 -2.75 -2.76 -6.49 -5.219 -5.21530340333092 -10.2318852915118 -13.3464 -0.9742 3552105 ACon1_002433 C/C=C/C1OC2=C(C(O)C1O)C(=O)OC2=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M22 compound treatment -0.462 -0.473 -1.07 -0.833 -0.844 -1.98 -0.836 -0.83230340333092 -1.63289310170868 -2.7043 -0.9719 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M23 compound treatment 0.143 0.132 0.3 0.333 0.322 0.76 0.308 0.31169659666908 0.611516449999004 0.9625 0.9449 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 M24 compound treatment 0.214 0.203 0.46 0.0 -0.0106 -0.02 0.081 0.0846965966690804 0.166165953287777 0.3455 0.7094 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N01 compound treatment 0.0 -0.0112 -0.03 0.143 0.132 0.31 -0.178 -0.17430340333092 -0.341965230184504 -0.0321 -0.0693 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N02 mock treatment -0.143 -0.154 -0.35 -0.071 -0.0816 -0.19 0.192 0.19569659666908 0.383936460490183 -0.0898 -0.1626 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N03 compound treatment -0.273 -0.284 -0.64 0.182 0.171 0.4 -0.365 -0.36130340333092 -0.708839868444414 -0.5462 -0.5268 3616685 ACon1_002438 CC(=CCc1cc2C(=O)[C@H](O)[C@H](Oc2c(CC=C(C)C)c1O)c3ccc(O)cc3)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N04 mock treatment 0.083 0.0718 0.16 0.2 0.189 0.45 0.115 0.11869659666908 0.232870432971397 0.4852 0.9186 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N05 compound treatment -0.727 -0.738 -1.66 -0.545 -0.556 -1.31 -0.868 -0.86430340333092 -1.69567378846973 -2.6942 -0.9936 3616688 ACon1_002439 C[C@]12C[C@H](OC(=O)[C@H]2CC[C@]3(C)[C@H]1CCC=C3C(=O)O)c4ccoc4 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N06 mock treatment 0.083 0.0718 0.16 -0.1 -0.111 -0.26 0.233 0.23669659666908 0.464374215402784 0.2114 0.3799 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N07 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.09 -0.0863034033309196 -0.169318341591605 -0.0082 -0.0332 3616690 ACon1_002440 COc1cc2C[C@H]3COC(=O)[C@@H]3Cc4cc5OCOc5cc4-c2c(OC)c1OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N08 mock treatment 0.417 0.406 0.91 0.2 0.189 0.45 0.01 0.0136965966690804 0.0268713045366885 0.8009 0.7869 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N09 mock treatment 0.25 0.239 0.54 0.111 0.1 0.24 0.177 0.18069659666908 0.354508013570939 0.6519 0.9496 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N10 mock treatment 0.364 0.353 0.8 0.182 0.171 0.4 0.214 0.21769659666908 0.427098182638408 0.9386 0.9493 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N11 compound treatment -0.273 -0.284 -0.64 0.2 0.189 0.45 0.026 0.0296965966690804 0.0582616479172155 -0.0789 -0.1008 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N12 mock treatment 0.0 -0.0112 -0.03 -0.222 -0.233 -0.55 -0.051 -0.0473034033309196 -0.0928043796015708 -0.384 -0.6913 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N13 mock treatment -0.077 -0.0882 -0.2 0.214 0.203 0.48 0.267 0.27069659666908 0.531078695086404 0.4682 0.631 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N14 mock treatment 0.357 0.346 0.78 -0.286 -0.297 -0.7 0.183 0.18669659666908 0.366279392338637 0.2587 0.2334 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N15 compound treatment -0.1 -0.111 -0.25 -0.1 -0.111 -0.26 0.027 0.0306965966690804 0.0602235443784985 -0.2601 -0.7103 3616695 ACon1_002442 COc1cc2nc3occc3c(OC)c2cc1OCC(O)C(C)(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N16 mock treatment 0.273 0.262 0.59 -0.1 -0.111 -0.26 0.259 0.26269659666908 0.51538352339614 0.4881 0.5912 