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 COMPOSITE_Z REPRODUCIBILITY CHEMBANK_ID VIRTUAL_ID SMILES 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A01 compound treatment 0.205 0.0213 0.66 0.208 0.0248 1.43 1.4773 0.937 1912087 Bionet2_001409 Cc1ccc(CN2C(=O)C3CCCN3c4ncccc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A02 compound treatment 0.182 -0.0017 -0.05 0.194 0.0108 0.63 0.4053 0.6459 1677061 Bionet2_001410 CSc1c(nc2ccccc2c1C(=O)O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A03 compound treatment 0.187 0.0033 0.1 0.185 0.00183 0.11 0.1464 0.9998 1912088 Bionet2_001411 CCOC(=O)c1cnc2n(CC)nc(C)c2c1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A04 compound treatment 0.187 0.0033 0.1 0.194 0.0108 0.63 0.514 0.8114 1216525 Bionet2_001412 CC1CN(Cc2c(nc3ccc(Cl)cn23)c4ccccc4)CC(C)O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A05 compound treatment 0.188 0.0043 0.13 0.187 0.00383 0.22 0.2499 0.97 1912089 Bionet2_001413 Clc1ccc(Cn2cccn2)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A06 compound treatment 0.192 0.0083 0.26 0.194 0.0108 0.63 0.6228 0.922 1912090 Bionet2_001414 Cc1cccnc1NC(=O)C(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A07 compound treatment 0.195 0.0113 0.35 0.193 0.00983 0.57 0.6472 0.9723 1912091 Bionet2_001415 Cc1nccn1Cc2ccc(Cl)nc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A08 compound treatment 0.192 0.0083 0.26 0.188 0.00483 0.28 0.3777 0.999 1912092 Bionet2_001416 OC(=O)C(NC(=O)c1ccccc1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A09 compound treatment 0.188 0.0043 0.13 0.188 0.00483 0.28 0.2907 0.9421 1912093 Bionet2_001417 Cc1ccc(CN2C(=O)C3CCCN3c4ccc(C#N)cc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A10 compound treatment 0.189 0.0053 0.16 0.183 -1.74E-4 -0.01 0.1082 0.6623 1912094 Bionet2_001418 Nc1c(Cl)cc(Cl)cc1C(=O)NO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A11 compound treatment 0.177 -0.0067 -0.21 0.19 0.00683 0.39 0.1332 0.2994 1912095 Bionet2_001419 O=C(NCCc1ccccn1)C2COc3ccccc3O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A12 compound treatment 0.203 0.0193 0.59 0.212 0.0288 1.66 1.5971 0.9035 1912096 Bionet2_001420 O=C(c1ccccc1)c2ccccc2n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A13 compound treatment 0.18 -0.0037 -0.11 0.188 0.00483 0.28 0.1167 0.3878 1912097 Bionet2_001421 O=S1(=O)CCN(CC1)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A14 compound treatment 0.196 0.0123 0.38 0.193 0.00983 0.57 0.6689 0.9806 1912098 Bionet2_001422 Cc1ccc(/C=C/C(=O)CCC(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A15 compound treatment 0.187 0.0033 0.1 0.193 0.00983 0.57 0.4732 0.8207 1912099 Bionet2_001423 COc1ccccc1/C=C(\C#N)/c2ccc(cc2)n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A16 compound treatment 0.166 -0.0177 -0.54 0.167 -0.0162 -0.93 -1.0454 -0.9669 1912100 Bionet2_001424 c1cc(on1)c2ccc(cc2)n3ccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A17 compound treatment 0.184 3.04E-4 0.01 0.185 0.00183 0.11 0.0812 0.7668 1912101 Bionet2_001425 ClCCCS(=O)(=O)NC1CCN(Cc2ccccc2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A18 compound treatment 0.2 0.0163 0.5 0.195 0.0118 0.68 0.8376 0.9884 1450595 Bionet2_001426 CC1(C)CC(=O)C2=C(C1)OC(=O)CC2c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A19 compound treatment 0.193 0.0093 0.29 0.201 0.0178 1.03 0.9304 0.8706 1912102 Bionet2_001427 Clc1ccc(cc1Cl)c2nnc3CCCCn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A20 compound treatment 0.196 0.0123 0.38 0.204 0.0208 1.2 1.1182 0.8867 1912103 Bionet2_001428 N#Cc1c(/C=C/Nc2ccccc2)onc1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A21 compound treatment 0.188 0.0043 0.13 0.154 -0.0292 -1.69 -1.0979 -0.6496 1912104 Bionet2_001429 Clc1ccc(NC(=O)OCc2ccc(Cl)nc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A22 compound treatment 0.181 -0.0027 -0.08 0.187 0.00383 0.22 0.0976 0.4137 1912105 Bionet2_001430 FC(F)(F)c1ccc(cc1)N2CCCC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A23 mock treatment 0.177 -0.0067 -0.21 0.17 -0.0132 -0.76 -0.6837 -0.8673 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 A24 mock treatment 0.208 0.0243 0.75 0.166 -0.0172 -0.99 -0.1729 -0.1392 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B01 compound treatment 0.202 0.0183 0.56 0.201 0.0178 1.03 1.1261 0.9596 1912106 Bionet2_001431 FC(F)(F)c1cccc(Oc2cnc3ccccc3n2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B02 compound treatment 0.191 0.0073 0.22 0.191 0.00783 0.45 0.4785 0.9479 1912107 Bionet2_001432 FC(F)(F)c1cc(Oc2ccccc2)nc(n1)c3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B03 compound treatment 0.196 0.0123 0.38 0.196 0.0128 0.74 0.7914 0.9514 1639127 Bionet2_001433 CC(=O)Nc1cccc(Oc2cnc3ccccc3n2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B04 compound treatment 0.194 0.0103 0.32 0.194 0.0108 0.63 0.6662 0.9504 1912108 Bionet2_001434 Cc1nc(N)nc(SCc2ccccc2Cl)c1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B05 compound treatment 0.187 0.0033 0.1 0.187 0.00383 0.22 0.2281 0.9379 1912109 Bionet2_001435 Clc1ccc(cc1Cl)c2ccnc3ncnn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B06 compound treatment 0.197 0.0133 0.41 0.198 0.0148 0.86 0.8949 0.9429 1912110 Bionet2_001436 CSc1cccc(c1)n2cc3ccsc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B07 compound treatment 0.189 0.0053 0.16 0.191 0.00783 0.45 0.435 0.9052 1912111 Bionet2_001437 Cc1ccc(cc1)N2CS(=O)(=O)CC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B08 compound treatment 0.195 0.0113 0.35 0.188 0.00483 0.28 0.4429 0.994 1146919 Bionet2_001438 COC(=O)c1c[nH]c(=O)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B09 compound treatment 0.187 0.0033 0.1 0.183 -1.74E-4 -0.01 0.0648 0.6341 1404716 Bionet2_001439 N#Cc1cnn2c(ccnc12)c3ccc(Oc4ccccc4)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B10 mock treatment 0.187 0.0033 0.1 0.185 0.00183 0.11 0.1464 0.9998 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B11 compound treatment 0.2 0.0163 0.5 0.199 0.0158 0.91 1.0009 0.96 1912112 Bionet2_001440 Clc1ccc(CSc2cnc3ccccc3n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B12 mock treatment 0.189 0.0053 0.16 0.188 0.00483 0.28 0.3125 0.9674 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B13 compound treatment 0.206 0.0223 0.69 0.196 0.0128 0.74 1.0089 0.9993 1912113 Bionet2_001441 NC(=C(C#N)C#N)COc1cccc(c1)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B14 mock treatment 0.186 0.0023 0.07 0.19 0.00683 0.39 0.3289 0.821 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B15 compound treatment 0.186 0.0023 0.07 0.184 8.26E-4 0.05 0.0839 0.9815 1912114 Bionet2_001442 FC(F)(F)c1cccc(Nc2ncn[nH]2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B16 mock treatment 0.188 0.0043 0.13 0.187 0.00383 0.22 0.2499 0.97 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B17 compound treatment 0.191 0.0073 0.22 0.189 0.00583 0.34 0.3968 0.9807 1585179 Bionet2_001443 Cc1nc2c(C)cccn2c1C(=O)Nc3ccc(F)cc3F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B18 mock treatment 0.189 0.0053 0.16 0.19 0.00683 0.39 0.3941 0.9237 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B19 compound treatment 0.185 0.0013 0.04 0.189 0.00583 0.34 0.2663 0.7858 1912115 Bionet2_001444 FC(F)(F)c1cccc(N/C=C/2\OC(=O)c3ccccc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B20 mock treatment 0.181 -0.0027 -0.08 0.186 0.00283 0.16 0.0568 0.3103 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B21 compound treatment 0.179 -0.0047 -0.14 0.183 -1.74E-4 -0.01 -0.1092 -0.7545 1912116 Bionet2_001445 N#Cc1c(Sc2ccccc2)nc3sccn13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B22 mock treatment 0.181 -0.0027 -0.08 0.196 0.0128 0.74 0.4652 0.6241 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B23 mock treatment 0.188 0.0043 0.13 0.188 0.00483 0.28 0.2907 0.9421 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 B24 mock treatment 0.19 0.0063 0.19 0.2 0.0168 0.97 0.8243 0.8318 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C01 compound treatment 0.187 0.0033 0.1 0.182 -0.00117 -0.07 0.0239 0.1957 1912117 Bionet2_001446 CC(C)(C)n1ncc(C(=O)O)c1C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C02 compound treatment 0.183 -6.96E-4 -0.02 0.175 -0.00817 -0.47 -0.349 -0.7384 1912118 Bionet2_001447 Cc1ccc(cc1)c2c(C(=O)O)c3ccccc3[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C03 compound treatment 0.186 0.0023 0.07 0.183 -1.74E-4 -0.01 0.043 0.6009 1912119 Bionet2_001448 CS(=O)(=O)N1CC2CCCN2c3ccc(cc13)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C04 compound treatment 0.173 -0.0107 -0.33 0.177 -0.00617 -0.36 -0.4848 -0.9992 1912120 Bionet2_001449 Cn1nc(c2cc(NC(=O)OCC(C)(C)C)sc12)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C05 compound treatment 0.182 -0.0017 -0.05 0.184 8.26E-4 0.05 -0.0031 -0.0444 1912121 Bionet2_001450 Clc1ccc(CN2CCCCC2)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C06 compound treatment 0.184 3.04E-4 0.01 0.186 0.00283 0.16 0.122 0.7464 1912122 Bionet2_001451 Cc1nc(cc(c1C#N)C(F)(F)F)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C07 compound treatment 0.202 0.0183 0.56 0.204 0.0208 1.2 1.2486 0.9402 1912123 Bionet2_001452 Clc1ccc(COc2ccc(C#N)cc2)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C08 compound treatment 0.181 -0.0027 -0.08 0.191 0.00783 0.45 0.261 0.5679 1379026 Bionet2_001453 CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C09 compound treatment 0.177 -0.0067 -0.21 0.174 -0.00917 -0.53 -0.5203 -0.9152 1912124 Bionet2_001454 Cc1cccc(C)c1N2CCN(Cc3ccc(Cl)nc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C10 compound treatment 0.177 -0.0067 -0.21 0.174 -0.00917 -0.53 -0.5203 -0.9152 1912125 Bionet2_001455 CC1CN(CC(C)O1)C(=O)Cn2c(nc3ccccc23)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C11 compound treatment 0.176 -0.0077 -0.24 0.178 -0.00517 -0.3 -0.3787 -0.9933 1912126 Bionet2_001456 CC(=O)N1CCN(Cc2cnc(Cl)s2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C12 compound treatment 0.183 -6.96E-4 -0.02 0.184 8.26E-4 0.05 0.0186 0.3559 1912127 Bionet2_001457 CN1CCN(CC1)c2ccc(cc2NO)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C13 compound treatment 0.178 -0.0057 -0.18 0.175 -0.00817 -0.47 -0.4577 -0.9089 1912128 Bionet2_001458 O=S1(=O)CCN(CC1)C2CCN(Cc3ccccc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C14 compound treatment 0.18 -0.0037 -0.11 0.182 -0.00117 -0.07 -0.1283 -0.9695 1912129 Bionet2_001459 COc1ccc(/C=C/C(=O)CCC(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C15 compound treatment 0.177 -0.0067 -0.21 0.174 -0.00917 -0.53 -0.5203 -0.9152 1912130 Bionet2_001460 Clc1ccc(cc1)c2nc3c4ccsc4ncn3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C16 compound treatment 0.178 -0.0057 -0.18 0.138 -0.0452 -2.61 -1.9689 -0.7529 1912131 Bionet2_001461 NC(=O)c1ccccc1n2ccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C17 compound treatment 0.177 -0.0067 -0.21 0.176 -0.00717 -0.41 -0.4386 -0.9479 1912132 Bionet2_001462 N#CCSc1ncccn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C18 compound treatment 0.126 -0.0577 -1.77 0.124 -0.0592 -3.42 -3.6715 -0.9534 1589683 Bionet2_001463 O=C(c1ccc(cc1)n2ccnc2)c3ccc(cc3)n4ccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C19 compound treatment 0.175 -0.0087 -0.27 0.175 -0.00817 -0.47 -0.5229 -0.9638 1912133 Bionet2_001464 OCC1CC2CCCC[N+]2(Cc3ccccc3)O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C20 compound treatment 0.19 0.0063 0.19 0.188 0.00483 0.28 0.3342 0.9843 1912134 Bionet2_001465 N#Cc1c(/C=C/NCc2ccccc2)onc1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C21 compound treatment 0.17 -0.0137 -0.42 0.175 -0.00817 -0.47 -0.6317 -0.9984 1912135 Bionet2_001466 Clc1ccc(cc1)c2[nH]nc3CCCCc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C22 compound treatment 0.171 -0.0127 -0.39 0.177 -0.00617 -0.36 -0.5282 -0.999 1912136 Bionet2_001467 FC(F)(F)Oc1ccc(cc1)N2CCCC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C23 mock treatment 0.174 -0.0097 -0.3 0.174 -0.00917 -0.53 -0.5855 -0.963 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 C24 mock treatment 0.177 -0.0067 -0.21 0.181 -0.00217 -0.13 -0.2344 -0.9719 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D01 compound treatment 0.197 0.0133 0.41 0.195 0.0118 0.68 0.7723 0.97 1912137 Bionet2_001468 Clc1cccc(Oc2cnc3ccccc3n2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D02 compound treatment 0.184 3.04E-4 0.01 0.183 -1.74E-4 -0.01 -5.0E-4 -0.0353 1912138 Bionet2_001469 FC(F)(F)c1cc(NCC=C)nc(n1)c2ccccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D03 compound treatment 0.183 -6.96E-4 -0.02 0.186 0.00283 0.16 0.1003 0.6092 1522211 Bionet2_001470 CN1CCN(CC1)c2ccc(cc2)c3ccno3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D04 compound treatment 0.182 -0.0017 -0.05 0.18 -0.00317 -0.18 -0.1665 -0.8736 1912139 Bionet2_001471 CCOC(=O)Cc1nnc([nH]1)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D05 compound treatment 0.177 -0.0067 -0.21 0.184 8.26E-4 0.05 -0.1119 -0.5292 1146432 Bionet2_001472 Nc1c(cnc2ncnn12)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D06 compound treatment 0.14 -0.0437 -1.34 0.142 -0.0412 -2.38 -2.6319 -0.9635 1280062 Bionet2_001473 Nc1nccc(n1)c2ccc(Oc3ccc(Cl)cc3)cc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D07 compound treatment 0.181 -0.0027 -0.08 0.188 0.00483 0.28 0.1385 0.4762 1912140 Bionet2_001474 Brc1ccc(cc1)N2CS(=O)CC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D08 compound treatment 0.197 0.0133 0.41 0.206 0.0228 1.32 1.2216 0.8849 1912141 Bionet2_001475 O/N=C/C(C(=O)Nc1ccccc1)C(=O)Nc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D09 compound treatment 0.194 0.0103 0.32 0.195 0.0118 0.68 0.7071 0.939 1209138 Bionet2_001476 Cc1ccc(cc1)S(=O)(=O)c2c[nH]nc2c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D10 mock treatment 0.18 -0.0037 -0.11 0.179 -0.00417 -0.24 -0.2508 -0.9411 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D11 compound treatment 0.191 0.0073 0.22 0.188 0.00483 0.28 0.356 0.9943 1206973 Bionet2_001477 Cc1ccccc1CS(=O)(=O)c2cnc3ccccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D12 mock treatment 0.179 -0.0047 -0.14 0.181 -0.00217 -0.13 -0.1909 -0.9976 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D13 compound treatment 0.184 3.04E-4 0.01 0.184 8.26E-4 0.05 0.0404 0.83 1912142 Bionet2_001478 NC(=C(C#N)C#N)c1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D14 mock treatment 0.178 -0.0057 -0.18 0.181 -0.00217 -0.13 -0.2126 -0.9867 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D15 compound treatment 0.175 -0.0087 -0.27 0.184 8.26E-4 0.05 -0.1554 -0.5719 1373692 Bionet2_001479 Cc1nc(nc2CCCc21)S(=O)(=O)Cc3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D16 mock treatment 0.18 -0.0037 -0.11 0.182 -0.00117 -0.07 -0.1283 -0.9695 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D17 compound treatment 0.186 0.0023 0.07 0.189 0.00583 0.34 0.2881 0.8376 1705439 Bionet2_001480 CCOC(=O)c1c(nc2ccccn12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D18 mock treatment 0.179 -0.0047 -0.14 0.182 -0.00117 -0.07 -0.1501 -0.9406 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D19 compound treatment 0.189 0.0053 0.16 0.192 0.00883 0.51 0.4758 0.889 1912143 Bionet2_001481 COc1ccc(N/C=C/2\OC(=O)c3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D20 mock treatment 0.187 0.0033 0.1 0.18 -0.00317 -0.18 -0.0578 -0.2756 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D21 compound treatment 0.178 -0.0057 -0.18 0.174 -0.00917 -0.53 -0.4985 -0.8933 1912144 Bionet2_001482 N#Cc1c(SCc2ccccc2)nc3sccn13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D22 mock treatment 0.18 -0.0037 -0.11 0.179 -0.00417 -0.24 -0.2508 -0.9411 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D23 mock treatment 0.18 -0.0037 -0.11 0.181 -0.00217 -0.13 -0.1692 -0.9988 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 D24 mock treatment 0.182 -0.0017 -0.05 0.186 0.00283 0.16 0.0785 0.4584 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E01 compound treatment 0.182 -0.0017 -0.05 0.186 0.00283 0.16 0.0785 0.4584 1912145 Bionet2_001483 CSC1=NC(=O)/C(=C/c2ccccc2C(F)(F)F)/S1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E02 compound treatment 0.189 0.0053 0.16 0.187 0.00383 0.22 0.2716 0.9888 1912146 Bionet2_001484 COC(=O)C1CC(=NO1)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E03 compound treatment 0.184 3.04E-4 0.01 0.186 0.00283 0.16 0.122 0.7464 1912147 Bionet2_001485 COc1ccc(OC)c2nc3CCCCCc3cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E04 compound treatment 0.188 0.0043 0.13 0.186 0.00283 0.16 0.209 0.9946 1912148 Bionet2_001486 COC(C(=O)O)C(=O)Nc1cc(Cl)cc(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E05 compound treatment 0.186 0.0023 0.07 0.185 0.00183 0.11 0.1247 0.9813 1912149 Bionet2_001487 CCOC(=O)C1CCN(Cc2ccc(Cl)nc2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E06 compound treatment 0.184 3.04E-4 0.01 0.183 -1.74E-4 -0.01 -5.0E-4 -0.0353 1912150 Bionet2_001488 CC1(C)Nc2ccccc2OP1(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E07 compound treatment 0.191 0.0073 0.22 0.191 0.00783 0.45 0.4785 0.9479 1912151 Bionet2_001489 NC(CCO)c1cccc(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E08 compound treatment 0.187 0.0033 0.1 0.185 0.00183 0.11 0.1464 0.9998 1213957 Bionet2_001490 CC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E09 compound treatment 0.176 -0.0077 -0.24 0.182 -0.00117 -0.07 -0.2153 -0.8745 1912152 Bionet2_001491 Clc1ccc(COc2cccc3cccnc23)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E10 compound treatment 0.185 0.0013 0.04 0.185 0.00183 0.11 0.1029 0.9123 1912153 Bionet2_001492 CC(C(=O)Nc1ccccc1C)n2c(nc3ccccc23)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E11 compound treatment 0.225 0.0413 1.27 0.216 0.0328 1.9 2.2389 0.981 1912154 Bionet2_001493 COC(=O)c1ccccc1Oc2ccc(NC(=O)c3ccccc3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E12 compound treatment 0.186 0.0023 0.07 0.183 -1.74E-4 -0.01 0.043 0.6009 1912155 Bionet2_001494 COC(=O)c1ccccc1NC(=O)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E13 compound treatment 0.185 0.0013 0.04 0.185 0.00183 0.11 0.1029 0.9123 1912156 Bionet2_001495 CCc1nc2cc(CC(=O)O)ccc2o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E14 compound treatment 0.184 3.04E-4 0.01 0.186 0.00283 0.16 0.122 0.7464 1912157 Bionet2_001496 CNC1=C(C(=O)C(O1)c2ccccc2)c3ccc(cc3)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E15 compound treatment 0.225 0.0413 1.27 0.221 0.0378 2.18 2.4431 0.9667 1912158 Bionet2_001497 Cc1ccc(C)n1C(CC(=O)O)C2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E16 compound treatment 0.183 -6.96E-4 -0.02 0.181 -0.00217 -0.13 -0.1039 -0.8158 1912159 Bionet2_001498 C[n+]1ccn(c1)c2ccccc2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E17 compound treatment 0.185 0.0013 0.04 0.185 0.00183 0.11 0.1029 0.9123 1912160 Bionet2_001499 CN1CCC(CC1)NS(=O)(=O)c2ccc(I)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E18 compound treatment 0.141 -0.0427 -1.31 0.133 -0.0502 -2.9 -2.9777 -0.9359 1560406 Bionet2_001500 OC(c1ccc(cc1)n2ccnc2)c3ccc(cc3)n4ccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E19 compound treatment 0.184 3.04E-4 0.01 0.189 0.00583 0.34 0.2446 0.7265 1912161 Bionet2_001501 CSC1=NC(=CC(C)(C)N1)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E20 compound treatment 0.188 0.0043 0.13 0.184 8.26E-4 0.05 0.1273 0.905 1912162 Bionet2_001502 CN(C)/C=C/c1onc(c1C#N)c2c(F)cccc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E21 compound treatment 0.205 0.0213 0.66 0.199 0.0158 0.91 1.1097 0.9867 1912163 Bionet2_001503 Cc1ccc(cc1)c2[nH]nc3CCCc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E22 compound treatment 0.199 0.0153 0.47 0.199 0.0158 0.91 0.9792 0.9524 1912164 Bionet2_001504 Fc1ccc(N/C=C\2/CCN(C2=O)c3ccc(Cl)cc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E23 mock treatment 0.181 -0.0027 -0.08 0.18 -0.00317 -0.18 -0.1883 -0.9357 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 E24 mock treatment 0.189 0.0053 0.16 0.194 0.0108 0.63 0.5575 0.8627 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F01 compound treatment 0.2 0.0163 0.5 0.195 0.0118 0.68 0.8376 0.9884 1912165 Bionet2_001505 Clc1ccccc1Sc2cnc3ccccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F02 compound treatment 0.188 0.0043 0.13 0.188 0.00483 0.28 0.2907 0.9421 1318723 Bionet2_001506 OCC1(CO)COc2ccccc2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F03 compound treatment 0.185 0.0013 0.04 0.18 -0.00317 -0.18 -0.1013 -0.5396 1912166 Bionet2_001507 Oc1ncn(n1)c2cccc(Cl)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F04 compound treatment 0.206 0.0223 0.69 0.242 0.0588 3.4 2.8876 0.8331 1912167 Bionet2_001508 Oc1ccc2cc(NC(=O)c3cccc(c3)C(F)(F)F)c(=O)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F05 compound treatment 0.197 0.0133 0.41 0.194 0.0108 0.63 0.7315 0.9789 1912168 Bionet2_001509 Cc1n[nH]c(C)c1Cc2ccc(O)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F06 compound treatment 0.19 0.0063 0.19 0.186 0.00283 0.16 0.2525 0.9963 1912169 Bionet2_001510 Fc1cccc(n1)n2ccc(n2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F07 compound treatment 0.19 0.0063 0.19 0.193 0.00983 0.57 0.5384 0.8977 1912170 Bionet2_001511 Cc1ccc(cc1)N2CS(=O)/C(=C/Nc3ccc(Cl)cc3)/C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F08 compound treatment 0.186 0.0023 0.07 0.186 0.00283 0.16 0.1655 0.9302 1729716 Bionet2_001512 Ic1ncccc1OC(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F09 compound treatment 0.191 0.0073 0.22 0.202 0.0188 1.09 0.9277 0.8355 1316209 Bionet2_001513 Cc1ccc2oc3ncc(cc3c(=O)c2c1)C(=O)NC(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F10 mock treatment 0.187 0.0033 0.1 0.19 0.00683 0.39 0.3507 0.8612 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F11 compound treatment 0.184 3.04E-4 0.01 0.187 0.00383 0.22 0.1629 0.7364 1507791 Bionet2_001514 CC(Oc1ccccc1)c2ccnn2S(=O)(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F12 mock treatment 0.182 -0.0017 -0.05 0.181 -0.00217 -0.13 -0.1257 -0.9242 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F13 compound treatment 0.209 0.0253 0.78 0.214 0.0308 1.78 1.8093 0.9311 1590565 Bionet2_001515 COc1ccc(cc1)C2=C(C#N)C(=O)OC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F14 mock treatment 0.184 3.04E-4 0.01 0.185 0.00183 0.11 0.0812 0.7668 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F15 compound treatment 0.185 0.0013 0.04 0.191 0.00783 0.45 0.348 0.7668 1151986 Bionet2_001516 COc1ccc(Nc2ncn[nH]2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F16 mock treatment 0.184 3.04E-4 0.01 0.183 -1.74E-4 -0.01 -5.0E-4 -0.0353 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F17 compound treatment 0.16 -0.0237 -0.73 0.203 0.0198 1.15 0.2944 0.2169 1912171 Bionet2_001517 O=C(c1cnc(s1)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F18 mock treatment 0.18 -0.0037 -0.11 0.187 0.00383 0.22 0.0759 0.3054 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F19 compound treatment 0.187 0.0033 0.1 0.189 0.00583 0.34 0.3098 0.8813 1912172 Bionet2_001518 Clc1ccc(/C=C/2\OC(=O)c3ccccc23)c(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F20 mock treatment 0.181 -0.0027 -0.08 0.183 -1.74E-4 -0.01 -0.0657 -0.787 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F21 compound treatment 0.191 0.0073 0.22 0.194 0.0108 0.63 0.601 0.9045 1331082 Bionet2_001519 Cc1oc(=O)c(NC(=O)c2ccccc2)cc1C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F22 mock treatment 0.184 3.04E-4 0.01 0.179 -0.00417 -0.24 -0.1639 -0.6791 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F23 mock treatment 0.189 0.0053 0.16 0.187 0.00383 0.22 0.2716 0.9888 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 F24 mock treatment 0.184 3.04E-4 0.01 0.19 0.00683 0.39 0.2854 0.7237 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G01 compound treatment 0.182 -0.0017 -0.05 0.192 0.00883 0.51 0.3236 0.6315 1912173 Bionet2_001520 Cc1ccc(CNC(=O)Cc2noc3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G02 compound treatment 0.178 -0.0057 -0.18 0.181 -0.00217 -0.13 -0.2126 -0.9867 1305766 Bionet2_001521 COc1ccc2oc(C#N)cc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G03 compound treatment 0.176 -0.0077 -0.24 0.174 -0.00917 -0.53 -0.542 -0.934 1912174 Bionet2_001522 OCC(N1Cc2ccccc2C1=O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G04 compound treatment 0.184 3.04E-4 0.01 0.18 -0.00317 -0.18 -0.123 -0.6701 1912175 Bionet2_001523 Cn1cnnc1SCC(=O)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G05 compound treatment 0.18 -0.0037 -0.11 0.183 -1.74E-4 -0.01 -0.0875 -0.7666 1010579 Bionet2_001524 CCN1C(=O)Cc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G06 compound treatment 0.182 -0.0017 -0.05 0.181 -0.00217 -0.13 -0.1257 -0.9242 1912176 Bionet2_001525 Cc1ccc(cc1)S(=O)(=O)N2CCC(=O)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G07 compound treatment 0.199 0.0153 0.47 0.193 0.00983 0.57 0.7341 0.9957 1912177 Bionet2_001526 COc1ccc2[nH]cc(/C=C(/C#N)\S(=O)(=O)c3ccccc3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G08 compound treatment 0.189 0.0053 0.16 0.192 0.00883 0.51 0.4758 0.889 1912178 Bionet2_001527 Cc1cc(C)c(c(=O)[nH]1)S(=O)(=O)c2cccc(c2)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G09 compound treatment 0.174 -0.0097 -0.3 0.174 -0.00917 -0.53 -0.5855 -0.963 1912179 Bionet2_001528 Clc1ccc(CSc2nc3ccccc3s2)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G10 compound treatment 0.182 -0.0017 -0.05 0.181 -0.00217 -0.13 -0.1257 -0.9242 1912180 Bionet2_001529 OCCn1c(nc2ccccc12)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G11 compound treatment 0.169 -0.0147 -0.45 0.172 -0.0112 -0.65 -0.7759 -0.9848 1912181 Bionet2_001530 CSc1nc2nc(ccn2n1)c3cccc(c3)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G12 compound treatment 0.198 0.0143 0.44 0.19 0.00683 0.39 0.5899 0.9985 1912182 Bionet2_001531 C/C(=N\O)/c1sc(nc1C)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G13 compound treatment 0.175 -0.0087 -0.27 0.181 -0.00217 -0.13 -0.2779 -0.9406 1912183 Bionet2_001532 Ic1ccc(cc1)S(=O)(=O)NC2CCN(Cc3ccccc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G14 compound treatment 0.195 0.0113 0.35 0.186 0.00283 0.16 0.3613 0.9406 1912184 Bionet2_001533 Nc1ccc(Sc2ccccc2)c(C#N)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G15 compound treatment 0.178 -0.0057 -0.18 0.187 0.00383 0.22 0.0324 0.1149 1912185 Bionet2_001534 COC(=O)Cc1ccc2OCC(=O)Nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G16 compound treatment 0.172 -0.0117 -0.36 0.178 -0.00517 -0.3 -0.4657 -0.9958 1912186 Bionet2_001535 N#Cc1ccc(cc1)n2ccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G17 compound treatment 0.183 -6.96E-4 -0.02 0.187 0.00383 0.22 0.1411 0.6357 1912187 Bionet2_001536 OCCC(N1CCS(=O)(=O)CC1)c2cccc(c2)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G18 compound treatment 0.19 0.0063 0.19 0.178 -0.00517 -0.3 -0.0742 -0.2083 1007590 Bionet2_001537 C=CCN(CC=C)c1nnn[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G19 compound treatment 0.178 -0.0057 -0.18 0.185 0.00183 0.11 -0.0493 -0.241 1608009 Bionet2_001538 CN(C)S(=O)(=O)N1CCN(C)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G20 compound treatment 0.19 0.0063 0.19 0.183 -1.74E-4 -0.01 0.13 0.6696 1912188 Bionet2_001539 Nc1nc(SC/C=C/c2ccccc2)n[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G21 compound treatment 0.176 -0.0077 -0.24 0.181 -0.00217 -0.13 -0.2561 -0.956 1408491 Bionet2_001540 Clc1ccc(cc1)C(=O)c2cnc3ccccn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G22 compound treatment 0.184 3.04E-4 0.01 0.18 -0.00317 -0.18 -0.123 -0.6701 1912189 Bionet2_001541 CSc1nsc(C)c1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G23 mock treatment 0.182 -0.0017 -0.05 0.17 -0.0132 -0.76 -0.5749 -0.7538 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 G24 mock treatment 0.187 0.0033 0.1 0.179 -0.00417 -0.24 -0.0986 -0.3769 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H01 compound treatment 0.198 0.0143 0.44 0.204 0.0208 1.2 1.1617 0.907 1912190 Bionet2_001542 Cc1ccc(Sc2cnc3ccccc3n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H02 compound treatment 0.182 -0.0017 -0.05 0.185 0.00183 0.11 0.0377 0.3205 1205544 Bionet2_001543 OCC1(CO)CSc2ccccc2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H03 compound treatment 0.172 -0.0117 -0.36 0.177 -0.00617 -0.36 -0.5065 -1.0 1912191 Bionet2_001544 Oc1ncn(n1)c2ncc(cc2Cl)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H04 compound treatment 0.186 0.0023 0.07 0.188 0.00483 0.28 0.2472 0.8595 1340421 Bionet2_001545 Nc1c(cnn1c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H05 compound treatment 0.175 -0.0087 -0.27 0.175 -0.00817 -0.47 -0.5229 -0.9638 1912192 Bionet2_001546 Cc1nn(c(C)c1Cc2ccc(O)cc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H06 compound treatment 0.214 0.0303 0.93 0.216 0.0328 1.9 1.9997 0.9465 1912193 Bionet2_001547 Nc1nn(cc1c2ccc(Cl)cc2)c3cccc(F)n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H07 compound treatment 0.189 0.0053 0.16 0.187 0.00383 0.22 0.2716 0.9888 1912194 Bionet2_001548 FC(F)(F)c1ccc(cc1)N2CS(=O)(=O)CC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H08 compound treatment 0.149 -0.0347 -1.07 0.156 -0.0272 -1.57 -1.8644 -0.9823 1550622 Bionet2_001549 CCNC(=O)Oc1cccnc1I 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H09 compound treatment 0.178 -0.0057 -0.18 0.191 0.00783 0.45 0.1958 0.4038 1444759 Bionet2_001550 Clc1ccc(cc1)c2n[nH]cc2N3C=CCCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H10 mock treatment 0.188 0.0043 0.13 0.182 -0.00117 -0.07 0.0457 0.307 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H11 compound treatment 0.188 0.0043 0.13 0.188 0.00483 0.28 0.2907 0.9421 1122302 Bionet2_001551 CC(Oc1ccccc1)c2ccnc(N)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H12 mock treatment 0.184 3.04E-4 0.01 0.178 -0.00517 -0.3 -0.2047 -0.6846 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H13 compound treatment 0.184 3.04E-4 0.01 0.183 -1.74E-4 -0.01 -5.0E-4 -0.0353 1912195 Bionet2_001552 Clc1nc2sccn2c1/C=N/Cc3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H14 mock treatment 0.179 -0.0047 -0.14 0.183 -1.74E-4 -0.01 -0.1092 -0.7545 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H15 compound treatment 0.265 0.0813 2.5 0.184 8.26E-4 0.05 1.8018 0.7205 1912196 Bionet2_001553 COC/1=CC(=O)S\C1=C/Nc2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H16 mock treatment 0.187 0.0033 0.1 0.182 -0.00117 -0.07 0.0239 0.1957 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H17 compound treatment 0.191 0.0073 0.22 0.194 0.0108 0.63 0.601 0.9045 1492156 Bionet2_001554 CC(C)(C)C(=O)c1cnc(Nc2ccccc2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H18 mock treatment 0.18 -0.0037 -0.11 0.178 -0.00517 -0.3 -0.2917 -0.9123 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H19 compound treatment 0.185 0.0013 0.04 0.183 -1.74E-4 -0.01 0.0213 0.5142 1912197 Bionet2_001555 CSc1cccc(N/C=C/2\OC(=O)c3ccccc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H20 mock treatment 0.184 3.04E-4 0.01 0.182 -0.00117 -0.07 -0.0413 -0.6038 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H21 compound treatment 0.175 -0.0087 -0.27 0.179 -0.00417 -0.24 -0.3596 -0.9987 1912198 Bionet2_001556 COc1cc(nc(n1)c2ccccn2)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H22 mock treatment 0.181 -0.0027 -0.08 0.177 -0.00617 -0.36 -0.3108 -0.8489 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H23 mock treatment 0.175 -0.0087 -0.27 0.177 -0.00617 -0.36 -0.4413 -0.9899 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 H24 mock treatment 0.184 3.04E-4 0.01 0.193 0.00983 0.57 0.4079 0.7187 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I01 compound treatment 0.187 0.0033 0.1 0.197 0.0138 0.8 0.6365 0.7907 1912199 Bionet2_001557 Clc1cccc(CNC(=O)Cc2noc3ccccc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I02 compound treatment 0.188 0.0043 0.13 0.184 8.26E-4 0.05 0.1273 0.905 1912200 Bionet2_001558 Clc1ccc(cc1)C(=O)Cn2cncn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I03 compound treatment 0.182 -0.0017 -0.05 0.184 8.26E-4 0.05 -0.0031 -0.0444 1912201 Bionet2_001559 COC(=O)CN1Cc2ccccc2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I04 compound treatment 0.182 -0.0017 -0.05 0.184 8.26E-4 0.05 -0.0031 -0.0444 1912202 Bionet2_001560 Clc1ccc(cc1)S(=O)(=O)N2CCC(=O)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I05 compound treatment 0.185 0.0013 0.04 0.181 -0.00217 -0.13 -0.0604 -0.4584 1912203 Bionet2_001561 COc1ccc(cc1F)c2nc3ncnn3cc2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I06 compound treatment 0.181 -0.0027 -0.08 0.186 0.00283 0.16 0.0568 0.3103 1912204 Bionet2_001562 O=C(OCC#N)/C=C\c1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I07 compound treatment 0.183 -6.96E-4 -0.02 0.187 0.00383 0.22 0.1411 0.6357 1912205 Bionet2_001563 COc1ccc(/C=N/O)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I08 compound treatment 0.183 -6.96E-4 -0.02 0.184 8.26E-4 0.05 0.0186 0.3559 1912206 Bionet2_001564 Cc1cc(C)c(c(=O)[nH]1)S(=O)(=O)Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I09 compound treatment 0.183 -6.96E-4 -0.02 0.178 -0.00517 -0.3 -0.2264 -0.7558 1912207 Bionet2_001565 Fc1cccc(Cl)c1CN2C(=O)C3CCCN3c4ccc(C#N)cc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I10 compound treatment 0.193 0.0093 0.29 0.191 0.00783 0.45 0.522 0.9757 1912208 Bionet2_001566 Cc1ccc(cc1)C(=O)CCc2ccc(N)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I11 compound treatment 0.181 -0.0027 -0.08 0.182 -0.00117 -0.07 -0.1066 -0.995 1912209 Bionet2_001567 Cc1nc2cc(CC(=O)O)ccc2o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I12 compound treatment 0.189 0.0053 0.16 0.183 -1.74E-4 -0.01 0.1082 0.6623 1912210 Bionet2_001568 Cc1cc(O)nc(n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I13 compound treatment 0.183 -6.96E-4 -0.02 0.184 8.26E-4 0.05 0.0186 0.3559 1912211 Bionet2_001569 OC(=O)C1CCN(CC1)C(=O)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I14 compound treatment 0.188 0.0043 0.13 0.185 0.00183 0.11 0.1682 0.9937 1912212 Bionet2_001570 Brc1snnc1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I15 compound treatment 0.189 0.0053 0.16 0.188 0.00483 0.28 0.3125 0.9674 1912213 Bionet2_001571 Nc1[nH]ncc1c2ccc(cc2)n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I16 compound treatment 0.178 -0.0057 -0.18 0.176 -0.00717 -0.41 -0.4169 -0.9266 1912214 Bionet2_001572 O/N=C/NC(=O)c1ccc(cc1)n2ccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I17 compound treatment 0.184 3.04E-4 0.01 0.187 0.00383 0.22 0.1629 0.7364 1912215 Bionet2_001573 Cn1cc(c2ccccc2C(=O)O)c(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I18 compound treatment 0.188 0.0043 0.13 0.185 0.00183 0.11 0.1682 0.9937 1912216 Bionet2_001574 CC(C)(C)c1ccn(CC(=O)c2ccc(Cl)cc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I19 compound treatment 0.191 0.0073 0.22 0.191 0.00783 0.45 0.4785 0.9479 1912217 Bionet2_001575 N#Cc1cnc(Nc2ccccc2)nc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I20 compound treatment 0.181 -0.0027 -0.08 0.188 0.00483 0.28 0.1385 0.4762 1912218 Bionet2_001576 COc1ccccc1N/C=C(\C#N)/c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I21 compound treatment 0.191 0.0073 0.22 0.185 0.00183 0.11 0.2334 0.9406 1912219 Bionet2_001577 COc1cc(/N=C\2/NCCS2)c(Cl)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I22 compound treatment 0.183 -6.96E-4 -0.02 0.188 0.00483 0.28 0.182 0.6509 1912220 Bionet2_001578 CN(C)c1sc(C#N)cc1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I23 mock treatment 0.185 0.0013 0.04 0.181 -0.00217 -0.13 -0.0604 -0.4584 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 I24 mock treatment 0.183 -6.96E-4 -0.02 0.191 0.00783 0.45 0.3045 0.6729 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J01 compound treatment 0.197 0.0133 0.41 0.213 0.0298 1.72 1.5075 0.8514 1912221 Bionet2_001579 Clc1ccccc1Oc2cnc3ccccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J02 compound treatment 0.178 -0.0057 -0.18 0.176 -0.00717 -0.41 -0.4169 -0.9266 1156150 Bionet2_001580 O=C1c2ccccc2OCC31COC(OC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J03 compound treatment 0.169 -0.0147 -0.45 0.177 -0.00617 -0.36 -0.5717 -0.9931 1912222 Bionet2_001581 Brc1ccc(cc1)c2ccnc3ncnn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J04 compound treatment 0.183 -6.96E-4 -0.02 0.185 0.00183 0.11 0.0595 0.5524 1912223 Bionet2_001582 