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N17 compound treatment 0.091 0.0798 0.18 0.091 0.0804 0.19 0.13 0.13369659666908 0.262298879890641 0.3645 0.985 3559633 ACon1_002443 C/C(=C/CCC(C)(O)C=C)/CCC(=O)C(C)(C)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N18 mock treatment 0.167 0.156 0.35 0.0 -0.0106 -0.02 0.39 0.39369659666908 0.772391959824206 0.6344 0.7473 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N19 compound treatment 0.273 0.262 0.59 0.3 0.289 0.68 0.319 0.32269659666908 0.633097311073117 1.0993 0.9983 3558393 ACon1_002444 CC(C)C1CCC(=CCCC2(C)OC2C1OC3OC(COC(=O)C)C(O)C(O)C3O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N20 mock treatment 0.417 0.406 0.91 0.0 -0.0106 -0.02 0.063 0.0666965966690804 0.130851816984684 0.5893 0.6375 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N21 compound treatment -0.692 -0.703 -1.58 0.0 -0.0106 -0.02 0.005 0.00869659666908038 0.0170618222302738 -0.9196 -0.5801 3558493 ACon1_002445 COc1cc(CC2COC(C2COC(=O)/C=C/c3ccc(O)cc3)c4ccc(O)c(OC)c4)ccc1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N22 mock treatment 0.385 0.374 0.84 0.182 0.171 0.4 0.262 0.26569659666908 0.521269212779989 1.0203 0.9537 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N23 mock treatment -0.167 -0.178 -0.4 0.273 0.262 0.62 0.156 0.15969659666908 0.313308187883998 0.3054 0.3816 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 N24 mock treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.098 -0.0943034033309196 -0.185013513281869 -0.0173 -0.0667 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O01 compound treatment -0.25 -0.261 -0.59 -0.417 -0.428 -1.01 -0.058 -0.0543034033309196 -0.106537654830551 -0.9821 -0.8392 3557529 ACon1_002446 COc1cc(OC)c2C(=O)CC(Oc2c1O)c3ccccc3 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O02 compound treatment 0.071 0.0598 0.13 -0.538 -0.549 -1.29 0.127 0.13069659666908 0.256413190506792 -0.5192 -0.3925 3559907 ACon1_002447 CC1(C2CC3CC21)C3(C)CCC(O)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O03 compound treatment -0.562 -0.573 -1.29 -0.091 -0.102 -0.24 0.273 0.27669659666908 0.542850073854102 -0.5705 -0.4013 3559525 ACon1_002448 O[C@]12CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC(=O)C1=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O04 compound treatment -0.769 -0.78 -1.76 -2.0 -2.01 -4.73 -2.175 -2.17130340333092 -4.25987246336653 -6.2055 -0.9397 3559658 ACon1_002449 COc1ccc(CCC(=O)c2ccc(OC)cc2O)cc1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O05 compound treatment 0.0 -0.0112 -0.03 0.1 0.0894 0.21 -0.097 -0.0933034033309196 -0.183051616820586 0.0012 0.0044 360 ACon1_002450 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O06 compound treatment 0.038 0.0268 0.06 0.231 0.22 0.52 0.037 0.0406965966690804 0.0798425089913278 0.3804 0.7203 3555974 ACon1_002451 OCCCCCCC(C(=O)O)C(=C)C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O07 compound treatment -0.182 -0.193 -0.44 -0.4 -0.411 -0.97 -0.555 -0.55130340333092 -1.08160019608817 -1.4335 -0.9468 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O08 compound treatment 0.091 0.0798 0.18 0.0 -0.0106 -0.02 -0.059 -0.0553034033309196 -0.108499551291834 0.0269 0.127 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O09 compound treatment -0.412 -0.423 -0.95 0.091 0.0804 0.19 0.156 0.15969659666908 0.313308187883998 -0.2606 -0.2551 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O10 compound treatment 0.35 0.339 0.76 -0.625 -0.636 -1.5 0.063 0.0666965966690804 0.130851816984684 -0.3468 -0.2059 3616698 ACon1_002455 CC1CCC(O)C2C=CC(C)(O)C(C)(C12)C(=O)CCO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O11 mock treatment 0.077 0.0658 0.15 -0.083 -0.0936 -0.22 0.333 0.33669659666908 0.660563861531078 0.3399 0.4775 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O12 mock treatment -0.077 -0.0882 -0.2 -0.333 -0.344 -0.81 -0.145 -0.14130340333092 -0.277222646962167 -0.7415 -0.8452 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O13 compound treatment -1.375 -1.39 -3.12 -1.6 -1.61 -3.79 -3.526 -3.52230340333092 -6.91039458255978 -7.9811 -0.9414 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O14 compound treatment 0.083 0.0718 0.16 0.133 0.122 0.29 0.125 0.12869659666908 0.252489397584227 0.4055 0.9752 3559702 ACon1_002457 O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O15 compound treatment -0.125 -0.136 -0.31 0.364 0.353 0.83 0.728 0.73169659666908 1.43551296373784 1.1316 0.6708 3553713 ACon1_002458 CC(CCCCC(O)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O16 compound treatment -0.083 -0.0942 -0.21 0.0 -0.0106 -0.02 -0.194 -0.19030340333092 -0.373355573565031 -0.3525 -0.8193 3553071 ACon1_002459 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C(C)C)C[C@]12CO 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O17 compound treatment -1.091 -1.1 -2.48 -0.8 -0.811 -1.91 -0.212 -0.20830340333092 -0.408669709868124 -2.7712 -0.8774 3553691 ACon1_002460 CC(CC(=O)N)OC(=O)c1cc(Cl)cc(O)c1O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O18 compound treatment 0.02 0.00883 0.02 -0.1 -0.111 -0.26 0.097 0.10069659666908 0.197556296668304 -0.0246 -0.0753 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O19 compound treatment 0.0 -0.0112 -0.03 -0.077 -0.0876 -0.21 -0.184 -0.18030340333092 -0.353736608952202 -0.3377 -0.8234 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O20 compound treatment 0.091 0.0798 0.18 0.1 0.0894 0.21 -1.206 -1.20230340333092 -2.35879479238337 -1.1365 -0.4785 1017609 ACon1_002463 CC(=CCc1c(O)c2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O21 compound treatment -0.312 -0.323 -0.73 0.083 0.0724 0.17 0.181 0.18469659666908 0.362355599416071 -0.113 -0.1359 3554292 ACon1_002464 CCCCCCCC(O)C(O)C1CC(=CC(=O)O1)OC 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O22 compound treatment -0.706 -0.717 -1.62 0.333 0.322 0.76 -0.029 -0.0253034033309196 -0.0496426574533461 -0.5241 -0.2934 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O23 compound treatment -0.462 -0.473 -1.07 -0.231 -0.242 -0.57 -0.309 -0.30530340333092 -0.598973666612569 -1.2897 -0.9562 3616706 ACon1_002466 CC1CC(=O)c2cc(O)c(O)cc2C1 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 O24 compound treatment 0.0 -0.0112 -0.03 0.333 0.322 0.76 0.025 0.0286965966690804 0.0562997514559326 0.4559 0.5991 3615046 ACon1_002467 COC1OC2C(N(C)CCc3cc4OCOc4cc23)c5ccc6OCOc6c15 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P01 compound treatment 0.053 0.0418 0.09 -0.4 -0.411 -0.97 -0.172 -0.16830340333092 -0.330193851416806 -0.6939 -0.6769 3616709 ACon1_002468 C[C@@]1(CCC2C(=CCC3[C@@](C)(CCC[C@]23C)C(=O)O)C1)C=C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P02 mock treatment -0.684 -0.695 -1.57 0.269 0.258 0.61 0.197 0.20069659666908 0.393745942796598 -0.3264 -0.1891 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P03 compound treatment -0.278 -0.289 -0.65 -0.187 -0.198 -0.46 -0.506 -0.50230340333092 -0.985467269485308 -1.2136 -0.9559 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P04 mock treatment 0.214 0.203 0.46 0.643 0.632 1.49 0.139 0.14269659666908 0.279955948042188 1.2845 0.8123 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P05 compound