Nc1c(cnn1c2ccc3c(cc(nc3n2)C(F)(F)F)C(F)(F)F)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J05 compound treatment 0.184 3.04E-4 0.01 0.183 -1.74E-4 -0.01 -5.0E-4 -0.0353 1912224 Bionet2_001583 CN1CCN(CC1)c2ccc(cc2)c3ccnn3C(=O)Nc4cccc(c4)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J06 compound treatment 0.198 0.0143 0.44 0.202 0.0188 1.09 1.08 0.9207 1654476 Bionet2_001584 COc1ccc(cc1)c2ccn(n2)c3cccc(F)n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J07 compound treatment 0.118 -0.0657 -2.02 0.181 -0.00217 -0.13 -1.5175 -0.7496 1493311 Bionet2_001585 Cc1ccc(cc1)S(=O)(=O)N2CCSc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J08 mock treatment 0.18 -0.0037 -0.11 0.18 -0.00317 -0.18 -0.21 -0.9736 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J09 compound treatment 0.24 0.0563 1.73 0.25 0.0668 3.86 3.9538 0.9346 1912225 Bionet2_001586 Clc1cccc(n1)N2CCN(CC2)C(=O)/C=C/c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J10 mock treatment 0.179 -0.0047 -0.14 0.177 -0.00617 -0.36 -0.3543 -0.9208 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J11 compound treatment 0.179 -0.0047 -0.14 0.184 8.26E-4 0.05 -0.0684 -0.4496 1912226 Bionet2_001587 O/N=C/c1coc2ccc(Cl)cc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J12 mock treatment 0.178 -0.0057 -0.18 0.177 -0.00617 -0.36 -0.376 -0.9464 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J13 compound treatment 0.179 -0.0047 -0.14 0.177 -0.00617 -0.36 -0.3543 -0.9208 1912227 Bionet2_001588 CC(C)/N=C/c1c(Cl)nc2sccn12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J14 mock treatment 0.175 -0.0087 -0.27 0.175 -0.00817 -0.47 -0.5229 -0.9638 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J15 compound treatment 0.178 -0.0057 -0.18 0.184 8.26E-4 0.05 -0.0901 -0.4964 1912228 Bionet2_001589 ONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J16 mock treatment 0.178 -0.0057 -0.18 0.182 -0.00117 -0.07 -0.1718 -0.9147 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J17 compound treatment 0.189 0.0053 0.16 0.198 0.0148 0.86 0.7209 0.8269 1912229 Bionet2_001590 CNc1nc(nc(c1C#N)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J18 mock treatment 0.181 -0.0027 -0.08 0.182 -0.00117 -0.07 -0.1066 -0.995 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J19 compound treatment 0.2 0.0163 0.5 0.201 0.0178 1.03 1.0826 0.9453 1912230 Bionet2_001591 O=C1O/C(=C\N2CCN(CC2)c3ccccc3)/c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J20 mock treatment 0.178 -0.0057 -0.18 0.177 -0.00617 -0.36 -0.376 -0.9464 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J21 compound treatment 0.171 -0.0127 -0.39 0.176 -0.00717 -0.41 -0.5691 -0.9996 1912231 Bionet2_001592 CNc1cc(nc(n1)c2ccccn2)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J22 mock treatment 0.177 -0.0067 -0.21 0.177 -0.00617 -0.36 -0.3978 -0.9659 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J23 mock treatment 0.18 -0.0037 -0.11 0.18 -0.00317 -0.18 -0.21 -0.9736 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 J24 mock treatment 0.185 0.0013 0.04 0.192 0.00883 0.51 0.3888 0.7604 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K01 compound treatment 0.196 0.0123 0.38 0.185 0.00183 0.11 0.3422 0.871 1912232 Bionet2_001593 Cc1ccc(CC2SC(=O)NC2=O)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K02 compound treatment 0.193 0.0093 0.29 0.185 0.00183 0.11 0.2769 0.908 1912233 Bionet2_001594 CN1C(=O)CCC1(O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K03 compound treatment 0.182 -0.0017 -0.05 0.187 0.00383 0.22 0.1194 0.5258 1088233 Bionet2_001595 O=C1Cc2ccccc2N1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K04 compound treatment 0.193 0.0093 0.29 0.184 8.26E-4 0.05 0.2361 0.8138 1912234 Bionet2_001596 OC(CCl)CN1CCN(CC1)c2cccc(c2)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K05 compound treatment 0.19 0.0063 0.19 0.196 0.0128 0.74 0.6609 0.8631 1716936 Bionet2_001597 O=C(C1COc2ccccc2O1)N3CCNCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K06 compound treatment 0.184 3.04E-4 0.01 0.19 0.00683 0.39 0.2854 0.7237 1912235 Bionet2_001598 CC(C)(C)C(=O)Nc1ccccn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K07 compound treatment 0.184 3.04E-4 0.01 0.183 -1.74E-4 -0.01 -5.0E-4 -0.0353 1912236 Bionet2_001599 Clc1ccc(CNc2nccs2)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K08 compound treatment 0.183 -6.96E-4 -0.02 0.188 0.00483 0.28 0.182 0.6509 1912237 Bionet2_001600 Cc1cc(C)c(c(Cl)n1)S(=O)(=O)Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K09 compound treatment 0.181 -0.0027 -0.08 0.199 0.0158 0.91 0.5877 0.6403 1912238 Bionet2_001601 CCOC(=O)C1CSC2(CCCCC2)N1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K10 compound treatment 0.194 0.0103 0.32 0.184 8.26E-4 0.05 0.2578 0.8045 1912239 Bionet2_001602 COc1ccc(/C=N\c2ccc(/C=C\C(=O)O)cc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K11 compound treatment 0.187 0.0033 0.1 0.19 0.00683 0.39 0.3507 0.8612 1912240 Bionet2_001603 CSc1ccc(cc1)C(N)CCO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K12 compound treatment 0.182 -0.0017 -0.05 0.192 0.00883 0.51 0.3236 0.6315 1912241 Bionet2_001604 OCC1(F)CCN(CC1)C(=O)c2ccc(Cl)c(Cl)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K13 compound treatment 0.205 0.0213 0.66 0.204 0.0208 1.2 1.3139 0.9592 1912242 Bionet2_001605 CSc1nn2ccc(nc2c1C#N)c3cccc(c3)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K14 compound treatment 0.167 -0.0167 -0.51 0.197 0.0138 0.8 0.2016 0.2124 1912243 Bionet2_001606 CS(=O)(=O)c1ccc(C(=O)Nc2ccc(cc2)N3CCCCC3)c(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K15 compound treatment 0.2 0.0163 0.5 0.209 0.0258 1.49 1.4094 0.8956 1912244 Bionet2_001607 CSC1=NC(=O)/C(=C\c2cccc3ccccc23)/S1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K16 compound treatment 0.206 0.0223 0.69 0.183 -1.74E-4 -0.01 0.4779 0.6967 1912245 Bionet2_001608 Clc1ccc(N/C=C\2/Sc3ccccc3NC2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K17 compound treatment 0.166 -0.0177 -0.54 0.169 -0.0142 -0.82 -0.9637 -0.9803 1512596 Bionet2_001609 Cc1ccc2oc(c3ccccc3)c(C(=O)O)c(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K18 compound treatment 0.206 0.0223 0.69 0.198 0.0148 0.86 1.0906 0.994 1912246 Bionet2_001610 N#C/C(=C/Nc1ccccc1)/c2ccsc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K19 compound treatment 0.181 -0.0027 -0.08 0.192 0.00883 0.51 0.3019 0.5844 1526036 Bionet2_001611 COc1ccc(CNc2ncc(C#N)cn2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K20 compound treatment 0.124 -0.0597 -1.84 0.172 -0.0112 -0.65 -1.7546 -0.9016 1912247 Bionet2_001612 COc1cccc(N/C=C(\C#N)/c2ccc(Cl)cc2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K21 compound treatment 0.181 -0.0027 -0.08 0.184 8.26E-4 0.05 -0.0249 -0.2601 1912248 Bionet2_001613 COC(=O)c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K22 compound treatment 0.181 -0.0027 -0.08 0.18 -0.00317 -0.18 -0.1883 -0.9357 1382157 Bionet2_001614 Cc1cc(C)c(C(=O)O)c(N)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K23 mock treatment 0.176 -0.0077 -0.24 0.176 -0.00717 -0.41 -0.4604 -0.9647 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 K24 mock treatment 0.194 0.0103 0.32 0.188 0.00483 0.28 0.4212 0.998 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L01 compound treatment 0.193 0.0093 0.29 0.19 0.00683 0.39 0.4811 0.9876 1223726 Bionet2_001615 Cc1ccc(cc1)S(=O)(=O)c2cnc3ccccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L02 compound treatment 0.185 0.0013 0.04 0.187 0.00383 0.22 0.1846 0.822 1912249 Bionet2_001616 O=C1c2ccccc2SCC31COC(OC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L03 compound treatment 0.185 0.0013 0.04 0.184 8.26E-4 0.05 0.0621 0.9963 1912250 Bionet2_001617 c1coc(c1)c2ccnc3ncnn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L04 compound treatment 0.196 0.0123 0.38 0.196 0.0128 0.74 0.7914 0.9514 1912251 Bionet2_001618 COc1ccc(cc1)n2cc3ccsc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L05 compound treatment 0.184 3.04E-4 0.01 0.193 0.00983 0.57 0.4079 0.7187 1912252 Bionet2_001619 Clc1ccc(cc1)N2CSCC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L06 compound treatment 0.205 0.0213 0.66 0.198 0.0148 0.86 1.0688 0.9913 1912253 Bionet2_001620 Nc1c(cnn1c2ccccc2)c3cccc(c3)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L07 compound treatment 0.196 0.0123 0.38 0.202 0.0188 1.09 1.0365 0.9002 1912254 Bionet2_001621 Clc1ccc(cc1Cl)N2CS(=O)(=O)CC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L08 mock treatment 0.188 0.0043 0.13 0.19 0.00683 0.39 0.3724 0.8954 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L09 compound treatment 0.196 0.0123 0.38 0.186 0.00283 0.16 0.383 0.9293 1594710 Bionet2_001622 C1CN(CCO1)c2cnc3ccccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L10 mock treatment 0.178 -0.0057 -0.18 0.184 8.26E-4 0.05 -0.0901 -0.4964 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L11 compound treatment 0.197 0.0133 0.41 0.191 0.00783 0.45 0.609 0.9988 1499205 Bionet2_001623 CCN(CC)C(=O)c1cc2c(=O)c3cc(Cl)ccc3oc2nc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L12 mock treatment 0.181 -0.0027 -0.08 0.184 8.26E-4 0.05 -0.0249 -0.2601 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L13 compound treatment 0.187 0.0033 0.1 0.197 0.0138 0.8 0.6365 0.7907 1912255 Bionet2_001624 C/N=C/c1c(Cl)nc2sccn12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L14 mock treatment 0.183 -6.96E-4 -0.02 0.178 -0.00517 -0.3 -0.2264 -0.7558 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L15 compound treatment 0.185 0.0013 0.04 0.189 0.00583 0.34 0.2663 0.7858 1912256 Bionet2_001625 Oc1nc(nc(c1C#N)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L16 mock treatment 0.185 0.0013 0.04 0.184 8.26E-4 0.05 0.0621 0.9963 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L17 compound treatment 0.19 0.0063 0.19 0.192 0.00883 0.51 0.4976 0.9123 1912257 Bionet2_001626 CC(C)Oc1nc(nc(c1C#N)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L18 mock treatment 0.184 3.04E-4 0.01 0.187 0.00383 0.22 0.1629 0.7364 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L19 compound treatment 0.137 -0.0467 -1.44 0.153 -0.0302 -1.74 -2.2478 -0.9954 1912258 Bionet2_001627 FC(F)(F)c1cccc(CSc2ccc3nnc(Cl)n3n2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L20 mock treatment 0.191 0.0073 0.22 0.175 -0.00817 -0.47 -0.175 -0.3347 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L21 compound treatment 0.177 -0.0067 -0.21 0.184 8.26E-4 0.05 -0.1119 -0.5292 1912259 Bionet2_001628 CN(C)c1cc(nc(n1)c2ccccn2)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L22 mock treatment 0.183 -6.96E-4 -0.02 0.183 -1.74E-4 -0.01 -0.0222 -0.9406 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L23 mock treatment 0.194 0.0103 0.32 0.188 0.00483 0.28 0.4212 0.998 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 L24 mock treatment 0.192 0.0083 0.26 0.183 -1.74E-4 -0.01 0.1735 0.6788 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M01 compound treatment 0.171 -0.0127 -0.39 0.176 -0.00717 -0.41 -0.5691 -0.9996 1912260 Bionet2_001629 N#Cc1ccc(nc1)n2cccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M02 compound treatment 0.167 -0.0167 -0.51 0.17 -0.0132 -0.76 -0.9011 -0.9817 1912261 Bionet2_001630 c1cn(cn1)c2ccc(cc2)c3csnn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M03 compound treatment 0.187 0.0033 0.1 0.187 0.00383 0.22 0.2281 0.9379 1912262 Bionet2_001631 Clc1ccc(CN2CCOCC2)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M04 compound treatment 0.197 0.0133 0.41 0.203 0.0198 1.15 1.0991 0.9038 1912263 Bionet2_001632 CSc1ccccc1C(=O)Nc2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M05 compound treatment 0.182 -0.0017 -0.05 0.186 0.00283 0.16 0.0785 0.4584 1912264 Bionet2_001633 Clc1ccc(Cn2ccc3ccccc23)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M06 compound treatment 0.183 -6.96E-4 -0.02 0.187 0.00383 0.22 0.1411 0.6357 1912265 Bionet2_001634 COc1cccc(c1)C(=O)NC(Cc2ccccc2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M07 compound treatment 0.172 -0.0117 -0.36 0.217 0.0338 1.95 1.1272 0.5674 1912266 Bionet2_001635 COc1ccc2[nH]cc(/C=C\3/C(=O)N(C)C(=O)c4ccccc34)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M08 compound treatment 0.183 -6.96E-4 -0.02 0.2 0.0168 0.97 0.6721 0.6914 1912267 Bionet2_001636 OC(=O)CCC(=O)/C=C/c1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M09 compound treatment 0.184 3.04E-4 0.01 0.189 0.00583 0.34 0.2446 0.7265 1912268 Bionet2_001637 CCOC(=O)C(C)Oc1ccc(OCc2ccccc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M10 compound treatment 0.177 -0.0067 -0.21 0.177 -0.00617 -0.36 -0.3978 -0.9659 1912269 Bionet2_001638 OC(=O)/C=C/c1ccc2CCCc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M11 compound treatment 0.191 0.0073 0.22 0.195 0.0118 0.68 0.6418 0.8926 1912270 Bionet2_001639 CC(C)c1ccc(cc1)C(CC(=O)O)NC(=O)C2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M12 compound treatment 0.181 -0.0027 -0.08 0.184 8.26E-4 0.05 -0.0249 -0.2601 1912271 Bionet2_001640 O=c1[nH]c(nc2ccsc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M13 compound treatment 0.178 -0.0057 -0.18 0.186 0.00283 0.16 -0.0084 -0.0352 1912272 Bionet2_001641 FC(F)(F)c1ccc2N3CCCCC3C(=O)Nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M14 compound treatment 0.18 -0.0037 -0.11 0.196 0.0128 0.74 0.4435 0.5917 1912273 Bionet2_001642 OCc1cc(no1)c2ccccc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M15 compound treatment 0.137 -0.0467 -1.44 0.137 -0.0462 -2.67 -2.9013 -0.9578 1912274 Bionet2_001643 BrCc1ccc(cc1)c2noc(n2)c3ccncc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M16 compound treatment 0.203 0.0193 0.59 0.199 0.0158 0.91 1.0662 0.9782 1912275 Bionet2_001644 Clc1ccccc1N/C=C\2/Sc3ccccc3NC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M17 compound treatment 0.19 0.0063 0.19 0.197 0.0138 0.8 0.7018 0.854 1591873 Bionet2_001645 Nc1nn(cc1c2cccs2)c3ccc(Cl)cc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M18 compound treatment 0.178 -0.0057 -0.18 0.201 0.0178 1.03 0.6042 0.5785 1912276 Bionet2_001646 COc1ccc(N/C=C(/C#N)\c2cccs2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M19 compound treatment 0.183 -6.96E-4 -0.02 0.189 0.00583 0.34 0.2228 0.6608 1613921 Bionet2_001647 Fc1cccc(c1C#N)C(C#N)(N2CCOCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M20 compound treatment 0.157 -0.0267 -0.82 0.179 -0.00417 -0.24 -0.751 -0.8777 1912277 Bionet2_001648 COc1ccc(N/C=C(\C#N)/c2ccc(Cl)cc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M21 compound treatment 0.182 -0.0017 -0.05 0.188 0.00483 0.28 0.1602 0.565 1736316 Bionet2_001649 OCC1CN(Cc2ccccc2)C(O1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M22 compound treatment 0.181 -0.0027 -0.08 0.183 -1.74E-4 -0.01 -0.0657 -0.787 1912278 Bionet2_001650 FC(F)(F)c1nc2oc3ccccc3c(=O)c2cc1C(=O)NCC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M23 mock treatment 0.184 3.04E-4 0.01 0.181 -0.00217 -0.13 -0.0822 -0.6526 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 M24 mock treatment 0.181 -0.0027 -0.08 0.179 -0.00417 -0.24 -0.2291 -0.8986 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N01 compound treatment 0.19 0.0063 0.19 0.197 0.0138 0.8 0.7018 0.854 1912279 Bionet2_001651 CNC(=O)CSc1cnc2ccccc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N02 compound treatment 0.185 0.0013 0.04 0.187 0.00383 0.22 0.1846 0.822 1275031 Bionet2_001652 C=CCSc1nc2ccsc2c(=O)n1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N03 compound treatment 0.19 0.0063 0.19 0.19 0.00683 0.39 0.4159 0.9466 1312778 Bionet2_001653 Nc1c(cnc2ncnn12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N04 compound treatment 0.192 0.0083 0.26 0.198 0.0148 0.86 0.7861 0.8797 1912280 Bionet2_001654 FC(F)(F)Oc1ccc(cc1)n2cc3ccsc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N05 compound treatment 0.185 0.0013 0.04 0.18 -0.00317 -0.18 -0.1013 -0.5396 1732552 Bionet2_001655 COc1ccc(cc1)N2CS(=O)(=O)CC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N06 compound treatment 0.187 0.0033 0.1 0.188 0.00483 0.28 0.269 0.9065 1653899 Bionet2_001656 COC(=O)Nc1cn(Cc2cccnc2)c(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N07 compound treatment 0.178 -0.0057 -0.18 0.183 -1.74E-4 -0.01 -0.131 -0.7464 1146806 Bionet2_001657 Cc1nc2oc3ccccc3c(=O)c2cc1C(=O)NCC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N08 mock treatment 0.183 -6.96E-4 -0.02 0.183 -1.74E-4 -0.01 -0.0222 -0.9406 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N09 compound treatment 0.192 0.0083 0.26 0.196 0.0128 0.74 0.7044 0.899 1134723 Bionet2_001658 C1CN(CCN1c2ccccc2)c3cnc4ccccc4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N10 mock treatment 0.191 0.0073 0.22 0.191 0.00783 0.45 0.4785 0.9479 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N11 compound treatment 0.176 -0.0077 -0.24 0.194 0.0108 0.63 0.2748 0.411 1912281 Bionet2_001659 NC(=C(C#N)C#N)CSc1ccc(Cl)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N12 mock treatment 0.192 0.0083 0.26 0.194 0.0108 0.63 0.6228 0.922 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N13 compound treatment 0.119 -0.0647 -1.99 0.177 -0.00617 -0.36 -1.6591 -0.8208 1912282 Bionet2_001660 FC(F)(F)Oc1ccc(/N=C/c2c(Cl)nc3sccn23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N14 mock treatment 0.19 0.0063 0.19 0.197 0.0138 0.8 0.7018 0.854 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N15 compound treatment 0.197 0.0133 0.41 0.208 0.0248 1.43 1.3033 0.874 1682300 Bionet2_001661 CCN(CC)c1nc(nc(c1C#N)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N16 mock treatment 0.184 3.04E-4 0.01 0.185 0.00183 0.11 0.0812 0.7668 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N17 compound treatment 0.166 -0.0177 -0.54 0.166 -0.0172 -0.99 -1.0862 -0.9601 1912283 Bionet2_001662 O/N=C/c1c(nc2sccn12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N18 mock treatment 0.189 0.0053 0.16 0.185 0.00183 0.11 0.1899 0.9777 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N19 compound treatment 0.177 -0.0067 -0.21 0.183 -1.74E-4 -0.01 -0.1527 -0.7407 1912284 Bionet2_001663 FC(F)(F)c1cccc(Sc2ccc3nnc(Cl)n3n2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N20 mock treatment 0.188 0.0043 0.13 0.186 0.00283 0.16 0.209 0.9946 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N21 compound treatment 0.187 0.0033 0.1 0.19 0.00683 0.39 0.3507 0.8612 1912285 Bionet2_001664 CSc1cc(nc(n1)c2ccccn2)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N22 mock treatment 0.179 -0.0047 -0.14 0.185 0.00183 0.11 -0.0275 -0.154 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N23 mock treatment 0.19 0.0063 0.19 0.189 0.00583 0.34 0.375 0.9657 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 N24 mock treatment 0.178 -0.0057 -0.18 0.185 0.00183 0.11 -0.0493 -0.241 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O01 compound treatment 0.189 0.0053 0.16 0.177 -0.00617 -0.36 -0.1368 -0.3489 1912286 Bionet2_001665 COc1ccc(cc1)C(=C2C(=O)c3ccccc3C2=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O02 compound treatment 0.188 0.0043 0.13 0.191 0.00783 0.45 0.4132 0.8773 1912287 Bionet2_001666 COC(=O)C(N)Cc1ncc(cc1Cl)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O03 compound treatment 0.183 -6.96E-4 -0.02 0.185 0.00183 0.11 0.0595 0.5524 1912288 Bionet2_001667 Clc1ccc(CN2CCN(CC2)c3ccccc3)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O04 compound treatment 0.189 0.0053 0.16 0.188 0.00483 0.28 0.3125 0.9674 1912289 Bionet2_001668 CSc1ccccc1C(=O)Nc2cc(C)cc(C)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O05 compound treatment 0.18 -0.0037 -0.11 0.184 8.26E-4 0.05 -0.0466 -0.3783 1912290 Bionet2_001669 Clc1ccc(CN2CCC(Cc3ccccc3)CC2)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O06 compound treatment 0.195 0.0113 0.35 0.198 0.0148 0.86 0.8514 0.9212 1912291 Bionet2_001670 OC(=O)C(Cc1ccccc1)NC(=O)c2ccc(Cl)c(Cl)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O07 compound treatment 0.187 0.0033 0.1 0.181 -0.00217 -0.13 -0.0169 -0.1048 1912292 Bionet2_001671 COc1ccc(/C=C(\C#N)/S(=O)(=O)c2ccc(C)cc2)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O08 compound treatment 0.194 0.0103 0.32 0.193 0.00983 0.57 0.6254 0.9621 1912293 Bionet2_001672 CCOc1ccc(/C=C/C(=O)CCC(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O09 compound treatment 0.176 -0.0077 -0.24 0.193 0.00983 0.57 0.234 0.3805 1912294 Bionet2_001673 COC(=O)c1ccc(OCc2ccc(Cl)nc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O10 compound treatment 0.201 0.0173 0.53 0.2 0.0168 0.97 1.0635 0.9598 1912295 Bionet2_001674 ONc1cccnc1n2nc(cc2C(F)(F)F)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O11 compound treatment 0.187 0.0033 0.1 0.183 -1.74E-4 -0.01 0.0648 0.6341 1912296 Bionet2_001675 C1Oc2ccc(/C=N/c3ccccc3)cc2O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O12 compound treatment 0.175 -0.0087 -0.27 0.177 -0.00617 -0.36 -0.4413 -0.9899 1912297 Bionet2_001676 Cc1cccnc1NC(=O)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O13 compound treatment 0.174 -0.0097 -0.3 0.171 -0.0122 -0.7 -0.7081 -0.9271 1912298 Bionet2_001677 Nc1nccc(n1)c2cccc(c2)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O14 compound treatment 0.195 0.0113 0.35 0.182 -0.00117 -0.07 0.1979 0.5587 1912299 Bionet2_001678 CC(C)(C)C(=O)Cc1nc(O)cs1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O15 compound treatment 0.186 0.0023 0.07 0.184 8.26E-4 0.05 0.0839 0.9815 1912300 Bionet2_001679 COC(=O)c1cnc(Cl)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O16 compound treatment 0.184 3.04E-4 0.01 0.192 0.00883 0.51 0.3671 0.72 1912301 Bionet2_001680 Clc1ccc2NC(=O)/C(=C\Nc3ccccc3)/Sc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O17 compound treatment 0.2 0.0163 0.5 0.203 0.0198 1.15 1.1643 0.9314 1380177 Bionet2_001681 Clc1ccc(cc1)C(=O)CC2OC(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O18 compound treatment 0.233 0.0493 1.52 0.226 0.0428 2.47 2.8213 0.9724 1912302 Bionet2_001682 CN(C)c1nn(cc1c2ccccc2)C(=S)Nc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O19 compound treatment 0.167 -0.0167 -0.51 0.174 -0.00917 -0.53 -0.7378 -0.9999 1201038 Bionet2_001683 COc1ccccc1C(C#N)c2cccc(Cl)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O20 compound treatment 0.173 -0.0107 -0.33 0.167 -0.0162 -0.93 -0.8932 -0.9018 1912303 Bionet2_001684 FC(F)(F)c1cccc(N/C=C(\C#N)/c2ccc(Cl)cc2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O21 compound treatment 0.192 0.0083 0.26 0.193 0.00983 0.57 0.5819 0.935 1912304 Bionet2_001685 CS/C(=N/c1ccccc1)/NCc2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O22 compound treatment 0.194 0.0103 0.32 0.183 -1.74E-4 -0.01 0.217 0.6843 1912305 Bionet2_001686 S(c1ccccc1)c2cnc3ccccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O23 mock treatment 0.188 0.0043 0.13 0.184 8.26E-4 0.05 0.1273 0.905 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 O24 mock treatment 0.172 -0.0117 -0.36 0.184 8.26E-4 0.05 -0.2206 -0.608 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P01 compound treatment 0.191 0.0073 0.22 0.195 0.0118 0.68 0.6418 0.8926 1912306 Bionet2_001687 CN(C)C(=O)CSc1cnc2ccccc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P02 compound treatment 0.188 0.0043 0.13 0.19 0.00683 0.39 0.3724 0.8954 1912307 Bionet2_001688 Cc1nc(N)nc(Sc2ccc(Cl)cc2)c1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P03 compound treatment 0.183 -6.96E-4 -0.02 0.183 -1.74E-4 -0.01 -0.0222 -0.9406 1541367 Bionet2_001689 Nc1c(cnc2ncnn12)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P04 compound treatment 0.19 0.0063 0.19 0.192 0.00883 0.51 0.4976 0.9123 1912308 Bionet2_001690 COc1ccc(c(OC)c1)n2cc3ccsc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P05 compound treatment 0.191 0.0073 0.22 0.191 0.00783 0.45 0.4785 0.9479 1912309 Bionet2_001691 Fc1ccc(N/C=C/2\C(=O)N(CS2=O)c3ccc(F)cc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P06 compound treatment 0.185 0.0013 0.04 0.184 8.26E-4 0.05 0.0621 0.9963 1193117 Bionet2_001692 COC(=O)Nc1cn(Cc2ccccn2)c(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P07 compound treatment 0.181 -0.0027 -0.08 0.19 0.00683 0.39 0.2202 0.5465 1713483 Bionet2_001693 Clc1ccc(cc1Cl)c2ccnc3c(C#N)cnn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P08 mock treatment 0.186 0.0023 0.07 0.182 -0.00117 -0.07 0.0022 0.0221 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P09 compound treatment 0.193 0.0093 0.29 0.198 0.0148 0.86 0.8079 0.8948 1912310 Bionet2_001694 Clc1ccccc1CSc2cnc3ccccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P10 mock treatment 0.188 0.0043 0.13 0.18 -0.00317 -0.18 -0.036 -0.1593 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P11 compound treatment 0.201 0.0173 0.53 0.199 0.0158 0.91 1.0227 0.9669 1124817 Bionet2_001695 NC(=C(C#N)C#N)COc1cccc(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P12 mock treatment 0.177 -0.0067 -0.21 0.182 -0.00117 -0.07 -0.1936 -0.8928 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P13 compound treatment 0.208 0.0243 0.75 0.206 0.0228 1.32 1.4608 0.9639 1912311 Bionet2_001696 Oc1ccccc1/N=C/c2c(Cl)nc3sccn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P14 mock treatment 0.189 0.0053 0.16 0.175 -0.00817 -0.47 -0.2185 -0.4374 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P15 compound treatment 0.198 0.0143 0.44 0.191 0.00783 0.45 0.6307 0.9999 1912312 Bionet2_001697 C=CCNc1nc(nc(c1C#N)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P16 mock treatment 0.184 3.04E-4 0.01 0.188 0.00483 0.28 0.2037 0.7304 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P17 compound treatment 0.179 -0.0047 -0.14 0.185 0.00183 0.11 -0.0275 -0.154 1103127 Bionet2_001698 N#Cc1c(nc2sccn12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P18 mock treatment 0.18 -0.0037 -0.11 0.18 -0.00317 -0.18 -0.21 -0.9736 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P19 compound treatment 0.193 0.0093 0.29 0.196 0.0128 0.74 0.7262 0.9144 1912313 Bionet2_001699 FC(F)(F)c1cccc(c1)S(=O)c2ccc3nnc(Cl)n3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P20 mock treatment 0.184 3.04E-4 0.01 0.179 -0.00417 -0.24 -0.1639 -0.6791 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P21 compound treatment 0.186 0.0023 0.07 0.186 0.00283 0.16 0.1655 0.9302 1912314 Bionet2_001700 CC(C)Nc1cc(nc(n1)c2ccccn2)C(F)(F)F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P22 mock treatment 0.184 3.04E-4 0.01 0.183 -1.74E-4 -0.01 -5.0E-4 -0.0353 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P23 mock treatment 0.179 -0.0047 -0.14 0.18 -0.00317 -0.18 -0.2317 -0.993 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1368 P24 mock treatment 0.196 0.0123 0.38 0.192 0.00883 0.51 0.6281 0.9892 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A01 compound treatment 0.201 0.0136 0.42 0.232 0.0423 2.44 2.0238 0.8162 1983483 ChemDiv2_000001 Brc1ccc(cc1)c2nc(cc(=O)[nH]2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A02 compound treatment 0.194 0.00659 0.2 0.188 -0.00169 -0.1 0.0745 0.331 1016552 ChemDiv2_000002 OC(=O)C(Cc1ccccc1)N2C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A03 compound treatment 0.187 -4.06E-4 -0.01 0.192 0.00231 0.13 0.0856 0.6382 1720014 ChemDiv2_000003 OC(=O)COc1ccc(C(=O)Cc2ccc3OCCCOc3c2)c(O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A04 compound treatment 0.175 -0.0124 -0.38 0.202 0.0123 0.71 0.2331 0.2888 1983484 ChemDiv2_000004 CC(=O)OCCNc1ccc2noc3-c4ccccc4C(=O)c1c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A05 compound treatment 0.191 0.00359 0.11 0.197 0.00731 0.42 0.3768 0.8631 1519182 ChemDiv2_000005 OC(=O)CCc1nc2ccccc2oc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A06 compound treatment 0.189 0.00159 0.05 0.205 0.0153 0.88 0.6601 0.7452 1012562 ChemDiv2_000006 N#CCCN1CCN(CCC#N)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A07 compound treatment 0.25 0.0626 1.93 0.248 0.0583 3.37 3.7428 0.9648 1642646 ChemDiv2_000007 CCOC(=O)C1Nc2c(C)c(ccc2C3C=CCC31)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A08 compound treatment 0.195 0.00759 0.23 0.191 0.00131 0.08 0.2187 0.8909 1983485 ChemDiv2_000008 CCCN(CCC)C(=O)C1C(C2CC1C=C2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A09 compound treatment 0.191 0.00359 0.11 0.2 0.0103 0.6 0.4993 0.8242 1193500 ChemDiv2_000009 CC(=O)N(C1SC(=O)N(C1=O)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A10 compound treatment 0.171 -0.0164 -0.5 0.162 -0.0277 -1.6 -1.4876 -0.8871 1983486 ChemDiv2_000010 O/N=C/c1ccc2cccc(O)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A11 compound treatment 0.197 0.00959 0.3 0.189 -6.88E-4 -0.04 0.1806 0.6065 1983487 ChemDiv2_000011 O=S(=O)(CCC#N)c1ccc(Cc2ccc(cc2)S(=O)(=O)CCC#N)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A12 compound treatment 0.194 0.00659 0.2 0.189 -6.88E-4 -0.04 0.1153 0.558 1579024 ChemDiv2_000012 O=C(Nc1nonc1NC(=O)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A13 compound treatment 0.193 0.00559 0.17 0.192 0.00231 0.13 0.2161 0.9922 1003119 ChemDiv2_000013 O=C(CC(=O)Nc1ccccc1)Nc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A14 compound treatment 0.169 -0.0184 -0.57 0.173 -0.0167 -0.96 -1.0818 -0.9678 1381677 ChemDiv2_000014 O=C(Oc1ccc(OC(=O)c2ccco2)c(C#N)c1C#N)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A15 compound treatment 0.198 0.0106 0.33 0.208 0.0183 1.06 0.9783 0.8839 1685226 ChemDiv2_000015 Nc1cc(C(=O)O)c(Oc2ccc(Cl)cc2Cl)cc1C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A16 compound treatment 0.196 0.00859 0.26 0.203 0.0133 0.77 0.7306 0.8986 1333910 ChemDiv2_000016 Nc1ccc(Oc2ccc(cc2)C(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A17 compound treatment 0.192 0.00459 0.14 0.181 -0.00869 -0.5 -0.2549 -0.489 1251693 ChemDiv2_000017 CCOC(=O)c1ccccc1S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A18 compound treatment 0.179 -0.00841 -0.26 0.204 0.0143 0.83 0.4017 0.4638 1068289 ChemDiv2_000018 Clc1ccc(cc1)S(=O)(=O)N2CCOC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A19 compound treatment 0.229 0.0416 1.28 0.246 0.0563 3.25 3.2045 0.9168 1983488 ChemDiv2_000019 CC(=O)N1CC(=O)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A20 compound treatment 0.191 0.00359 0.11 0.216 0.0263 1.52 1.1528 0.7565 1368266 ChemDiv2_000020 O=C(Nc1ccccc1)c2ccc3C(=O)c4ccccc4-c5onc2c53 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A21 compound treatment 0.183 -0.00441 -0.14 0.194 0.00431 0.25 0.0803 0.2832 1138701 ChemDiv2_000021 CN(C)c1c(N)c(=O)oc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A22 compound treatment 0.184 -0.00341 -0.1 0.19 3.12E-4 0.02 -0.0613 -0.5768 1118921 ChemDiv2_000022 CCOC(=O)C1C(CN(C(=O)c2ccc(OC)cc2)C1=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A23 mock treatment 0.185 -0.00241 -0.07 0.182 -0.00769 -0.44 -0.3663 -0.8137 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 A24 mock treatment 0.191 0.00359 0.11 0.215 0.0253 1.46 1.112 0.7584 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B01 compound treatment 0.215 0.0276 0.85 0.225 0.0353 2.04 2.0423 0.9245 1679054 ChemDiv2_000023 OC(=O)COc1ccc-2c(c1)C(=O)c3cc(OCC(=O)O)ccc32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B02 compound treatment 0.2 0.0126 0.39 0.192 0.00231 0.13 0.3683 0.899 1302745 ChemDiv2_000024 CCC(C)NC(=O)c1ccccc1c2nc3ccccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B03 compound treatment 0.191 0.00359 0.11 0.193 0.00331 0.19 0.2134 0.966 1220490 ChemDiv2_000025 CC(=O)N(C(=O)C)c1c(N2CCCC2)c3ccccc3oc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B04 compound treatment 0.196 0.00859 0.26 0.203 0.0133 0.77 0.7306 0.8986 1365627 ChemDiv2_000026 Cc1ccc(OCC(=O)NCCc2ccccc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B05 compound treatment 0.198 0.0106 0.33 0.194 0.00431 0.25 0.4065 0.9912 1983489 ChemDiv2_000027 CN(C)C(=O)c1ccc2CCc3cccc1c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B06 compound treatment 0.23 0.0426 1.31 0.233 0.0433 2.5 2.6953 0.9544 1673236 ChemDiv2_000028 Nc1cc(CCCC(=O)O)sc1CCCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B07 compound treatment 0.189 0.00159 0.05 0.191 0.00131 0.08 0.0883 0.9777 1983490 ChemDiv2_000029 O/N=C/c1cccc(C(=O)O)c1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B08 compound treatment 0.193 0.00559 0.17 0.197 0.00731 0.42 0.4203 0.9216 1670947 ChemDiv2_000030 OC(C#CCN1CCOCC1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B09 compound treatment 0.196 0.00859 0.26 0.191 0.00131 0.08 0.2405 0.8747 1983491 ChemDiv2_000031 Cn1ncc2nnn(c3ccccc3)c(=O)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B10 compound treatment 0.194 0.00659 0.2 0.186 -0.00369 -0.21 -0.0072 -0.0245 1281145 ChemDiv2_000032 OCCN1CCN(CCN2CCn3c2nc4ccccc34)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B11 compound treatment 0.191 0.00359 0.11 0.195 0.00531 0.31 0.2951 0.9049 1180567 ChemDiv2_000033 OC(CNC1CCCCC1)CNC2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B12 compound treatment 0.19 0.00259 0.08 0.194 0.00431 0.25 0.2325 0.8891 1983492 ChemDiv2_000034 O=C1NCC(=C1)OCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B13 compound treatment 0.194 0.00659 0.2 0.199 0.00931 0.54 0.5237 0.9111 1523758 ChemDiv2_000035 OC1(COc2ccccc2O1)c3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B14 compound treatment 0.192 0.00459 0.14 0.197 0.00731 0.42 0.3986 0.8949 1983493 ChemDiv2_000036 COC(=O)CCC(=O)Nc1ccc(F)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B15 compound treatment 0.191 0.00359 0.11 0.188 -0.00169 -0.1 0.0092 0.0626 1983494 ChemDiv2_000037 OC[C@H]1O[C@@H]2C(Oc3nc(=O)ccn23)[C@H]1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B16 compound treatment 0.189 0.00159 0.05 0.193 0.00331 0.19 0.1699 0.8605 1983495 ChemDiv2_000038 CC1CCN(CC1)S(=O)(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B17 compound treatment 0.185 -0.00241 -0.07 0.194 0.00431 0.25 0.1238 0.4764 1983496 ChemDiv2_000039 Cc1cc(C)n(n1)c2ccccc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B18 compound treatment 0.174 -0.0134 -0.41 0.17 -0.0197 -1.14 -1.0956 -0.9058 1174610 ChemDiv2_000040 Cc1cccc(NC(=O)c2cc3ccccc3o2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B19 compound treatment 0.189 0.00159 0.05 0.19 3.12E-4 0.02 0.0474 0.9079 1983497 ChemDiv2_000041 Brc1ccccc1C(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B20 compound treatment 0.189 0.00159 0.05 0.19 3.12E-4 0.02 0.0474 0.9079 1004101 ChemDiv2_000042 COc1ccccc1NC(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B21 compound treatment 0.193 0.00559 0.17 0.195 0.00531 0.31 0.3386 0.9626 1780857 ChemDiv2_000043 CCOC(=O)CSc1nc(=O)c(NCC(=O)OC)n[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B22 compound treatment 0.186 -0.00141 -0.04 0.184 -0.00569 -0.33 -0.2629 -0.7934 1781228 ChemDiv2_000044 COC(=O)CCc1n[nH]c(=O)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B23 mock treatment 0.195 0.00759 0.23 0.194 0.00431 0.25 0.3413 0.9995 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 B24 mock treatment 0.198 0.0106 0.33 0.201 0.0113 0.65 0.6924 0.9483 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C01 compound treatment 0.166 -0.0214 -0.66 0.167 -0.0227 -1.31 -1.3921 -0.9493 1565050 ChemDiv2_000045 CC(=O)Nc1ccc(C(=O)c2ccccc2)c(O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C02 compound treatment 0.184 -0.00341 -0.1 0.181 -0.00869 -0.5 -0.4289 -0.8367 1489045 ChemDiv2_000046 CN1CCN(CCCC(=O)Nc2c(C)cc(C)cc2C)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C03 compound treatment 0.178 -0.00941 -0.29 0.176 -0.0137 -0.79 -0.7636 -0.907 1983498 ChemDiv2_000047 OC(=O)c1ccc2C(=O)n3c(nc4ccccc34)-c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C04 compound treatment 0.182 -0.00541 -0.17 0.186 -0.00369 -0.21 -0.2682 -0.9925 1346852 ChemDiv2_000048 CC1(C)CC(CC(C)(C)N1)NC(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C05 compound treatment 0.183 -0.00441 -0.14 0.186 -0.00369 -0.21 -0.2464 -0.9762 1692917 ChemDiv2_000049 CCOC(=O)c1cc2C(=O)c3ccccc3-n2c1N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C06 compound treatment 0.172 -0.0154 -0.47 0.175 -0.0147 -0.85 -0.9349 -0.9621 1983499 ChemDiv2_000050 CCN1CCC(=NO)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C07 compound treatment 0.178 -0.00941 -0.29 0.178 -0.0117 -0.68 -0.6819 -0.9285 1263031 ChemDiv2_000051 Cc1cc(C)c2c(O)nc(SCC(=O)O)nc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C08 compound treatment 0.179 -0.00841 -0.26 0.176 -0.0137 -0.79 -0.7418 -0.8919 1983500 ChemDiv2_000052 COC(=O)C(C)OC(=O)c1ccc(Cl)c(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C09 compound treatment 0.178 -0.00941 -0.29 0.18 -0.00969 -0.56 -0.6002 -0.9529 1983501 ChemDiv2_000053 ClCCCn1c(=O)[nH]c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C10 compound treatment 0.177 -0.0104 -0.32 0.173 -0.0167 -0.96 -0.9079 -0.8939 1921327 ChemDiv2_000054 OCCSc1c(F)c(F)c(SCCO)c(F)c1F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C11 compound treatment 0.172 -0.0154 -0.47 0.178 -0.0117 -0.68 -0.8124 -0.985 1502394 ChemDiv2_000055 COC(=O)CCS(=O)(=O)c1ccc2ccccc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C12 compound treatment 0.18 -0.00741 -0.23 0.185 -0.00469 -0.27 -0.3525 -0.9963 1002875 ChemDiv2_000056 OCC1COc2ccccc2O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C13 compound treatment 0.167 -0.0204 -0.63 0.167 -0.0227 -1.31 -1.3704 -0.9432 1983502 ChemDiv2_000057 CC(C)COC(=O)c1ccc(O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C14 compound treatment 0.19 0.00259 0.08 0.192 0.00231 0.13 0.1509 0.9696 1190916 ChemDiv2_000058 CC(C)COC(=O)c1ccccc1OC(=O)c2ccncc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C15 compound treatment 0.164 -0.0234 -0.72 0.183 -0.00669 -0.39 -0.7821 -0.9574 1423723 ChemDiv2_000059 O=C1CCNc2ccc(cc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C16 compound treatment 0.177 -0.0104 -0.32 0.175 -0.0147 -0.85 -0.8262 -0.9112 1016413 ChemDiv2_000060 OC(=O)C1(CCCC1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C17 compound treatment 0.176 -0.0114 -0.35 0.179 -0.0107 -0.62 -0.6845 -0.9641 1983503 ChemDiv2_000061 Cc1ccn(CO)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C18 compound treatment 0.174 -0.0134 -0.41 0.176 -0.0137 -0.79 -0.8506 -0.9539 1983504 ChemDiv2_000062 O=C(Oc1ccccc1)n2c(=S)oc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C19 compound treatment 0.179 -0.00841 -0.26 0.187 -0.00269 -0.16 -0.2926 -0.9702 1302032 ChemDiv2_000063 O=C1CN(CC(=O)N1CCc2ccccc2)S(=O)(=O)CCOc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C20 compound treatment 0.174 -0.0134 -0.41 0.174 -0.0157 -0.91 -0.9323 -0.9365 1018145 ChemDiv2_000064 Oc1ccc(Br)cc1C(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C21 compound treatment 0.173 -0.0144 -0.44 0.177 -0.0127 -0.73 -0.8315 -0.971 1212582 ChemDiv2_000065 Nc1c(N2CCCCC2)c3ccccc3oc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C22 compound treatment 0.172 -0.0154 -0.47 0.179 -0.0107 -0.62 -0.7715 -0.9915 1577618 ChemDiv2_000066 OC(=O)C1C(CNC1=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C23 mock treatment 0.173 -0.0144 -0.44 0.177 -0.0127 -0.73 -0.8315 -0.971 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 C24 mock treatment 0.191 0.00359 0.11 0.181 -0.00869 -0.5 -0.2767 -0.5385 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D01 compound treatment 0.194 0.00659 0.2 0.186 -0.00369 -0.21 -0.0072 -0.0245 1391083 ChemDiv2_000067 O=C1C2CN3CC1(CN(C2)CC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D02 compound treatment 0.19 0.00259 0.08 0.185 -0.00469 -0.27 -0.135 -0.4784 1156177 ChemDiv2_000068 O=C(NCCc1ccccc1)c2ccc3[nH]cnc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D03 compound treatment 0.186 -0.00141 -0.04 0.183 -0.00669 -0.39 -0.3037 -0.7814 1211005 ChemDiv2_000069 N=c1sccn1CC(=O)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D04 compound treatment 0.184 -0.00341 -0.1 0.18 -0.00969 -0.56 -0.4697 -0.8252 1983505 ChemDiv2_000070 CCN(CC)C(=O)COc1cc(C)ccc1C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D05 compound treatment 0.187 -4.06E-4 -0.01 0.184 -0.00569 -0.33 -0.2411 -0.7335 1013613 ChemDiv2_000071 OC(=O)Cc1ccc2CCc3cccc1c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D06 compound treatment 0.189 0.00159 0.05 0.186 -0.00369 -0.21 -0.1159 -0.5305 1471312 ChemDiv2_000072 CN(C)CCCN1C(=O)CCCCc2sc3CCCCc3c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D07 compound treatment 0.197 0.00959 0.3 0.192 0.00231 0.13 0.3031 0.9358 1010969 ChemDiv2_000073 O=C(c1ccccc1)c2ccncc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D08 compound treatment 0.187 -4.06E-4 -0.01 0.183 -0.00669 -0.39 -0.282 -0.7296 1983506 ChemDiv2_000074 CCC1(O)CC(C)N(C)CC1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D09 compound treatment 0.194 0.00659 0.2 0.187 -0.00269 -0.16 0.0336 0.1317 1491510 ChemDiv2_000075 CCC(C)(O)c1nnn(c2nonc2N)c1C(C)(O)CC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D10 compound treatment 0.183 -0.00441 -0.14 0.18 -0.00969 -0.56 -0.4915 -0.8537 1937732 ChemDiv2_000076 CCc1ncc(C(O)c2ccccc2)n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D11 compound treatment 0.197 0.00959 0.3 0.238 0.0483 2.79 2.1818 0.7775 1297399 ChemDiv2_000077 CCN1C(=O)C(SC1=S)C(=O)c2ccc(OC)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D12 compound treatment 0.184 -0.00341 -0.1 0.18 -0.00969 -0.56 -0.4697 -0.8252 1527285 ChemDiv2_000078 OC(=O)C1CC=CCC1C(=O)Nc2cccc(c2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D13 compound treatment 0.182 -0.00541 -0.17 0.183 -0.00669 -0.39 -0.3907 -0.9291 1690603 ChemDiv2_000079 CCc1cc(c2n[nH]cc2c3cscn3)c(O)cc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D14 compound treatment 0.185 -0.00241 -0.07 0.182 -0.00769 -0.44 -0.3663 -0.8137 1983507 ChemDiv2_000080 CC(Oc1cccc(Cl)c1)n2cncn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D15 compound treatment 0.181 -0.00641 -0.2 0.18 -0.00969 -0.56 -0.535 -0.9018 1921382 ChemDiv2_000081 O=C(Cc1ccccc1)NCCCN2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D16 compound treatment 0.179 -0.00841 -0.26 0.181 -0.00869 -0.5 -0.5376 -0.9524 1983508 ChemDiv2_000082 CN(C1CCCCC1)S(=O)(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D17 compound treatment 0.175 -0.0124 -0.38 0.178 -0.0117 -0.68 -0.7471 -0.9635 1717876 ChemDiv2_000083 COc1cccc2ccc(=O)[nH]c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D18 compound treatment 0.186 -0.00141 -0.04 0.188 -0.00169 -0.1 -0.0995 -0.9331 1712967 ChemDiv2_000084 COC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D19 compound treatment 0.184 -0.00341 -0.1 0.184 -0.00569 -0.33 -0.3064 -0.8885 1195277 ChemDiv2_000085 Nc1c(nnn1Cc2ccccc2)C3=NCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D20 compound treatment 0.185 -0.00241 -0.07 0.188 -0.00169 -0.1 -0.1212 -0.9908 1009044 ChemDiv2_000086 Cc1cccc(NC(=O)c2ccccc2Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D21 compound treatment 0.173 -0.0144 -0.44 0.173 -0.0167 -0.96 -0.9948 -0.9378 1642812 ChemDiv2_000087 Cc1cc(=O)oc2cc(OC(=O)c3ccco3)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D22 compound treatment 0.182 -0.00541 -0.17 0.187 -0.00269 -0.16 -0.2273 -0.9994 1983509 ChemDiv2_000088 CN(C)c1c(C)nc(O)nc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D23 mock treatment 0.18 -0.00741 -0.23 0.182 -0.00769 -0.44 -0.475 -0.9519 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 D24 mock treatment 0.186 -0.00141 -0.04 0.179 -0.0107 -0.62 -0.4671 -0.7548 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E01 compound treatment 0.185 -0.00241 -0.07 0.18 -0.00969 -0.56 -0.448 -0.7937 1983510 ChemDiv2_000089 CCCc1nn(c(CCC)c1CC)c2ccc(=O)[nH]n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E02 compound treatment 0.188 5.94E-4 0.02 0.194 0.00431 0.25 0.189 0.7569 1311971 ChemDiv2_000090 CCc1nc(C)ccc1OCC(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E03 compound treatment 0.177 -0.0104 -0.32 0.179 -0.0107 -0.62 -0.6628 -0.9532 1375698 ChemDiv2_000091 OC(=O)c1ccc(cc1)c2ccc(O)c(F)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E04 compound treatment 0.193 0.00559 0.17 0.194 0.00431 0.25 0.2978 0.9837 1005213 ChemDiv2_000092 CN(C)c1ccc(cc1)c2ccc(cc2)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E05 compound treatment 0.168 -0.0194 -0.6 0.172 -0.0177 -1.02 -1.1444 -0.9672 1309783 ChemDiv2_000093 Oc1ccc2OC3(CCCCC3c2c1)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E06 compound treatment 0.192 0.00459 0.14 0.189 -6.88E-4 -0.04 0.0718 0.4894 1983511 ChemDiv2_000094 BrCCc1nc(CCBr)n(Cc2ccccc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E07 compound treatment 0.199 0.0116 0.36 0.197 0.00731 0.42 0.5508 0.9965 1010682 ChemDiv2_000095 OC(=O)C1(O)c2ccccc2-c3ccccc31 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E08 compound treatment 0.232 0.0446 1.37 0.265 0.0753 4.35 4.0457 0.887 1636834 ChemDiv2_000096 CC(=O)Nc1ccc(cc1)c2nc3c(Cl)cccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E09 compound treatment 0.196 0.00859 0.26 0.194 0.00431 0.25 0.363 0.9996 1983512 ChemDiv2_000097 N#Cc1ccc(/C=C/c2ccc(C#N)cc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E10 compound treatment 0.19 0.00259 0.08 0.187 -0.00269 -0.16 -0.0534 -0.3057 1125917 ChemDiv2_000098 CCOc1ccccc1OC(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E11 compound treatment 0.178 -0.00941 -0.29 0.179 -0.0107 -0.62 -0.6411 -0.9403 1052399 ChemDiv2_000099 O=C1CCC(CC1)C2CCC(=O)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E12 compound treatment 0.183 -0.00441 -0.14 0.183 -0.00669 -0.39 -0.369 -0.9013 1042714 ChemDiv2_000100 Cc1ncc(CO)c2COC(C)(C)Oc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E13 compound treatment 0.225 0.0376 1.16 0.219 0.0293 1.69 2.0147 0.9827 1616529 ChemDiv2_000101 CCC(Oc1ccc(c(C)c1)C(C)(C)CC)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E14 compound treatment 0.182 -0.00541 -0.17 0.183 -0.00669 -0.39 -0.3907 -0.9291 1687174 ChemDiv2_000102 CCOC(=O)CC(=O)Nc1ccc(cc1)C(=O)OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E15 compound treatment 0.181 -0.00641 -0.2 0.182 -0.00769 -0.44 -0.4533 -0.9331 1983513 ChemDiv2_000103 CCn1c(C)nc2cc(CO)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E16 compound treatment 0.193 0.00559 0.17 0.197 0.00731 0.42 0.4203 0.9216 1501259 ChemDiv2_000104 O=C(Nc1cccc(OC(=O)c2cccnc2)c1)c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E17 compound treatment 0.178 -0.00941 -0.29 0.18 -0.00969 -0.56 -0.6002 -0.9529 1116263 ChemDiv2_000105 CC(=O)n1ccc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E18 compound treatment 0.164 -0.0234 -0.72 0.167 -0.0227 -1.31 -1.4356 -0.9602 1550751 ChemDiv2_000106 Cc1ccc(O)c(CN2CCN(CC2)c3ccccc3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E19 compound treatment 0.179 -0.00841 -0.26 0.179 -0.0107 -0.62 -0.6193 -0.9254 1011862 ChemDiv2_000107 O=C(CCc1ccccc1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E20 compound treatment 0.182 -0.00541 -0.17 0.184 -0.00569 -0.33 -0.3499 -0.9502 1570986 ChemDiv2_000108 CC1=Nc2ccc(C)cc2N(Cc3ccccc3)C(=O)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E21 compound treatment 0.17 -0.0174 -0.54 0.176 -0.0137 -0.79 -0.9376 -0.982 1983514 ChemDiv2_000109 O/N=C/C(=O)Nc1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E22 compound treatment 0.183 -0.00441 -0.14 0.192 0.00231 0.13 -0.0014 -0.0072 1595215 ChemDiv2_000110 COC(=O)c1c(C)nc(C)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E23 mock treatment 0.18 -0.00741 -0.23 0.186 -0.00369 -0.21 -0.3117 -0.9994 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 E24 mock treatment 0.191 0.00359 0.11 0.186 -0.00369 -0.21 -0.0725 -0.3019 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F01 compound treatment 0.19 0.00259 0.08 0.192 0.00231 0.13 0.1509 0.9696 1655507 ChemDiv2_000111 Nc1nc(cc(=O)[nH]1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F02 compound treatment 0.189 0.00159 0.05 0.188 -0.00169 -0.1 -0.0343 -0.314 1318801 ChemDiv2_000112 Cc1ccc(NC(=O)COc2ccccc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F03 compound treatment 0.189 0.00159 0.05 0.184 -0.00569 -0.33 -0.1976 -0.595 1451006 ChemDiv2_000113 C=CCOC(=O)c1ccc2C(=O)N(C(=O)c2c1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F04 compound treatment 0.184 -0.00341 -0.1 0.185 -0.00469 -0.27 -0.2655 -0.9146 1516059 ChemDiv2_000114 NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F05 compound treatment 0.194 0.00659 0.2 0.191 0.00131 0.08 0.197 0.9099 1983515 ChemDiv2_000115 C1Cc2nc(cn2C1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F06 compound treatment 0.201 0.0136 0.42 0.2 0.0103 0.6 0.7168 0.985 1983516 ChemDiv2_000116 CSc1ccc(s1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F07 compound treatment 0.198 0.0106 0.33 0.2 0.0103 0.6 0.6516 0.9597 1419480 ChemDiv2_000117 CN(C)c1ccc(cc1)c2nc3cc(N)ccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F08 compound treatment 0.195 0.00759 0.23 0.195 0.00531 0.31 0.3821 0.9909 1983517 ChemDiv2_000118 O/N=C(/CCc1ccccc1)\C2(O)CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F09 compound treatment 0.18 -0.00741 -0.23 0.176 -0.0137 -0.79 -0.7201 -0.8752 1583162 ChemDiv2_000119 Cn1c(O)c(C(=O)c2ccccc2)c(=O)n(C)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F10 compound treatment 0.189 0.00159 0.05 0.189 -6.88E-4 -0.04 0.0066 0.1043 1698928 ChemDiv2_000120 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC(CO)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F11 compound treatment 0.15 -0.0374 -1.15 0.159 -0.0307 -1.77 -2.0668 -0.9781 1983518 ChemDiv2_000121 O=C1CC(=Nc2ccccc2N1)/C=C/c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F12 compound treatment 0.211 0.0236 0.73 0.212 0.0223 1.29 1.4244 0.9631 1119326 ChemDiv2_000122 OCCNC(=O)c1cccc2Cc3cc(I)ccc3-c21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F13 compound treatment 0.194 0.00659 0.2 0.195 0.00531 0.31 0.3604 0.9798 1515023 ChemDiv2_000123 CC(=O)OC1(COc2ccccc2O1)c3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F14 compound treatment 0.185 -0.00241 -0.07 0.185 -0.00469 -0.27 -0.2438 -0.8685 1429897 ChemDiv2_000124 Cc1c(C#N)c(N)sc1C(=O)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F15 compound treatment 0.19 0.00259 0.08 0.186 -0.00369 -0.21 -0.0942 -0.4142 1455150 ChemDiv2_000125 COc1cc2CC(C)(C)n3c(nc4ccccc4c3=O)-c2cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F16 compound treatment 0.183 -0.00441 -0.14 0.185 -0.00469 -0.27 -0.2873 -0.9488 1025749 ChemDiv2_000126 CS(=O)(=O)NCc1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F17 compound treatment 0.186 -0.00141 -0.04 0.182 -0.00769 -0.44 -0.3446 -0.7723 1983519 ChemDiv2_000127 Clc1cc(Cl)c2cccnc2c1N(C(=O)c3ccco3)C(=O)c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F18 compound treatment 0.19 0.00259 0.08 0.194 0.00431 0.25 0.2325 0.8891 1489396 ChemDiv2_000128 CCOC(=O)c1ccccc1NC(=O)c2cc3ccccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F19 compound treatment 0.187 -4.06E-4 -0.01 0.187 -0.00269 -0.16 -0.1186 -0.7616 1027265 ChemDiv2_000129 OC(=O)CC1(CC(=O)O)CCCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F20 compound treatment 0.193 0.00559 0.17 0.193 0.00331 0.19 0.2569 0.9986 1983520 ChemDiv2_000130 Clc1ccccc1c2n[nH]c(=S)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F21 compound treatment 0.185 -0.00241 -0.07 0.183 -0.00669 -0.39 -0.3255 -0.8275 1983521 ChemDiv2_000131 CC(C)C(N1C(=O)CSC1=S)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F22 compound treatment 0.2 0.0126 0.39 0.189 -6.88E-4 -0.04 0.2458 0.6313 1983522 ChemDiv2_000132 CC(C)C(=O)c1ccc(OCCOc2ccc(C#N)cc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F23 mock treatment 0.19 0.00259 0.08 0.196 0.00631 0.36 0.3142 0.8419 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 F24 mock treatment 0.184 -0.00341 -0.1 0.188 -0.00169 -0.1 -0.143 -0.9994 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G01 compound treatment 0.195 0.00759 0.23 0.192 0.00231 0.13 0.2596 0.9649 1457725 ChemDiv2_000133 CC1(C)CC(=CC(C)(C)N1)c2ccc(O)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G02 compound treatment 0.171 -0.0164 -0.5 0.179 -0.0107 -0.62 -0.7933 -0.995 1290876 ChemDiv2_000134 CCN(CC)CCNc1c(N)c(=O)oc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G03 compound treatment 0.184 -0.00341 -0.1 0.182 -0.00769 -0.44 -0.388 -0.8506 1319814 ChemDiv2_000135 NS(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G04 compound treatment 0.182 -0.00541 -0.17 0.183 -0.00669 -0.39 -0.3907 -0.9291 1037947 ChemDiv2_000136 OC(C(=O)O)c1ccc(Br)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G05 compound treatment 0.176 -0.0114 -0.35 0.174 -0.0157 -0.91 -0.8888 -0.9147 1665488 ChemDiv2_000137 CN1CCN(CCN2CCn3c2nc4ccccc34)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G06 compound treatment 0.178 -0.00941 -0.29 0.171 -0.0187 -1.08 -0.9678 -0.8661 1684346 ChemDiv2_000138 CNCCc1n[nH]c(N)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G07 compound treatment 0.176 -0.0114 -0.35 0.184 -0.00569 -0.33 -0.4803 -0.9995 1983523 ChemDiv2_000139 Cc1ccccc1C2CCC(=O)NC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G08 compound treatment 0.202 0.0146 0.45 0.198 0.00831 0.48 0.6569 0.9994 1983524 ChemDiv2_000140 COC(=O)c1ccc2cc(ccc2c1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G09 compound treatment 0.218 0.0306 0.94 0.215 0.0253 1.46 1.6991 0.9773 1729986 ChemDiv2_000141 Cc1ccccc1NC(=O)COc2ccccc2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G10 compound treatment 0.183 -0.00441 -0.14 0.18 -0.00969 -0.56 -0.4915 -0.8537 1715440 ChemDiv2_000142 O=c1[nH]nc(Cc2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G11 compound treatment 0.183 -0.00441 -0.14 0.184 -0.00569 -0.33 -0.3281 -0.9233 1040327 ChemDiv2_000143 CC(=O)Nc1cc2ccccc2oc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G12 compound treatment 0.154 -0.0334 -1.03 0.159 -0.0307 -1.77 -1.9798 -0.9664 1511738 ChemDiv2_000144 Oc1ccccc1OC(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G13 compound treatment 0.188 5.94E-4 0.02 0.189 -6.88E-4 -0.04 -0.0152 -0.347 1357655 ChemDiv2_000145 NCC(CC(=O)O)C1CCCCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G14 compound treatment 0.182 -0.00541 -0.17 0.183 -0.00669 -0.39 -0.3907 -0.9291 1321767 ChemDiv2_000146 CNC(=O)CC(=O)Nc1ccc(cc1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G15 compound treatment 0.187 -4.06E-4 -0.01 0.181 -0.00869 -0.5 -0.3637 -0.7245 1983525 ChemDiv2_000147 Cc1nc2ccc(CCO)cc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G16 compound treatment 0.19 0.00259 0.08 0.194 0.00431 0.25 0.2325 0.8891 1555390 ChemDiv2_000148 Brc1cccc(OC(=O)c2cccnc2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G17 compound treatment 0.183 -0.00441 -0.14 0.181 -0.00869 -0.5 -0.4506 -0.867 1983526 ChemDiv2_000149 CC(=O)N1CCc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G18 compound treatment 0.181 -0.00641 -0.2 0.184 -0.00569 -0.33 -0.3716 -0.9701 1391067 ChemDiv2_000150 O=C(N1CCOCC1)c2ccc(cc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G19 compound treatment 0.234 0.0466 1.43 0.22 0.0303 1.75 2.2513 0.9951 1003767 ChemDiv2_000151 O=C1N(Cc2ccccc2)C(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G20 compound treatment 0.174 -0.0134 -0.41 0.176 -0.0137 -0.79 -0.8506 -0.9539 1983527 ChemDiv2_000152 C/C(=N\O)/C\1C2C(C/C1=N\O)C2(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G21 compound treatment 0.19 0.00259 0.08 0.191 0.00131 0.08 0.11 0.9997 1540583 ChemDiv2_000153 Cc1ccc(cc1)S(=O)(=O)N2C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G22 compound treatment 0.182 -0.00541 -0.17 0.18 -0.00969 -0.56 -0.5132 -0.8792 1682996 ChemDiv2_000154 CN1C2CCC1CC(C2)NCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G23 mock treatment 0.176 -0.0114 -0.35 0.186 -0.00369 -0.21 -0.3987 -0.9714 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 G24 mock treatment 0.176 -0.0114 -0.35 0.18 -0.00969 -0.56 -0.6437 -0.9747 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H01 compound treatment 0.19 0.00259 0.08 0.2 0.0103 0.6 0.4776 0.7947 1637142 ChemDiv2_000155 CCCOc1ccccc1NC(=O)c2ccc(N)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H02 compound treatment 0.189 0.00159 0.05 0.188 -0.00169 -0.1 -0.0343 -0.314 1126433 ChemDiv2_000156 CCOc1ccccc1NC(=O)c2cccc(Cl)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H03 compound treatment 0.167 -0.0204 -0.63 0.175 -0.0147 -0.85 -1.0436 -0.989 1247178 ChemDiv2_000157 CN(C)c1nc2ccc(O)cc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H04 compound treatment 0.184 -0.00341 -0.1 0.182 -0.00769 -0.44 -0.388 -0.8506 1983528 ChemDiv2_000158 CC(=O)/N=C/1\NC(=O)CS1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H05 compound treatment 0.184 -0.00341 -0.1 0.186 -0.00369 -0.21 -0.2247 -0.9466 1983529 ChemDiv2_000159 C1CN=C(C1)Nc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H06 compound treatment 0.176 -0.0114 -0.35 0.171 -0.0187 -1.08 -1.0113 -0.891 1983530 ChemDiv2_000160 CCSc1sc(CC)cc1CCl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H07 compound treatment 0.199 0.0116 0.36 0.205 0.0153 0.88 0.8775 0.9202 1628407 ChemDiv2_000161 OC(=O)c1cc2cccc(c2cc1O)S(=O)(=O)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H08 compound treatment 0.177 -0.0104 -0.32 0.181 -0.00869 -0.5 -0.5811 -0.9764 1649045 ChemDiv2_000162 CC1CC2(C)CC(C1C(=O)O)C(=O)O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H09 compound treatment 0.188 5.94E-4 0.02 0.184 -0.00569 -0.33 -0.2194 -0.6668 1983531 ChemDiv2_000163 CCN(CC)CCn1c(OC)cc(=O)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H10 compound treatment 0.179 -0.00841 -0.26 0.191 0.00131 0.08 -0.1292 -0.4796 1983532 ChemDiv2_000164 CC1CN(CC(C)O1)C(=O)c2cccc(Cl)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H11 compound treatment 0.176 -0.0114 -0.35 0.184 -0.00569 -0.33 -0.4803 -0.9995 1006824 ChemDiv2_000165 COc1ccccc1CC(CC(=O)O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H12 compound treatment 0.183 -0.00441 -0.14 0.18 -0.00969 -0.56 -0.4915 -0.8537 1317998 ChemDiv2_000166 CC(N1C(=O)c2ccccc2C1=O)C(=O)Oc3c(C)cccc3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H13 compound treatment 0.198 0.0106 0.33 0.192 0.00231 0.13 0.3248 0.9225 1199588 ChemDiv2_000167 CC(C)NCC(O)COc1c(F)cc(Br)cc1F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H14 compound treatment 0.183 -0.00441 -0.14 0.184 -0.00569 -0.33 -0.3281 -0.9233 1983533 ChemDiv2_000168 COC(=O)COc1ccc-2c(c1)C(=O)c3cc(OCC(=O)OC)ccc32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H15 compound treatment 0.203 0.0156 0.48 0.196 0.00631 0.36 0.5969 0.9909 1912568 ChemDiv2_000169 Brc1ccc(SCCc2ccncc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H16 compound treatment 0.171 -0.0164 -0.5 0.184 -0.00569 -0.33 -0.5891 -0.9784 1983534 ChemDiv2_000170 CS(=O)(=O)N1CCCCCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H17 compound treatment 0.186 -0.00141 -0.04 0.193 0.00331 0.19 0.1047 0.5338 1983535 ChemDiv2_000171 CCn1c(C)csc1=NC(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H18 compound treatment 0.185 -0.00241 -0.07 0.188 -0.00169 -0.1 -0.1212 -0.9908 1501913 ChemDiv2_000172 CCCc1ccc(OCC(=O)NC2CCCC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H19 compound treatment 0.189 0.00159 0.05 0.176 -0.0137 -0.79 -0.5244 -0.662 1009055 ChemDiv2_000173 O=C1C(CCC#N)(CCC#N)CCCC1(CCC#N)CCC#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H20 compound treatment 0.201 0.0136 0.42 0.2 0.0103 0.6 0.7168 0.985 1267090 ChemDiv2_000174 S=c1[nH]nc(o1)c2ccncc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H21 compound treatment 0.181 -0.00641 -0.2 0.191 0.00131 0.08 -0.0857 -0.406 1383109 ChemDiv2_000175 CC(C)C(=O)Nc1ccc(C(=O)Oc2ccccc2)c(O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H22 compound treatment 0.189 0.00159 0.05 0.191 0.00131 0.08 0.0883 0.9777 1150730 ChemDiv2_000176 CC1C=C(C)CC2C1C(=O)N(Cc3ccco3)C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H23 mock treatment 0.175 -0.0124 -0.38 0.177 -0.0127 -0.73 -0.788 -0.9537 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 H24 mock treatment 0.199 0.0116 0.36 0.195 0.00531 0.31 0.4691 0.9972 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I01 compound treatment 0.093 -0.0944 -2.9 0.083 -0.107 -6.16 -6.4104 -0.941 1381635 ChemDiv2_000177 Oc1cccc2ccc(Nc3ccccn3)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I02 compound treatment 0.182 -0.00541 -0.17 0.178 -0.0117 -0.68 -0.5949 -0.8557 1983536 ChemDiv2_000178 CCOC(=O)C(N)CSC1CCCCO1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I03 compound treatment 0.187 -4.06E-4 -0.01 0.185 -0.00469 -0.27 -0.2003 -0.739 1063046 ChemDiv2_000179 OC(=O)C12C3C4C2C5C1C3C45C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I04 compound treatment 0.226 0.0386 1.19 0.205 0.0153 0.88 1.4647 0.9895 1051410 ChemDiv2_000180 Cc1ccc(O)c(c1)n2nc3ccccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I05 compound treatment 0.18 -0.00741 -0.23 0.177 -0.0127 -0.73 -0.6792 -0.8851 1410705 ChemDiv2_000181 OC(=O)CC1OC(=O)c2cc3C(CC(=O)O)OC(=O)c3cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I06 compound treatment 0.204 0.0166 0.51 0.199 0.00931 0.54 0.7412 0.9997 1016614 ChemDiv2_000182 CN(C)c1ccc(cc1)c2ccncc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I07 compound treatment 0.139 -0.0484 -1.49 0.138 -0.0517 -2.99 -3.1637 -0.9483 1009929 ChemDiv2_000183 Oc1ccc(cc1Br)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I08 compound treatment 0.202 0.0146 0.45 0.2 0.0103 0.6 0.7386 0.9903 1046129 ChemDiv2_000184 OC(=O)c1cccc(c1)c2cccc(c2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I09 compound treatment 0.195 0.00759 0.23 0.199 0.00931 0.54 0.5455 0.9302 1004794 ChemDiv2_000185 OC(=O)c1ccccc1NC(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I10 compound treatment 0.192 0.00459 0.14 0.197 0.00731 0.42 0.3986 0.8949 1190082 ChemDiv2_000186 Cc1ccc(cc1)S(=O)(=O)N(CCC#N)CCN2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I11 compound treatment 0.195 0.00759 0.23 0.184 -0.00569 -0.33 -0.0672 -0.1666 1013152 ChemDiv2_000187 O=C(C1C(=O)c2ccccc2C1=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I12 compound treatment 0.183 -0.00441 -0.14 0.188 -0.00169 -0.1 -0.1647 -0.9869 1363366 ChemDiv2_000188 CCN(CC)c1c(CN2CCCC2)c(=O)oc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I13 compound treatment 0.174 -0.0134 -0.41 0.178 -0.0117 -0.68 -0.7689 -0.972 1488771 ChemDiv2_000189 Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I14 compound treatment 0.176 -0.0114 -0.35 0.182 -0.00769 -0.44 -0.562 -0.9932 1501265 ChemDiv2_000190 O=C(Oc1ccccc1)Oc2ccc3sc(=O)oc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I15 compound treatment 0.201 0.0136 0.42 0.195 0.00531 0.31 0.5126 0.9884 1080577 ChemDiv2_000191 CCOC(=O)c1cc(O)c(cc1O)C(=O)OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I16 compound treatment 0.173 -0.0144 -0.44 0.177 -0.0127 -0.73 -0.8315 -0.971 1326101 ChemDiv2_000192 COC(=O)c1ccc(cc1)C(=O)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I17 compound treatment 0.182 -0.00541 -0.17 0.184 -0.00569 -0.33 -0.3499 -0.9502 1983537 ChemDiv2_000193 O/N=C/c1c[nH]c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I18 compound treatment 0.208 0.0206 0.63 0.188 -0.00169 -0.1 0.3789 0.5913 1913415 ChemDiv2_000194 C(CSc1nnnn1c2ccccc2)Sc3nnnn3c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I19 compound treatment 0.177 -0.0104 -0.32 0.18 -0.00969 -0.56 -0.622 -0.9649 1983538 ChemDiv2_000195 CS(=O)(=O)c1ccc(Cl)c(c1)S(=O)(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I20 compound treatment 0.188 5.94E-4 0.02 0.195 0.00531 0.31 0.2299 0.7479 1273303 ChemDiv2_000196 COc1ccc(cc1OC)C(=O)Oc2ccc3c(C)cc(=O)oc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I21 compound treatment 0.225 0.0376 1.16 0.233 0.0433 2.5 2.5865 0.9385 1021069 ChemDiv2_000197 OC(=O)c1ccccc1Nc2ccccc2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I22 compound treatment 0.165 -0.0224 -0.69 0.173 -0.0167 -0.96 -1.1688 -0.9865 1002853 ChemDiv2_000198 Oc1ccc(cc1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I23 mock treatment 0.185 -0.00241 -0.07 0.188 -0.00169 -0.1 -0.1212 -0.9908 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 I24 mock treatment 0.2 0.0126 0.39 0.2 0.0103 0.6 0.6951 0.9783 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J01 compound treatment 0.198 0.0106 0.33 0.181 -0.00869 -0.5 -0.1244 -0.208 1983539 ChemDiv2_000199 CCC1(CC)CC(=O)C=NC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J02 compound treatment 0.182 -0.00541 -0.17 0.178 -0.0117 -0.68 -0.5949 -0.8557 1620586 ChemDiv2_000200 COc1ccc(OC)c(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J03 compound treatment 0.188 5.94E-4 0.02 0.186 -0.00369 -0.21 -0.1377 -0.6441 1262230 ChemDiv2_000201 O=C(Nc1ccc2C(=O)NC(=O)c2c1)C3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J04 compound treatment 0.191 0.00359 0.11 0.193 0.00331 0.19 0.2134 0.966 1983540 ChemDiv2_000202 O=S(=O)(c1ccsc1)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J05 compound treatment 0.19 0.00259 0.08 0.186 -0.00369 -0.21 -0.0942 -0.4142 1464075 ChemDiv2_000203 CCN(CC)C(=O)c1csc(c1c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J06 compound treatment 0.174 -0.0134 -0.41 0.177 -0.0127 -0.73 -0.8097 -0.963 1308867 ChemDiv2_000204 COC(=O)Oc1cncc(c1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J07 compound treatment 0.182 -0.00541 -0.17 0.178 -0.0117 -0.68 -0.5949 -0.8557 1417108 ChemDiv2_000205 Nc1nnnn1Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J08 compound treatment 0.186 -0.00141 -0.04 0.186 -0.00369 -0.21 -0.1812 -0.8337 1189179 ChemDiv2_000206 Fc1ccc(cc1)C(=O)CCCN2CCN3CCCC3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J09 compound treatment 0.186 -0.00141 -0.04 0.185 -0.00469 -0.27 -0.222 -0.8098 1110167 ChemDiv2_000207 CC(C)C(=O)Nc1ccc(C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J10 compound treatment 0.184 -0.00341 -0.1 0.186 -0.00369 -0.21 -0.2247 -0.9466 1934677 ChemDiv2_000208 OCn1nc(oc1=S)c2ccccc2Br 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J11 compound treatment 0.185 -0.00241 -0.07 0.179 -0.0107 -0.62 -0.4888 -0.7862 1146108 ChemDiv2_000209 CC(C(Cc1cc(C)cc(C)c1)C(=O)O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J12 compound treatment 0.175 -0.0124 -0.38 0.174 -0.0157 -0.91 -0.9105 -0.9261 1983541 ChemDiv2_000210 COC(=O)COc1ccc(Br)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J13 compound treatment 0.195 0.00759 0.23 0.2 0.0103 0.6 0.5863 0.9164 1983542 ChemDiv2_000211 CCOC(=O)c1sc2ncnc(N)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J14 compound treatment 0.211 0.0236 0.73 0.205 0.0153 0.88 1.1385 0.9952 1724975 ChemDiv2_000212 OC(=O)C1C2CC=CC2c3cc(Br)cc4C5C=CCC5CN1c43 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J15 compound treatment 0.19 0.00259 0.08 0.193 0.00331 0.19 0.1917 0.9248 1915572 ChemDiv2_000213 Clc1ccc(Cl)c(SCCc2ccncc2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J16 compound treatment 0.175 -0.0124 -0.38 0.176 -0.0137 -0.79 -0.8288 -0.9442 1555922 ChemDiv2_000214 Cc1ccc(OCC(=O)NCC=C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J17 compound treatment 0.179 -0.00841 -0.26 0.18 -0.00969 -0.56 -0.5785 -0.9385 1660956 ChemDiv2_000215 OCCS(=O)(=O)c1ccc2oc(=O)[nH]c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J18 compound treatment 0.183 -0.00441 -0.14 0.183 -0.00669 -0.39 -0.369 -0.9013 1983543 ChemDiv2_000216 c1ccc(cc1)c2nnc(c3ccccc3)n2c4ccncc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J19 compound treatment 0.183 -0.00441 -0.14 0.188 -0.00169 -0.1 -0.1647 -0.9869 1288387 ChemDiv2_000217 Nc1nc2ccc(cc2s1)C(=O)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J20 compound treatment 0.188 5.94E-4 0.02 0.19 3.12E-4 0.02 0.0257 1.0 1983544 ChemDiv2_000218 Cc1ccccc1c2n[nH]c(=S)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J21 compound treatment 0.181 -0.00641 -0.2 0.184 -0.00569 -0.33 -0.3716 -0.9701 1518713 ChemDiv2_000219 OC(=O)C(Cc1ccccc1)N2C(=O)CSC2=S 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J22 compound treatment 0.188 5.94E-4 0.02 0.187 -0.00269 -0.16 -0.0969 -0.6197 1280084 ChemDiv2_000220 CC1C=C(C)CC2C1C(=O)N(CCCN(C)C)C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J23 mock treatment 0.18 -0.00741 -0.23 0.184 -0.00569 -0.33 -0.3934 -0.984 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 J24 mock treatment 0.193 0.00559 0.17 0.2 0.0103 0.6 0.5428 0.8755 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K01 compound treatment 0.205 0.0176 0.54 0.2 0.0103 0.6 0.8038 0.9989 1983545 ChemDiv2_000221 CC(=O)NC1=CC(=O)c2nonc2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K02 compound treatment 0.188 5.94E-4 0.02 0.184 -0.00569 -0.33 -0.2194 -0.6668 1094456 ChemDiv2_000222 CC(=C)n1c(=O)[nH]c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K03 compound treatment 0.183 -0.00441 -0.14 0.191 0.00131 0.08 -0.0422 -0.2719 1149252 ChemDiv2_000223 Cc1nn(Cc2ccccc2)c3ncccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K04 compound treatment 0.182 -0.00541 -0.17 0.188 -0.00169 -0.1 -0.1865 -0.9676 1194112 ChemDiv2_000224 O=C(CNC(=O)c1ccccc1)OC2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K05 compound treatment 0.174 -0.0134 -0.41 0.175 -0.0147 -0.85 -0.8914 -0.9451 1395291 ChemDiv2_000225 CCc1c(C)c2c(C)nn(c3ccccc3)c2nc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K06 compound treatment 0.184 -0.00341 -0.1 0.185 -0.00469 -0.27 -0.2655 -0.9146 1048495 ChemDiv2_000226 CCC(C#N)(C(=O)N)c1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K07 compound treatment 0.172 -0.0154 -0.47 0.172 -0.0177 -1.02 -1.0574 -0.939 1146358 ChemDiv2_000227 CC1(C)CC(CC(C)(C)N1)OC(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K08 compound treatment 0.188 5.94E-4 0.02 0.195 0.00531 0.31 0.2299 0.7479 1983546 ChemDiv2_000228 CCCN(CCC)CC#Cc1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K09 compound treatment 0.185 -0.00241 -0.07 0.19 3.12E-4 0.02 -0.0396 -0.5194 1983547 ChemDiv2_000229 OCCSc1ccc(Oc2ccc(SCCO)cc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K10 compound treatment 0.195 0.00759 0.23 0.195 0.00531 0.31 0.3821 0.9909 1465090 ChemDiv2_000230 O=C(N1CCNCC1)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K11 compound treatment 0.198 0.0106 0.33 0.201 0.0113 0.65 0.6924 0.9483 1354481 ChemDiv2_000231 CCOc1ccc(cc1)C2C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K12 compound treatment 0.185 -0.00241 -0.07 0.182 -0.00769 -0.44 -0.3663 -0.8137 1453967 ChemDiv2_000232 O=c1oc2ccccc2c(N3CCCCC3)c1CN4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K13 compound treatment 0.175 -0.0124 -0.38 0.171 -0.0187 -1.08 -1.033 -0.9023 1568464 ChemDiv2_000233 CN(C(=O)c1cccc(N)c1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K14 compound treatment 0.218 0.0306 0.94 0.194 0.00431 0.25 0.8414 0.8645 1574016 ChemDiv2_000234 Nc1cccc2C(=O)N(C(=O)c21)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K15 compound treatment 0.189 0.00159 0.05 0.186 -0.00369 -0.21 -0.1159 -0.5305 1021191 ChemDiv2_000235 O=c1[nH]c(c([nH]1)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K16 compound treatment 0.181 -0.00641 -0.2 0.171 -0.0187 -1.08 -0.9026 -0.8226 1102949 ChemDiv2_000236 CC(O)CCc1nc2ccccc2[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K17 compound treatment 0.164 -0.0234 -0.72 0.168 -0.0217 -1.25 -1.3948 -0.9654 1039548 ChemDiv2_000237 CCC(=O)c1c[nH]c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K18 compound treatment 0.171 -0.0164 -0.5 0.165 -0.0247 -1.43 -1.3651 -0.9025 1012014 ChemDiv2_000238 CCN(CC)Cc1cc(NC(=O)C)ccc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K19 compound treatment 0.175 -0.0124 -0.38 0.183 -0.00669 -0.39 -0.5429 -1.0 1522165 ChemDiv2_000239 Cc1ccc2[nH]c(=O)nc(c3ccccc3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K20 compound treatment 0.176 -0.0114 -0.35 0.178 -0.0117 -0.68 -0.7254 -0.9535 1107437 ChemDiv2_000240 O=C1C2CCCC1C(NC2c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K21 compound treatment 0.185 -0.00241 -0.07 0.184 -0.00569 -0.33 -0.2846 -0.8452 1498046 ChemDiv2_000241 CCN(CC)c1ccc2cc(c3nc4ccccc4c(=O)[nH]3)c(=N)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K22 compound treatment 0.178 -0.00941 -0.29 0.179 -0.0107 -0.62 -0.6411 -0.9403 1983548 ChemDiv2_000242 OCn1cnc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K23 mock treatment 0.183 -0.00441 -0.14 0.186 -0.00369 -0.21 -0.2464 -0.9762 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 K24 mock treatment 0.192 0.00459 0.14 0.182 -0.00769 -0.44 -0.2141 -0.4594 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L01 compound treatment 0.181 -0.00641 -0.2 0.184 -0.00569 -0.33 -0.3716 -0.9701 1368927 ChemDiv2_000243 Nc1c(Nc2ccccc2C(=O)O)c3ccccc3oc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L02 compound treatment 0.192 0.00459 0.14 0.187 -0.00269 -0.16 -0.0099 -0.047 1487357 ChemDiv2_000244 Brc1ccc(OCC(=O)NCCc2ccccc2)c(Br)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L03 compound treatment 0.175 -0.0124 -0.38 0.177 -0.0127 -0.73 -0.788 -0.9537 1983549 ChemDiv2_000245 O=c1n(CCC#N)c2ccccc2n1CCC#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L04 