treatment 0.063 0.0518 0.12 -0.143 -0.154 -0.36 -0.216 -0.21230340333092 -0.416517295713256 -0.3816 -0.6771 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P06 mock treatment 0.2 0.189 0.43 0.111 0.1 0.24 0.523 0.52669659666908 1.03332418917484 0.9787 0.8568 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P07 compound treatment 0.0 -0.0112 -0.03 -0.353 -0.364 -0.86 0.002 0.00569659666908038 0.011176132846425 -0.5019 -0.5865 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P08 mock treatment 0.125 0.114 0.26 0.286 0.275 0.65 0.407 0.41069659666908 0.805744199666015 0.9874 0.9269 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P09 compound treatment 0.067 0.0558 0.13 0.357 0.346 0.81 0.104 0.10769659666908 0.211289571897285 0.6651 0.7814 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P10 mock treatment 0.286 0.275 0.62 0.067 0.0564 0.13 0.03 0.0336965966690804 0.0661092337623473 0.4724 0.7417 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P11 mock treatment 0.0 -0.0112 -0.03 0.0 -0.0106 -0.02 -0.046 -0.0423034033309196 -0.0829948972951561 -0.0768 -0.8515 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P12 mock treatment 0.176 0.165 0.37 -0.133 -0.144 -0.34 -0.043 -0.0393034033309196 -0.0771092079113073 -0.025 -0.0493 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P13 compound treatment 0.0 -0.0112 -0.03 -0.125 -0.136 -0.32 0.016 0.0196965966690804 0.0386426833043861 -0.1764 -0.5473 3616724 ACon1_002473 COc1cc2nc3occc3c(OC)c2cc1OCC(OC(=O)C)C(C)(C)OC(=O)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P14 mock treatment 0.25 0.239 0.54 0.25 0.239 0.56 -0.307 -0.30330340333092 -0.595049873690003 0.2924 0.2983 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P15 compound treatment -0.059 -0.0702 -0.16 0.063 0.0524 0.12 0.202 0.20569659666908 0.403555425103013 0.2129 0.4724 3616725 ACon1_002474 CCCCCc1cc(OC)c2CC(O)C(C)(C)Oc2c1C(=O)O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P16 mock treatment -0.143 -0.154 -0.35 0.0 -0.0106 -0.02 -0.059 -0.0553034033309196 -0.108499551291834 -0.2777 -0.7609 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P17 compound treatment 0.0 -0.0112 -0.03 0.143 0.132 0.31 -0.023 -0.0193034033309196 -0.0378712786856485 0.1434 0.4557 1001668 ACon1_002475 CC(=CCCC1(C)Oc2c(C)cc3c4ccccc4[nH]c3c2C=C1)C 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P18 mock treatment 0.063 0.0518 0.12 0.25 0.239 0.56 0.221 0.22469659666908 0.440831457867389 0.6471 0.893 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P19 compound treatment -0.824 -0.835 -1.88 -1.4 -1.41 -3.32 -1.874 -1.87030340333092 -3.66934162852037 -5.1212 -0.9675 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 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P20 mock treatment 0.188 0.177 0.4 0.214 0.203 0.48 0.321 0.32469659666908 0.637021103995683 0.8742 0.9813 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P21 compound treatment -0.059 -0.0702 -0.16 -0.067 -0.0776 -0.18 -0.24 -0.23630340333092 -0.463602810784046 -0.4644 -0.8883 3559753 ACon1_002477 COC1=CC2(CCN(C)[C@@H]3Cc4cc(OC)c(OC)cc42)C3=CC1=O 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P22 mock treatment -0.056 -0.0672 -0.15 0.0 -0.0106 -0.02 0.095 0.0986965966690804 0.193632503745738 0.01 0.0405 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P23 mock treatment -0.2 -0.211 -0.48 -0.267 -0.278 -0.65 -0.563 -0.55930340333092 -1.09729536777844 -1.2854 -0.9432 1124.0002 AutoSNR(1124.0002) XBP-1 1124.0002.2297 P24 mock treatment 0.118 0.107 0.24 0.143 0.132 0.31 0.125 0.12869659666908 0.252489397584227 0.4646 0.9934