compound treatment 0.189 0.00159 0.05 0.189 -6.88E-4 -0.04 0.0066 0.1043 1918544 ChemDiv2_000246 CC(C)(C)Sc1ccc(s1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L05 compound treatment 0.181 -0.00641 -0.2 0.183 -0.00669 -0.39 -0.4124 -0.9512 1983550 ChemDiv2_000247 Clc1nc(SCc2ccccc2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L06 compound treatment 0.175 -0.0124 -0.38 0.186 -0.00369 -0.21 -0.4204 -0.9621 1983551 ChemDiv2_000248 ClCCCC(=O)NC(c1ccccc1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L07 compound treatment 0.193 0.00559 0.17 0.189 -6.88E-4 -0.04 0.0936 0.53 1983552 ChemDiv2_000249 CC1CN=C(NCc2ccccc2)S1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L08 compound treatment 0.19 0.00259 0.08 0.19 3.12E-4 0.02 0.0692 0.8457 1648563 ChemDiv2_000250 O=C(NC1CCN(Cc2ccccc2)CC1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L09 compound treatment 0.2 0.0126 0.39 0.199 0.00931 0.54 0.6542 0.987 1983553 ChemDiv2_000251 Cc1cc(Cl)ccc1OCCn2cncn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L10 compound treatment 0.178 -0.00941 -0.29 0.18 -0.00969 -0.56 -0.6002 -0.9529 1171857 ChemDiv2_000252 OCC1(CO)COC(=N1)C2CCCNC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L11 compound treatment 0.187 -4.06E-4 -0.01 0.193 0.00331 0.19 0.1265 0.6595 1709446 ChemDiv2_000253 CC(C(C(C)c1ccccc1)C(=O)O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L12 compound treatment 0.19 0.00259 0.08 0.19 3.12E-4 0.02 0.0692 0.8457 1648390 ChemDiv2_000254 CC(NC(=O)COc1ccccc1C)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L13 compound treatment 0.185 -0.00241 -0.07 0.183 -0.00669 -0.39 -0.3255 -0.8275 1930180 ChemDiv2_000255 Cc1cc(SCc2ccccc2)n3ncnc3n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L14 compound treatment 0.19 0.00259 0.08 0.182 -0.00769 -0.44 -0.2576 -0.5709 555 ChemDiv2_000256 Cc1cc2ncc(nc2cc1C)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L15 compound treatment 0.219 0.0316 0.97 0.209 0.0193 1.12 1.4758 0.9976 1446066 ChemDiv2_000257 Oc1ccc(Cc2ccc(O)c3ncccc23)c4cccnc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L16 compound treatment 0.169 -0.0184 -0.57 0.175 -0.0147 -0.85 -1.0001 -0.9807 1425182 ChemDiv2_000258 CCCc1ccc(OCC(=O)NCC=C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L17 compound treatment 0.185 -0.00241 -0.07 0.187 -0.00269 -0.16 -0.1621 -0.9426 1472770 ChemDiv2_000259 CCN1c2cccc3cccc(c23)S1(=O)=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L18 compound treatment 0.202 0.0146 0.45 0.21 0.0203 1.17 1.147 0.9131 1720366 ChemDiv2_000260 CCOC(=O)c1c(sc(=S)n1c2ccccc2)N(C(=O)C)C(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L19 compound treatment 0.236 0.0486 1.49 0.244 0.0543 3.14 3.275 0.9425 1983554 ChemDiv2_000261 C=Cn1cccc1c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L20 compound treatment 0.188 5.94E-4 0.02 0.188 -0.00169 -0.1 -0.056 -0.5648 1983555 ChemDiv2_000262 CCCC(=O)N1CCS(=O)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L21 compound treatment 0.11 -0.0774 -2.38 0.117 -0.0727 -4.2 -4.652 -0.9639 1570672 ChemDiv2_000263 CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cccs2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L22 compound treatment 0.179 -0.00841 -0.26 0.187 -0.00269 -0.16 -0.2926 -0.9702 1663911 ChemDiv2_000264 COC(=O)CCC1CCCCC21OCCO2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L23 mock treatment 0.19 0.00259 0.08 0.189 -6.88E-4 -0.04 0.0283 0.3179 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 L24 mock treatment 0.193 0.00559 0.17 0.196 0.00631 0.36 0.3795 0.9412 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M01 compound treatment 0.172 -0.0154 -0.47 0.177 -0.0127 -0.73 -0.8532 -0.9777 1257868 ChemDiv2_000265 COC(=O)c1nc(O)c2ccccc2c1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M02 compound treatment 0.179 -0.00841 -0.26 0.186 -0.00369 -0.21 -0.3334 -0.9954 1004216 ChemDiv2_000266 CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M03 compound treatment 0.191 0.00359 0.11 0.189 -6.88E-4 -0.04 0.0501 0.4264 1522091 ChemDiv2_000267 S=c1oc(nn1CCc2ccncc2)c3ccncc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M04 compound treatment 0.195 0.00759 0.23 0.194 0.00431 0.25 0.3413 0.9995 1781277 ChemDiv2_000268 CCOC(=O)c1cnc(=O)[nH]c1N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M05 compound treatment 0.182 -0.00541 -0.17 0.187 -0.00269 -0.16 -0.2273 -0.9994 1215184 ChemDiv2_000269 CCOCc1cn(CC(=O)c2ccc(CC)cc2)c(C)nc1=N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M06 compound treatment 0.187 -4.06E-4 -0.01 0.184 -0.00569 -0.33 -0.2411 -0.7335 1325777 ChemDiv2_000270 COc1ccc-2c(c1)C(=NO)c3cc(OC)ccc32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M07 compound treatment 0.189 0.00159 0.05 0.193 0.00331 0.19 0.1699 0.8605 1178055 ChemDiv2_000271 CCC(C)COC(=O)c1ccc(cc1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M08 compound treatment 0.177 -0.0104 -0.32 0.189 -6.88E-4 -0.04 -0.2544 -0.7888 1983556 ChemDiv2_000272 Oc1cccc2ccc(nc12)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M09 compound treatment 0.193 0.00559 0.17 0.191 0.00131 0.08 0.1753 0.9322 1983557 ChemDiv2_000273 Clc1ccc(cc1)S(=O)(=O)CCC#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M10 compound treatment 0.197 0.00959 0.3 0.2 0.0103 0.6 0.6298 0.9475 1318405 ChemDiv2_000274 Nc1ccc2oc(nc2c1)c3ccc(cc3)c4nc5cc(N)ccc5o4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M11 compound treatment 0.262 0.0746 2.29 0.239 0.0493 2.85 3.6362 0.9942 1115603 ChemDiv2_000275 Oc1ccc(cc1)C2C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M12 compound treatment 0.192 0.00459 0.14 0.198 0.00831 0.48 0.4394 0.878 1306168 ChemDiv2_000276 OC(c1ccccc1)c2ccc(cc2)C(=O)OCC(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M13 compound treatment 0.179 -0.00841 -0.26 0.183 -0.00669 -0.39 -0.4559 -0.9809 1983558 ChemDiv2_000277 OCC(C1CCCCC1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M14 compound treatment 0.189 0.00159 0.05 0.195 0.00531 0.31 0.2516 0.8098 1983559 ChemDiv2_000278 Oc1ccccc1C(=O)Nc2nnc(NC(=O)c3ccccc3O)s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M15 compound treatment 0.185 -0.00241 -0.07 0.187 -0.00269 -0.16 -0.1621 -0.9426 1020567 ChemDiv2_000279 COc1ccccc1C(O)C(=O)c2ccccc2OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M16 compound treatment 0.175 -0.0124 -0.38 0.175 -0.0147 -0.85 -0.8697 -0.9349 1477453 ChemDiv2_000280 Nc1ccc(cc1)C(=O)OCc2nc3ccccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M17 compound treatment 0.192 0.00459 0.14 0.197 0.00731 0.42 0.3986 0.8949 1589440 ChemDiv2_000281 O=C1N(C(=O)c2ccccc12)c3ccc(OCc4ccccc4)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M18 compound treatment 0.181 -0.00641 -0.2 0.178 -0.0117 -0.68 -0.6167 -0.8769 1688249 ChemDiv2_000282 C(CN1CCCCC1)Oc2cccc3cccnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M19 compound treatment 0.189 0.00159 0.05 0.193 0.00331 0.19 0.1699 0.8605 1252739 ChemDiv2_000283 Cc1ccccc1N2C(=O)C(O)C(O)C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M20 compound treatment 0.182 -0.00541 -0.17 0.186 -0.00369 -0.21 -0.2682 -0.9925 1019436 ChemDiv2_000284 CCOC(=O)Nc1ccc(OC)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M21 compound treatment 0.182 -0.00541 -0.17 0.179 -0.0107 -0.62 -0.5541 -0.8667 1501827 ChemDiv2_000285 Nc1nc(c(s1)C(=O)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M22 compound treatment 0.184 -0.00341 -0.1 0.215 0.0253 1.46 0.9597 0.6548 1983560 ChemDiv2_000286 COCSc1ccc(cc1)C(=O)OCC(=O)c2ccc(Br)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M23 mock treatment 0.194 0.00659 0.2 0.193 0.00331 0.19 0.2787 0.9996 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 M24 mock treatment 0.187 -4.06E-4 -0.01 0.196 0.00631 0.36 0.249 0.6825 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N01 compound treatment 0.182 -0.00541 -0.17 0.176 -0.0137 -0.79 -0.6766 -0.8375 1412213 ChemDiv2_000287 Nc1c(Nc2ccc(cc2)C(=O)O)c3ccccc3oc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N02 compound treatment 0.19 0.00259 0.08 0.189 -6.88E-4 -0.04 0.0283 0.3179 1031087 ChemDiv2_000288 O=C(COc1ccccc1)NCc2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N03 compound treatment 0.197 0.00959 0.3 0.192 0.00231 0.13 0.3031 0.9358 1914157 ChemDiv2_000289 O=C(C(C(=O)c1ccccc1)C(=O)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N04 compound treatment 0.187 -4.06E-4 -0.01 0.194 0.00431 0.25 0.1673 0.6708 1692638 ChemDiv2_000290 CC(C)(C)S(=O)(=O)c1ccc(N)nc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N05 compound treatment 0.112 -0.0754 -2.32 0.109 -0.0807 -4.66 -4.9353 -0.9481 1983561 ChemDiv2_000291 CCCCc1ccc(nc1)c2ccc(C#N)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N06 compound treatment 0.181 -0.00641 -0.2 0.182 -0.00769 -0.44 -0.4533 -0.9331 1359818 ChemDiv2_000292 CC(C)CC(C1=C(O)CCCC1=O)C2=C(O)CCCC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N07 compound treatment 0.191 0.00359 0.11 0.197 0.00731 0.42 0.3768 0.8631 1983562 ChemDiv2_000293 CC(C)NC1=NCCS1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N08 compound treatment 0.168 -0.0194 -0.6 0.169 -0.0207 -1.19 -1.2669 -0.9486 1983563 ChemDiv2_000294 Cc1nc2n(C)c3ccccc3n2c1C(=O)OCCN4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N09 compound treatment 0.199 0.0116 0.36 0.186 -0.00369 -0.21 0.1015 0.2444 1370886 ChemDiv2_000295 OC(=O)CCC(=O)OC1N=C(c2ccccc2Cl)c3cc(Br)ccc3NC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N10 compound treatment 0.194 0.00659 0.2 0.188 -0.00169 -0.1 0.0745 0.331 1349128 ChemDiv2_000296 COc1ccc(NC(=O)C2CCCNC2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N11 compound treatment 0.195 0.00759 0.23 0.208 0.0183 1.06 0.9131 0.8429 1591066 ChemDiv2_000297 O=C(Nc1cccc2C(=O)NC(=O)c21)c3ccc(Oc4ccccc4)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N12 compound treatment 0.192 0.00459 0.14 0.185 -0.00469 -0.27 -0.0915 -0.2998 1414534 ChemDiv2_000298 Cc1ccccc1OCC(=O)NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N13 compound treatment 0.183 -0.00441 -0.14 0.177 -0.0127 -0.73 -0.614 -0.8239 1778483 ChemDiv2_000299 OCCN(CCO)c1c[nH]c(=O)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N14 compound treatment 0.189 0.00159 0.05 0.186 -0.00369 -0.21 -0.1159 -0.5305 1983564 ChemDiv2_000300 OCn1c(=O)oc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N15 compound treatment 0.182 -0.00541 -0.17 0.181 -0.00869 -0.5 -0.4724 -0.8936 1570243 ChemDiv2_000301 COc1ccc2cccc(OC)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N16 compound treatment 0.194 0.00659 0.2 0.18 -0.00969 -0.56 -0.2523 -0.4239 1504704 ChemDiv2_000302 CC(NC(=O)CCOc1ccccc1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N17 compound treatment 0.202 0.0146 0.45 0.187 -0.00269 -0.16 0.2076 0.4371 1027156 ChemDiv2_000303 OC(=O)CC1=C(CCC1=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N18 compound treatment 0.202 0.0146 0.45 0.202 0.0123 0.71 0.8202 0.9754 1658443 ChemDiv2_000304 Clc1cccc(c1)n2nc3ccc(NC(=O)c4ccco4)cc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N19 compound treatment 0.154 -0.0334 -1.03 0.148 -0.0417 -2.41 -2.4291 -0.9279 1004609 ChemDiv2_000305 CC(=O)NC(c1ccccc1)c2c(O)ccc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N20 compound treatment 0.188 5.94E-4 0.02 0.188 -0.00169 -0.1 -0.056 -0.5648 1413649 ChemDiv2_000306 CC(NC(=O)COc1cccc(Cl)c1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N21 compound treatment 0.12 -0.0674 -2.07 0.123 -0.0667 -3.85 -4.1895 -0.9578 1313535 ChemDiv2_000307 CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccccc2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N22 compound treatment 0.177 -0.0104 -0.32 0.179 -0.0107 -0.62 -0.6628 -0.9532 1312287 ChemDiv2_000308 CC1=CCC2(CO)COC(C1C2)c3ccc(O)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N23 mock treatment 0.185 -0.00241 -0.07 0.19 3.12E-4 0.02 -0.0396 -0.5194 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 N24 mock treatment 0.192 0.00459 0.14 0.193 0.00331 0.19 0.2352 0.9889 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O01 compound treatment 0.185 -0.00241 -0.07 0.18 -0.00969 -0.56 -0.448 -0.7937 1575040 ChemDiv2_000309 COc1ccc2C(CC(=O)O)OC(=O)c2c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O02 compound treatment 0.189 0.00159 0.05 0.188 -0.00169 -0.1 -0.0343 -0.314 1983565 ChemDiv2_000310 ClCCCC(=O)N1CCCC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O03 compound treatment 0.189 0.00159 0.05 0.182 -0.00769 -0.44 -0.2793 -0.6253 1983566 ChemDiv2_000311 Cc1cc2c(C)nc(nc2o1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O04 compound treatment 0.189 0.00159 0.05 0.195 0.00531 0.31 0.2516 0.8098 1080422 ChemDiv2_000312 COc1ccc(OC)c2c(C)cc(C)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O05 compound treatment 0.181 -0.00641 -0.2 0.185 -0.00469 -0.27 -0.3308 -0.9878 1605007 ChemDiv2_000313 CCOC(=O)C1C2CCCC2CNC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O06 compound treatment 0.179 -0.00841 -0.26 0.187 -0.00269 -0.16 -0.2926 -0.9702 1186263 ChemDiv2_000314 OC(=O)c1cc(O)ccc1c2ccc(O)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O07 compound treatment 0.178 -0.00941 -0.29 0.178 -0.0117 -0.68 -0.6819 -0.9285 1983567 ChemDiv2_000315 Fc1ccccc1C(=O)Oc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O08 compound treatment 0.191 0.00359 0.11 0.189 -6.88E-4 -0.04 0.0501 0.4264 1426174 ChemDiv2_000316 COc1ccc2cccc(O)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O09 compound treatment 0.183 -0.00441 -0.14 0.185 -0.00469 -0.27 -0.2873 -0.9488 1230883 ChemDiv2_000317 CC(=O)Nc1ccc(cc1)S(=O)(=O)CCC#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O10 compound treatment 0.208 0.0206 0.63 0.214 0.0243 1.4 1.4408 0.9353 1646903 ChemDiv2_000318 Nc1ccc2nc(CCc3nc4ccc(N)cc4s3)sc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O11 compound treatment 0.186 -0.00141 -0.04 0.205 0.0153 0.88 0.5948 0.6717 1983568 ChemDiv2_000319 CCN(CC)c1ccc2ccc(O)cc2[o+]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O12 compound treatment 0.206 0.0186 0.57 0.2 0.0103 0.6 0.8255 0.9998 1983569 ChemDiv2_000320 Nc1scc(c1C#N)c2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O13 compound treatment 0.166 -0.0214 -0.66 0.174 -0.0157 -0.91 -1.1062 -0.9877 1983570 ChemDiv2_000321 COc1c(F)c(F)c(OC)c(F)c1F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O14 compound treatment 0.187 -4.06E-4 -0.01 0.186 -0.00369 -0.21 -0.1594 -0.7473 1983571 ChemDiv2_000322 NS(=N)c1c(O)c2ccccc2oc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O15 compound treatment 0.19 0.00259 0.08 0.185 -0.00469 -0.27 -0.135 -0.4784 1983572 ChemDiv2_000323 CCCC(O)c1ccco1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O16 compound treatment 0.18 -0.00741 -0.23 0.179 -0.0107 -0.62 -0.5976 -0.9082 1983573 ChemDiv2_000324 OC(=O)c1ccc(cc1)c2nc3cc(Cl)ccc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O17 compound treatment 0.19 0.00259 0.08 0.203 0.0133 0.77 0.6001 0.7763 1251944 ChemDiv2_000325 CCCOc1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O18 compound treatment 0.268 0.0806 2.48 0.24 0.0503 2.91 3.8075 0.9969 1209406 ChemDiv2_000326 Nc1nc2ccc(cc2s1)S(=O)(=O)c3ccc4nc(N)sc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O19 compound treatment 0.184 -0.00341 -0.1 0.181 -0.00869 -0.5 -0.4289 -0.8367 1201051 ChemDiv2_000327 Nc1c(NC2CCCCC2)c3ccccc3oc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O20 compound treatment 0.18 -0.00741 -0.23 0.18 -0.00969 -0.56 -0.5567 -0.9215 1983574 ChemDiv2_000328 CC(N1CCCC1=O)/C(=N/O)/N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O21 compound treatment 0.191 0.00359 0.11 0.19 3.12E-4 0.02 0.0909 0.8118 1283693 ChemDiv2_000329 CCCC(N1C(=O)c2ccccc2C1=O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O22 compound treatment 0.172 -0.0154 -0.47 0.178 -0.0117 -0.68 -0.8124 -0.985 1983575 ChemDiv2_000330 Nc1oc(c(c1C#N)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O23 mock treatment 0.183 -0.00441 -0.14 0.183 -0.00669 -0.39 -0.369 -0.9013 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 O24 mock treatment 0.187 -4.06E-4 -0.01 0.191 0.00131 0.08 0.0448 0.5827 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P01 compound treatment 0.191 0.00359 0.11 0.193 0.00331 0.19 0.2134 0.966 1724614 ChemDiv2_000331 CCOC(=O)c1ccc(Nc2c(N)c(=O)oc3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P02 compound treatment 0.182 -0.00541 -0.17 0.185 -0.00469 -0.27 -0.309 -0.9726 1122556 ChemDiv2_000332 c1[nH]c2ccccc2c1c3ccncc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P03 compound treatment 0.183 -0.00441 -0.14 0.182 -0.00769 -0.44 -0.4098 -0.8827 1983576 ChemDiv2_000333 CN(c1ccccc1)S(=O)(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P04 compound treatment 0.188 5.94E-4 0.02 0.188 -0.00169 -0.1 -0.056 -0.5648 1478313 ChemDiv2_000334 CCN(CC)Cc1csc(c1)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P05 compound treatment 0.19 0.00259 0.08 0.189 -6.88E-4 -0.04 0.0283 0.3179 1983577 ChemDiv2_000335 Cn1cncc1C(O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P06 compound treatment 0.192 0.00459 0.14 0.187 -0.00269 -0.16 -0.0099 -0.047 1921000 ChemDiv2_000336 O/N=C/1\CC(OC21CCCCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P07 compound treatment 0.205 0.0176 0.54 0.204 0.0143 0.83 0.9672 0.9789 1460022 ChemDiv2_000337 OC(=O)c1csc(c1Cc2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P08 compound treatment 0.193 0.00559 0.17 0.189 -6.88E-4 -0.04 0.0936 0.53 1238616 ChemDiv2_000338 C(CN1CCOCC1)N2CCn3c2nc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P09 compound treatment 0.183 -0.00441 -0.14 0.19 3.12E-4 0.02 -0.0831 -0.6076 1983578 ChemDiv2_000339 N#Cc1cn(Cc2ccccc2)nn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P10 compound treatment 0.187 -4.06E-4 -0.01 0.195 0.00531 0.31 0.2081 0.6778 1205389 ChemDiv2_000340 CCOC(C(=O)c1ccccc1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P11 compound treatment 0.193 0.00559 0.17 0.195 0.00531 0.31 0.3386 0.9626 1983579 ChemDiv2_000341 CCOC(=O)c1nc(oc1N2CCOCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P12 compound treatment 0.17 -0.0174 -0.54 0.183 -0.00669 -0.39 -0.6517 -0.9872 1983580 ChemDiv2_000342 C1CSCC(C1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P13 compound treatment 0.187 -4.06E-4 -0.01 0.193 0.00331 0.19 0.1265 0.6595 1320695 ChemDiv2_000343 Nc1nc(NCc2ccccc2)c(I)c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P14 compound treatment 0.183 -0.00441 -0.14 0.189 -6.88E-4 -0.04 -0.1239 -0.8774 1160899 ChemDiv2_000344 O=C(CCc1ccccc1)NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P15 compound treatment 0.178 -0.00941 -0.29 0.187 -0.00269 -0.16 -0.3143 -0.9574 1576994 ChemDiv2_000345 COc1ccc2ncc(OC(=O)C)cc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P16 compound treatment 0.184 -0.00341 -0.1 0.186 -0.00369 -0.21 -0.2247 -0.9466 1348969 ChemDiv2_000346 O=C(CCOc1ccccc1)NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P17 compound treatment 0.195 0.00759 0.23 0.197 0.00731 0.42 0.4638 0.961 1337513 ChemDiv2_000347 CC(C(Cc1cc(C)cc(C)c1)C(=O)Nc2ccccc2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P18 compound treatment 0.185 -0.00241 -0.07 0.174 -0.0157 -0.91 -0.693 -0.7623 1207036 ChemDiv2_000348 COC(=O)CN(C(c1ccccc1)c2cc(Br)ccc2NC(=O)c3ccccc3Cl)C(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P19 compound treatment 0.186 -0.00141 -0.04 0.196 0.00631 0.36 0.2272 0.6189 1243850 ChemDiv2_000349 CC(C)c1ccc(C)cc1OCC(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P20 compound treatment 0.178 -0.00941 -0.29 0.188 -0.00169 -0.1 -0.2735 -0.8959 1521483 ChemDiv2_000350 CS(=O)(=O)Nc1ccc2OCCOc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P21 compound treatment 0.183 -0.00441 -0.14 0.192 0.00231 0.13 -0.0014 -0.0072 1351398 ChemDiv2_000351 Cc1cc(OCC(=O)NCc2ccco2)cc(C)c1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P22 compound treatment 0.187 -4.06E-4 -0.01 0.189 -6.88E-4 -0.04 -0.0369 -0.8867 1496592 ChemDiv2_000352 CC(C(Cc1ccc(C)cc1)C(=O)Nc2ccc(F)cc2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P23 mock treatment 0.181 -0.00641 -0.2 0.189 -6.88E-4 -0.04 -0.1674 -0.8329 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1369 P24 mock treatment 0.202 0.0146 0.45 0.205 0.0153 0.88 0.9428 0.9505 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A01 compound treatment 0.236 0.051 1.57 0.239 0.0512 2.96 3.2006 0.9561 1547727 ChemDiv2_000353 Cc1c(N2C(=O)c3ccccc3C2=O)c(=O)n(c4ccccc4)n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A02 compound treatment 0.175 -0.00997 -0.31 0.183 -0.00481 -0.28 -0.4131 -0.9988 1294934 ChemDiv2_000354 Nc1nc(cs1)c2nc3ccccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A03 compound treatment 0.189 0.00403 0.12 0.2 0.0122 0.7 0.5857 0.819 1158436 ChemDiv2_000355 COC(=O)Cn1c(=N)n(CCN2CCOCC2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A04 compound treatment 0.209 0.024 0.74 0.206 0.0182 1.05 1.2657 0.9852 1983581 ChemDiv2_000356 COc1ccc(CC(=O)N2CCCC(C)C2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A05 compound treatment 0.215 0.03 0.92 0.212 0.0242 1.4 1.6412 0.9798 1204779 ChemDiv2_000357 CCN(CC)c1nc2CC(C)(C)CC(=O)c2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A06 compound treatment 0.2 0.015 0.46 0.208 0.0202 1.17 1.1516 0.9179 1685987 ChemDiv2_000358 Cc1cc(F)ccc1NCc2ccc3OCCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A07 compound treatment 0.215 0.03 0.92 0.21 0.0222 1.28 1.5595 0.9871 1983582 ChemDiv2_000359 OC(=O)CCC(=O)Nc1ccc-2c(Cc3cc(NC(=O)CCC(=O)O)ccc32)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A08 compound treatment 0.205 0.02 0.62 0.191 0.00319 0.18 0.566 0.8802 1197925 ChemDiv2_000360 CC1(C)Nc2ccccc2N(CC=C)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A09 compound treatment 0.197 0.012 0.37 0.184 -0.00381 -0.22 0.1062 0.2467 1915181 ChemDiv2_000361 COc1ccc(cc1)c2cc(O)[nH]n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A10 compound treatment 0.177 -0.00797 -0.25 0.186 -0.00181 -0.1 -0.2471 -0.9276 1430286 ChemDiv2_000362 Nc1ccc2C(=O)N(CCCC(=O)O)C(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A11 compound treatment 0.189 0.00403 0.12 0.186 -0.00181 -0.1 0.0139 0.0857 1522135 ChemDiv2_000363 O=C1OC2(CCCCC2)C(=C1)NC3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A12 compound treatment 0.201 0.016 0.49 0.2 0.0122 0.7 0.8466 0.9848 1565570 ChemDiv2_000364 CC(C)CCNc1cc(=O)n(C)c(=O)n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A13 compound treatment 0.192 0.00703 0.22 0.192 0.00419 0.24 0.3242 0.9984 1578633 ChemDiv2_000365 OC(NC(=O)c1cccs1)C(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A14 compound treatment 0.192 0.00703 0.22 0.18 -0.00781 -0.45 -0.1659 -0.3318 1683936 ChemDiv2_000366 COc1ccc(cc1)C(=O)N(O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A15 compound treatment 0.193 0.00803 0.25 0.183 -0.00481 -0.28 -0.0217 -0.0583 1737359 ChemDiv2_000367 CCOC(=O)c1c[nH]c2ccc(C)cc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A16 compound treatment 0.213 0.028 0.86 0.203 0.0152 0.88 1.2301 1.0 1127322 ChemDiv2_000368 OC(=O)C(Cc1ccccc1)NC(=O)c2ccccc2NC(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A17 compound treatment 0.189 0.00403 0.12 0.203 0.0152 0.88 0.7082 0.7991 1467419 ChemDiv2_000369 COCC(=O)c1[nH]c2ccccc2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A18 compound treatment 0.209 0.024 0.74 0.199 0.0112 0.65 0.9798 0.9978 1691766 ChemDiv2_000370 NC(=O)c1ccccc1NS(=O)(=O)Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A19 compound treatment 0.196 0.011 0.34 0.21 0.0222 1.28 1.1463 0.8645 1657073 ChemDiv2_000371 Cc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc23)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A20 compound treatment 0.19 0.00503 0.15 0.206 0.0182 1.05 0.8525 0.8026 1983583 ChemDiv2_000372 OCCN1CCN(CC#CCC(c2ccccc2)c3ccccc3)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A21 compound treatment 0.208 0.023 0.71 0.187 -8.06E-4 -0.05 0.4679 0.6592 1161664 ChemDiv2_000373 Clc1cccc(OCC(=O)Oc2ccc3c4CCCc4c(=O)oc3c2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A22 compound treatment 0.179 -0.00597 -0.18 0.18 -0.00781 -0.45 -0.4486 -0.9215 1283394 ChemDiv2_000374 Nc1nc2ccccc2n1Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A23 mock treatment 0.188 0.00303 0.09 0.193 0.00519 0.3 0.278 0.8851 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 A24 mock treatment 0.196 0.011 0.34 0.242 0.0542 3.13 2.4533 0.7792 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B01 compound treatment 0.203 0.018 0.55 0.222 0.0342 1.98 1.7887 0.8719 1361846 ChemDiv2_000375 Cn1c(=O)n(CCOc2ccc(Cl)cc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B02 compound treatment 0.273 0.088 2.71 0.24 0.0522 3.01 4.0461 0.9986 1307805 ChemDiv2_000376 Cc1ccccc1Nc2cccc3nonc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B03 compound treatment 0.195 0.01 0.31 0.193 0.00519 0.3 0.4303 0.9999 1951703 ChemDiv2_000377 OC(=O)c1ccc(cc1)c2n[nH]c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B04 compound treatment 0.19 0.00503 0.15 0.199 0.0112 0.65 0.5666 0.8523 1282349 ChemDiv2_000378 CC(O)(CC1C(C)(O)CCC2C(C)(C)CCCC12C)C=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B05 compound treatment 0.184 -9.69E-4 -0.03 0.188 1.94E-4 0.01 -0.0132 -0.4136 1361307 ChemDiv2_000379 OCc1cc(=O)c(O)c(CN2CCCC2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B06 compound treatment 0.181 -0.00397 -0.12 0.189 0.00119 0.07 -0.0376 -0.2679 1221558 ChemDiv2_000380 COc1ccccc1N2CCN(Cc3cc(Cl)c(O)c4ncccc34)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B07 compound treatment 0.149 -0.036 -1.11 0.147 -0.0408 -2.36 -2.4488 -0.9405 1343104 ChemDiv2_000381 O=c1[nH][nH]c(=O)c2cc(ccc12)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B08 compound treatment 0.192 0.00703 0.22 0.193 0.00519 0.3 0.365 0.9871 1947214 ChemDiv2_000382 CSC1=NC2(CC31C=CC(=O)C=C3)CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B09 compound treatment 0.187 0.00203 0.06 0.194 0.00619 0.36 0.2971 0.8182 1983584 ChemDiv2_000383 Cc1ccc(cc1)C2C3=C(NC4=C2C(=O)CCC4)c5ccccc5C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B10 compound treatment 0.204 0.019 0.59 0.196 0.00819 0.47 0.7485 0.9944 1205165 ChemDiv2_000384 O=C(Cn1c(=O)n(CC(=O)NC2CCCCC2)c3ccccc13)NC4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B11 compound treatment 0.161 -0.024 -0.74 0.162 -0.0258 -1.49 -1.5752 -0.9473 1940744 ChemDiv2_000385 ON(C(=O)c1ccco1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B12 compound treatment 0.184 -9.69E-4 -0.03 0.189 0.00119 0.07 0.0277 0.3686 1311182 ChemDiv2_000386 Nc1nonc1c2nnnn2CC(=O)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B13 compound treatment 0.186 0.00103 0.03 0.185 -0.00281 -0.16 -0.0922 -0.5582 1983585 ChemDiv2_000387 Cc1cc(=O)n(C)c(=O)n1CCCCN2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B14 compound treatment 0.187 0.00203 0.06 0.193 0.00519 0.3 0.2563 0.8364 1515818 ChemDiv2_000388 COc1ccc(CNCC2(O)CCOC(C)(C)C2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B15 compound treatment 0.183 -0.00197 -0.06 0.187 -8.06E-4 -0.05 -0.0758 -0.9916 1657991 ChemDiv2_000389 O=C(CSc1nc2CCCCCc2cc1C#N)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B16 compound treatment 0.201 0.016 0.49 0.196 0.00819 0.47 0.6833 0.9998 1983586 ChemDiv2_000390 CC1CC(=CC(C)C1COC(=O)CN2CCCC2)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B17 compound treatment 0.183 -0.00197 -0.06 0.187 -8.06E-4 -0.05 -0.0758 -0.9916 1732968 ChemDiv2_000391 OC1(CCN(Cc2ccccc2)CC1C(=O)c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B18 compound treatment 0.186 0.00103 0.03 0.191 0.00319 0.18 0.1529 0.8167 1012425 ChemDiv2_000392 C(Nc1ccccc1)c2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B19 compound treatment 0.208 0.023 0.71 0.206 0.0182 1.05 1.2439 0.9816 1165707 ChemDiv2_000393 Clc1cccc(c1)C(=O)NCC2(CCOCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B20 compound treatment 0.203 0.018 0.55 0.195 0.00719 0.42 0.6859 0.9899 1440985 ChemDiv2_000394 Nc1ncc2C(=O)CC(Cc2n1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B21 compound treatment 0.197 0.012 0.37 0.201 0.0132 0.76 0.8005 0.9449 1172532 ChemDiv2_000395 CCOC(=O)C(C#N)C(C1CCOC(C)(C)C1)c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B22 compound treatment 0.212 0.027 0.83 0.206 0.0182 1.05 1.3309 0.9933 1663357 ChemDiv2_000396 CCCc1nc2oc3c(c4ccccc4)c(C(=O)O)c(C)nc3c2c5CC(C)(C)OCc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B23 mock treatment 0.187 0.00203 0.06 0.193 0.00519 0.3 0.2563 0.8364 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 B24 mock treatment 0.208 0.023 0.71 0.198 0.0102 0.59 0.9172 0.9958 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C01 compound treatment 0.192 0.00703 0.22 0.177 -0.0108 -0.62 -0.2885 -0.4367 1036029 ChemDiv2_000397 OC(=O)CCC(=O)Nc1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C02 compound treatment 0.179 -0.00597 -0.18 0.188 1.94E-4 0.01 -0.1219 -0.6628 1398179 ChemDiv2_000398 OC(=O)C(CC(=O)Nc1ccccc1)Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C03 compound treatment 0.177 -0.00797 -0.25 0.173 -0.0148 -0.86 -0.778 -0.8745 1048950 ChemDiv2_000399 OC(c1nc2ccccc2s1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C04 compound treatment 0.178 -0.00697 -0.21 0.182 -0.00581 -0.34 -0.3887 -0.9766 1274843 ChemDiv2_000400 CCOC(=O)c1c(N)sc2c1CC(C)(C)NC2(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C05 compound treatment 0.176 -0.00897 -0.28 0.179 -0.00881 -0.51 -0.5547 -0.9587 1495550 ChemDiv2_000401 CCN(CC)c1nc2CC(C)(C)CNC(=O)c2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C06 compound treatment 0.182 -0.00297 -0.09 0.178 -0.00981 -0.57 -0.4651 -0.8106 1737432 ChemDiv2_000402 COC(=O)C(C(=O)OC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C07 compound treatment 0.193 0.00803 0.25 0.196 0.00819 0.47 0.5093 0.954 1665617 ChemDiv2_000403 COc1cc(NC(=O)c2ccc3C(=O)N(C(=O)c3c2)c4cccc(C)c4C)c(cc1OC)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C08 compound treatment 0.176 -0.00897 -0.28 0.179 -0.00881 -0.51 -0.5547 -0.9587 1983587 ChemDiv2_000404 CC(=O)N1c2ccccc2NC(=O)C1(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C09 compound treatment 0.173 -0.012 -0.37 0.175 -0.0128 -0.74 -0.7833 -0.9481 1644147 ChemDiv2_000405 CCN(CC)c1ccc2NCCCc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C10 compound treatment 0.181 -0.00397 -0.12 0.184 -0.00381 -0.22 -0.2418 -0.9614 1184897 ChemDiv2_000406 COc1ccc(OC(C)C(=O)Nc2ccc3OCOc3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C11 compound treatment 0.163 -0.022 -0.68 0.166 -0.0218 -1.26 -1.3684 -0.9574 1983588 ChemDiv2_000407 CNc1nnc(Cl)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C12 compound treatment 0.189 0.00403 0.12 0.189 0.00119 0.07 0.1364 0.9616 1480470 ChemDiv2_000408 O=C(Nc1ccccc1)c2cc(cs2)S(=O)(=O)Nc3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C13 compound treatment 0.185 3.13E-5 0.0 0.184 -0.00381 -0.22 -0.1548 -0.704 1497038 ChemDiv2_000409 C=CCOc1ccc(cc1)C(=O)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C14 compound treatment 0.176 -0.00897 -0.28 0.177 -0.0108 -0.62 -0.6364 -0.9326 1159196 ChemDiv2_000410 OC(=O)C1CCC(=O)CC1Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C15 compound treatment 0.132 -0.053 -1.63 0.135 -0.0528 -3.05 -3.3086 -0.9568 1325353 ChemDiv2_000411 CCOC(=O)c1c[nH]c2c(ccc3ccccc32)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C16 compound treatment 0.178 -0.00697 -0.21 0.179 -0.00881 -0.51 -0.5112 -0.9262 1040440 ChemDiv2_000412 Clc1c(cnn(c2ccccc2)c1=O)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C17 compound treatment 0.197 0.012 0.37 0.194 0.00619 0.36 0.5146 0.9999 1345446 ChemDiv2_000413 Cc1[nH]c2ccc(C)cc2c1CCC(=O)NC3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C18 compound treatment 0.176 -0.00897 -0.28 0.175 -0.0128 -0.74 -0.7181 -0.9096 1383530 ChemDiv2_000414 Cc1ccc(NS(=O)(=O)Cc2ccccc2)nc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C19 compound treatment 0.431 0.246 7.57 0.412 0.224 12.95 14.5069 0.9673 1787964 ChemDiv2_000415 CCN(CC)c1ccc(cc1)c2cc(C#N)on2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C20 compound treatment 0.178 -0.00697 -0.21 0.185 -0.00281 -0.16 -0.2662 -0.9905 1983589 ChemDiv2_000416 CC(C)C(O)(CC#CCN1CCCC1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C21 compound treatment 0.182 -0.00297 -0.09 0.193 0.00519 0.3 0.1476 0.4706 1642324 ChemDiv2_000417 COC(=O)c1cc(Cl)c(NC(=O)c2ccco2)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C22 compound treatment 0.18 -0.00497 -0.15 0.181 -0.00681 -0.39 -0.386 -0.9152 1269277 ChemDiv2_000418 COC(=O)Cn1c(=N)n(CC=C)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C23 mock treatment 0.174 -0.011 -0.34 0.177 -0.0108 -0.62 -0.6799 -0.9583 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 C24 mock treatment 0.181 -0.00397 -0.12 0.192 0.00419 0.24 0.085 0.3133 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D01 compound treatment 0.196 0.011 0.34 0.19 0.00219 0.13 0.3295 0.9098 1983590 ChemDiv2_000419 Cc1nc2ccccc2n1CCO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D02 compound treatment 0.192 0.00703 0.22 0.187 -8.06E-4 -0.05 0.12 0.5424 1263988 ChemDiv2_000420 O=C(C1CN2CCC1CC2)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D03 compound treatment 0.141 -0.044 -1.35 0.143 -0.0448 -2.59 -2.7862 -0.9542 1422531 ChemDiv2_000421 Nc1cccc(c1)c2nc3cc(ccc3[nH]2)C(=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D04 compound treatment 0.192 0.00703 0.22 0.184 -0.00381 -0.22 -0.0026 -0.0083 1983591 ChemDiv2_000422 O=C(NCCCn1ccnc1)C2CCC(=O)N2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D05 compound treatment 0.242 0.057 1.75 0.253 0.0652 3.77 3.9029 0.9395 1983592 ChemDiv2_000423 O=S(=O)(c1cccs1)n2nnc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D06 compound treatment 0.186 0.00103 0.03 0.186 -0.00181 -0.1 -0.0514 -0.4709 1317035 ChemDiv2_000424 CCN(CC)C(=O)CSc1nc2CCCc2cc1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D07 compound treatment 0.181 -0.00397 -0.12 0.181 -0.00681 -0.39 -0.3643 -0.885 1255957 ChemDiv2_000425 CC1C(NC(C(C)C1=O)c2ccc3OCOc3c2)c4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D08 compound treatment 0.183 -0.00197 -0.06 0.182 -0.00581 -0.34 -0.28 -0.8215 1596831 ChemDiv2_000426 CCOC(=O)CC(=O)NC1(Cc2ccc(O)cc2)CCCCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D09 compound treatment 0.192 0.00703 0.22 0.193 0.00519 0.3 0.365 0.9871 1983593 ChemDiv2_000427 Brc1ccc(cc1)C2C3=C(NC4=C2C(=O)CCC4)c5ccccc5C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D10 compound treatment 0.179 -0.00597 -0.18 0.181 -0.00681 -0.39 -0.4078 -0.9399 1493492 ChemDiv2_000428 CCC(=O)N1CC2(OC3CC2CC41CCCCC4)C=C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D11 compound treatment 0.183 -0.00197 -0.06 0.182 -0.00581 -0.34 -0.28 -0.8215 1297201 ChemDiv2_000429 CC(=O)Nc1ncc2C(=O)CC(Cc2n1)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D12 compound treatment 0.19 0.00503 0.15 0.188 1.94E-4 0.01 0.1173 0.7562 1704176 ChemDiv2_000430 COC(=O)c1ccccc1NC(=O)COC(=O)c2ccn(C)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D13 compound treatment 0.179 -0.00597 -0.18 0.184 -0.00381 -0.22 -0.2853 -0.996 1598548 ChemDiv2_000431 CC1(C)C(OC(=O)C(C)(C)C1=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D14 compound treatment 0.19 0.00503 0.15 0.185 -0.00281 -0.16 -0.0052 -0.0232 1983594 ChemDiv2_000432 CC(CCC=C(C)C)N1CCCCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D15 compound treatment 0.177 -0.00797 -0.25 0.174 -0.0138 -0.8 -0.7372 -0.8836 1100916 ChemDiv2_000433 CC(=O)N=c1sccn1CC(O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D16 compound treatment 0.189 0.00403 0.12 0.189 0.00119 0.07 0.1364 0.9616 1983595 ChemDiv2_000434 CC1CC(=CC(C)C1COC(=O)CN2CCOCC2)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D17 compound treatment 0.185 3.13E-5 0.0 0.185 -0.00281 -0.16 -0.1139 -0.7029 1736302 ChemDiv2_000435 COc1ccc2[nH]cc(CCC(=O)O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D18 compound treatment 0.181 -0.00397 -0.12 0.182 -0.00581 -0.34 -0.3235 -0.9063 1356942 ChemDiv2_000436 COc1ccc(CNCc2ccc(OC)c(C)c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D19 compound treatment 0.183 -0.00197 -0.06 0.185 -0.00281 -0.16 -0.1574 -0.9098 1249212 ChemDiv2_000437 O=C(NCC1(CCOCC1)c2ccccc2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D20 compound treatment 0.178 -0.00697 -0.21 0.185 -0.00281 -0.16 -0.2662 -0.9905 1358820 ChemDiv2_000438 COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)(NC(=O)C)c3nnn(C)n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D21 compound treatment 0.194 0.00903 0.28 0.188 1.94E-4 0.01 0.2043 0.735 1368287 ChemDiv2_000439 CCOC(=O)C(C#N)C(Cc1ccccc1)C2CCOC(C)(C)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D22 compound treatment 0.195 0.01 0.31 0.201 0.0132 0.76 0.757 0.9208 1983596 ChemDiv2_000440 CN(C)CCNC(=O)c1ccc(/C=N/O)nc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D23 mock treatment 0.184 -9.69E-4 -0.03 0.185 -0.00281 -0.16 -0.1357 -0.8233 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 D24 mock treatment 0.18 -0.00497 -0.15 0.184 -0.00381 -0.22 -0.2635 -0.9842 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E01 compound treatment 0.186 0.00103 0.03 0.218 0.0302 1.74 1.2556 0.7198 1587902 ChemDiv2_000441 CCN(CC)c1ccc(cc1)C(=O)OCC(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E02 compound treatment 0.229 0.044 1.35 0.223 0.0352 2.03 2.3949 0.9805 1463031 ChemDiv2_000442 CCC(=O)Nc1ccc2nn(nc2c1)c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E03 compound treatment 0.178 -0.00697 -0.21 0.188 1.94E-4 0.01 -0.1436 -0.6693 1070066 ChemDiv2_000443 CC(=O)N1C(=O)c2cccc3cccc1c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E04 compound treatment 0.187 0.00203 0.06 0.192 0.00419 0.24 0.2154 0.8613 1983597 ChemDiv2_000444 N/C(=N\O)/CSc1nc(c(o1)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E05 compound treatment 0.187 0.00203 0.06 0.188 1.94E-4 0.01 0.0521 0.8206 1271809 ChemDiv2_000445 CN(C)CCNC(=O)c1ccc(cc1)S(=O)(=O)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E06 compound treatment 0.185 3.13E-5 0.0 0.189 0.00119 0.07 0.0494 0.7169 1686458 ChemDiv2_000446 Cc1cccc(c1)N2C(=O)c3ccc(cc3C2=O)C(=O)Nc4ccccc4O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E07 compound treatment 0.212 0.027 0.83 0.21 0.0222 1.28 1.4943 0.978 1460778 ChemDiv2_000447 Cc1cc2C3C=CCC3CN4C(C5CC=CC5c(c1)c42)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E08 compound treatment 0.194 0.00903 0.28 0.194 0.00619 0.36 0.4494 0.9922 1573170 ChemDiv2_000448 CC(=O)N1c2ccccc2N(Cc3ccc(C)cc3C)C(=O)C1(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E09 compound treatment 0.087 -0.098 -3.01 0.093 -0.0948 -5.48 -6.0026 -0.9604 1203093 ChemDiv2_000449 CCN1CCCc2cc(O)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E10 compound treatment 0.215 0.03 0.92 0.212 0.0242 1.4 1.6412 0.9798 1290374 ChemDiv2_000450 CCCOC(=O)c1cccc(NC(=O)OCC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E11 compound treatment 0.186 0.00103 0.03 0.188 1.94E-4 0.01 0.0303 0.902 1983598 ChemDiv2_000451 CC(C)OC(=O)Nc1nonc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E12 compound treatment 0.19 0.00503 0.15 0.195 0.00719 0.42 0.4032 0.9094 1983599 ChemDiv2_000452 OC(=O)c1ccccc1NC(=O)c2cc(cs2)S(=O)(=O)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E13 compound treatment 0.163 -0.022 -0.68 0.161 -0.0268 -1.55 -1.5726 -0.9309 1983600 ChemDiv2_000453 CCCc1cc(O)n(n1)c2nc3ccccc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E14 compound treatment 0.184 -9.69E-4 -0.03 0.181 -0.00681 -0.39 -0.2991 -0.7585 1983601 ChemDiv2_000454 CC1(C)CC(=O)C=C(C1)NCCCN2CCCC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E15 compound treatment 0.185 3.13E-5 0.0 0.19 0.00219 0.13 0.0903 0.7125 1983602 ChemDiv2_000455 OC(CC#CCN1CCOCC1)(C2CCCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E16 compound treatment 0.187 0.00203 0.06 0.186 -0.00181 -0.1 -0.0296 -0.2434 1983603 ChemDiv2_000456 Clc1c(cn[nH]c1=O)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E17 compound treatment 0.188 0.00303 0.09 0.182 -0.00581 -0.34 -0.1712 -0.4919 1983604 ChemDiv2_000457 CS(=O)(=O)c1nncn1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E18 compound treatment 0.189 0.00403 0.12 0.188 1.94E-4 0.01 0.0956 0.7678 1784938 ChemDiv2_000458 O=S(=O)(Cc1ccccc1)Nc2ccc(C#N)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E19 compound treatment 0.195 0.01 0.31 0.193 0.00519 0.3 0.4303 0.9999 1983605 ChemDiv2_000459 NC(=O)c1cc(no1)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E20 compound treatment 0.183 -0.00197 -0.06 0.179 -0.00881 -0.51 -0.4025 -0.7857 1582091 ChemDiv2_000460 OC(=O)c1ccccc1c2ccccc2C(=O)NCc3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E21 compound treatment 0.239 0.054 1.66 0.235 0.0472 2.73 3.1025 0.9718 1296702 ChemDiv2_000461 CCC(=O)c1ccc(OC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E22 compound treatment 0.174 -0.011 -0.34 0.176 -0.0118 -0.68 -0.7207 -0.9473 1579506 ChemDiv2_000462 COC(=O)c1c(C)nc2n(CCN3CCCCC3)c4ccccc4n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E23 mock treatment 0.183 -0.00197 -0.06 0.185 -0.00281 -0.16 -0.1574 -0.9098 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 E24 mock treatment 0.194 0.00903 0.28 0.199 0.0112 0.65 0.6536 0.9288 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F01 compound treatment 0.2 0.015 0.46 0.211 0.0232 1.34 1.2742 0.8991 1494593 ChemDiv2_000463 COc1ccc(NC(=O)c2c(C)c(sc2N)c3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F02 compound treatment 0.194 0.00903 0.28 0.198 0.0102 0.59 0.6127 0.9412 1226368 ChemDiv2_000464 CC(=O)NC1CCCc2c1[nH]c3ccc(C)cc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F03 compound treatment 0.185 3.13E-5 0.0 0.186 -0.00181 -0.1 -0.0731 -0.7006 1491426 ChemDiv2_000465 CN1C(=O)c2ccc(cc2C1=O)S(=O)(=O)c3ccc(cc3)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F04 compound treatment 0.191 0.00603 0.19 0.185 -0.00281 -0.16 0.0165 0.0671 1147426 ChemDiv2_000466 CCOC(=O)C(C1CCCCC1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F05 compound treatment 0.183 -0.00197 -0.06 0.186 -0.00181 -0.1 -0.1166 -0.9665 1530242 ChemDiv2_000467 COc1ccc(cc1C(=O)O)S(=O)(=O)NCC2CCCO2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F06 compound treatment 0.188 0.00303 0.09 0.189 0.00119 0.07 0.1147 0.989 1262559 ChemDiv2_000468 CCOC(=O)C1(NC(=O)CC1c2ccccc2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F07 compound treatment 0.244 0.059 1.82 0.251 0.0632 3.65 3.8647 0.948 1553735 ChemDiv2_000469 CCOC(=O)C(C#N)C(c1ccc2OCOc2c1)c3ccccc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F08 compound treatment 0.203 0.018 0.55 0.204 0.0162 0.94 1.0535 0.9689 1650563 ChemDiv2_000470 NC1=C(C#N)C2=CCCCC2C(c3ccco3)C1(C#N)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F09 compound treatment 0.19 0.00503 0.15 0.19 0.00219 0.13 0.199 0.9951 1426796 ChemDiv2_000471 COc1ccccc1C(=O)N2CCc3ccccc3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F10 compound treatment 0.231 0.046 1.42 0.232 0.0442 2.55 2.806 0.9613 1584727 ChemDiv2_000472 c1ccc(cc1)c2nc3nonc3c4nc5ccccc5n24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F11 compound treatment 0.181 -0.00397 -0.12 0.181 -0.00681 -0.39 -0.3643 -0.885 1983606 ChemDiv2_000473 OC(=O)c1cc2CCCCc2[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F12 compound treatment 0.191 0.00603 0.19 0.19 0.00219 0.13 0.2207 0.9827 1412128 ChemDiv2_000474 Brc1ccccc1OCC(=O)N2CCCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F13 compound treatment 0.189 0.00403 0.12 0.195 0.00719 0.42 0.3815 0.8798 1185829 ChemDiv2_000475 CCN(CC)c1ccc2cc(NC(=O)CCC(=O)O)c(=O)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F14 compound treatment 0.191 0.00603 0.19 0.188 1.94E-4 0.01 0.1391 0.7484 1577024 ChemDiv2_000476 Oc1ccccc1CN2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F15 compound treatment 0.208 0.023 0.71 0.201 0.0132 0.76 1.0397 0.9993 1983607 ChemDiv2_000477 CCC1CCCCN1C(=O)Cc2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F16 compound treatment 0.193 0.00803 0.25 0.192 0.00419 0.24 0.3459 1.0 1983608 ChemDiv2_000478 O=C(CN1CCOCC1)OCCCC2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F17 compound treatment 0.188 0.00303 0.09 0.185 -0.00281 -0.16 -0.0487 -0.2604 1159301 ChemDiv2_000479 CCOC(=O)c1sc2nc3CCCn3c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F18 compound treatment 0.197 0.012 0.37 0.19 0.00219 0.13 0.3512 0.898 1259003 ChemDiv2_000480 C(NCc1ccc2OCOc2c1)c3ccncc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F19 compound treatment 0.196 0.011 0.34 0.202 0.0142 0.82 0.8196 0.9238 1173041 ChemDiv2_000481 C=CCOc1ccc(cc1)C(=O)Nc2ccccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F20 compound treatment 0.183 -0.00197 -0.06 0.208 0.0202 1.17 0.7819 0.6695 1340152 ChemDiv2_000482 CCC(=O)Nc1ccc2oc(nc2c1)c3ccccc3Br 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F21 compound treatment 0.197 0.012 0.37 0.194 0.00619 0.36 0.5146 0.9999 1435349 ChemDiv2_000483 CC(=O)N(CCC(C1CCOC(C)(C)C1)c2ccccc2)Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F22 compound treatment 0.184 -9.69E-4 -0.03 0.185 -0.00281 -0.16 -0.1357 -0.8233 1983609 ChemDiv2_000484 OCCNC(=O)c1ccc(/C=N/O)nc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F23 mock treatment 0.186 0.00103 0.03 0.192 0.00419 0.24 0.1937 0.7929 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 F24 mock treatment 0.196 0.011 0.34 0.194 0.00619 0.36 0.4929 0.9996 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G01 compound treatment 0.177 -0.00797 -0.25 0.187 -8.06E-4 -0.05 -0.2062 -0.8267 1221210 ChemDiv2_000485 COc1ccc(cc1)C(=O)c2cnc(C(C)C)n2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G02 compound treatment 0.198 0.013 0.4 0.182 -0.00581 -0.34 0.0462 0.0885 1169459 ChemDiv2_000486 CCOc1ccc(cc1)c2nc3cc(N)ccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G03 compound treatment 0.184 -9.69E-4 -0.03 0.184 -0.00381 -0.22 -0.1765 -0.7957 1983610 ChemDiv2_000487 CCOC(=O)Nc1ccc(C)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G04 compound treatment 0.176 -0.00897 -0.28 0.185 -0.00281 -0.16 -0.3097 -0.9679 1738630 ChemDiv2_000488 Cc1ccc(cc1)S(=O)(=O)CCC(=O)c2ccc(O)cc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G05 compound treatment 0.179 -0.00597 -0.18 0.183 -0.00481 -0.28 -0.3261 -0.9798 1317333 ChemDiv2_000489 COc1ccc2oc(=O)c(NC(=O)C3CCCCC3)cc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G06 compound treatment 0.187 0.00203 0.06 0.185 -0.00281 -0.16 -0.0704 -0.4055 1127866 ChemDiv2_000490 OC(=O)CCC(=O)Nc1cccc(c1)c2nc3ccccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G07 compound treatment 0.179 -0.00597 -0.18 0.182 -0.00581 -0.34 -0.3669 -0.9598 1983611 ChemDiv2_000491 CC(=O)N(CCC#N)c1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G08 compound treatment 0.169 -0.016 -0.49 0.175 -0.0128 -0.74 -0.8703 -0.9802 1090074 ChemDiv2_000492 O=c1[nH]n(Cc2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G09 compound treatment 0.183 -0.00197 -0.06 0.179 -0.00881 -0.51 -0.4025 -0.7857 1212463 ChemDiv2_000493 CC12CCOC2N(c3ccccc31)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G10 compound treatment 0.184 -9.69E-4 -0.03 0.186 -0.00181 -0.1 -0.0948 -0.8741 1983612 ChemDiv2_000494 OC(=O)CCCC(=O)NC1=NCCS1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G11 compound treatment 0.18 -0.00497 -0.15 0.175 -0.0128 -0.74 -0.6311 -0.8355 1203650 ChemDiv2_000495 O=C(Nc1cccc(c1)c2nc3ccccc3o2)c4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G12 compound treatment 0.182 -0.00297 -0.09 0.187 -8.06E-4 -0.05 -0.0975 -0.9512 1925878 ChemDiv2_000496 Cc1nnc(SCN2C(=O)c3ccccc3C2=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G13 compound treatment 0.181 -0.00397 -0.12 0.185 -0.00281 -0.16 -0.2009 -0.9902 1714201 ChemDiv2_000497 COc1ccc(C(=O)NCCN2CCOCC2)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G14 compound treatment 0.182 -0.00297 -0.09 0.186 -0.00181 -0.1 -0.1383 -0.9978 1016462 ChemDiv2_000498 CCOC(=O)C(N)C(O)c1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G15 compound treatment 0.186 0.00103 0.03 0.191 0.00319 0.18 0.1529 0.8167 1983613 ChemDiv2_000499 CN1CCN(CC#CCC(O)(C2CCCC2)c3ccccc3)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G16 compound treatment 0.178 -0.00697 -0.21 0.184 -0.00381 -0.22 -0.307 -0.9999 1983614 ChemDiv2_000500 CN1CCN(CC1)c2cn[nH]c(=O)c2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G17 compound treatment 0.184 -9.69E-4 -0.03 0.187 -8.06E-4 -0.05 -0.054 -0.9767 1983615 ChemDiv2_000501 COC(=O)CCC(=O)N1CCc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G18 compound treatment 0.187 0.00203 0.06 0.185 -0.00281 -0.16 -0.0704 -0.4055 1983616 ChemDiv2_000502 C(Cc1ccccc1)NCc2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G19 compound treatment 0.174 -0.011 -0.34 0.186 -0.00181 -0.1 -0.3123 -0.8845 1787971 ChemDiv2_000503 CCOc1ccc(cc1)c2cc(on2)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G20 compound treatment 0.197 0.012 0.37 0.196 0.00819 0.47 0.5963 0.9926 1413627 ChemDiv2_000504 COc1ccc(cc1)c2occ(C(=O)O)c2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G21 compound treatment 0.18 -0.00497 -0.15 0.182 -0.00581 -0.34 -0.3452 -0.9366 1937289 ChemDiv2_000505 Cc1nc(C)n(C)c(=O)c1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G22 compound treatment 0.179 -0.00597 -0.18 0.181 -0.00681 -0.39 -0.4078 -0.9399 1482231 ChemDiv2_000506 Cn1c(=N)n(CCO)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G23 mock treatment 0.184 -9.69E-4 -0.03 0.179 -0.00881 -0.51 -0.3807 -0.7472 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 G24 mock treatment 0.18 -0.00497 -0.15 0.185 -0.00281 -0.16 -0.2227 -0.9996 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H01 compound treatment 0.19 0.00503 0.15 0.202 0.0142 0.82 0.6891 0.826 1280941 ChemDiv2_000507 CCCN(CCC)C(=O)c1ccccc1NC(=O)c2ccccc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H02 compound treatment 0.187 0.00203 0.06 0.182 -0.00581 -0.34 -0.193 -0.5657 1181652 ChemDiv2_000508 O=C1NCC2=C1C(Nc3ccccc3N2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H03 compound treatment 0.179 -0.00597 -0.18 0.188 1.94E-4 0.01 -0.1219 -0.6628 1983617 ChemDiv2_000509 C=CCn1c(=S)oc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H04 compound treatment 0.186 0.00103 0.03 0.185 -0.00281 -0.16 -0.0922 -0.5582 1179593 ChemDiv2_000510 CCOC(=O)C(Cc1ccccc1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H05 compound treatment 0.186 0.00103 0.03 0.182 -0.00581 -0.34 -0.2147 -0.6374 1983618 ChemDiv2_000511 Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H06 compound treatment 0.185 3.13E-5 0.0 0.184 -0.00381 -0.22 -0.1548 -0.704 1480273 ChemDiv2_000512 CCOC(=O)C(C)Oc1cc2oc(=O)c3CCCc3c2cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H07 compound treatment 0.188 0.00303 0.09 0.185 -0.00281 -0.16 -0.0487 -0.2604 1157637 ChemDiv2_000513 COC(=O)c1ccc(CN(C)C)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H08 compound treatment 0.175 -0.00997 -0.31 0.178 -0.00981 -0.57 -0.6173 -0.9584 1431536 ChemDiv2_000514 CCN(CC)C(=O)c1c(oc2ccc(O)cc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H09 compound treatment 0.182 -0.00297 -0.09 0.181 -0.00681 -0.39 -0.3426 -0.8487 1071977 ChemDiv2_000515 CC1(C)COC(=N1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H10 compound treatment 0.19 0.00503 0.15 0.189 0.00119 0.07 0.1582 0.9337 1378864 ChemDiv2_000516 O=C1CCCCC(=O)c2ccccc2N1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H11 compound treatment 0.162 -0.023 -0.71 0.169 -0.0188 -1.09 -1.2676 -0.9783 1983619 ChemDiv2_000517 COc1ccc(CN2CCC(=CC2)/C=C/c3ccc(OC)cc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H12 compound treatment 0.166 -0.019 -0.58 0.166 -0.0218 -1.26 -1.3031 -0.9388 1983620 ChemDiv2_000518 CN(C)c1cc(N)c2cc(Cl)ccc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H13 compound treatment 0.223 0.038 1.17 0.234 0.0462 2.67 2.7137 0.9315 1663751 ChemDiv2_000519 Fc1ccc(cc1)C(=O)c2ccc(cc2)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H14 compound treatment 0.185 3.13E-5 0.0 0.183 -0.00481 -0.28 -0.1956 -0.7047 1983621 ChemDiv2_000520 Oc1ccccc1C/C=C/c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H15 compound treatment 0.18 -0.00497 -0.15 0.185 -0.00281 -0.16 -0.2227 -0.9996 1628514 ChemDiv2_000521 CC(Oc1ccccc1)C(=O)N2CCCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H16 compound treatment 0.192 0.00703 0.22 0.188 1.94E-4 0.01 0.1608 0.7427 1983622 ChemDiv2_000522 O=C(CN1CCCC1)OCCCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H17 compound treatment 0.208 0.023 0.71 0.207 0.0192 1.11 1.2848 0.9766 1983623 ChemDiv2_000523 CCOC(=O)c1c2CCCn2c3ccc(O)cc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H18 compound treatment 0.265 0.08 2.46 0.257 0.0692 4.0 4.5664 0.9729 1983624 ChemDiv2_000524 OCc1ccc(o1)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H19 compound treatment 0.196 0.011 0.34 0.195 0.00719 0.42 0.5337 0.9949 1605435 ChemDiv2_000525 Cc1ccc(cc1)C(=O)c2cncc(Br)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H20 compound treatment 0.16 -0.025 -0.77 0.159 -0.0288 -1.66 -1.7195 -0.9383 1451788 ChemDiv2_000526 CCCCC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3ccc(C)cc3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H21 compound treatment 0.185 3.13E-5 0.0 0.183 -0.00481 -0.28 -0.1956 -0.7047 1210459 ChemDiv2_000527 CC(C)C1(CN(CC2(CN(C1)C(=O)c3ccccc3)C(C)C)C(=O)c4ccccc4)C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H22 compound treatment 0.183 -0.00197 -0.06 0.184 -0.00381 -0.22 -0.1983 -0.8695 1983625 ChemDiv2_000528 C/C(=N\O)/C(=O)NCCN1CCCCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H23 mock treatment 0.186 0.00103 0.03 0.183 -0.00481 -0.28 -0.1739 -0.6223 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 H24 mock treatment 0.183 -0.00197 -0.06 0.19 0.00219 0.13 0.0468 0.3331 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I01 compound treatment 0.175 -0.00997 -0.31 0.186 -0.00181 -0.1 -0.2906 -0.8972 1584920 ChemDiv2_000529 COc1ccc(cc1)C(O)c2nccn2Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I02 compound treatment 0.21 0.025 0.77 0.203 0.0152 0.88 1.1649 0.9979 1636387 ChemDiv2_000530 Cc1ccc(C)n1c2cc(ccc2C)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I03 compound treatment 0.159 -0.026 -0.8 0.158 -0.0298 -1.72 -1.7821 -0.939 1677614 ChemDiv2_000531 O=C1CC(Nc2ccc3ccccc3c12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I04 compound treatment 0.184 -9.69E-4 -0.03 0.184 -0.00381 -0.22 -0.1765 -0.7957 1348912 ChemDiv2_000532 COc1ccc(cc1)S(=O)(=O)CCc2nnc(o2)c3ccncc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I05 compound treatment 0.188 0.00303 0.09 0.184 -0.00381 -0.22 -0.0895 -0.375 1356507 ChemDiv2_000533 OC(=O)C(CC(=O)NCc1ccccc1)C2CCCO2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I06 compound treatment 0.202 0.017 0.52 0.198 0.0102 0.59 0.7867 0.9983 1505137 ChemDiv2_000534 O=C1CCC(=O)N1c2cccc(c2)c3nc4ccccc4o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I07 compound treatment 0.18 -0.00497 -0.15 0.19 0.00219 0.13 -0.0185 -0.093 1555506 ChemDiv2_000535 CCCCc1ccc(cc1)C(=O)Nc2cc3cccc(OC)c3oc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I08 compound treatment 0.169 -0.016 -0.49 0.177 -0.0108 -0.62 -0.7886 -0.993 1414103 ChemDiv2_000536 Cc1nc(c2ccccc2O)n(n1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I09 compound treatment 0.186 0.00103 0.03 0.194 0.00619 0.36 0.2754 0.7668 1545379 ChemDiv2_000537 CC12CCOC2N(Cc3ccccc3)c4ccccc41 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I10 compound treatment 0.187 0.00203 0.06 0.187 -8.06E-4 -0.05 0.0112 0.1442 1094400 ChemDiv2_000538 COc1ccc(cc1OC)c2nn(C)c3nc(=O)n(C)c(=O)c3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I11 compound treatment 0.185 3.13E-5 0.0 0.188 1.94E-4 0.01 0.0086 0.7651 1250668 ChemDiv2_000539 Oc1ccc(Cn2cnc3ccccc23)c4cccnc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I12 compound treatment 0.188 0.00303 0.09 0.193 0.00519 0.3 0.278 0.8851 1178754 ChemDiv2_000540 COC(=O)c1ccccc1NC(=O)Cn2ccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I13 compound treatment 0.195 0.01 0.31 0.197 0.00919 0.53 0.5936 0.9666 1447077 ChemDiv2_000541 COc1ccc(C(=O)NCc2ccco2)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I14 compound treatment 0.192 0.00703 0.22 0.19 0.00219 0.13 0.2425 0.9676 1983626 ChemDiv2_000542 CN(C)CCN1C(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I15 compound treatment 0.189 0.00403 0.12 0.18 -0.00781 -0.45 -0.2312 -0.4943 1685781 ChemDiv2_000543 OC(=O)CCSc1nnnn1C2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I16 compound treatment 0.183 -0.00197 -0.06 0.185 -0.00281 -0.16 -0.1574 -0.9098 1983627 ChemDiv2_000544 Clc1c(cn[nH]c1=O)N2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I17 compound treatment 0.166 -0.019 -0.58 0.174 -0.0138 -0.8 -0.9764 -0.9882 1616293 ChemDiv2_000545 CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(F)cc3)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I18 compound treatment 0.183 -0.00197 -0.06 0.19 0.00219 0.13 0.0468 0.3331 1983628 ChemDiv2_000546 CNc1csc(C)c(C)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I19 compound treatment 0.183 -0.00197 -0.06 0.182 -0.00581 -0.34 -0.28 -0.8215 1983629 ChemDiv2_000547 NC(=O)c1cc(no1)c2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I20 compound treatment 0.179 -0.00597 -0.18 0.179 -0.00881 -0.51 -0.4895 -0.9052 1442644 ChemDiv2_000548 CN(C)c1ccnc2sc3c(ncnc3c12)N(CCO)CCO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I21 compound treatment 0.179 -0.00597 -0.18 0.185 -0.00281 -0.16 -0.2444 -0.9981 1783632 ChemDiv2_000549 CCc1nc(cc2cc(OC)c(OC)cc12)c3ccc(OC)c(OC)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I22 compound treatment 0.185 3.13E-5 0.0 0.186 -0.00181 -0.1 -0.0731 -0.7006 1158974 ChemDiv2_000550 CCCCn1c(=N)n(CCO)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I23 mock treatment 0.179 -0.00597 -0.18 0.181 -0.00681 -0.39 -0.4078 -0.9399 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 I24 mock treatment 0.179 -0.00597 -0.18 0.192 0.00419 0.24 0.0415 0.1365 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J01 compound treatment 0.192 0.00703 0.22 0.193 0.00519 0.3 0.365 0.9871 1373383 ChemDiv2_000551 CCCNC(=O)c1ccccc1NC(=O)C(C)Oc2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J02 compound treatment 0.214 0.029 0.89 0.205 0.0172 0.99 1.3336 0.9986 1021955 ChemDiv2_000552 COC(=O)C1c2ccccc2-c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J03 compound treatment 0.181 -0.00397 -0.12 0.182 -0.00581 -0.34 -0.3235 -0.9063 1983630 ChemDiv2_000553 CCc1nn2c(C)cc(C)nc2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J04 compound treatment 0.186 0.00103 0.03 0.178 -0.00981 -0.57 -0.3781 -0.6665 1983631 ChemDiv2_000554 CN(C)S(=O)(=O)Nc1cccc(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J05 compound treatment 0.183 -0.00197 -0.06 0.181 -0.00681 -0.39 -0.3208 -0.8065 1338323 ChemDiv2_000555 CC(C)OCC1Cn2c(O1)nc3n(C)c(=O)n(C)c(=O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J06 compound treatment 0.171 -0.014 -0.43 0.153 -0.0348 -2.01 -1.7253 -0.8393 1213369 ChemDiv2_000556 COC(=O)C(C)Oc1cc2oc(=O)c3CCCCc3c2cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J07 compound treatment 0.183 -0.00197 -0.06 0.177 -0.0108 -0.62 -0.4842 -0.7721 1983632 ChemDiv2_000557 CCOc1cc(CNCCc2ccccc2)ccc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J08 compound treatment 0.173 -0.012 -0.37 0.181 -0.00681 -0.39 -0.5383 -0.9995 1192088 ChemDiv2_000558 CNC(=O)c1c(oc2ccc(O)cc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J09 compound treatment 0.179 -0.00597 -0.18 0.188 1.94E-4 0.01 -0.1219 -0.6628 1439388 ChemDiv2_000559 CC(C)CC(=O)Nc1ncnc2CC(C)(C)CC(=O)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J10 compound treatment 0.234 0.049 1.51 0.233 0.0452 2.61 2.9121 0.966 1261890 ChemDiv2_000560 O=C1CCc2c1[nH]c3ccc(OCc4ccccc4)cc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J11 compound treatment 0.183 -0.00197 -0.06 0.186 -0.00181 -0.1 -0.1166 -0.9665 1458366 ChemDiv2_000561 OC(=O)CCC(=O)N(Cc1ccccc1)Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J12 compound treatment 0.185 3.13E-5 0.0 0.182 -0.00581 -0.34 -0.2365 -0.7051 1638153 ChemDiv2_000562 O=C(Nc1ccccc1C(=O)N2CCc3ccccc3C2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J13 compound treatment 0.18 -0.00497 -0.15 0.178 -0.00981 -0.57 -0.5086 -0.8669 1925341 ChemDiv2_000563 Nc1cc(nn1c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J14 compound treatment 0.195 0.01 0.31 0.194 0.00619 0.36 0.4711 0.9973 1983633 ChemDiv2_000564 C/C=C/C1OCC2(CO)C(C)C=C(C)C1C2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J15 compound treatment 0.21 0.025 0.77 0.238 0.0502 2.9 2.5944 0.8649 1666556 ChemDiv2_000565 C1Cc2[nH]c(nc2-c3nonc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J16 compound treatment 0.179 -0.00597 -0.18 0.178 -0.00981 -0.57 -0.5303 -0.8907 1725187 ChemDiv2_000566 COC(=O)c1ccc(CN2CCOCC2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J17 compound treatment 0.186 0.00103 0.03 0.184 -0.00381 -0.22 -0.133 -0.5989 1782378 ChemDiv2_000567 CCOC(=O)c1c2CCCn2c3ccc(OC(=O)C)cc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J18 compound treatment 0.179 -0.00597 -0.18 0.18 -0.00781 -0.45 -0.4486 -0.9215 1417181 ChemDiv2_000568 CC(=O)Nc1cccc(c2nc3cc(C)ccc3o2)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J19 compound treatment 0.187 0.00203 0.06 0.186 -0.00181 -0.1 -0.0296 -0.2434 1404149 ChemDiv2_000569 Cc1ccc(cc1)C(CC#N)C2CCOC(C)(C)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J20 compound treatment 0.181 -0.00397 -0.12 0.182 -0.00581 -0.34 -0.3235 -0.9063 1983634 ChemDiv2_000570 Cc1ccc(NC(=O)CCC2CC(C)(C)OC2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J21 compound treatment 0.179 -0.00597 -0.18 0.178 -0.00981 -0.57 -0.5303 -0.8907 1178743 ChemDiv2_000571 CC1(C)CC(CC(=O)O)(CCO1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J22 compound treatment 0.181 -0.00397 -0.12 0.183 -0.00481 -0.28 -0.2826 -0.9319 1983635 ChemDiv2_000572 O=C(N1CCC(C1)c2ccccc2)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J23 mock treatment 0.182 -0.00297 -0.09 0.177 -0.0108 -0.62 -0.5059 -0.802 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 J24 mock treatment 0.184 -9.69E-4 -0.03 0.191 0.00319 0.18 0.1094 0.5853 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K01 compound treatment 0.184 -9.69E-4 -0.03 0.189 0.00119 0.07 0.0277 0.3686 1343911 ChemDiv2_000573 CC(C)n1c(nc2ccccc12)C(O)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K02 compound treatment 0.227 0.042 1.29 0.2 0.0122 0.7 1.4121 0.9592 1581708 ChemDiv2_000574 Cc1ccc(C)n1c2ccc(CC(=O)O)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K03 compound treatment 0.195 0.01 0.31 0.187 -8.06E-4 -0.05 0.1852 0.5936 1447489 ChemDiv2_000575 OC(C#CCN1CCCCC1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K04 compound treatment 0.186 0.00103 0.03 0.186 -0.00181 -0.1 -0.0514 -0.4709 1983636 ChemDiv2_000576 COc1cccc(CNCCc2cccc(F)c2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K05 compound treatment 0.18 -0.00497 -0.15 0.183 -0.00481 -0.28 -0.3044 -0.9604 1528655 ChemDiv2_000577 CC(=O)Nc1[nH]c2ccccc2c1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K06 compound treatment 0.182 -0.00297 -0.09 0.185 -0.00281 -0.16 -0.1792 -0.9631 1666738 ChemDiv2_000578 CNC(=O)Oc1ccc2sc(=O)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K07 compound treatment 0.192 0.00703 0.22 0.191 0.00319 0.18 0.2833 0.9969 1983637 ChemDiv2_000579 Oc1cc(n[nH]1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K08 compound treatment 0.187 0.00203 0.06 0.186 -0.00181 -0.1 -0.0296 -0.2434 1923368 ChemDiv2_000580 CC(C)(C)C1(O)CC(=NO1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K09 compound treatment 0.183 -0.00197 -0.06 0.18 -0.00781 -0.45 -0.3616 -0.7949 1174390 ChemDiv2_000581 NC(=O)c1cccc(NC(=O)c2ccccc2I)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K10 compound treatment 0.176 -0.00897 -0.28 0.177 -0.0108 -0.62 -0.6364 -0.9326 1560466 ChemDiv2_000582 CCn1nc(nc2c(=O)n(C)c(=O)nc12)c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K11 compound treatment 0.19 0.00503 0.15 0.185 -0.00281 -0.16 -0.0052 -0.0232 1433185 ChemDiv2_000583 COC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC=C)c2ccccc2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K12 compound treatment 0.174 -0.011 -0.34 0.175 -0.0128 -0.74 -0.7616 -0.9368 1457108 ChemDiv2_000584 O=C(Nc1ccc2nn(nc2c1)c3ccccc3)c4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K13 compound treatment 0.192 0.00703 0.22 0.185 -0.00281 -0.16 0.0383 0.1417 1552261 ChemDiv2_000585 CCOc1ccc(cc1)C(=O)N2CCC(Cc3ccccc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K14 compound treatment 0.184 -9.69E-4 -0.03 0.188 1.94E-4 0.01 -0.0132 -0.4136 1983638 ChemDiv2_000586 COc1ccc(NC(=O)CSC2=NC(=O)CC(=N2)C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K15 compound treatment 0.183 -0.00197 -0.06 0.185 -0.00281 -0.16 -0.1574 -0.9098 1009622 ChemDiv2_000587 CCOc1ccccc1NC(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K16 compound treatment 0.195 0.01 0.31 0.19 0.00219 0.13 0.3077 0.9227 1681878 ChemDiv2_000588 COC(=O)C1=C(N)Oc2c(C1c3cccnc3)c(=O)oc4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K17 compound treatment 0.155 -0.03 -0.92 0.155 -0.0328 -1.89 -1.9916 -0.9452 1578482 ChemDiv2_000589 O=C1CN=C(c2oc3ccccc3c2N1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K18 compound treatment 0.193 0.00803 0.25 0.201 0.0132 0.76 0.7135 0.8907 1983639 ChemDiv2_000590 Nc1c(C#N)c(=N)sn1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K19 compound treatment 0.202 0.017 0.52 0.239 0.0512 2.96 2.4612 0.8196 1983640 ChemDiv2_000591 CCOC(=O)c1cc(no1)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K20 compound treatment 0.188 0.00303 0.09 0.189 0.00119 0.07 0.1147 0.989 1238895 ChemDiv2_000592 Cc1c(C#N)c(N)c(C(=O)c2ccccc2)n1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K21 compound treatment 0.183 -0.00197 -0.06 0.181 -0.00681 -0.39 -0.3208 -0.8065 1243334 ChemDiv2_000593 CC1=C(C)CC(C(C1)C(=O)O)C(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K22 compound treatment 0.186 0.00103 0.03 0.188 1.94E-4 0.01 0.0303 0.902 1127269 ChemDiv2_000594 OCCn1c(=N)n(Cc2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K23 mock treatment 0.181 -0.00397 -0.12 0.179 -0.00881 -0.51 -0.446 -0.8526 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 K24 mock treatment 0.185 3.13E-5 0.0 0.187 -8.06E-4 -0.05 -0.0323 -0.6924 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L01 compound treatment 0.185 3.13E-5 0.0 0.18 -0.00781 -0.45 -0.3182 -0.7056 1213316 ChemDiv2_000595 CCCc1cc(=O)n2nc(cc2[nH]1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L02 compound treatment 0.184 -9.69E-4 -0.03 0.187 -8.06E-4 -0.05 -0.054 -0.9767 1926015 ChemDiv2_000596 COC(=O)C1CC(=O)OC1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L03 compound treatment 0.193 0.00803 0.25 0.193 0.00519 0.3 0.3868 0.9953 1316128 ChemDiv2_000597 Cc1cc(C)n(n1)c2nc3n(C)c(=O)[nH]c(=O)c3n2CC(O)COc4ccccc4C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L04 compound treatment 0.188 0.00303 0.09 0.19 0.00219 0.13 0.1555 0.9886 1647955 ChemDiv2_000598 CCOC(=O)C1CCN(CC1)C(=O)C(CC)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L05 compound treatment 0.167 -0.018 -0.55 0.172 -0.0158 -0.91 -1.0363 -0.9711 1301281 ChemDiv2_000599 CN1CCN(CC1)c2cc3CC(C)(C)CC(=O)c3c4c5ccccc5[nH]c24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L06 compound treatment 0.194 0.00903 0.28 0.195 0.00719 0.42 0.4902 0.9808 1554737 ChemDiv2_000600 COc1ccc(cc1)C2CC(=O)C=C(C2)NCC3CCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L07 compound treatment 0.191 0.00603 0.19 0.185 -0.00281 -0.16 0.0165 0.0671 1572807 ChemDiv2_000601 CCCc1nn2c(=O)cc(O)nc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L08 compound treatment 0.214 0.029 0.89 0.21 0.0222 1.28 1.5378 0.9844 1564811 ChemDiv2_000602 COc1ccc(cc1)C2C(C(=O)c3ccccc3)C(=O)CC(C)(O)C2C(=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L09 compound treatment 0.21 0.025 0.77 0.208 0.0202 1.17 1.3691 0.9797 1983641 ChemDiv2_000603 OC(=O)c1coc(=O)c(Br)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L10 compound treatment 0.201 0.016 0.49 0.199 0.0112 0.65 0.8058 0.991 1572099 ChemDiv2_000604 CCCCC(=O)Nc1cc2nn(nc2cc1C)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L11 compound treatment 0.203 0.018 0.55 0.219 0.0312 1.8 1.6661 0.8838 1230916 ChemDiv2_000605 CC(=O)OCCc1c(C)c([nH]c1COC(=O)C)C(=O)OCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L12 compound treatment 0.19 0.00503 0.15 0.185 -0.00281 -0.16 -0.0052 -0.0232 1214514 ChemDiv2_000606 COc1ncnc2c1sc3nc(N4CCOCC4)c5CCCCc5c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L13 compound treatment 0.216 0.031 0.95 0.211 0.0232 1.34 1.6221 0.9862 1488751 ChemDiv2_000607 Cc1ccc(N2C(=O)c3ccc(Oc4cccc(N)c4)cc3C2=O)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L14 compound treatment 0.187 0.00203 0.06 0.183 -0.00481 -0.28 -0.1521 -0.5346 1226727 ChemDiv2_000608 CC1CCC(C(O1)c2ccc3OCOc3c2)C(=C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L15 compound treatment 0.19 0.00503 0.15 0.195 0.00719 0.42 0.4032 0.9094 1983642 ChemDiv2_000609 Cc1cc(c2ccccc2)n(n1)c3cc(Cl)ncn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L16 compound treatment 0.2 0.015 0.46 0.198 0.0102 0.59 0.7432 0.9928 1983643 ChemDiv2_000610 CC/1=C(C#N)C(=O)N=C(O)\C1=C/c2ccc(o2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L17 compound treatment 0.195 0.01 0.31 0.196 0.00819 0.47 0.5528 0.9785 1190990 ChemDiv2_000611 O=C1C(CCc2c1sc3nc4CCCCCn4c(=O)c23)Sc5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L18 compound treatment 0.181 -0.00397 -0.12 0.181 -0.00681 -0.39 -0.3643 -0.885 1983644 ChemDiv2_000612 OCCNC(=O)C1=Cc2ccccc2OC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L19 compound treatment 0.18 -0.00497 -0.15 0.184 -0.00381 -0.22 -0.2635 -0.9842 1665042 ChemDiv2_000613 CC1(C)CC(CCO1)N(CCCO)C(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L20 compound treatment 0.179 -0.00597 -0.18 0.184 -0.00381 -0.22 -0.2853 -0.996 1377356 ChemDiv2_000614 CC(=O)N1CC2(C)CN(CC(C)(C1)C2O)C(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L21 compound treatment 0.192 0.00703 0.22 0.186 -0.00181 -0.1 0.0791 0.3296 1497960 ChemDiv2_000615 CC1CN(C)C(C)CC1OC(=O)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L22 compound treatment 0.183 -0.00197 -0.06 0.182 -0.00581 -0.34 -0.28 -0.8215 1475210 ChemDiv2_000616 O=C(Oc1cc(=O)oc2ccccc12)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L23 mock treatment 0.196 0.011 0.34 0.191 0.00319 0.18 0.3703 0.959 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 L24 mock treatment 0.189 0.00403 0.12 0.19 0.00219 0.13 0.1773 0.9999 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M01 compound treatment 0.185 3.13E-5 0.0 0.203 0.0152 0.88 0.6212 0.7079 1205540 ChemDiv2_000617 Cn1c(=N)n(CC(=O)O)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M02 compound treatment 0.244 0.059 1.82 0.244 0.0562 3.25 3.5788 0.9623 1178413 ChemDiv2_000618 Cc1ccc(C)n1c2ccc(SCC(=O)O)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M03 compound treatment 0.191 0.00603 0.19 0.196 0.00819 0.47 0.4658 0.9164 1983645 ChemDiv2_000619 CCCCC1(O)CCOC(C)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M04 compound treatment 0.182 -0.00297 -0.09 0.181 -0.00681 -0.39 -0.3426 -0.8487 1439288 ChemDiv2_000620 COc1cc(CNc2ccc(F)cc2C)cc(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M05 compound treatment 0.19 0.00503 0.15 0.195 0.00719 0.42 0.4032 0.9094 1983646 ChemDiv2_000621 CC(=O)Nc1[nH]c(O)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M06 compound treatment 0.184 -9.69E-4 -0.03 0.187 -8.06E-4 -0.05 -0.054 -0.9767 1916668 ChemDiv2_000622 Cc1cc(nc2nc(C)nc(C)c12)c3c(C)nc(C)nc3N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M07 compound treatment 0.185 3.13E-5 0.0 0.183 -0.00481 -0.28 -0.1956 -0.7047 1918700 ChemDiv2_000623 Nc1cc(n[nH]1)c2ccc(N)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M08 compound treatment 0.189 0.00403 0.12 0.184 -0.00381 -0.22 -0.0678 -0.2686 1983647 ChemDiv2_000624 CN(C)c1nc2SCCn2c(=O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M09 compound treatment 0.182 -0.00297 -0.09 0.185 -0.00281 -0.16 -0.1792 -0.9631 1340299 ChemDiv2_000625 OC(=O)CCC(=O)Nc1cccc(c1)C(=O)Nc2cccc(Cl)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M10 compound treatment 0.169 -0.016 -0.49 0.165 -0.0228 -1.32 -1.2787 -0.9096 1983648 ChemDiv2_000626 COc1n[nH]c2nncnc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M11 compound treatment 0.186 0.00103 0.03 0.188 1.94E-4 0.01 0.0303 0.902 1775101 ChemDiv2_000627 CC(C(=O)O)n1cnc2n(C)c(=O)[nH]c(=O)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M12 compound treatment 0.183 -0.00197 -0.06 0.184 -0.00381 -0.22 -0.1983 -0.8695 1500442 ChemDiv2_000628 Cc1nn(c2ccccc2)c3cc(C)oc(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M13 compound treatment 0.186 0.00103 0.03 0.19 0.00219 0.13 0.112 0.8576 1692012 ChemDiv2_000629 COc1cccc(c1)C(=O)NCc2cccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M14 compound treatment 0.189 0.00403 0.12 0.188 1.94E-4 0.01 0.0956 0.7678 1712859 ChemDiv2_000630 CNCC(O)c1cccc(OC(=O)c2ccccc2C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M15 compound treatment 0.201 0.016 0.49 0.203 0.0152 0.88 0.9692 0.9628 1619681 ChemDiv2_000631 Cc1cccc(NC(=O)CC(c2ccccc2)c3ccccc3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M16 compound treatment 0.183 -0.00197 -0.06 0.185 -0.00281 -0.16 -0.1574 -0.9098 1983649 ChemDiv2_000632 CC(=O)N1CCC2(CC1)C(=C(N)OC3=C2C(=O)CCC3)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M17 compound treatment 0.169 -0.016 -0.49 0.175 -0.0128 -0.74 -0.8703 -0.9802 1683708 ChemDiv2_000633 COc1ccc(OC)c(c1)C(=O)c2coc3ccc(O)c(CN(C)C)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M18 compound treatment 0.206 0.021 0.65 0.2 0.0122 0.7 0.9554 0.9991 1009499 ChemDiv2_000634 N(c1ccccn1)c2ccccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M19 compound treatment 0.187 0.00203 0.06 0.189 0.00119 0.07 0.0929 0.9988 1983650 ChemDiv2_000635 COC(=O)c1cc(no1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M20 compound treatment 0.18 -0.00497 -0.15 0.18 -0.00781 -0.45 -0.4269 -0.8967 1282101 ChemDiv2_000636 CCOC(=O)c1sc(C)c2c(=O)[nH]nnc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M21 compound treatment 0.183 -0.00197 -0.06 0.183 -0.00481 -0.28 -0.2391 -0.8415 1740413 ChemDiv2_000637 CCOC(=O)CN1C(=O)CC(C1=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M22 compound treatment 0.178 -0.00697 -0.21 0.179 -0.00881 -0.51 -0.5112 -0.9262 1710773 ChemDiv2_000638 OCCn1c(=N)n(CCN2CCCCC2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M23 mock treatment 0.185 3.13E-5 0.0 0.186 -0.00181 -0.1 -0.0731 -0.7006 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 M24 mock treatment 0.176 -0.00897 -0.28 0.184 -0.00381 -0.22 -0.3505 -0.9937 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N01 compound treatment 0.212 0.027 0.83 0.183 -0.00481 -0.28 0.3915 0.4467 1983651 ChemDiv2_000639 CCC1C(=Nc2cc(nn2C1=O)c3ccccc3)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N02 compound treatment 0.192 0.00703 0.22 0.191 0.00319 0.18 0.2833 0.9969 1276122 ChemDiv2_000640 CCOC(=O)CC1=CC(C)(CC(=O)OCC)C(C#N)(C#N)C(=C1C#N)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N03 compound treatment 0.141 -0.044 -1.35 0.148 -0.0398 -2.3 -2.582 -0.968 1240833 ChemDiv2_000641 Cc1c(O)ccc2c(cc(=O)oc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N04 compound treatment 0.189 0.00403 0.12 0.19 0.00219 0.13 0.1773 0.9999 1442551 ChemDiv2_000642 COc1ccccc1NC(=O)Cc2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N05 compound treatment 0.182 -0.00297 -0.09 0.186 -0.00181 -0.1 -0.1383 -0.9978 1595456 ChemDiv2_000643 CCC(CO)NCC(O)CN1c2ccccc2Sc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N06 compound treatment 0.177 -0.00797 -0.25 0.175 -0.0128 -0.74 -0.6963 -0.8936 1541639 ChemDiv2_000644 COc1cc(cc(OC)c1OC)C(O)c2nccn2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N07 compound treatment 0.187 0.00203 0.06 0.185 -0.00281 -0.16 -0.0704 -0.4055 1456586 ChemDiv2_000645 O=c1cc(NCc2ccccc2)[nH]c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N08 compound treatment 0.193 0.00803 0.25 0.185 -0.00281 -0.16 0.06 0.2032 1785996 ChemDiv2_000646 O=c1[nH]c(CN2CCOCC2)nc3c4ccccc4oc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N09 compound treatment 0.155 -0.03 -0.92 0.152 -0.0358 -2.07 -2.1141 -0.9337 1925970 ChemDiv2_000647 Brc1ccc(cc1)c2cccc(=O)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N10 compound treatment 0.2 0.015 0.46 0.203 0.0152 0.88 0.9474 0.9552 1642709 ChemDiv2_000648 Cc1c(Cl)cccc1c2ccc(o2)C(=O)Nc3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N11 compound treatment 0.198 0.013 0.4 0.185 -0.00281 -0.16 0.1688 0.3904 1646729 ChemDiv2_000649 CC1CCN(CC1)c2nc(cs2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N12 compound treatment 0.194 0.00903 0.28 0.196 0.00819 0.47 0.531 0.9677 1654426 ChemDiv2_000650 CC1(C)CC(CCO1)C(CC#N)c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N13 compound treatment 0.24 0.055 1.69 0.224 0.0362 2.09 2.675 0.9945 1362133 ChemDiv2_000651 CC(C)CN1C(=O)c2ccc(cc2C1=O)C(=O)Nc3cccc(OC(=O)C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N14 compound treatment 0.197 0.012 0.37 0.192 0.00419 0.24 0.4329 0.9789 1709554 ChemDiv2_000652 CC1CC2(C)Oc3ccccc3C4OCC1(COC(=O)C)C(C)C42 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N15 compound treatment 0.195 0.01 0.31 0.185 -0.00281 -0.16 0.1035 0.2971 1430972 ChemDiv2_000653 COC(=O)C1(O)CC(C)N(C)CC1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N16 compound treatment 0.197 0.012 0.37 0.189 0.00119 0.07 0.3104 0.8247 1373843 ChemDiv2_000654 C(Cc1ccc2OCOc2c1)NC3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N17 compound treatment 0.19 0.00503 0.15 0.191 0.00319 0.18 0.2398 0.9962 1983652 ChemDiv2_000655 Brc1cccc(c1)N2C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N18 compound treatment 0.202 0.017 0.52 0.198 0.0102 0.59 0.7867 0.9983 1546870 ChemDiv2_000656 CCC(=O)Nc1nonc1c2nc3ccccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N19 compound treatment 0.188 0.00303 0.09 0.19 0.00219 0.13 0.1555 0.9886 1267286 ChemDiv2_000657 COc1cccc(c1)C(=O)OC2CC(C)N(C)CC2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N20 compound treatment 0.171 -0.014 -0.43 0.167 -0.0208 -1.2 -1.1536 -0.9039 1983653 ChemDiv2_000658 Fc1ccc(cc1)C2C3C(=O)c4ccccc4C3=NC5=C2C(=O)CCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N21 compound treatment 0.193 0.00803 0.25 0.196 0.00819 0.47 0.5093 0.954 1937652 ChemDiv2_000659 Cc1sc(CO)c(Sc2ccccc2)c1C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N22 compound treatment 0.185 3.13E-5 0.0 0.188 1.94E-4 0.01 0.0086 0.7651 1787072 ChemDiv2_000660 O=C(CCc1ccccc1)N2CCC(C2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N23 mock treatment 0.18 -0.00497 -0.15 0.188 1.94E-4 0.01 -0.1001 -0.6536 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 N24 mock treatment 0.179 -0.00597 -0.18 0.175 -0.0128 -0.74 -0.6528 -0.8566 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O01 compound treatment 0.18 -0.00497 -0.15 0.196 0.00819 0.47 0.2266 0.4556 1565856 ChemDiv2_000661 COC(=O)Cn1c(=N)n(Cc2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O02 compound treatment 0.22 0.035 1.08 0.213 0.0252 1.46 1.7908 0.9891 1074589 ChemDiv2_000662 Cc1ccc(C)n1c2ccccc2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O03 compound treatment 0.187 0.00203 0.06 0.183 -0.00481 -0.28 -0.1521 -0.5346 1609733 ChemDiv2_000663 CC(=O)Nc1ccc(Cl)c(c1)c2nc3cc(Cl)ccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O04 compound treatment 0.187 0.00203 0.06 0.184 -0.00381 -0.22 -0.1113 -0.4869 1307147 ChemDiv2_000664 COCC(C)NCc1c(F)cccc1F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O05 compound treatment 0.193 0.00803 0.25 0.191 0.00319 0.18 0.3051 0.9897 1313382 ChemDiv2_000665 COc1cccc(OCC(=O)NCC(C)C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O06 compound treatment 0.195 0.01 0.31 0.197 0.00919 0.53 0.5936 0.9666 1268229 ChemDiv2_000666 CN1C(=O)C(C)(C)N(Cc2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O07 compound treatment 0.175 -0.00997 -0.31 0.173 -0.0148 -0.86 -0.8215 -0.9042 1726756 ChemDiv2_000667 Oc1cc(nn1CCC#N)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O08 compound treatment 0.187 0.00203 0.06 0.198 0.0102 0.59 0.4605 0.7778 1472736 ChemDiv2_000668 OC(=O)C1CCCCC1C(=O)N(Cc2ccccc2)Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O09 compound treatment 0.195 0.01 0.31 0.195 0.00719 0.42 0.5119 0.9893 1702515 ChemDiv2_000669 O=C1OC2(CCCCC2)C(=C1)NCC3CCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O10 compound treatment 0.194 0.00903 0.28 0.193 0.00519 0.3 0.4085 0.9993 1092196 ChemDiv2_000670 Cn1c(NCc2ccccc2)cc(=O)n(C)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O11 compound treatment 0.212 0.027 0.83 0.206 0.0182 1.05 1.3309 0.9933 1983654 ChemDiv2_000671 COC1(NS(=O)(=O)c2ccc(C)cc2)C(=CC(=O)C=C1C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O12 compound treatment 0.19 0.00503 0.15 0.19 0.00219 0.13 0.199 0.9951 1021573 ChemDiv2_000672 OC(=O)C(O)(C1CCCCC1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O13 compound treatment 0.181 -0.00397 -0.12 0.179 -0.00881 -0.51 -0.446 -0.8526 1983655 ChemDiv2_000673 NC(=O)c1cccc2/C(=N\O)/c3ccccc3-c21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O14 compound treatment 0.187 0.00203 0.06 0.187 -8.06E-4 -0.05 0.0112 0.1442 1663225 ChemDiv2_000674 Cc1ccc2[nH]c(nc2c1)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O15 compound treatment 0.188 0.00303 0.09 0.187 -8.06E-4 -0.05 0.033 0.3165 1363921 ChemDiv2_000675 OCC1N=C(OC1c2ccccc2)c3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O16 compound treatment 0.19 0.00503 0.15 0.191 0.00319 0.18 0.2398 0.9962 1186574 ChemDiv2_000676 COc1cccc(OC)c1C(=O)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O17 compound treatment 0.192 0.00703 0.22 0.199 0.0112 0.65 0.6101 0.8949 1694007 ChemDiv2_000677 O=S(CCc1ccncc1)Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O18 compound treatment 0.185 3.13E-5 0.0 0.205 0.0172 0.99 0.7029 0.7078 1983656 ChemDiv2_000678 OC(C#CCCN1CCCCC1)(c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O19 compound treatment 0.205 0.02 0.62 0.21 0.0222 1.28 1.342 0.9436 1983657 ChemDiv2_000679 O=C(Nc1nccs1)Oc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O20 compound treatment 0.191 0.00603 0.19 0.193 0.00519 0.3 0.3433 0.9733 1274649 ChemDiv2_000680 O=C(CCCN1C(=O)c2ccccc2C1=O)NCc3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O21 compound treatment 0.187 0.00203 0.06 0.194 0.00619 0.36 0.2971 0.8182 1688859 ChemDiv2_000681 OC(=O)Cn1nc2ccccc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O22 compound treatment 0.186 0.00103 0.03 0.189 0.00119 0.07 0.0712 0.9379 1566238 ChemDiv2_000682 CCN(CC)CCn1c(=N)n(CCO)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O23 mock treatment 0.183 -0.00197 -0.06 0.185 -0.00281 -0.16 -0.1574 -0.9098 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 O24 mock treatment 0.181 -0.00397 -0.12 0.186 -0.00181 -0.1 -0.1601 -0.997 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P01 compound treatment 0.199 0.014 0.43 0.234 0.0462 2.67 2.1918 0.8109 1458864 ChemDiv2_000683 CCOC(=O)CC1OC(=O)c2cc3C(CC(=O)OCC)OC(=O)c3cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P02 compound treatment 0.192 0.00703 0.22 0.213 0.0252 1.46 1.1819 0.8034 1156981 ChemDiv2_000684 COc1ccc(cc1)C2C(=C(N)OC3=C2CCCC3)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P03 compound treatment 0.189 0.00403 0.12 0.195 0.00719 0.42 0.3815 0.8798 1548351 ChemDiv2_000685 OC(=O)C1CCC(=O)N1C2c3ccccc3Oc4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P04 compound treatment 0.184 -9.69E-4 -0.03 0.187 -8.06E-4 -0.05 -0.054 -0.9767 1151267 ChemDiv2_000686 OC(=O)c1cccc(c1)S(=O)(=O)N2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P05 compound treatment 0.178 -0.00697 -0.21 0.177 -0.0108 -0.62 -0.5929 -0.8984 1925731 ChemDiv2_000687 CCN(CCN)c1ccc2c(=O)[nH][nH]c(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P06 compound treatment 0.187 0.00203 0.06 0.187 -8.06E-4 -0.05 0.0112 0.1442 1926080 ChemDiv2_000688 CSC1=NC(C)(C)CC21C=CC(=O)C=C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P07 compound treatment 0.186 0.00103 0.03 0.182 -0.00581 -0.34 -0.2147 -0.6374 1441445 ChemDiv2_000689 COc1ccccc1Nc2cc(=O)[nH]c(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P08 compound treatment 0.189 0.00403 0.12 0.185 -0.00281 -0.16 -0.027 -0.1321 1224852 ChemDiv2_000690 COCc1c(nnn1c2nonc2N)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P09 compound treatment 0.208 0.023 0.71 0.207 0.0192 1.11 1.2848 0.9766 1259077 ChemDiv2_000691 Nc1cccc2c(ccnc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P10 compound treatment 0.195 0.01 0.31 0.204 0.0162 0.94 0.8795 0.893 1301756 ChemDiv2_000692 CC(C)(C)NC(=O)Cn1c(=O)n(CC(=O)NC(C)(C)C)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P11 compound treatment 0.204 0.019 0.59 0.211 0.0232 1.34 1.3611 0.9311 1552282 ChemDiv2_000693 CC(Oc1cc(Cl)ccc1Cl)C(=O)N2CCc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P12 compound treatment 0.195 0.01 0.31 0.199 0.0112 0.65 0.6753 0.9427 1539828 ChemDiv2_000694 CCC1(C)CC(CC#N)(CCO1)c2ccccc2OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P13 compound treatment 0.187 0.00203 0.06 0.193 0.00519 0.3 0.2563 0.8364 1358124 ChemDiv2_000695 Cn1c(=O)n(C)c2nc(NCc3ccccc3)[nH]c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P14 compound treatment 0.191 0.00603 0.19 0.199 0.0112 0.65 0.5883 0.8747 1562227 ChemDiv2_000696 CC(=O)OCC1(COC(C2C1)c3ccccc3OC(=O)C)CC=C2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P15 compound treatment 0.188 0.00303 0.09 0.188 1.94E-4 0.01 0.0738 0.7863 1574696 ChemDiv2_000697 CC1CC(O)(C(C)CN1C)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P16 compound treatment 0.188 0.00303 0.09 0.182 -0.00581 -0.34 -0.1712 -0.4919 1210167 ChemDiv2_000698 COc1cccc(CNCc2ccccc2OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P17 compound treatment 0.186 0.00103 0.03 0.195 0.00719 0.42 0.3162 0.7589 1983658 ChemDiv2_000699 C/C(=C/CN1CCOCC1)/Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P18 compound treatment 0.206 0.021 0.65 0.207 0.0192 1.11 1.2413 0.9671 1587286 ChemDiv2_000700 O=C(Cc1ccccc1)Nc2ccc(Cc3ccncc3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P19 compound treatment 0.192 0.00703 0.22 0.189 0.00119 0.07 0.2017 0.8885 1158577 ChemDiv2_000701 CC1CN(C)C(C)CC1OC(=O)c2ccccc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P20 compound treatment 0.175 -0.00997 -0.31 0.18 -0.00781 -0.45 -0.5356 -0.9823 1983659 ChemDiv2_000702 Oc1ccc(Br)cc1C2C3C(=O)c4ccccc4C3=NC5=C2C(=O)CCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P21 compound treatment 0.176 -0.00897 -0.28 0.176 -0.0118 -0.68 -0.6772 -0.9207 1306783 ChemDiv2_000703 CN(C)Cc1cc(CCNC(=O)c2ccc(Cl)cc2)ccc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P22 compound treatment 0.189 0.00403 0.12 0.191 0.00319 0.18 0.2181 0.9813 1983660 ChemDiv2_000704 O=C(CCc1ccccc1)OCCN2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P23 mock treatment 0.188 0.00303 0.09 0.19 0.00219 0.13 0.1555 0.9886 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1370 P24 mock treatment 0.182 -0.00297 -0.09 0.211 0.0232 1.34 0.8827 0.6574 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A01 compound treatment 0.224 0.0359 1.1 0.235 0.0494 2.85 2.798 0.9145 1983661 ChemDiv2_000705 NCCNC(=O)c1ccc(/C=N/O)nc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A02 compound treatment 0.207 0.0189 0.58 0.225 0.0394 2.28 2.0199 0.8599 1983662 ChemDiv2_000706 CN(C)S(=O)(=O)N1CCc2ccccc2C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A03 compound treatment 0.187 -0.00112 -0.03 0.173 -0.0126 -0.73 -0.5388 -0.7399 1077728 ChemDiv2_000707 CC1(C)C2CCC1(C(=O)O)C(=O)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A04 compound treatment 0.205 0.0169 0.52 0.201 0.0154 0.89 0.9962 0.9671 1592536 ChemDiv2_000708 CC1(C)C2CCC1(CS(=O)(=O)Nc3ccc(Cl)cc3)C(=O)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A05 compound treatment 0.198 0.00988 0.3 0.213 0.0274 1.58 1.3341 0.8277 1359254 ChemDiv2_000709 OC(=O)CCCC(=O)Nc1ccc(cc1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A06 compound treatment 0.198 0.00988 0.3 0.2 0.0144 0.83 0.8031 0.9067 1190457 ChemDiv2_000710 OCC(NC(=O)c1cncc(Br)c1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A07 compound treatment 0.204 0.0159 0.49 0.199 0.0134 0.77 0.8928 0.9753 1983663 ChemDiv2_000711 Cc1ccc(cc1)S(=O)(=O)NCCSc2ncccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A08 compound treatment 0.202 0.0139 0.43 0.191 0.00541 0.31 0.5225 0.9882 1638925 ChemDiv2_000712 CC(C)CNC(=O)c1cccc(c1)C(=O)NCC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A09 compound treatment 0.198 0.00988 0.3 0.188 0.00241 0.14 0.313 0.9372 1983664 ChemDiv2_000713 Cc1cc(/C=N/O)c(C)n1c2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A10 compound treatment 0.197 0.00888 0.27 0.19 0.00441 0.25 0.373 0.9994 1983665 ChemDiv2_000714 OC(CCN1CCCCC1)(CC=C)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A11 compound treatment 0.17 -0.0181 -0.56 0.172 -0.0136 -0.79 -0.9494 -0.9859 1398663 ChemDiv2_000715 Cc1cc(C)n(CC(O)COc2ccccc2C(=O)Nc3ccccc3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A12 compound treatment 0.194 0.00588 0.18 0.191 0.00541 0.31 0.3486 0.9662 1739156 ChemDiv2_000716 CC(=O)N(Cc1ccco1)Cc2ccccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A13 compound treatment 0.199 0.0109 0.33 0.182 -0.00359 -0.21 0.0897 0.2279 1983666 ChemDiv2_000717 O=C(CSc1nnnn1c2ccccc2)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A14 compound treatment 0.179 -0.00912 -0.28 0.179 -0.00659 -0.38 -0.4677 -0.9887 1983667 ChemDiv2_000718 COC(=O)c1ccc(COc2ccc(/C=N\O)cc2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A15 compound treatment 0.189 8.75E-4 0.03 0.197 0.0114 0.66 0.4849 0.7354 1297651 ChemDiv2_000719 OC(=O)C1Cc2ccccc2CN1C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A16 compound treatment 0.172 -0.0161 -0.5 0.198 0.0124 0.72 0.156 0.179 1177379 ChemDiv2_000720 CCc1cc(=O)oc2cc(OCC(=O)OC)c(Cl)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A17 compound treatment 0.162 -0.0261 -0.8 0.171 -0.0146 -0.84 -1.1642 -0.9997 1522753 ChemDiv2_000721 COc1ccc(cc1)c2oc3ncn(CCCO)c(=N)c3c2c4ccc(OC)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A18 compound treatment 0.193 0.00488 0.15 0.194 0.00841 0.49 0.4493 0.8843 1160421 ChemDiv2_000722 N=c1nc(c2ccccc2)c(n[nH]1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A19 compound treatment 0.209 0.0209 0.64 0.211 0.0254 1.47 1.4916 0.9312 1983668 ChemDiv2_000723 CSc1ccc(cc1)c2ncnn2c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A20 compound treatment 0.229 0.0409 1.26 0.215 0.0294 1.7 2.0899 0.989 1587355 ChemDiv2_000724 CC(=C)C1CC=C(C)C(C1)OC(=O)c2ccccc2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A21 compound treatment 0.212 0.0239 0.73 0.201 0.0154 0.89 1.1484 0.9954 1983669 ChemDiv2_000725 COC(=O)c1sc(=S)n(c1C)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A22 compound treatment 0.188 -1.25E-4 0.0 0.19 0.00441 0.25 0.1772 0.6963 1983670 ChemDiv2_000726 CC1(C)CC(CC(=O)O)C(=O)O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A23 mock treatment 0.198 0.00988 0.3 0.186 4.06E-4 0.02 0.2313 0.7595 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 A24 mock treatment 0.164 -0.0241 -0.74 0.21 0.0244 1.41 0.4722 0.2964 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B01 compound treatment 0.233 0.0449 1.38 0.237 0.0514 2.97 3.0754 0.9393 1983671 ChemDiv2_000727 N=C1NC(=N)C(Cc2ccccc2)S1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B02 compound treatment 0.201 0.0129 0.4 0.192 0.00641 0.37 0.5416 0.9994 1931693 ChemDiv2_000728 Cc1nc(cs1)C2CC(=O)OC32CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B03 compound treatment 0.195 0.00688 0.21 0.187 0.00141 0.08 0.2069 0.9136 1232766 ChemDiv2_000729 Cc1sc(C(=O)NCCc2ccccc2)c3nc(C)n(CC(=O)NCCc4ccccc4)c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B04 compound treatment 0.194 0.00588 0.18 0.188 0.00241 0.14 0.226 0.9916 1983672 ChemDiv2_000730 C=CC[C@H]1CC=C[C@@H](N1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B05 compound treatment 0.198 0.00988 0.3 0.192 0.00641 0.37 0.4764 0.9952 1616425 ChemDiv2_000731 Cc1cc(C)c2c(O)n(nc2n1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B06 compound treatment 0.185 -0.00312 -0.1 0.186 4.06E-4 0.02 -0.0514 -0.5192 1122356 ChemDiv2_000732 Nc1c(C#N)c2nc(C#N)c(C#N)nc2n1CC3CCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B07 compound treatment 0.199 0.0109 0.33 0.186 4.06E-4 0.02 0.2531 0.7549 1273370 ChemDiv2_000733 OC1CC(NC2(CCCCC2)C1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B08 compound treatment 0.19 0.00188 0.06 0.191 0.00541 0.31 0.2616 0.8238 1535014 ChemDiv2_000734 COc1ccc(CCNC(=O)C2CCCNC2=O)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B09 compound treatment 0.186 -0.00212 -0.07 0.208 0.0224 1.29 0.8689 0.6705 1983673 ChemDiv2_000735 CCOC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B10 compound treatment 0.193 0.00488 0.15 0.198 0.0124 0.72 0.6127 0.8369 1701072 ChemDiv2_000736 OC(=O)CCCC(=O)N1CCc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B11 compound treatment 0.199 0.0109 0.33 0.192 0.00641 0.37 0.4981 0.9987 1565162 ChemDiv2_000737 OC(=O)CCC(=O)Nc1ccc(cc1)C(=O)OC2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B12 compound treatment 0.185 -0.00312 -0.1 0.191 0.00541 0.31 0.1528 0.4678 1279880 ChemDiv2_000738 CC1CCc2ccccc2N1S(=O)(=O)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B13 compound treatment 0.18 -0.00812 -0.25 0.169 -0.0166 -0.96 -0.8544 -0.8626 1943131 ChemDiv2_000739 NC1=C(C#N)C2=CCSCC2C(c3cccnc3)C1(C#N)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B14 compound treatment 0.192 0.00388 0.12 0.195 0.00941 0.54 0.4684 0.8422 1983674 ChemDiv2_000740 N#CCCN1CCn2c1nc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B15 compound treatment 0.181 -0.00712 -0.22 0.177 -0.00859 -0.5 -0.5059 -0.9324 1271867 ChemDiv2_000741 OCCc1ccc(o1)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B16 compound treatment 0.192 0.00388 0.12 0.186 4.06E-4 0.02 0.1009 0.8304 1870756 ChemDiv2_000742 CCOc1ccc(cc1)C2C3=C(NC4=C2C(=O)CCC4)c5ccccc5C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B17 compound treatment 0.195 0.00688 0.21 0.198 0.0124 0.72 0.6562 0.8783 1983675 ChemDiv2_000743 COC(=O)c1ccc(CSc2nnc(c3ccncc3)n2Cc4ccccc4)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B18 compound treatment 0.188 -1.25E-4 0.0 0.183 -0.00259 -0.15 -0.1087 -0.725 1579582 ChemDiv2_000744 COC(=O)c1c(F)c(F)c(NCCO)c(F)c1F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B19 compound treatment 0.188 -1.25E-4 0.0 0.184 -0.00159 -0.09 -0.0678 -0.736 1313113 ChemDiv2_000745 CCOC(=O)c1ccc(o1)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B20 compound treatment 0.198 0.00988 0.3 0.185 -5.94E-4 -0.03 0.1905 0.6233 1983676 ChemDiv2_000746 O=C(CSc1nc(cc(=O)[nH]1)c2ccccc2)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B21 compound treatment 0.184 -0.00412 -0.13 0.184 -0.00159 -0.09 -0.1548 -0.9876 1983677 ChemDiv2_000747 CCOC(=O)C1C(/C=C/c2ccccc2)N=C(O)N=C1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B22 compound treatment 0.188 -1.25E-4 0.0 0.189 0.00341 0.2 0.1364 0.6932 1170079 ChemDiv2_000748 CC(=O)Oc1ccccc1C(=O)OCC(=O)c2ccc(OCc3ccccc3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B23 mock treatment 0.189 8.75E-4 0.03 0.185 -5.94E-4 -0.03 -0.0052 -0.1198 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 B24 mock treatment 0.203 0.0149 0.46 0.192 0.00641 0.37 0.5851 0.9945 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C01 compound treatment 0.21 0.0219 0.67 0.211 0.0254 1.47 1.5134 0.9375 1147534 ChemDiv2_000749 Cc1ccc(NC(=O)C2C(C3c4ccccc4C2c5ccccc35)C(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C02 compound treatment 0.184 -0.00412 -0.13 0.179 -0.00659 -0.38 -0.359 -0.8943 1983678 ChemDiv2_000750 CN(C)S(=O)(=O)n1cnc2cc(C)c(C)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C03 compound treatment 0.18 -0.00812 -0.25 0.177 -0.00859 -0.5 -0.5277 -0.9495 1983679 ChemDiv2_000751 c1nc2ncn3c(csc3c2n1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C04 compound treatment 0.178 -0.0101 -0.31 0.173 -0.0126 -0.73 -0.7345 -0.9283 1588077 ChemDiv2_000752 Nc1ncnc2n(Cc3ccccc3)c4nc5ccccc5nc4c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C05 compound treatment 0.157 -0.0311 -0.96 0.151 -0.0346 -2.0 -2.0898 -0.9432 1096253 ChemDiv2_000753 COc1cc2CCN(C)C3Cc4cccc(OC)c4-c(c1O)c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C06 compound treatment 0.174 -0.0141 -0.43 0.178 -0.00759 -0.44 -0.6173 -1.0 1983680 ChemDiv2_000754 CC1CN(C(O1)c2ccccc2)C(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C07 compound treatment 0.177 -0.0111 -0.34 0.173 -0.0126 -0.73 -0.7563 -0.9408 1267157 ChemDiv2_000755 CCn1c(C)nc2cc(ccc12)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C08 compound treatment 0.182 -0.00612 -0.19 0.184 -0.00159 -0.09 -0.1983 -0.9458 1983681 ChemDiv2_000756 Cc1ccc(cc1)S(=O)(=O)NCCCn2ccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C09 compound treatment 0.179 -0.00912 -0.28 0.179 -0.00659 -0.38 -0.4677 -0.9887 1479989 ChemDiv2_000757 COc1ccc(CC(=O)NCc2ccco2)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C10 compound treatment 0.178 -0.0101 -0.31 0.184 -0.00159 -0.09 -0.2853 -0.8786 1983682 ChemDiv2_000758 Cc1cccc(c1)C(O)(CCN2CCCCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C11 compound treatment 0.173 -0.0151 -0.47 0.172 -0.0136 -0.79 -0.8841 -0.9688 1983683 ChemDiv2_000759 Cc1nccn1CC(O)COc2ccccc2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C12 compound treatment 0.179 -0.00912 -0.28 0.173 -0.0126 -0.73 -0.7128 -0.9142 1983684 ChemDiv2_000760 Cc1cc(C)n(CC(O)c2ccccc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C13 compound treatment 0.205 0.0169 0.52 0.204 0.0184 1.06 1.1187 0.9456 1535678 ChemDiv2_000761 CC1CN(Cc2cc(O)c(CN3CC(C)OC(C)C3)cc2O)CC(C)O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C14 compound treatment 0.177 -0.0111 -0.34 0.181 -0.00459 -0.27 -0.4296 -0.9921 1983685 ChemDiv2_000762 COC(=O)CCc1c(C)nn(c1C)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C15 compound treatment 0.177 -0.0111 -0.34 0.176 -0.00959 -0.55 -0.6338 -0.9732 1983686 ChemDiv2_000763 CCOC(=O)C1=C(C)NC(=NC1C)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C16 compound treatment 0.195 0.00688 0.21 0.198 0.0124 0.72 0.6562 0.8783 1536518 ChemDiv2_000764 Clc1cc2c3CCCc3c(=O)oc2cc1OCC(=O)OCC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C17 compound treatment 0.179 -0.00912 -0.28 0.176 -0.00959 -0.55 -0.5903 -0.9503 1384387 ChemDiv2_000765 CCCCn1cnc2sc3CCCCc3c2c1=N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C18 compound treatment 0.131 -0.0571 -1.76 0.132 -0.0536 -3.1 -3.4312 -0.964 1983687 ChemDiv2_000766 CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C19 compound treatment 0.177 -0.0111 -0.34 0.18 -0.00559 -0.32 -0.4704 -0.9996 1983688 ChemDiv2_000767 Cc1ccsc1c2ncnn2c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C20 compound treatment 0.177 -0.0111 -0.34 0.179 -0.00659 -0.38 -0.5112 -0.9986 1983689 ChemDiv2_000768 C1C=CC2C1C3CC2C4N=NN(C34)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C21 compound treatment 0.181 -0.00712 -0.22 0.182 -0.00359 -0.21 -0.3017 -0.9996 1983690 ChemDiv2_000769 CCC1CC(CSC(=N)N)OC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C22 compound treatment 0.174 -0.0141 -0.43 0.172 -0.0136 -0.79 -0.8624 -0.961 1220405 ChemDiv2_000770 CN1C(=O)CCC1(C(=O)O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C23 mock treatment 0.182 -0.00612 -0.19 0.176 -0.00959 -0.55 -0.525 -0.8971 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 C24 mock treatment 0.179 -0.00912 -0.28 0.184 -0.00159 -0.09 -0.2635 -0.8923 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D01 compound treatment 0.189 8.75E-4 0.03 0.199 0.0134 0.77 0.5666 0.7312 1192052 ChemDiv2_000771 CC(=O)Nc1cccc(c1)c2cnc3ccccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D02 compound treatment 0.188 -1.25E-4 0.0 0.19 0.00441 0.25 0.1772 0.6963 1658641 ChemDiv2_000772 COc1ccc(cc1)c2csc(Nc3ncccn3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D03 compound treatment 0.178 -0.0101 -0.31 0.185 -5.94E-4 -0.03 -0.2444 -0.7803 1678323 ChemDiv2_000773 CCN(CC)CCn1c2ccccc2c3cnc(N)c(C#N)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D04 compound treatment 0.183 -0.00512 -0.16 0.192 0.00641 0.37 0.1502 0.3734 1983691 ChemDiv2_000774 CC(=O)Nc1cc(Br)c2OCCOc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D05 compound treatment 0.175 -0.0131 -0.4 0.179 -0.00659 -0.38 -0.5547 -0.9996 1232128 ChemDiv2_000775 COc1cc(Cl)ccc1S(=O)(=O)n2nnc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D06 compound treatment 0.203 0.0149 0.46 0.202 0.0164 0.95 0.9935 0.9442 1310163 ChemDiv2_000776 COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D07 compound treatment 0.189 8.75E-4 0.03 0.189 0.00341 0.2 0.1581 0.7964 1505119 ChemDiv2_000777 O=C1CC(CC(=C1)NCc2ccc3OCOc3c2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D08 compound treatment 0.187 -0.00112 -0.03 0.181 -0.00459 -0.27 -0.2121 -0.7926 1220280 ChemDiv2_000778 CC(=O)NC(C(SCc1ccccc1)c2c[nH]c3ccccc23)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D09 compound treatment 0.18 -0.00812 -0.25 0.19 0.00441 0.25 0.0033 0.0092 1983692 ChemDiv2_000779 CCN(CC)CCSc1nnnn1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D10 compound treatment 0.187 -0.00112 -0.03 0.189 0.00341 0.2 0.1147 0.5739 1983693 ChemDiv2_000780 CC1=CCC2(C(C1)c3ccccc3)C(=O)OC(C)(C)OC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D11 compound treatment 0.188 -1.25E-4 0.0 0.19 0.00441 0.25 0.1772 0.6963 1589955 ChemDiv2_000781 CN1C2CCC1CC(C2)OC(=O)C(c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D12 compound treatment 0.183 -0.00512 -0.16 0.185 -5.94E-4 -0.03 -0.1357 -0.8413 1126189 ChemDiv2_000782 Cc1ccc(nn1)N2CCN(CC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D13 compound treatment 0.179 -0.00912 -0.28 0.165 -0.0206 -1.19 -1.0395 -0.8506 1983694 ChemDiv2_000783 Fc1cccc(c1)C(=O)OCCCc2nc3ccccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D14 compound treatment 0.188 -1.25E-4 0.0 0.194 0.00841 0.49 0.3406 0.7015 1261229 ChemDiv2_000784 CC(C)OCC(O)CNc1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D15 compound treatment 0.183 -0.00512 -0.16 0.189 0.00341 0.2 0.0277 0.1097 1295257 ChemDiv2_000785 N#Cc1c(Sc2ccccc2)ncc3cc4ccccc4nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D16 compound treatment 0.183 -0.00512 -0.16 0.183 -0.00259 -0.15 -0.2174 -0.9997 1983695 ChemDiv2_000786 CC1(C)C2CCC1(C)C(C2)OC(=O)CSc3nc(N)cc(=O)[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D17 compound treatment 0.199 0.0109 0.33 0.198 0.0124 0.72 0.7432 0.9398 1983696 ChemDiv2_000787 Brc1cccc(c1)c2n[nH]c(=S)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D18 compound treatment 0.183 -0.00512 -0.16 0.181 -0.00459 -0.27 -0.2991 -0.9691 1983697 ChemDiv2_000788 COC(=O)CSc1cccc2cccnc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D19 compound treatment 0.199 0.0109 0.33 0.193 0.00741 0.43 0.539 0.9926 1534969 ChemDiv2_000789 CCCOc1ccc(cc1)S(=O)(=O)n2cc(Br)c(=O)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D20 compound treatment 0.183 -0.00512 -0.16 0.177 -0.00859 -0.5 -0.4624 -0.8879 1983698 ChemDiv2_000790 CCn1c(CSc2nc(C)cc(=O)[nH]2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D21 compound treatment 0.177 -0.0111 -0.34 0.176 -0.00959 -0.55 -0.6338 -0.9732 1983699 ChemDiv2_000791 CCOC(=O)CSc1n[nH]c2nc3sc4COC(C)(C)Cc4c3c(=O)n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D22 compound treatment 0.18 -0.00812 -0.25 0.177 -0.00859 -0.5 -0.5277 -0.9495 1070947 ChemDiv2_000792 COc1ccc(C(=O)CCC(=O)O)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D23 mock treatment 0.184 -0.00412 -0.13 0.187 0.00141 0.08 -0.0323 -0.2142 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 D24 mock treatment 0.187 -0.00112 -0.03 0.187 0.00141 0.08 0.033 0.3734 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E01 compound treatment 0.192 0.00388 0.12 0.202 0.0164 0.95 0.7543 0.7898 1210324 ChemDiv2_000793 CCOC(=O)c1[nH]nc(C(=O)c2ccccc2)c1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E02 compound treatment 0.185 -0.00312 -0.1 0.188 0.00241 0.14 0.0303 0.1794 1734930 ChemDiv2_000794 CN(C)S(=O)(=O)NCc1ccc2OCOc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E03 compound treatment 0.193 0.00488 0.15 0.181 -0.00459 -0.27 -0.0816 -0.2678 1683154 ChemDiv2_000795 COc1ccc(CC(C(=O)O)C(=O)O)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E04 compound treatment 0.185 -0.00312 -0.1 0.181 -0.00459 -0.27 -0.2556 -0.9057 1203029 ChemDiv2_000796 OC(=O)CC(c1ccco1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E05 compound treatment 0.229 0.0409 1.26 0.238 0.0524 3.03 3.0293 0.9242 1939753 ChemDiv2_000797 Cc1nn(c(N2CCCCC2)c1/C=N/O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E06 compound treatment 0.188 -1.25E-4 0.0 0.184 -0.00159 -0.09 -0.0678 -0.736 1983700 ChemDiv2_000798 Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E07 compound treatment 0.186 -0.00212 -0.07 0.18 -0.00559 -0.32 -0.2747 -0.8333 1543124 ChemDiv2_000799 CCCn1nnc2c(=O)oc3ccccc3c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E08 compound treatment 0.19 0.00188 0.06 0.177 -0.00859 -0.5 -0.3102 -0.6208 1398904 ChemDiv2_000800 CS(=O)(=O)N(Cc1ccccc1)c2ccccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E09 compound treatment 0.193 0.00488 0.15 0.196 0.0104 0.6 0.531 0.8572 1282418 ChemDiv2_000801 COc1ccc(cc1)C2CC(=O)C=C(C2)NCC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E10 compound treatment 0.188 -1.25E-4 0.0 0.19 0.00441 0.25 0.1772 0.6963 1983701 ChemDiv2_000802 Cc1ccc(cc1)C(O)(CCN2CCCCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E11 compound treatment 0.187 -0.00112 -0.03 0.191 0.00541 0.31 0.1963 0.6249 1787059 ChemDiv2_000803 C(N1CCCC(C1)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E12 compound treatment 0.185 -0.00312 -0.1 0.184 -0.00159 -0.09 -0.1331 -0.9998 1983702 ChemDiv2_000804 CC(=O)OC(Cn1nc(C)cc1C)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E13 compound treatment 0.177 -0.0111 -0.34 0.17 -0.0156 -0.9 -0.8788 -0.9121 809283 ChemDiv2_000805 NC(=O)c1cnn(c1N)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E14 compound treatment 0.189 8.75E-4 0.03 0.192 0.00641 0.37 0.2807 0.7565 1215804 ChemDiv2_000806 Oc1ccc(cc1)C(=O)OCCN2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E15 compound treatment 0.178 -0.0101 -0.31 0.176 -0.00959 -0.55 -0.612 -0.9628 1336285 ChemDiv2_000807 COc1cc(ccc1O)C(C#N)N2CCCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E16 compound treatment 0.19 0.00188 0.06 0.192 0.00641 0.37 0.3024 0.8076 1214922 ChemDiv2_000808 CCc1cc2c3CCCCc3c(=O)oc2cc1OCC(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E17 compound treatment 0.183 -0.00512 -0.16 0.183 -0.00259 -0.15 -0.2174 -0.9997 1315836 ChemDiv2_000809 N=c1n(Cc2ccccc2)cnc3sc4CCCCc4c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E18 compound treatment 0.184 -0.00412 -0.13 0.18 -0.00559 -0.32 -0.3182 -0.9166 1983703 ChemDiv2_000810 Fc1c(F)c(F)c(c2nc3C(=O)c4ccccc4C(=O)c3[nH]2)c(F)c1F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E19 compound treatment 0.188 -1.25E-4 0.0 0.187 0.00141 0.08 0.0547 0.6729 1277974 ChemDiv2_000811 CN(C)c1ccc(cc1)c2ncnn2c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E20 compound treatment 0.177 -0.0111 -0.34 0.179 -0.00659 -0.38 -0.5112 -0.9986 1983704 ChemDiv2_000812 Clc1c(sc2ccccc12)c3nnc(SCC(=O)NCCCN4CCOCC4)n3CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E21 compound treatment 0.185 -0.00312 -0.1 0.186 4.06E-4 0.02 -0.0514 -0.5192 1589695 ChemDiv2_000813 Cc1ccc(CNCc2ccc3OCOc3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E22 compound treatment 0.181 -0.00712 -0.22 0.181 -0.00459 -0.27 -0.3426 -0.9955 1019828 ChemDiv2_000814 OC(=O)C1CC(=O)OC21CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E23 mock treatment 0.182 -0.00612 -0.19 0.18 -0.00559 -0.32 -0.3617 -0.967 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 E24 mock treatment 0.197 0.00888 0.27 0.192 0.00641 0.37 0.4546 0.9888 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F01 compound treatment 0.179 -0.00912 -0.28 0.188 0.00241 0.14 -0.1002 -0.3198 1983705 ChemDiv2_000815 CCCCn1c(nc2ccccc12)c3nonc3N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F02 compound treatment 0.188 -1.25E-4 0.0 0.189 0.00341 0.2 0.1364 0.6932 1134453 ChemDiv2_000816 C(Nc1nc(cs1)c2ccccc2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F03 compound treatment 0.187 -0.00112 -0.03 0.185 -5.94E-4 -0.03 -0.0487 -1.0 1713119 ChemDiv2_000817 COc1c(CO)cc(CO)cc(CO)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F04 compound treatment 0.19 0.00188 0.06 0.188 0.00241 0.14 0.1391 0.9241 1118616 ChemDiv2_000818 CCC(=O)N(Cc1ccc(OC)c(OC)c1)C2CC(C)N(C)CC2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F05 compound treatment 0.19 0.00188 0.06 0.207 0.0214 1.24 0.9151 0.7393 1331232 ChemDiv2_000819 CC(=O)Nc1cccc(c1)c2nc3cc(Cl)cc(Cl)c3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F06 compound treatment 0.19 0.00188 0.06 0.195 0.00941 0.54 0.4249 0.7778 1264276 ChemDiv2_000820 COC(=O)c1ccc2[nH]c3CCCCc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F07 compound treatment 0.185 -0.00312 -0.1 0.186 4.06E-4 0.02 -0.0514 -0.5192 1983706 ChemDiv2_000821 CCOC(=O)Cn1cc(Br)c(=O)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F08 compound treatment 0.189 8.75E-4 0.03 0.186 4.06E-4 0.02 0.0356 0.9977 1662314 ChemDiv2_000822 COC(=O)c1ncn2CC(COc3ccccc3)OC(=O)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F09 compound treatment 0.198 0.00988 0.3 0.21 0.0244 1.41 1.2116 0.8402 1983707 ChemDiv2_000823 C1CCN(C1)c2nncc(n2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F10 compound treatment 0.185 -0.00312 -0.1 0.185 -5.94E-4 -0.03 -0.0922 -0.9036 1235523 ChemDiv2_000824 COc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F11 compound treatment 0.19 0.00188 0.06 0.195 0.00941 0.54 0.4249 0.7778 1788176 ChemDiv2_000825 CCOc1ccc(cc1)C(=O)OC2CCCN(C)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F12 compound treatment 0.218 0.0299 0.92 0.215 0.0294 1.7 1.8507 0.9584 1275009 ChemDiv2_000826 OC(=O)Cc1cc(=O)oc2c1ccc3ccccc32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F13 compound treatment 0.187 -0.00112 -0.03 0.175 -0.0106 -0.61 -0.4571 -0.7459 1447622 ChemDiv2_000827 CCOC(=O)C1(CNC(=O)C2(CNC1=O)C(=O)OCC)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F14 compound treatment 0.187 -0.00112 -0.03 0.186 4.06E-4 0.02 -0.0079 -0.1883 1070453 ChemDiv2_000828 CC(=O)N1CSCC1C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F15 compound treatment 0.213 0.0249 0.77 0.214 0.0284 1.64 1.7011 0.9397 1156018 ChemDiv2_000829 Cc1ccc(OCCn2c(SCCO)nc3c(N)ncnc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F16 compound treatment 0.202 0.0139 0.43 0.203 0.0174 1.01 1.0126 0.9272 1174651 ChemDiv2_000830 CCOC(=O)C(CC)n1cnc2sc3CCCc3c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F17 compound treatment 0.207 0.0189 0.58 0.218 0.0324 1.87 1.734 0.8848 1983708 ChemDiv2_000831 Nc1ccc2nc(sc2c1)c3ccccc3Br 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F18 compound treatment 0.188 -1.25E-4 0.0 0.197 0.0114 0.66 0.4631 0.703 1983709 ChemDiv2_000832 N/C(=N\O)/CCn1nnc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F19 compound treatment 0.214 0.0259 0.8 0.209 0.0234 1.35 1.5187 0.9681 1983710 ChemDiv2_000833 COc1ccc(cc1)C(=O)CCC(=O)Nc2ccccc2F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F20 compound treatment 0.184 -0.00412 -0.13 0.184 -0.00159 -0.09 -0.1548 -0.9876 1176071 ChemDiv2_000834 Cc1cc(=O)oc2cc(OCC(=O)NCC3CCCO3)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F21 compound treatment 0.195 0.00688 0.21 0.191 0.00541 0.31 0.3703 0.982 1983711 ChemDiv2_000835 CC/1C(NC(C\C1=N/O)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F22 compound treatment 0.185 -0.00312 -0.1 0.188 0.00241 0.14 0.0303 0.1794 1164122 ChemDiv2_000836 CCOC(=CNc1ccc2nsnc2c1)OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F23 mock treatment 0.188 -1.25E-4 0.0 0.184 -0.00159 -0.09 -0.0678 -0.736 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 F24 mock treatment 0.195 0.00688 0.21 0.19 0.00441 0.25 0.3295 0.9958 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G01 compound treatment 0.182 -0.00612 -0.19 0.171 -0.0146 -0.84 -0.7292 -0.8443 1621879 ChemDiv2_000837 CC(=O)Nc1ccc(cc1)c2nnc(c3ccccc3)c(n2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G02 compound treatment 0.184 -0.00412 -0.13 0.195 0.00941 0.54 0.2945 0.5278 1491285 ChemDiv2_000838 Cc1ccc(cc1S(=O)(=O)N)c2n[nH]c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G03 compound treatment 0.172 -0.0161 -0.5 0.154 -0.0316 -1.82 -1.641 -0.8678 1983712 ChemDiv2_000839 COc1cc(/C=C\C(=N\O)\C)ccc1OCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G04 compound treatment 0.178 -0.0101 -0.31 0.178 -0.00759 -0.44 -0.5303 -0.9859 1612459 ChemDiv2_000840 NCCC(c1ccco1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G05 compound treatment 0.184 -0.00412 -0.13 0.189 0.00341 0.2 0.0494 0.2111 1352323 ChemDiv2_000841 Nc1ccc(Oc2cccc3cccnc23)c(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G06 compound treatment 0.187 -0.00112 -0.03 0.191 0.00541 0.31 0.1963 0.6249 1004426 ChemDiv2_000842 COc1ccc(C)c(CN(C)C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G07 compound treatment 0.183 -0.00512 -0.16 0.187 0.00141 0.08 -0.054 -0.3046 1231663 ChemDiv2_000843 O=c1oc2ccccc2c3n(CCN4CCOCC4)cnc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G08 compound treatment 0.176 -0.0121 -0.37 0.173 -0.0126 -0.73 -0.778 -0.9518 1412885 ChemDiv2_000844 CC1CN(CC(C)O1)S(=O)(=O)c2c(C)cc(C)cc2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G09 compound treatment 0.183 -0.00512 -0.16 0.185 -5.94E-4 -0.03 -0.1357 -0.8413 1224421 ChemDiv2_000845 CC1(C)CC(=O)C(C(=O)C1)C2(O)C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G10 compound treatment 0.186 -0.00212 -0.07 0.186 4.06E-4 0.02 -0.0296 -0.4266 1983713 ChemDiv2_000846 COc1ccccc1C(O)(CCN2CCCCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G11 compound treatment 0.181 -0.00712 -0.22 0.178 -0.00759 -0.44 -0.4651 -0.9486 1924192 ChemDiv2_000847 CC(=O)N1CC(CC1=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G12 compound treatment 0.184 -0.00412 -0.13 0.192 0.00641 0.37 0.1719 0.4396 1291433 ChemDiv2_000848 CC(=O)OC(COc1ccccc1)Cn2nc(C)cc2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G13 compound treatment 0.173 -0.0151 -0.47 0.169 -0.0166 -0.96 -1.0066 -0.9449 1336923 ChemDiv2_000849 COc1ccc2N(CCN(C)C)c3ccccc3Sc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G14 compound treatment 0.213 0.0249 0.77 0.22 0.0344 1.99 1.9462 0.9139 1389604 ChemDiv2_000850 CCCOc1cccc(c1)C(=O)Nc2ccc(Cc3ccncc3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G15 compound treatment 0.177 -0.0111 -0.34 0.18 -0.00559 -0.32 -0.4704 -0.9996 1044584 ChemDiv2_000851 CC(C)Oc1ccc(Cl)nn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G16 compound treatment 0.188 -1.25E-4 0.0 0.185 -5.94E-4 -0.03 -0.027 -0.7815 1678711 ChemDiv2_000852 CCCOc1cccc(CN2CCCCC2c3cccnc3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G17 compound treatment 0.183 -0.00512 -0.16 0.183 -0.00259 -0.15 -0.2174 -0.9997 1186631 ChemDiv2_000853 OCCn1cnc2sc3CCCCc3c2c1=N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G18 compound treatment 0.152 -0.0361 -1.11 0.157 -0.0286 -1.65 -1.9534 -0.9814 1983714 ChemDiv2_000854 c1coc(c1)c2nc3cccc4cccc([nH]2)c43 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G19 compound treatment 0.177 -0.0111 -0.34 0.17 -0.0156 -0.9 -0.8788 -0.9121 1948410 ChemDiv2_000855 COC(=O)c1ccc(cc1)n2ncnc2c3cccc(Br)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G20 compound treatment 0.19 0.00188 0.06 0.184 -0.00159 -0.09 -0.0243 -0.2239 1423009 ChemDiv2_000856 Cn1c(=O)n(C)c2[nH]c(=N)c(nc2c1=O)c3nc4ccccc4[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G21 compound treatment 0.176 -0.0121 -0.37 0.178 -0.00759 -0.44 -0.5738 -0.9967 1983715 ChemDiv2_000857 CC(C)N1CCN(Cc2ccccc2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G22 compound treatment 0.181 -0.00712 -0.22 0.181 -0.00459 -0.27 -0.3426 -0.9955 1256411 ChemDiv2_000858 CCNCC1OCCc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G23 mock treatment 0.181 -0.00712 -0.22 0.191 0.00541 0.31 0.0659 0.1726 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 G24 mock treatment 0.189 8.75E-4 0.03 0.181 -0.00459 -0.27 -0.1686 -0.6321 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H01 compound treatment 0.203 0.0149 0.46 0.19 0.00441 0.25 0.5034 0.9617 1692288 ChemDiv2_000859 Cc1ccccc1C(=O)NCC2CCCN3CCCCC23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H02 compound treatment 0.184 -0.00412 -0.13 0.186 4.06E-4 0.02 -0.0731 -0.5667 1259144 ChemDiv2_000860 CC(=O)NC(O)C(=O)c1cccs1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H03 compound treatment 0.186 -0.00212 -0.07 0.184 -0.00159 -0.09 -0.1113 -0.9859 1983716 ChemDiv2_000861 CC(C)Oc1ccc(CSC(=N)N)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H04 compound treatment 0.179 -0.00912 -0.28 0.182 -0.00359 -0.21 -0.3452 -0.989 1045031 ChemDiv2_000862 CN1C2CCC1CC(C2)OC(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H05 compound treatment 0.183 -0.00512 -0.16 0.181 -0.00459 -0.27 -0.2991 -0.9691 1983717 ChemDiv2_000863 CC(C)Sc1nc(=O)cc(C)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H06 compound treatment 0.202 0.0139 0.43 0.21 0.0244 1.41 1.2985 0.8816 1532798 ChemDiv2_000864 COc1cc(Cl)ccc1S(=O)(=O)N2CCCN(CC2)S(=O)(=O)c3ccc(Cl)cc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H07 compound treatment 0.188 -1.25E-4 0.0 0.195 0.00941 0.54 0.3815 0.7021 1983718 ChemDiv2_000865 O=C(COc1ccccc1)Nc2cccc(c2)c3nnc(o3)c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H08 compound treatment 0.163 -0.0251 -0.77 0.164 -0.0216 -1.25 -1.4283 -0.9735 1913198 ChemDiv2_000866 CCOC(=O)/C(=N/O)/C(=O)c1c[nH]c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H09 compound treatment 0.176 -0.0121 -0.37 0.185 -5.94E-4 -0.03 -0.2879 -0.7689 1137677 ChemDiv2_000867 COc1ccc(cc1)C(=O)c2coc3ccc(OC(=O)C)cc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H10 compound treatment 0.193 0.00488 0.15 0.186 4.06E-4 0.02 0.1226 0.8079 1137038 ChemDiv2_000868 Cc1ccc(OCC(=O)NCCO)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H11 compound treatment 0.182 -0.00612 -0.19 0.174 -0.0116 -0.67 -0.6067 -0.8722 1788180 ChemDiv2_000869 CC(CN1CCOCC1)OC(=O)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H12 compound treatment 0.182 -0.00612 -0.19 0.193 0.00741 0.43 0.1693 0.3622 1569750 ChemDiv2_000870 Cc1cc(C)n(n1)C(=O)C2CCCN2S(=O)(=O)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H13 compound treatment 0.186 -0.00212 -0.07 0.179 -0.00659 -0.38 -0.3155 -0.8165 1983719 ChemDiv2_000871 CCCN1CCCc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H14 compound treatment 0.195 0.00688 0.21 0.197 0.0114 0.66 0.6154 0.8894 1316010 ChemDiv2_000872 CCCc1nc(N2CCCC2)c(C#N)c3CCCCc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H15 compound treatment 0.187 -0.00112 -0.03 0.182 -0.00359 -0.21 -0.1712 -0.8137 1983720 ChemDiv2_000873 CCCOc1ccc(Cc2nnn(CC(=O)O)n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H16 compound treatment 0.179 -0.00912 -0.28 0.18 -0.00559 -0.32 -0.4269 -0.9975 1983721 ChemDiv2_000874 Clc1nsc(c1C#N)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H17 compound treatment 0.18 -0.00812 -0.25 0.19 0.00441 0.25 0.0033 0.0092 1983722 ChemDiv2_000875 COc1ccc(cc1)C2(CNC(=O)c3ccccc3)CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H18 compound treatment 0.185 -0.00312 -0.1 0.188 0.00241 0.14 0.0303 0.1794 1726157 ChemDiv2_000876 O=C(N1CCCOC1c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H19 compound treatment 0.191 0.00288 0.09 0.19 0.00441 0.25 0.2425 0.9 1540186 ChemDiv2_000877 CC1C(NC(C(C)C1=NO)c2ccc(C)cc2)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H20 compound treatment 0.183 -0.00512 -0.16 0.182 -0.00359 -0.21 -0.2582 -0.9908 1983723 ChemDiv2_000878 CC(Oc1ccc(Cl)cc1)C(=O)NCCCn2ccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H21 compound treatment 0.181 -0.00712 -0.22 0.185 -5.94E-4 -0.03 -0.1792 -0.8079 1935271 ChemDiv2_000879 CC(C)C/1C(NC(C\C1=N/O)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H22 compound treatment 0.189 8.75E-4 0.03 0.187 0.00141 0.08 0.0765 0.8936 1983724 ChemDiv2_000880 Clc1ccc(cc1)c2csc3ncnc(n4ccnc4)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H23 mock treatment 0.186 -0.00212 -0.07 0.186 4.06E-4 0.02 -0.0296 -0.4266 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 H24 mock treatment 0.186 -0.00212 -0.07 0.182 -0.00359 -0.21 -0.193 -0.8868 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I01 compound treatment 0.191 0.00288 0.09 0.172 -0.0136 -0.79 -0.4927 -0.6235 1735076 ChemDiv2_000881 CCOC(=O)c1ccc(NC2=CC(=O)CC(C2)c3ccco3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I02 compound treatment 0.175 -0.0131 -0.4 0.176 -0.00959 -0.55 -0.6773 -0.9879 1298201 ChemDiv2_000882 Fc1ccc(NS(=O)(=O)c2ccc(cc2)N3C(=O)c4ccccc4C3=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I03 compound treatment 0.184 -0.00412 -0.13 0.194 0.00841 0.49 0.2536 0.5054 1337033 ChemDiv2_000883 CC(=O)Nc1cccc(c2nc3ccccc3s2)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I04 compound treatment 0.17 -0.0181 -0.56 0.175 -0.0106 -0.61 -0.8268 -0.9989 1337776 ChemDiv2_000884 CC(=O)Nc1ccc2CCc3ccccc3N(C(=O)C)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I05 compound treatment 0.18 -0.00812 -0.25 0.188 0.00241 0.14 -0.0784 -0.2742 1673490 ChemDiv2_000885 Cc1ccnc(NS(=O)(=O)c2ccccc2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I06 compound treatment 0.183 -0.00512 -0.16 0.188 0.00241 0.14 -0.0132 -0.0627 1983725 ChemDiv2_000886 Cc1cc(SCc2ccccc2)nc(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I07 compound treatment 0.185 -0.00312 -0.1 0.188 0.00241 0.14 0.0303 0.1794 1227539 ChemDiv2_000887 CC(C)(C)NC(=O)Cn1nnc(n1)c2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I08 compound treatment 0.19 0.00188 0.06 0.188 0.00241 0.14 0.1391 0.9241 1277680 ChemDiv2_000888 O=S(=O)(Cc1ccccc1)N2CCCc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I09 compound treatment 0.175 -0.0131 -0.4 0.17 -0.0156 -0.9 -0.9223 -0.9345 1983726 ChemDiv2_000889 Clc1ccccc1CSc2nccc(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I10 compound treatment 0.185 -0.00312 -0.1 0.187 0.00141 0.08 -0.0105 -0.0836 1983727 ChemDiv2_000890 O=C1c2ccccc2-c3nc4ncnn4c(c13)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I11 compound treatment 0.188 -1.25E-4 0.0 0.189 0.00341 0.2 0.1364 0.6932 1983728 ChemDiv2_000891 O=C1CC(Cc2ccccc2)(C(=O)N1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I12 compound treatment 0.179 -0.00912 -0.28 0.186 4.06E-4 0.02 -0.1818 -0.6457 1983729 ChemDiv2_000892 O=C(CN1CCOCC1)OCCCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I13 compound treatment 0.186 -0.00212 -0.07 0.19 0.00441 0.25 0.1337 0.509 1729145 ChemDiv2_000893 O=c1[nH]cnc2scc(C3COc4ccccc4O3)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I14 compound treatment 0.172 -0.0161 -0.5 0.175 -0.0106 -0.61 -0.7833 -0.9946 1130222 ChemDiv2_000894 NS(=O)(=O)c1ccc2[nH]c3CCCCc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I15 compound treatment 0.183 -0.00512 -0.16 0.185 -5.94E-4 -0.03 -0.1357 -0.8413 1620585 ChemDiv2_000895 Cc1cc(C)n(n1)c2n[nH]c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I16 compound treatment 0.19 0.00188 0.06 0.194 0.00841 0.49 0.3841 0.7856 1172285 ChemDiv2_000896 COc1cc2COC(=O)C3(CCCC3)c2cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I17 compound treatment 0.178 -0.0101 -0.31 0.167 -0.0186 -1.07 -0.9796 -0.876 1490754 ChemDiv2_000897 N=c1n(CCCn2ccnc2)cnc3sc4CCCCc4c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I18 compound treatment 0.238 0.0499 1.53 0.228 0.0424 2.45 2.8166 0.9746 1983730 ChemDiv2_000898 CCCSc1nnc2-c3cccc4cccc(-c2n1)c34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I19 compound treatment 0.186 -0.00212 -0.07 0.189 0.00341 0.2 0.0929 0.4481 1607338 ChemDiv2_000899 C1Oc2ccc(cc2O1)c3ncnn3c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I20 compound treatment 0.189 8.75E-4 0.03 0.192 0.00641 0.37 0.2807 0.7565 1784154 ChemDiv2_000900 OC(=O)c1c(c2ccccc2)c3oc4ccccc4c3[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I21 compound treatment 0.183 -0.00512 -0.16 0.177 -0.00859 -0.5 -0.4624 -0.8879 1368237 ChemDiv2_000901 C(C1CC2CC1C=C2)N3CCN(Cc4cccnc4)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I22 compound treatment 0.19 0.00188 0.06 0.188 0.00241 0.14 0.1391 0.9241 1937481 ChemDiv2_000902 CCOc1ccc(/C=C\C(=N\O)\C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I23 mock treatment 0.182 -0.00612 -0.19 0.179 -0.00659 -0.38 -0.4025 -0.9473 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 I24 mock treatment 0.176 -0.0121 -0.37 0.173 -0.0126 -0.73 -0.778 -0.9518 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J01 compound treatment 0.124 -0.0641 -1.97 0.144 -0.0416 -2.4 -3.0933 -0.9952 1305352 ChemDiv2_000903 Cc1ccc2[nH]c3C(CN)CCCc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J02 compound treatment 0.187 -0.00112 -0.03 0.187 0.00141 0.08 0.033 0.3734 1602002 ChemDiv2_000904 CC(=O)NC(O)C(=O)c1ccco1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J03 compound treatment 0.181 -0.00712 -0.22 0.176 -0.00959 -0.55 -0.5468 -0.9176 1983731 ChemDiv2_000905 COc1ccc(CSC(=N)N)cc1Br 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J04 compound treatment 0.182 -0.00612 -0.19 0.187 0.00141 0.08 -0.0758 -0.3693 1009067 ChemDiv2_000906 OC(=O)c1ccccc1C(=O)Nc2cccc(Cl)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J05 compound treatment 0.175 -0.0131 -0.4 0.18 -0.00559 -0.32 -0.5139 -0.9939 1691854 ChemDiv2_000907 Cc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J06 compound treatment 0.135 -0.0531 -1.63 0.152 -0.0336 -1.94 -2.5273 -0.9963 1361545 ChemDiv2_000908 COc1ccc(cc1)C(=O)OC(COc2ccccc2)Cn3ccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J07 compound treatment 0.201 0.0129 0.4 0.203 0.0174 1.01 0.9909 0.917 1673616 ChemDiv2_000909 OC(=O)c1cc(O)ccc1NC(=O)c2ccc3C(=O)N(CC4CCCO4)C(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J08 compound treatment 0.191 0.00288 0.09 0.187 0.00141 0.08 0.12 0.9991 1983732 ChemDiv2_000910 CCOC1(O)C(=O)c2ccccc2C(=O)C1(O)OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J09 compound treatment 0.097 -0.0911 -2.8 0.099 -0.0866 -5.0 -5.5183 -0.9625 1545354 ChemDiv2_000911 Cn1c(CC(=O)c2ccc(O)cc2O)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J10 compound treatment 0.233 0.0449 1.38 0.223 0.0374 2.16 2.5036 0.9766 1534820 ChemDiv2_000912 COc1cccc(OCC(=O)Nc2cccc(C#N)c2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J11 compound treatment 0.185 -0.00312 -0.1 0.184 -0.00159 -0.09 -0.1331 -0.9998 1788185 ChemDiv2_000913 CC(CN1CCCCC1)OC(=O)c2ccc3OCCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J12 compound treatment 0.178 -0.0101 -0.31 0.184 -0.00159 -0.09 -0.2853 -0.8786 1455069 ChemDiv2_000914 Nc1cc(=O)[nH]c(=O)n1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J13 compound treatment 0.179 -0.00912 -0.28 0.181 -0.00459 -0.27 -0.3861 -0.9996 1983733 ChemDiv2_000915 NC(=O)C1(CCC(=O)N1c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J14 compound treatment 0.203 0.0149 0.46 0.194 0.00841 0.49 0.6668 0.9996 1442783 ChemDiv2_000916 CCCCc1nc2[nH]nc(N)c2c3CCCCc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J15 compound treatment 0.177 -0.0111 -0.34 0.171 -0.0146 -0.84 -0.838 -0.9211 1426702 ChemDiv2_000917 COc1ccc(Cc2nnn(CC(=O)O)n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J16 compound treatment 0.17 -0.0181 -0.56 0.18 -0.00559 -0.32 -0.6226 -0.9664 1983734 ChemDiv2_000918 CC1C2OC(=O)C(C)C2(OC1=O)c3ccc(Br)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J17 compound treatment 0.183 -0.00512 -0.16 0.172 -0.0136 -0.79 -0.6667 -0.8324 1983735 ChemDiv2_000919 COc1ccc(cc1)C2(CNC(=O)Cc3ccc(OC)c(OC)c3)CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J18 compound treatment 0.183 -0.00512 -0.16 0.18 -0.00559 -0.32 -0.3399 -0.9455 1983736 ChemDiv2_000920 Cc1cc(C)c2c(n[nH]c2n1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J19 compound treatment 0.184 -0.00412 -0.13 0.184 -0.00159 -0.09 -0.1548 -0.9876 1518942 ChemDiv2_000921 OC1(CCN(Cc2ccccc2)CC1)C#Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J20 compound treatment 0.185 -0.00312 -0.1 0.186 4.06E-4 0.02 -0.0514 -0.5192 1983737 ChemDiv2_000922 CCOC(=O)C(Cc1ccccc1)C(=O)Nc2cccc(C)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J21 compound treatment 0.204 0.0159 0.49 0.203 0.0174 1.01 1.0561 0.945 1387807 ChemDiv2_000923 OC(=O)C1Cn2c(S1)nc3-c4ccccc4CC5(CCCC5)c3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J22 compound treatment 0.165 -0.0231 -0.71 0.162 -0.0236 -1.36 -1.4665 -0.954 1334352 ChemDiv2_000924 CCN(CC)CCn1nc2-c3ccccc3-c4cccc(c1=O)c42 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J23 mock treatment 0.179 -0.00912 -0.28 0.18 -0.00559 -0.32 -0.4269 -0.9975 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 J24 mock treatment 0.184 -0.00412 -0.13 0.179 -0.00659 -0.38 -0.359 -0.8943 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K01 compound treatment 0.183 -0.00512 -0.16 0.19 0.00441 0.25 0.0685 0.2289 1723526 ChemDiv2_000925 CC(C)C(=O)Nc1ccc2oc(nc2c1)c3ccncc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K02 compound treatment 0.198 0.00988 0.3 0.197 0.0114 0.66 0.6806 0.9382 1446730 ChemDiv2_000926 Cc1ccccc1OCC(=O)NCCC2=CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K03 compound treatment 0.187 -0.00112 -0.03 0.187 0.00141 0.08 0.033 0.3734 1360894 ChemDiv2_000927 CCC(=O)Nc1ccc(cc1)c2nc3cc(Cl)ccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K04 compound treatment 0.187 -0.00112 -0.03 0.18 -0.00559 -0.32 -0.2529 -0.7784 1385176 ChemDiv2_000928 OC(=O)C1CCCN(C1)C(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K05 compound treatment 0.184 -0.00412 -0.13 0.186 4.06E-4 0.02 -0.0731 -0.5667 1983738 ChemDiv2_000929 COC(=O)Cn1cnc2scc(c3ccc(OC)c(OC)c3)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K06 compound treatment 0.186 -0.00212 -0.07 0.192 0.00641 0.37 0.2154 0.5733 1692397 ChemDiv2_000930 OC(=O)CC(C(=O)O)c1c[nH]c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K07 compound treatment 0.108 -0.0801 -2.46 0.119 -0.0666 -3.85 -4.4623 -0.9768 1311081 ChemDiv2_000931 Nc1ccc(Oc2ccc3[nH]c(nc3c2)c4ccc(N)cc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K08 compound treatment 0.202 0.0139 0.43 0.2 0.0144 0.83 0.8901 0.9519 1174547 ChemDiv2_000932 CC(=O)Nc1ccc(cc1)C(=O)NCc2ccncc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K09 compound treatment 0.164 -0.0241 -0.74 0.17 -0.0156 -0.9 -1.1615 -0.9954 1613872 ChemDiv2_000933 CCN(CC)CC(O)COc1ccccc1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K10 compound treatment 0.183 -0.00512 -0.16 0.184 -0.00159 -0.09 -0.1765 -0.9672 1983739 ChemDiv2_000934 COc1cccc(C2Sc3ccccc3NC4=C2C(=O)c5ccccc45)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K11 compound treatment 0.182 -0.00612 -0.19 0.187 0.00141 0.08 -0.0758 -0.3693 1230827 ChemDiv2_000935 C1Cc2ccccc2C(CN1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K12 compound treatment 0.169 -0.0191 -0.59 0.172 -0.0136 -0.79 -0.9711 -0.9899 1146439 ChemDiv2_000936 CC(C)(Cc1cc(=O)c2ccccc2[nH]1)C3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K13 compound treatment 0.181 -0.00712 -0.22 0.191 0.00541 0.31 0.0659 0.1726 1983740 ChemDiv2_000937 CN(C)CC1Cc2ccccc2O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K14 compound treatment 0.194 0.00588 0.18 0.193 0.00741 0.43 0.4302 0.9265 1950735 ChemDiv2_000938 COc1cc(/C=N/O)ccc1OCc2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K15 compound treatment 0.225 0.0369 1.13 0.221 0.0354 2.05 2.248 0.9613 1787331 ChemDiv2_000939 CC(=O)Nc1ccc(cc1)S(=O)(=O)c2cc(OC(=O)c3ccco3)ccc2OC(=O)c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K16 compound treatment 0.186 -0.00212 -0.07 0.18 -0.00559 -0.32 -0.2747 -0.8333 1983741 ChemDiv2_000940 O=c1[nH]cc(N2CCCCC2)c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K17 compound treatment 0.175 -0.0131 -0.4 0.169 -0.0166 -0.96 -0.9632 -0.9261 1369590 ChemDiv2_000941 CC(C)Cn1cnc2oc(c(c3ccccc3)c2c1=N)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K18 compound treatment 0.182 -0.00612 -0.19 0.187 0.00141 0.08 -0.0758 -0.3693 1983742 ChemDiv2_000942 COc1ccc(Cc2nc(C)cc(Cl)n2)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K19 compound treatment 0.176 -0.0121 -0.37 0.183 -0.00259 -0.15 -0.3696 -0.9197 1469650 ChemDiv2_000943 N#Cc1c(sc2CCCCCc12)n3ncnc3c4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K20 compound treatment 0.183 -0.00512 -0.16 0.187 0.00141 0.08 -0.054 -0.3046 1591057 ChemDiv2_000944 CC(C)NC(=O)CCCN1C(=O)c2ccccc2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K21 compound treatment 0.177 -0.0111 -0.34 0.176 -0.00959 -0.55 -0.6338 -0.9732 1727125 ChemDiv2_000945 COc1cc(CNCc2ccc(C)cc2)cc(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K22 compound treatment 0.185 -0.00312 -0.1 0.184 -0.00159 -0.09 -0.1331 -0.9998 1345263 ChemDiv2_000946 CCN(CC)Cc1cccc2COCc21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K23 mock treatment 0.181 -0.00712 -0.22 0.179 -0.00659 -0.38 -0.4242 -0.9655 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 K24 mock treatment 0.198 0.00988 0.3 0.195 0.00941 0.54 0.5989 0.9622 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L01 compound treatment 0.204 0.0159 0.49 0.201 0.0154 0.89 0.9745 0.9601 1433235 ChemDiv2_000947 CCOC(=O)C1CCCc2c1[nH]c3c(cccc23)C(=O)OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L02 compound treatment 0.215 0.0269 0.83 0.194 0.00841 0.49 0.9278 0.9678 1304087 ChemDiv2_000948 COc1ccccc1OCC(=O)Nc2nc(c(NC(=O)c3ccccc3)s2)c4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L03 compound treatment 0.173 -0.0151 -0.47 0.183 -0.00259 -0.15 -0.4349 -0.8898 1983743 ChemDiv2_000949 CCCOc1ccc(CSC(=N)N)cc1Br 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L04 compound treatment 0.192 0.00388 0.12 0.19 0.00441 0.25 0.2642 0.9402 1357253 ChemDiv2_000950 CC(C)COC(=O)CN1C(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L05 compound treatment 0.204 0.0159 0.49 0.194 0.00841 0.49 0.6886 1.0 1393865 ChemDiv2_000951 Clc1ccc(CC2CC(=O)N(Cc3ccccc3)C2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L06 compound treatment 0.189 8.75E-4 0.03 0.191 0.00541 0.31 0.2398 0.7652 1922880 ChemDiv2_000952 CN(C)CCN1CCc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L07 compound treatment 0.188 -1.25E-4 0.0 0.193 0.00741 0.43 0.2998 0.7007 1228065 ChemDiv2_000953 OC(=O)c1cccc(NC(=O)Cc2cccs2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L08 compound treatment 0.185 -0.00312 -0.1 0.176 -0.00959 -0.55 -0.4598 -0.8175 1509016 ChemDiv2_000954 OCC(O)CNC(=O)C1CCCNC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L09 compound treatment 0.211 0.0229 0.7 0.203 0.0174 1.01 1.2084 0.9848 1385201 ChemDiv2_000955 CC(=O)Oc1ccc2oc(c(C(=O)N)c2c1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L10 compound treatment 0.185 -0.00312 -0.1 0.185 -5.94E-4 -0.03 -0.0922 -0.9036 1983744 ChemDiv2_000956 CC1(C)CC(CC(C)(C)N1)NC(=O)CCCOc2ccc(Cl)cc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L11 compound treatment 0.184 -0.00412 -0.13 0.189 0.00341 0.2 0.0494 0.2111 1255992 ChemDiv2_000957 CCS(=O)(=O)CCSc1nc2CCCCc2cc1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L12 compound treatment 0.174 -0.0141 -0.43 0.177 -0.00859 -0.5 -0.6582 -0.9978 1583138 ChemDiv2_000958 COC(=O)Cc1cc(=O)oc2cc(O)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L13 compound treatment 0.181 -0.00712 -0.22 0.182 -0.00359 -0.21 -0.3017 -0.9996 1983745 ChemDiv2_000959 Cc1ccc(Oc2ccc(cc2)/C(=N/O)/N)cc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L14 compound treatment 0.188 -1.25E-4 0.0 0.186 4.06E-4 0.02 0.0139 0.5835 1926779 ChemDiv2_000960 Cc1cc(=O)oc2ccc(OCC=C)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L15 compound treatment 0.19 0.00188 0.06 0.19 0.00441 0.25 0.2207 0.8459 1983746 ChemDiv2_000961 COC(=O)C1C2CC(C)CCC2C(C)(C)OC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L16 compound treatment 0.182 -0.00612 -0.19 0.191 0.00541 0.31 0.0876 0.2402 1788584 ChemDiv2_000962 COC(=O)C(CC(C)C)NC(=O)c1cccs1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L17 compound treatment 0.193 0.00488 0.15 0.194 0.00841 0.49 0.4493 0.8843 1983747 ChemDiv2_000963 COc1ccc(cc1)C2(CNC(=O)CCOc3ccccc3)CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L18 compound treatment 0.14 -0.0481 -1.48 0.126 -0.0596 -3.44 -3.4805 -0.9289 1660804 ChemDiv2_000964 Oc1cccc(c1)N2C(=O)C3C(C(C=CC3c4ccccc4)c5ccccc5)C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L19 compound treatment 0.182 -0.00612 -0.19 0.179 -0.00659 -0.38 -0.4025 -0.9473 1023969 ChemDiv2_000965 c1csc(c1)c2nc3sc(nc3s2)c4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L20 compound treatment 0.188 -1.25E-4 0.0 0.191 0.00541 0.31 0.2181 0.6983 1983748 ChemDiv2_000966 CCOC(=O)C(Cc1ccccc1)C(=O)N2CCCc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L21 compound treatment 0.183 -0.00512 -0.16 0.19 0.00441 0.25 0.0685 0.2289 1983749 ChemDiv2_000967 CC(=C)Cc1c(C)nc(N)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L22 compound treatment 0.186 -0.00212 -0.07 0.196 0.0104 0.6 0.3788 0.6265 1357437 ChemDiv2_000968 Oc1cccc2cccc(C(=O)N3CCCCC3)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L23 mock treatment 0.196 0.00788 0.24 0.184 -0.00159 -0.09 0.1062 0.4097 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 L24 mock treatment 0.193 0.00488 0.15 0.178 -0.00759 -0.44 -0.2041 -0.4404 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M01 compound treatment 0.216 0.0279 0.86 0.22 0.0344 1.99 2.0114 0.9294 1983750 ChemDiv2_000969 CCCCC1(CC(CSC(=N)N)OC1=O)C(=O)OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M02 compound treatment 0.196 0.00788 0.24 0.194 0.00841 0.49 0.5146 0.9484 1482189 ChemDiv2_000970 CC1NC(CC=C)Cc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M03 compound treatment 0.194 0.00588 0.18 0.191 0.00541 0.31 0.3486 0.9662 1173529 ChemDiv2_000971 NC(=O)c1cc(nc2ccccc12)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M04 compound treatment 0.187 -0.00112 -0.03 0.189 0.00341 0.2 0.1147 0.5739 1598247 ChemDiv2_000972 Cc1cccc(C)c1NC(=O)C2CCCN(Cc3ccccc3)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M05 compound treatment 0.198 0.00988 0.3 0.191 0.00541 0.31 0.4356 0.9999 1926379 ChemDiv2_000973 Clc1ccc(CSc2nc[nH]n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M06 compound treatment 0.196 0.00788 0.24 0.203 0.0174 1.01 0.8822 0.853 1357181 ChemDiv2_000974 O=C(N(Cc1ccccc1)Cc2ccccc2)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M07 compound treatment 0.187 -0.00112 -0.03 0.188 0.00241 0.14 0.0738 0.5153 1983751 ChemDiv2_000975 Nc1cccc(c1)c2nnc(o2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M08 compound treatment 0.167 -0.0211 -0.65 0.174 -0.0116 -0.67 -0.9329 -0.9999 1983752 ChemDiv2_000976 COc1ncnc2c3ccccc3[nH]c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M09 compound treatment 0.184 -0.00412 -0.13 0.182 -0.00359 -0.21 -0.2365 -0.9721 1497686 ChemDiv2_000977 OC(COc1cc2ccccc2cc1C(=O)N3CCCCC3)CN4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M10 compound treatment 0.183 -0.00512 -0.16 0.181 -0.00459 -0.27 -0.2991 -0.9691 1684559 ChemDiv2_000978 CCOC(=O)C1=C(C)NC(=O)C(C1c2ccccc2)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M11 compound treatment 0.187 -0.00112 -0.03 0.184 -0.00159 -0.09 -0.0896 -0.9107 1983753 ChemDiv2_000979 CCOC(=O)N1CCc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M12 compound treatment 0.188 -1.25E-4 0.0 0.191 0.00541 0.31 0.2181 0.6983 1663648 ChemDiv2_000980 COC(=O)c1ccc(CN2CCCCC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M13 compound treatment 0.181 -0.00712 -0.22 0.197 0.0114 0.66 0.3109 0.4478 1077381 ChemDiv2_000981 Cc1ccc(cc1)S(=O)(=O)N2CCCC2CO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M14 compound treatment 0.191 0.00288 0.09 0.193 0.00741 0.43 0.365 0.8356 1535573 ChemDiv2_000982 Cc1ccc(OCC(=O)N2CCc3ccccc3C2)c(Br)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M15 compound treatment 0.2 0.0119 0.37 0.193 0.00741 0.43 0.5607 0.9969 1392409 ChemDiv2_000983 CC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3sc4CCCCCc4c3C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M16 compound treatment 0.179 -0.00912 -0.28 0.19 0.00441 0.25 -0.0185 -0.0488 1780255 ChemDiv2_000984 O=c1[nH]cc(NC2CCCCC2)c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M17 compound treatment 0.194 0.00588 0.18 0.192 0.00641 0.37 0.3894 0.9457 1118148 ChemDiv2_000985 O=C(CCCN1C(=O)c2ccccc2C1=O)N3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M18 compound treatment 0.189 8.75E-4 0.03 0.186 4.06E-4 0.02 0.0356 0.9977 1945381 ChemDiv2_000986 Cc1cc(nc(n1)c2ccccc2)n3cc(Br)c(=O)[nH]c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M19 compound treatment 0.2 0.0119 0.37 0.202 0.0164 0.95 0.9283 0.9141 1983754 ChemDiv2_000987 Cc1c(Cc2cnn(CC=C)c2C)cnn1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M20 compound treatment 0.197 0.00888 0.27 0.195 0.00941 0.54 0.5772 0.9493 1983755 ChemDiv2_000988 Brc1ccc(CSc2nccc(=O)[nH]2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M21 compound treatment 0.183 -0.00512 -0.16 0.185 -5.94E-4 -0.03 -0.1357 -0.8413 1135203 ChemDiv2_000989 CC1CN(CC(C)O1)C(=O)Cc2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M22 compound treatment 0.18 -0.00812 -0.25 0.178 -0.00759 -0.44 -0.4868 -0.9644 1473621 ChemDiv2_000990 CCOC(=O)c1sc2nc(C)cc(C)c2c1N(C(=O)C)C(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M23 mock treatment 0.183 -0.00512 -0.16 0.179 -0.00659 -0.38 -0.3808 -0.9238 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 M24 mock treatment 0.186 -0.00212 -0.07 0.178 -0.00759 -0.44 -0.3564 -0.8036 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N01 compound treatment 0.2 0.0119 0.37 0.203 0.0174 1.01 0.9692 0.906 1211784 ChemDiv2_000991 COc1ccccc1n2cnc(N)c2C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N02 compound treatment 0.181 -0.00712 -0.22 0.181 -0.00459 -0.27 -0.3426 -0.9955 1192899 ChemDiv2_000992 Fc1ccccc1OCC(=O)Nc2nc(c(NC(=O)c3ccccc3)s2)c4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N03 compound treatment 0.168 -0.0201 -0.62 0.166 -0.0196 -1.13 -1.2379 -0.9597 1234376 ChemDiv2_000993 COc1ccccc1CC(=O)c2ccc(O)cc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N04 compound treatment 0.19 0.00188 0.06 0.179 -0.00659 -0.38 -0.2285 -0.5933 1030362 ChemDiv2_000994 CCOC(=O)CN1C(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N05 compound treatment 0.21 0.0219 0.67 0.193 0.00741 0.43 0.7782 0.9761 1983756 ChemDiv2_000995 CCOC(=O)CSc1nn(c2ccccc2)c(=S)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N06 compound treatment 0.185 -0.00312 -0.1 0.195 0.00941 0.54 0.3162 0.5731 1132083 ChemDiv2_000996 NC(=O)CCCc1c[nH]c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N07 compound treatment 0.192 0.00388 0.12 0.198 0.0124 0.72 0.591 0.8135 1983757 ChemDiv2_000997 COc1ccc(cc1)C(=O)NCC(=O)NC2=NCCS2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N08 compound treatment 0.188 -1.25E-4 0.0 0.191 0.00541 0.31 0.2181 0.6983 1232245 ChemDiv2_000998 CC(Cc1c([nH]c2ccccc12)C(=O)O)NC(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N09 compound treatment 0.183 -0.00512 -0.16 0.185 -5.94E-4 -0.03 -0.1357 -0.8413 1306999 ChemDiv2_000999 COc1ccc(CCn2c(N)c(c3nc4ccccc4s3)c5nc(C#N)c(C#N)nc25)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N10 compound treatment 0.203 0.0149 0.46 0.206 0.0204 1.18 1.1569 0.9151 1983758 ChemDiv2_001000 Clc1ccc(cc1)n2nnnc2SC=C=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N11 compound treatment 0.189 8.75E-4 0.03 0.187 0.00141 0.08 0.0765 0.8936 1498687 ChemDiv2_001001 OC(CNc1ccc(Cl)cc1)CSc2nc3CCCCc3cc2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N12 compound treatment 0.192 0.00388 0.12 0.19 0.00441 0.25 0.2642 0.9402 1592530 ChemDiv2_001002 Cc1ccc(Nc2[nH]c(=O)c3ccccc3c2C(=O)c4ccncc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N13 compound treatment 0.194 0.00588 0.18 0.201 0.0154 0.89 0.757 0.8337 1872467 ChemDiv2_001003 Cc1ccccc1OCC(=O)Oc2ccc(cc2)c3cnc4ccccc4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N14 compound treatment 0.188 -1.25E-4 0.0 0.189 0.00341 0.2 0.1364 0.6932 1983759 ChemDiv2_001004 CCCCc1c(C)c2ccc(OC)c(/C(=N\O)/C)c2oc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N15 compound treatment 0.187 -0.00112 -0.03 0.197 0.0114 0.66 0.4414 0.6691 1224187 ChemDiv2_001005 CC(=O)Nc1c(O)[nH]c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N16 compound treatment 0.188 -1.25E-4 0.0 0.191 0.00541 0.31 0.2181 0.6983 1983760 ChemDiv2_001006 COC(=O)C(CC(C)C)NC(=O)c1ccc2OCOc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N17 compound treatment 0.186 -0.00212 -0.07 0.185 -5.94E-4 -0.03 -0.0705 -0.9547 1983761 ChemDiv2_001007 Clc1ncnc2sc3CC(CCc3c12)(C#N)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N18 compound treatment 0.182 -0.00612 -0.19 0.181 -0.00459 -0.27 -0.3208 -0.9859 1983762 ChemDiv2_001008 Oc1ccc(cc1)N2C(=O)C3C(C(C=CC3c4ccccc4)c5ccccc5)C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N19 compound treatment 0.186 -0.00212 -0.07 0.183 -0.00259 -0.15 -0.1521 -0.9309 1356211 ChemDiv2_001009 CCOC(=O)C1=C(C)NC(=O)c2c(OC)c(OC)ccc2C1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N20 compound treatment 0.182 -0.00612 -0.19 0.181 -0.00459 -0.27 -0.3208 -0.9859 1983763 ChemDiv2_001010 Oc1ccc(cc1O)C(=O)CSc2nc(nc3CCCCc23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N21 compound treatment 0.184 -0.00412 -0.13 0.184 -0.00159 -0.09 -0.1548 -0.9876 1265257 ChemDiv2_001011 COc1cccc2cc(c3ccc4OCOc4c3)c(=O)oc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N22 compound treatment 0.182 -0.00612 -0.19 0.183 -0.00259 -0.15 -0.2391 -0.9936 1983764 ChemDiv2_001012 CCC(Sc1nc(C)cc(=O)[nH]1)C(=O)Nc2sc3CCCCc3c2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N23 mock treatment 0.192 0.00388 0.12 0.186 4.06E-4 0.02 0.1009 0.8304 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 N24 mock treatment 0.185 -0.00312 -0.1 0.176 -0.00959 -0.55 -0.4598 -0.8175 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O01 compound treatment 0.182 -0.00612 -0.19 0.201 0.0154 0.89 0.496 0.5453 1659045 ChemDiv2_001013 CCC1CC(C)(OC1=O)C(=O)Nc2ccc(cc2)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O02 compound treatment 0.188 -1.25E-4 0.0 0.194 0.00841 0.49 0.3406 0.7015 1145383 ChemDiv2_001014 Cc1cccc(NS(=O)(=O)CC2(CCC3CC2=O)C3(C)C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O03 compound treatment 0.191 0.00288 0.09 0.182 -0.00359 -0.21 -0.0843 -0.3734 1670459 ChemDiv2_001015 CC1CC(CC(=O)Nc2ccc(C)cc2)C(=O)O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O04 compound treatment 0.188 -1.25E-4 0.0 0.172 -0.0136 -0.79 -0.5579 -0.7106 1625455 ChemDiv2_001016 CCOC(=O)C1CCCN(CCN(C)C)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O05 compound treatment 0.194 0.00588 0.18 0.196 0.0104 0.6 0.5528 0.8807 1629728 ChemDiv2_001017 C=CCN(CC=C)C(=O)c1ccc2OCOc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O06 compound treatment 0.192 0.00388 0.12 0.206 0.0204 1.18 0.9177 0.7747 1279517 ChemDiv2_001018 O=C(N1CCc2ccccc2C1)c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O07 compound treatment 0.186 -0.00212 -0.07 0.189 0.00341 0.2 0.0929 0.4481 1983765 ChemDiv2_001019 Nc1ccc(cc1)c2nnc(o2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O08 compound treatment 0.188 -1.25E-4 0.0 0.179 -0.00659 -0.38 -0.272 -0.7142 1170070 ChemDiv2_001020 COc1ccc2n(Cc3ccccc3)c4c(=O)n(C)cnc4c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O09 compound treatment 0.184 -0.00412 -0.13 0.186 4.06E-4 0.02 -0.0731 -0.5667 1345958 ChemDiv2_001021 OC(COc1ccc(OCC(O)CN2CCCC2)cc1)CN3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O10 compound treatment 0.185 -0.00312 -0.1 0.191 0.00541 0.31 0.1528 0.4678 1983766 ChemDiv2_001022 CCSc1nncc(n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O11 compound treatment 0.189 8.75E-4 0.03 0.182 -0.00359 -0.21 -0.1277 -0.6103 1983767 ChemDiv2_001023 COC(=O)c1sc(=Nc2ccccc2)[nH]c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O12 compound treatment 0.185 -0.00312 -0.1 0.189 0.00341 0.2 0.0712 0.325 1251479 ChemDiv2_001024 CC(=O)OC1C2CCCC1C(CC2)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O13 compound treatment 0.227 0.0389 1.2 0.198 0.0124 0.72 1.3521 0.97 1062545 ChemDiv2_001025 C(SC1=NCCS1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O14 compound treatment 0.206 0.0179 0.55 0.2 0.0144 0.83 0.9771 0.9798 1436001 ChemDiv2_001026 Cc1c(Cc2ccccc2)c(=O)oc3c(C)c(OCC(=O)O)ccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O15 compound treatment 0.189 8.75E-4 0.03 0.188 0.00241 0.14 0.1173 0.8286 1129756 ChemDiv2_001027 N=c1n(Cc2ccccc2)cnc3sc4CCCCCc4c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O16 compound treatment 0.196 0.00788 0.24 0.193 0.00741 0.43 0.4737 0.9637 1983768 ChemDiv2_001028 OCCNc1c[nH]c(=O)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O17 compound treatment 0.189 8.75E-4 0.03 0.187 0.00141 0.08 0.0765 0.8936 1983769 ChemDiv2_001029 Cc1c(Cl)cccc1n2ncnc2c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O18 compound treatment 0.187 -0.00112 -0.03 0.181 -0.00459 -0.27 -0.2121 -0.7926 1380914 ChemDiv2_001030 CN(CCO)C(=O)c1cccc2C(=O)c3ccccc3-c21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O19 compound treatment 0.183 -0.00512 -0.16 0.186 4.06E-4 0.02 -0.0949 -0.5953 1983770 ChemDiv2_001031 CCCn1cc(/C=N/O)c(C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O20 compound treatment 0.187 -0.00112 -0.03 0.187 0.00141 0.08 0.033 0.3734 1149542 ChemDiv2_001032 Nc1cc(O)nn1C2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O21 compound treatment 0.188 -1.25E-4 0.0 0.185 -5.94E-4 -0.03 -0.027 -0.7815 1983771 ChemDiv2_001033 CN(C)S(=O)(=O)N(C)Cc1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O22 compound treatment 0.188 -1.25E-4 0.0 0.189 0.00341 0.2 0.1364 0.6932 1485793 ChemDiv2_001034 O=C(Cc1ccccc1)N2CCc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O23 mock treatment 0.184 -0.00412 -0.13 0.185 -5.94E-4 -0.03 -0.114 -0.8671 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 O24 mock treatment 0.205 0.0169 0.52 0.191 0.00541 0.31 0.5878 0.9704 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P01 compound treatment 0.234 0.0459 1.41 0.229 0.0434 2.51 2.7704 0.963 1503989 ChemDiv2_001035 Cc1sc2c(=O)n3CCCCCc3nc2c1C(=O)NC4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P02 compound treatment 0.207 0.0189 0.58 0.213 0.0274 1.58 1.5298 0.9073 1452782 ChemDiv2_001036 NCc1cnc2CCCc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P03 compound treatment 0.206 0.0179 0.55 0.19 0.00441 0.25 0.5687 0.9387 1932068 ChemDiv2_001037 COC(=O)C1=C(Nc2ccccc2)SCC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P04 compound treatment 0.196 0.00788 0.24 0.184 -0.00159 -0.09 0.1062 0.4097 1671338 ChemDiv2_001038 CC(C)CC(N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P05 compound treatment 0.178 -0.0101 -0.31 0.186 4.06E-4 0.02 -0.2036 -0.652 1623692 ChemDiv2_001039 OC(=O)CC(C1CCCO1)C(=O)Nc2ccccc2I 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P06 compound treatment 0.184 -0.00412 -0.13 0.195 0.00941 0.54 0.2945 0.5278 1743039 ChemDiv2_001040 CC(Cc1c[nH]c2ccccc12)N3C(=O)CCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P07 compound treatment 0.184 -0.00412 -0.13 0.191 0.00541 0.31 0.1311 0.389 1983772 ChemDiv2_001041 O=C(CNC(=O)c1cccs1)NC2=NCCS2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P08 compound treatment 0.193 0.00488 0.15 0.197 0.0114 0.66 0.5719 0.8464 1983773 ChemDiv2_001042 O=C1NCCCC(=C1NCCc2ccccc2)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P09 compound treatment 0.19 0.00188 0.06 0.184 -0.00159 -0.09 -0.0243 -0.2239 1983774 ChemDiv2_001043 Cc1cccc(OCCCC(=O)Nc2ccc3OCOc3c2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P10 compound treatment 0.189 8.75E-4 0.03 0.181 -0.00459 -0.27 -0.1686 -0.6321 1388315 ChemDiv2_001044 OC(Cc1nc2ccccc2[nH]1)c3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P11 compound treatment 0.185 -0.00312 -0.1 0.196 0.0104 0.6 0.3571 0.5866 1581606 ChemDiv2_001045 OC1CCCCC1Sc2nc3CCCCc3cc2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P12 compound treatment 0.188 -1.25E-4 0.0 0.196 0.0104 0.6 0.4223 0.7026 1488396 ChemDiv2_001046 Clc1ccccc1CSc2nc3CCCC(=O)c3cc2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P13 compound treatment 0.189 8.75E-4 0.03 0.197 0.0114 0.66 0.4849 0.7354 1519481 ChemDiv2_001047 Nc1ccc(cc1)c2ccc(CO)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P14 compound treatment 0.198 0.00988 0.3 0.198 0.0124 0.72 0.7214 0.927 1541559 ChemDiv2_001048 COc1ccc(OCC(=O)NCc2ccncc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P15 compound treatment 0.187 -0.00112 -0.03 0.194 0.00841 0.49 0.3189 0.6551 1983775 ChemDiv2_001049 CC(=O)Nc1c(O)n(C)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P16 compound treatment 0.189 8.75E-4 0.03 0.186 4.06E-4 0.02 0.0356 0.9977 1983776 ChemDiv2_001050 CC(C)(C)C(=O)Nc1ncccn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P17 compound treatment 0.18 -0.00812 -0.25 0.19 0.00441 0.25 0.0033 0.0092 1983777 ChemDiv2_001051 COc1cc(C)c(c(c1)S(=O)(=O)N)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P18 compound treatment 0.19 0.00188 0.06 0.188 0.00241 0.14 0.1391 0.9241 1983778 ChemDiv2_001052 COc1ccc(Cc2c(Cl)ncnc2Cl)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P19 compound treatment 0.185 -0.00312 -0.1 0.184 -0.00159 -0.09 -0.1331 -0.9998 1983779 ChemDiv2_001053 O=c1ccnc(S/C=C/c2ccccc2)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P20 compound treatment 0.187 -0.00112 -0.03 0.189 0.00341 0.2 0.1147 0.5739 1604709 ChemDiv2_001054 OC1CC2CCC1N(Cc3ccccc3)C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P21 compound treatment 0.193 0.00488 0.15 0.196 0.0104 0.6 0.531 0.8572 1684215 ChemDiv2_001055 NC(=O)C1CC12c3ccccc3-c4ccccc42 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P22 compound treatment 0.198 0.00988 0.3 0.197 0.0114 0.66 0.6806 0.9382 1983780 ChemDiv2_001056 CC(C)(C)c1cc(CCC(=O)N2CCNCC2)c(cc1O)C(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P23 mock treatment 0.192 0.00388 0.12 0.202 0.0164 0.95 0.7543 0.7898 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1371 P24 mock treatment 0.214 0.0259 0.8 0.202 0.0164 0.95 1.2328 0.9962 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A01 compound treatment 0.209 0.0197 0.61 0.207 0.0156 0.9 1.0658 0.9812 1566764 ChemDiv2_001057 COc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A02 compound treatment 0.206 0.0167 0.51 0.205 0.0136 0.79 0.9189 0.9786 1285036 ChemDiv2_001058 CCCCc1cc(=O)oc2cc(OCC(=O)N(CC)CC)c(Cl)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A03 compound treatment 0.192 0.00269 0.08 0.21 0.0186 1.08 0.8186 0.7592 1229819 ChemDiv2_001059 CCCN1CCOC(CC(=O)Nc2ccc(Br)cc2Br)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A04 compound treatment 0.193 0.00369 0.11 0.176 -0.0154 -0.89 -0.5483 -0.6119 1801186 ChemDiv2_001060 CCC(Sc1nnnn1c2ccccc2)C(=O)Nc3ccc(cc3)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A05 compound treatment 0.205 0.0157 0.48 0.196 0.00461 0.27 0.5296 0.9608 1870883 ChemDiv2_001061 COC(=O)CN1C(C2=C(CC(C)(C)CC2=O)Nc3ccccc13)c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A06 compound treatment 0.219 0.0297 0.91 0.22 0.0286 1.65 1.8142 0.9609 1543857 ChemDiv2_001062 CCOc1ccc(cc1)C(=O)N2CCSC2=S 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A07 compound treatment 0.21 0.0207 0.64 0.211 0.0196 1.13 1.2509 0.9628 1178495 ChemDiv2_001063 O=c1oc2cc(OCC#N)ccc2c3CCCc31 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A08 compound treatment 0.191 0.00169 0.05 0.17 -0.0214 -1.24 -0.8368 -0.6768 1983781 ChemDiv2_001064 CCOc1ccc(CCn2cnc3sc4CCCCc4c3c2=N)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A09 compound treatment 0.208 0.0187 0.57 0.195 0.00361 0.21 0.554 0.906 1983782 ChemDiv2_001065 O=C(CCc1ccccc1)NCCCN2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A10 compound treatment 0.215 0.0257 0.79 0.205 0.0136 0.79 1.1146 1.0 1983783 ChemDiv2_001066 COC(=O)CSC1=C(C#N)C(=O)NC2(CCCCC2)S1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A11 compound treatment 0.182 -0.00731 -0.22 0.202 0.0106 0.61 0.2744 0.4203 1028557 ChemDiv2_001067 O=c1ccn(Cc2ccccc2)c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A12 compound treatment 0.203 0.0137 0.42 0.194 0.00261 0.15 0.4044 0.9043 1983784 ChemDiv2_001068 CC(Cc1ccc2OCOc2c1)/C=N/O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A13 compound treatment 0.186 -0.00331 -0.1 0.192 6.13E-4 0.04 -0.047 -0.4358 1983785 ChemDiv2_001069 CC1(C)CC2(CCCN(CC#N)C2)CCS1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A14 compound treatment 0.194 0.00469 0.14 0.196 0.00461 0.27 0.2903 0.9584 1983786 ChemDiv2_001070 CC1(C)CC2(CCO1)OC(=O)CC2C(=O)NCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A15 compound treatment 0.182 -0.00731 -0.22 0.189 -0.00239 -0.14 -0.2565 -0.9724 1938748 ChemDiv2_001071 c1ccc(nc1)c2nnc([nH]2)c3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A16 compound treatment 0.192 0.00269 0.08 0.216 0.0246 1.42 1.0637 0.747 1260160 ChemDiv2_001072 CCOc1ccc(cc1)C2CSc3nc4ccccc4n3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A17 compound treatment 0.201 0.0117 0.36 0.217 0.0256 1.48 1.3003 0.8541 1983787 ChemDiv2_001073 O=C(OC1CS(=O)(=O)C=C1)Oc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A18 compound treatment 0.207 0.0177 0.54 0.222 0.0306 1.77 1.6349 0.8838 1066538 ChemDiv2_001074 Cc1ccc(OCCC(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A19 compound treatment 0.208 0.0187 0.57 0.211 0.0196 1.13 1.2074 0.9505 1305039 ChemDiv2_001075 CCc1ccc(CN(C)CCc2ccccn2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A20 compound treatment 0.218 0.0287 0.88 0.232 0.0406 2.35 2.2826 0.9108 1983788 ChemDiv2_001076 O=c1[nH]c2ccc(cc2[nH]c1=O)S(=O)(=O)CCC#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A21 compound treatment 0.216 0.0267 0.82 0.194 0.00261 0.15 0.6871 0.8233 1983789 ChemDiv2_001077 NC(=N)SCC1CN=C(N)S1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A22 compound treatment 0.193 0.00369 0.11 0.181 -0.0104 -0.6 -0.344 -0.5635 1667045 ChemDiv2_001078 N#CCCn1c-2c(CCc3ccccc23)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A23 mock treatment 0.195 0.00569 0.17 0.198 0.00661 0.38 0.3938 0.9373 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 A24 mock treatment 0.22 0.0307 0.94 0.213 0.0216 1.25 1.5501 0.9905 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B01 compound treatment 0.224 0.0347 1.07 0.218 0.0266 1.54 1.8413 0.9841 1111456 ChemDiv2_001079 OC1=C(COC1=O)C(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B02 compound treatment 0.201 0.0117 0.36 0.192 6.13E-4 0.04 0.2792 0.773 1134807 ChemDiv2_001080 CC1(C)CC(O)(CNCc2ccc3OCOc3c2)CCO1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B03 compound treatment 0.194 0.00469 0.14 0.194 0.00261 0.15 0.2087 0.9997 1983790 ChemDiv2_001081 COc1cc(CO)cc(c1OC)c2cc(CO)cc(OC)c2OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B04 compound treatment 0.188 -0.00131 -0.04 0.189 -0.00239 -0.14 -0.126 -0.8773 1983791 ChemDiv2_001082 CN1CCC(CC1)OC(=O)C2c3ccccc3Oc4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B05 compound treatment 0.183 -0.00631 -0.19 0.19 -0.00139 -0.08 -0.1939 -0.9234 1983792 ChemDiv2_001083 NC(=O)Cn1c(=N)n(Cc2ccc(Cl)c(Cl)c2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B06 compound treatment 0.184 -0.00531 -0.16 0.189 -0.00239 -0.14 -0.213 -0.9964 1417276 ChemDiv2_001084 CC(C)(C)c1nc(CN2CCOCC2)ccc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B07 compound treatment 0.194 0.00469 0.14 0.195 0.00361 0.21 0.2495 0.9837 1983793 ChemDiv2_001085 Clc1ccc(OC(=O)c2ccc3nsnc3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B08 compound treatment 0.195 0.00569 0.17 0.194 0.00261 0.15 0.2304 0.9973 1549223 ChemDiv2_001086 OC(=O)CCCC(=O)Nc1cccc(c1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B09 compound treatment 0.197 0.00769 0.24 0.208 0.0166 0.96 0.8457 0.8557 1983794 ChemDiv2_001087 CCN(CC)c1cc(Oc2ccccc2)ncn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B10 compound treatment 0.182 -0.00731 -0.22 0.188 -0.00339 -0.2 -0.2974 -0.9976 1983795 ChemDiv2_001088 CCN(Cc1ccccc1)C2CCN(Cc3ccc(SC)cc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B11 compound treatment 0.162 -0.0273 -0.84 0.164 -0.0274 -1.58 -1.7125 -0.9561 1983796 ChemDiv2_001089 Oc1cccc(Cn2c(nc3ccccc23)c4cccc(O)c4)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B12 compound treatment 0.19 6.88E-4 0.02 0.196 0.00461 0.27 0.2034 0.7608 1983797 ChemDiv2_001090 O=C(NCc1ccco1)Oc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B13 compound treatment 0.195 0.00569 0.17 0.197 0.00561 0.32 0.3529 0.9581 1983798 ChemDiv2_001091 O=C(COC(=O)CCc1c[nH]c(=O)[nH]1)Nc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B14 compound treatment 0.188 -0.00131 -0.04 0.196 0.00461 0.27 0.1599 0.5932 1983799 ChemDiv2_001092 O=C(NC1CCCCC1)C2CCN(CC2)C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B15 compound treatment 0.188 -0.00131 -0.04 0.191 -3.87E-4 -0.02 -0.0444 -0.9612 1983800 ChemDiv2_001093 CC(Nc1nc(C)nc2oc(C)nc12)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B16 compound treatment 0.196 0.00669 0.21 0.192 6.13E-4 0.04 0.1705 0.8168 1983801 ChemDiv2_001094 CCCOc1ccc(cc1)C(=O)NCC2(CCOCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B17 compound treatment 0.191 0.00169 0.05 0.196 0.00461 0.27 0.2251 0.8293 1983802 ChemDiv2_001095 COc1cc2nc3n(Cc4ccccc4)c5ccccc5n3c(=O)c2cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B18 compound treatment 0.198 0.00869 0.27 0.198 0.00661 0.38 0.459 0.9847 1983803 ChemDiv2_001096 CC(C)Oc1ccc(CN(CCC(c2ccco2)c3ccccc3)C(=O)C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B19 compound treatment 0.113 -0.0763 -2.35 0.121 -0.0704 -4.07 -4.5343 -0.9659 1983804 ChemDiv2_001097 Oc1c(CNc2ccc(Cl)cc2)cccc1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B20 compound treatment 0.198 0.00869 0.27 0.195 0.00361 0.21 0.3365 0.9925 1983805 ChemDiv2_001098 OC(=O)c1ccc(cc1)S(=O)(=O)Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B21 compound treatment 0.155 -0.0343 -1.06 0.153 -0.0384 -2.22 -2.314 -0.9424 1983806 ChemDiv2_001099 COc1cc(CNc2ccc(C)cc2)ccc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B22 compound treatment 0.184 -0.00531 -0.16 0.189 -0.00239 -0.14 -0.213 -0.9964 1983807 ChemDiv2_001100 Fc1ccc(NC(CC=C)c2ccco2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B23 mock treatment 0.187 -0.00231 -0.07 0.194 0.00261 0.15 0.0564 0.3382 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 B24 mock treatment 0.208 0.0187 0.57 0.191 -3.87E-4 -0.02 0.3906 0.6791 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C01 compound treatment 0.187 -0.00231 -0.07 0.18 -0.0114 -0.66 -0.5154 -0.779 1287147 ChemDiv2_001101 OC(=O)c1ccc(cc1)c2cc3ccccc3oc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C02 compound treatment 0.176 -0.0133 -0.41 0.18 -0.0114 -0.66 -0.7546 -0.974 1669323 ChemDiv2_001102 CCCOC(=O)COc1cc(C)cc2oc(=O)c3CCCCc3c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C03 compound treatment 0.196 0.00669 0.21 0.194 0.00261 0.15 0.2521 0.9884 1316103 ChemDiv2_001103 CC1(C)CC(CCO1)c2csc(N)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C04 compound treatment 0.197 0.00769 0.24 0.195 0.00361 0.21 0.3147 0.9981 1945844 ChemDiv2_001104 O=C1N(C(=O)c2ccccc12)c3ccc4[nH]c(=S)sc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C05 compound treatment 0.182 -0.00731 -0.22 0.192 6.13E-4 0.04 -0.134 -0.5886 1983808 ChemDiv2_001105 O=C(Nc1ccccc1)C2=C(CC(CC2=O)c3ccco3)Nc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C06 compound treatment 0.177 -0.0123 -0.38 0.183 -0.00839 -0.48 -0.6103 -0.9926 1209330 ChemDiv2_001106 COc1ccc(cc1OC)C(=O)N2CCSC2=S 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C07 compound treatment 0.179 -0.0103 -0.32 0.189 -0.00239 -0.14 -0.3218 -0.9304 1344895 ChemDiv2_001107 CCCOC(=O)COc1ccc2c3CCCc3c(=O)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C08 compound treatment 0.206 0.0167 0.51 0.205 0.0136 0.79 0.9189 0.9786 1983809 ChemDiv2_001108 CC1SC(=NC1=O)NC(=O)c2ccccc2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C09 compound treatment 0.178 -0.0113 -0.35 0.18 -0.0114 -0.66 -0.7111 -0.9557 1285923 ChemDiv2_001109 CCOC(=O)c1sc2nc3CC(C)(C)OCc3cc2c1NC(=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C10 compound treatment 0.193 0.00369 0.11 0.185 -0.00639 -0.37 -0.1807 -0.4681 1869099 ChemDiv2_001110 OC(=O)C1Sc2[nH]c(=O)sc2C3C1C(=O)Oc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C11 compound treatment 0.179 -0.0103 -0.32 0.181 -0.0104 -0.6 -0.6485 -0.9556 1714364 ChemDiv2_001111 CC(C)C(=O)Nc1c2CCCc2nc3CCCc31 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C12 compound treatment 0.176 -0.0133 -0.41 0.184 -0.00739 -0.43 -0.5912 -0.9998 1983810 ChemDiv2_001112 CC(C)C1CC(=O)C=C2CCCCC12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C13 compound treatment 0.181 -0.00831 -0.26 0.184 -0.00739 -0.43 -0.4825 -0.97 1983811 ChemDiv2_001113 OC(=O)C1(CCOCC1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C14 compound treatment 0.169 -0.0203 -0.62 0.174 -0.0174 -1.0 -1.1519 -0.9739 1983812 ChemDiv2_001114 CC1(C)CC2(CCO1)OC(=O)CC2C(=O)Nc3ccc(Cl)c(Cl)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C15 compound treatment 0.18 -0.00931 -0.29 0.178 -0.0134 -0.77 -0.7493 -0.9087 1983813 ChemDiv2_001115 CSc1nnc-2c(OC=Nc3ccccc32)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C16 compound treatment 0.176 -0.0133 -0.41 0.175 -0.0164 -0.95 -0.9588 -0.9297 1983814 ChemDiv2_001116 OC(CN1C(=O)c2ccccc2C1=O)Cn3nnc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C17 compound treatment 0.176 -0.0133 -0.41 0.177 -0.0144 -0.83 -0.8771 -0.9468 1200961 ChemDiv2_001117 Cc1cccc(NS(=O)(=O)C2CCS(=O)(=O)C2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C18 compound treatment 0.173 -0.0163 -0.5 0.181 -0.0104 -0.6 -0.779 -0.996 1534779 ChemDiv2_001118 CC(C)Cc1cc([nH]n1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C19 compound treatment 0.177 -0.0123 -0.38 0.178 -0.0134 -0.77 -0.8145 -0.946 1337046 ChemDiv2_001119 CN(CCc1ccccn1)Cc2ccccc2F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C20 compound treatment 0.173 -0.0163 -0.5 0.175 -0.0164 -0.95 -1.024 -0.9559 1983815 ChemDiv2_001120 O=C1OC2(CCCC2)OC(=C1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C21 compound treatment 0.186 -0.00331 -0.1 0.187 -0.00439 -0.25 -0.2512 -0.9198 1983816 ChemDiv2_001121 CN1CCC(=CC1)/C=C/c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C22 compound treatment 0.177 -0.0123 -0.38 0.182 -0.00939 -0.54 -0.6511 -0.9846 1983817 ChemDiv2_001122 N/C(=N\O)/C(c1ccccc1)c2ccccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C23 mock treatment 0.174 -0.0153 -0.47 0.177 -0.0144 -0.83 -0.9206 -0.9638 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 C24 mock treatment 0.197 0.00769 0.24 0.184 -0.00739 -0.43 -0.1345 -0.2758 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D01 compound treatment 0.199 0.00969 0.3 0.197 0.00561 0.32 0.4399 0.9991 1089401 ChemDiv2_001123 CCOC(=O)c1cc(=O)cc(o1)C(=O)OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D02 compound treatment 0.187 -0.00231 -0.07 0.187 -0.00439 -0.25 -0.2295 -0.8719 1983818 ChemDiv2_001124 OC(=O)CC(Cc1ccccc1)c2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D03 compound treatment 0.189 -3.12E-4 -0.01 0.185 -0.00639 -0.37 -0.2677 -0.7253 1983819 ChemDiv2_001125 CCN1CCc2nc(SCC(=O)Nc3ccc(OC)cc3)c(C#N)cc2C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D04 compound treatment 0.195 0.00569 0.17 0.184 -0.00739 -0.43 -0.178 -0.386 1488658 ChemDiv2_001126 CC(C)COC(C(=O)O)(c1ccccc1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D05 compound treatment 0.181 -0.00831 -0.26 0.178 -0.0134 -0.77 -0.7275 -0.8933 1983820 ChemDiv2_001127 OCCn1c(=N)n(CCOc2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D06 compound treatment 0.164 -0.0253 -0.78 0.167 -0.0244 -1.41 -1.5465 -0.9609 1983821 ChemDiv2_001128 COc1ccc2[nH]c(nc2c1)c3cccc(N)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D07 compound treatment 0.177 -0.0123 -0.38 0.172 -0.0194 -1.12 -1.0596 -0.8964 1777404 ChemDiv2_001129 O=c1c2CCCc2[nH]c3cc(nn13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D08 compound treatment 0.184 -0.00531 -0.16 0.186 -0.00539 -0.31 -0.3356 -0.9548 1983822 ChemDiv2_001130 OC(=O)CCCC(=O)Nc1ccn(n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D09 compound treatment 0.187 -0.00231 -0.07 0.196 0.00461 0.27 0.1381 0.5008 1983823 ChemDiv2_001131 O=C1c2ccccc2-c3n[nH]c(=O)c4ccc(N5CCCC5)c1c34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D10 compound treatment 0.186 -0.00331 -0.1 0.184 -0.00739 -0.43 -0.3737 -0.852 1983824 ChemDiv2_001132 C1CCC(CC1)N2CCC(CC2)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D11 compound treatment 0.182 -0.00731 -0.22 0.192 6.13E-4 0.04 -0.134 -0.5886 1983825 ChemDiv2_001133 O=c1c(C#N)c(nc2SCCn21)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D12 compound treatment 0.183 -0.00631 -0.19 0.183 -0.00839 -0.48 -0.4798 -0.9194 1236638 ChemDiv2_001134 NC(=O)C1CN(C(=O)C1)c2ccc(OCC(=O)Nc3ccccc3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D13 compound treatment 0.181 -0.00831 -0.26 0.197 0.00561 0.32 0.0485 0.1174 1711380 ChemDiv2_001135 O=C1NC(=O)C(Nc2ccccc2)S1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D14 compound treatment 0.192 0.00269 0.08 0.18 -0.0114 -0.66 -0.4066 -0.6134 1983826 ChemDiv2_001136 CCOc1ccccc1NC(=O)C2CCN(CC2)C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D15 compound treatment 0.18 -0.00931 -0.29 0.179 -0.0124 -0.72 -0.7084 -0.9192 1983827 ChemDiv2_001137 OCC1CC=C(Cl)CC1CO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D16 compound treatment 0.189 -3.12E-4 -0.01 0.188 -0.00339 -0.2 -0.1451 -0.741 1983828 ChemDiv2_001138 OC(=O)CC(Cc1ccccc1)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D17 compound treatment 0.243 0.0537 1.65 0.243 0.0516 2.98 3.2755 0.9612 1983829 ChemDiv2_001139 CCOC(=O)CSc1nc2sc3CSC(C)(C)Cc3c2c(=O)n1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D18 compound treatment 0.181 -0.00831 -0.26 0.184 -0.00739 -0.43 -0.4825 -0.97 1983830 ChemDiv2_001140 CC1(C)CC(CCC(=O)Nc2ccccc2Cl)C(=O)O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D19 compound treatment 0.156 -0.0333 -1.02 0.148 -0.0434 -2.51 -2.4965 -0.9221 1983831 ChemDiv2_001141 COc1ccc(CNc2nccs2)c(O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D20 compound treatment 0.178 -0.0113 -0.35 0.186 -0.00539 -0.31 -0.466 -0.9984 1346914 ChemDiv2_001142 CC(=O)n1cc(Nc2ccccc2O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D21 compound treatment 0.145 -0.0443 -1.36 0.14 -0.0514 -2.97 -3.0624 -0.9377 1983832 ChemDiv2_001143 CC(C)n1nc(O)c2C(SCC(=O)Nc21)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D22 compound treatment 0.183 -0.00631 -0.19 0.189 -0.00239 -0.14 -0.2348 -0.9859 1983833 ChemDiv2_001144 COc1ccc(cc1)N2C(CC=C)c3cccc(C(=O)O)c3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D23 mock treatment 0.186 -0.00331 -0.1 0.18 -0.0114 -0.66 -0.5371 -0.807 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 D24 mock treatment 0.189 -3.12E-4 -0.01 0.187 -0.00439 -0.25 -0.186 -0.7334 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E01 compound treatment 0.192 0.00269 0.08 0.201 0.00961 0.56 0.4511 0.8035 1929317 ChemDiv2_001145 COc1ccccc1c2n[nH]c(=S)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E02 compound treatment 0.19 6.88E-4 0.02 0.185 -0.00639 -0.37 -0.2459 -0.6655 1983834 ChemDiv2_001146 CCOC(=O)c1ccc2nc3C(=O)c4ccccc4C(=O)c3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E03 compound treatment 0.189 -3.12E-4 -0.01 0.198 0.00661 0.38 0.2633 0.6891 1983835 ChemDiv2_001147 CCn1c(=N)n(CCOc2ccc(OC)cc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E04 compound treatment 0.185 -0.00431 -0.13 0.189 -0.00239 -0.14 -0.1913 -0.9998 1739786 ChemDiv2_001148 O=c1c2cc(sc2nc3c4ccccc4cnn13)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E05 compound treatment 0.187 -0.00231 -0.07 0.178 -0.0134 -0.77 -0.597 -0.7689 1593551 ChemDiv2_001149 COc1cc(cc(OC)c1OC)C2CC(=CC(=O)C2)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E06 compound treatment 0.185 -0.00431 -0.13 0.186 -0.00539 -0.31 -0.3138 -0.9277 1983836 ChemDiv2_001150 Fc1ccc(cc1)C2OC(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E07 compound treatment 0.185 -0.00431 -0.13 0.194 0.00261 0.15 0.0129 0.0644 1546701 ChemDiv2_001151 CCCOC(=O)C(C)Oc1ccc2c3CCCc3c(=O)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E08 compound treatment 0.189 -3.12E-4 -0.01 0.194 0.00261 0.15 0.0999 0.6607 1605454 ChemDiv2_001152 COC(=O)COc1ccc(=O)n(n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E09 compound treatment 0.186 -0.00331 -0.1 0.188 -0.00339 -0.2 -0.2104 -0.9538 1214345 ChemDiv2_001153 CC1(C)Cc2nc(NCCO)c(C#N)cc2CO1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E10 compound treatment 0.132 -0.0573 -1.76 0.148 -0.0434 -2.51 -3.0184 -0.9852 1199112 ChemDiv2_001154 CCOc1ccc(cc1)C2Sc3ccccc3NC4=C2C(=O)OC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E11 compound treatment 0.176 -0.0133 -0.41 0.168 -0.0234 -1.35 -1.2447 -0.8818 1983837 ChemDiv2_001155 COC(=O)Cn1cnc2cccc3cccc1c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E12 compound treatment 0.184 -0.00531 -0.16 0.192 6.13E-4 0.04 -0.0905 -0.5413 1983838 ChemDiv2_001156 CC/C(=N\O)/c1ccc(OCC=C)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E13 compound treatment 0.142 -0.0473 -1.46 0.156 -0.0354 -2.04 -2.4742 -0.9861 1983839 ChemDiv2_001157 Cc1nnc(nn1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E14 compound treatment 0.185 -0.00431 -0.13 0.188 -0.00339 -0.2 -0.2321 -0.9821 1298096 ChemDiv2_001158 OCCN(Cc1ccccc1)S(=O)(=O)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E15 compound treatment 0.182 -0.00731 -0.22 0.194 0.00261 0.15 -0.0523 -0.1931 1983840 ChemDiv2_001159 COc1ccc2n3CCNC4=NCCc(c43)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E16 compound treatment 0.228 0.0387 1.19 0.231 0.0396 2.29 2.4592 0.9536 1983841 ChemDiv2_001160 Cc1ccc(cc1)S(=O)(=O)NC2C(Sc3ncccn3)c4cccc5cccc2c45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E17 compound treatment 0.183 -0.00631 -0.19 0.179 -0.0124 -0.72 -0.6432 -0.8676 1983842 ChemDiv2_001161 CN(C)S(=O)(=O)C1CCS(=O)(=O)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E18 compound treatment 0.212 0.0227 0.7 0.251 0.0596 3.44 2.9281 0.8335 1983843 ChemDiv2_001162 CCOC(=O)c1cc(n[nH]1)c2ccc3OCCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E19 compound treatment 0.196 0.00669 0.21 0.184 -0.00739 -0.43 -0.1563 -0.3299 1550564 ChemDiv2_001163 CN(CCc1ccccn1)Cc2cccc(F)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E20 compound treatment 0.203 0.0137 0.42 0.2 0.00861 0.5 0.6494 0.9965 1370129 ChemDiv2_001164 Cc1cc(C)n(n1)C2=NS(=O)(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E21 compound treatment 0.186 -0.00331 -0.1 0.186 -0.00539 -0.31 -0.2921 -0.892 1402497 ChemDiv2_001165 CCOC(=O)C(C)n1cnc2sc3CCCc3c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E22 compound treatment 0.185 -0.00431 -0.13 0.191 -3.87E-4 -0.02 -0.1096 -0.8148 1221705 ChemDiv2_001166 COC(=O)c1ccc(OCC(O)CNS(=O)(=O)c2ccccc2C(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E23 mock treatment 0.184 -0.00531 -0.16 0.181 -0.0104 -0.6 -0.5398 -0.8681 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 E24 mock treatment 0.192 0.00269 0.08 0.197 0.00561 0.32 0.2877 0.8599 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F01 compound treatment 0.201 0.0117 0.36 0.199 0.00761 0.44 0.5651 0.995 1408197 ChemDiv2_001167 CCOC(=O)C1C(CC(O)(CC1=O)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F02 compound treatment 0.186 -0.00331 -0.1 0.198 0.00661 0.38 0.198 0.501 1983844 ChemDiv2_001168 CNC(=O)/C(=N\O)/c1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F03 compound treatment 0.167 -0.0223 -0.69 0.162 -0.0294 -1.7 -1.6855 -0.9206 1983845 ChemDiv2_001169 N/C(=N\O)/c1cn(Cc2ccccc2Cl)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F04 compound treatment 0.193 0.00369 0.11 0.19 -0.00139 -0.08 0.0235 0.1695 1205180 ChemDiv2_001170 CC1(C)CC(CCO1)N(Cc2ccccc2)C(=O)Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F05 compound treatment 0.182 -0.00731 -0.22 0.189 -0.00239 -0.14 -0.2565 -0.9724 1983846 ChemDiv2_001171 CC1(C)C/2(C)CCC1(C\C2=N/O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F06 compound treatment 0.194 0.00469 0.14 0.191 -3.87E-4 -0.02 0.0861 0.5904 1983847 ChemDiv2_001172 CCCOc1ccc(NC(=O)c2cc(=O)n(C)c(=NC)s2)cc1Br 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F07 compound treatment 0.212 0.0227 0.7 0.215 0.0236 1.36 1.4578 0.9516 1451381 ChemDiv2_001173 Cc1nn2c(=O)c3CCCc3[nH]c2c1c4ccc(Cl)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F08 compound treatment 0.193 0.00369 0.11 0.202 0.0106 0.61 0.5136 0.8239 1983848 ChemDiv2_001174 Cc1ccc(OCC(=O)N2CCC(CC2)N3CCCCCC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F09 compound treatment 0.175 -0.0143 -0.44 0.167 -0.0244 -1.41 -1.3073 -0.8858 1983849 ChemDiv2_001175 Oc1ccccc1Oc2ncc(Br)c(n2)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F10 compound treatment 0.19 6.88E-4 0.02 0.191 -3.87E-4 -0.02 -9.0E-4 -0.0279 1673886 ChemDiv2_001176 O=C1NCC(COc2cccc3ccccc23)O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F11 compound treatment 0.222 0.0327 1.01 0.228 0.0366 2.11 2.2062 0.9422 1983850 ChemDiv2_001177 CCOC(=O)c1nn(c2ccc(Cl)cc2)c(=O)c3c(N)scc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F12 compound treatment 0.194 0.00469 0.14 0.196 0.00461 0.27 0.2903 0.9584 1308543 ChemDiv2_001178 CCc1cccc(C)c1NC(=O)COC(=O)C2CN(C(=O)C2)c3ccc(Br)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F13 compound treatment 0.216 0.0267 0.82 0.241 0.0496 2.87 2.6067 0.8745 1983851 ChemDiv2_001179 COc1ccc(cc1)C2C3C(Sc4[nH]c(=O)sc24)C(=O)N(C3=O)c5ccc(Br)cc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F14 compound treatment 0.191 0.00169 0.05 0.185 -0.00639 -0.37 -0.2242 -0.6017 1983852 ChemDiv2_001180 Cc1ccccc1C(=O)N2CCC(CC2)C(=O)Nc3ccc(F)c(Cl)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F15 compound treatment 0.192 0.00269 0.08 0.194 0.00261 0.15 0.1652 0.9598 1983853 ChemDiv2_001181 Cc1ccccc1OCc2nnc3c4cnn(C)c4ncn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F16 compound treatment 0.192 0.00269 0.08 0.187 -0.00439 -0.25 -0.1207 -0.453 1983854 ChemDiv2_001182 NCCC(Cc1ccccc1)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F17 compound treatment 0.19 6.88E-4 0.02 0.18 -0.0114 -0.66 -0.4501 -0.684 1058740 ChemDiv2_001183 COc1ccc(cc1)n2cnnn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F18 compound treatment 0.186 -0.00331 -0.1 0.175 -0.0164 -0.95 -0.7413 -0.7787 1983855 ChemDiv2_001184 CC1CN(C)C(C)CC1n2nc(O)c3c(C)cc(C)nc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F19 compound treatment 0.234 0.0447 1.37 0.251 0.0596 3.44 3.4065 0.9189 1983856 ChemDiv2_001185 Oc1c(CNc2cnc3ccccc3c2)cccc1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F20 compound treatment 0.196 0.00669 0.21 0.188 -0.00339 -0.2 0.0071 0.025 1527638 ChemDiv2_001186 C=CCC(NCc1ccccc1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F21 compound treatment 0.073 -0.116 -3.58 0.085 -0.106 -6.14 -6.8745 -0.9668 1983857 ChemDiv2_001187 Oc1nn(C2CCCC2)c3NC(=O)CSC(c13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F22 compound treatment 0.185 -0.00431 -0.13 0.186 -0.00539 -0.31 -0.3138 -0.9277 1182186 ChemDiv2_001188 C(NC(Cc1ccccc1)c2ccccc2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F23 mock treatment 0.184 -0.00531 -0.16 0.192 6.13E-4 0.04 -0.0905 -0.5413 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 F24 mock treatment 0.192 0.00269 0.08 0.19 -0.00139 -0.08 0.0018 0.0156 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G01 compound treatment 0.188 -0.00131 -0.04 0.188 -0.00339 -0.2 -0.1669 -0.8354 1632136 ChemDiv2_001189 COc1ccc(cc1)c2n[nH]c(=S)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G02 compound treatment 0.188 -0.00131 -0.04 0.188 -0.00339 -0.2 -0.1669 -0.8354 1983858 ChemDiv2_001190 CCN(CC)c1ccc2nc3C(=O)c4ccccc4C(=O)c3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G03 compound treatment 0.178 -0.0113 -0.35 0.174 -0.0174 -1.0 -0.9561 -0.8996 1983859 ChemDiv2_001191 CN(C)Cc1cc2oc(=O)c3NCCCc3c2cc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G04 compound treatment 0.179 -0.0103 -0.32 0.191 -3.87E-4 -0.02 -0.2401 -0.7551 1277962 ChemDiv2_001192 O=c1c2ccccc2nc3c4ccccc4c(SCc5ccccc5)nn13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G05 compound treatment 0.186 -0.00331 -0.1 0.186 -0.00539 -0.31 -0.2921 -0.892 1983860 ChemDiv2_001193 CC(C)(C)c1ccc(cc1)C2CC(=CC(=O)C2)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G06 compound treatment 0.186 -0.00331 -0.1 0.178 -0.0134 -0.77 -0.6188 -0.7934 1187657 ChemDiv2_001194 O=S1(=O)C=C(SCCN2CCCCC2)c3ccccc31 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G07 compound treatment 0.236 0.0467 1.44 0.234 0.0426 2.46 2.7557 0.9671 1734973 ChemDiv2_001195 CC(Oc1ccc2c3CCCc3c(=O)oc2c1)C(=O)OC4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G08 compound treatment 0.199 0.00969 0.3 0.209 0.0176 1.02 0.93 0.8773 1983861 ChemDiv2_001196 CCc1nc2nonc2c3nc4ccccc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G09 compound treatment 0.185 -0.00431 -0.13 0.179 -0.0124 -0.72 -0.5997 -0.8241 1983862 ChemDiv2_001197 CCCCN1CC2CC=C(Cl)CC2C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G10 compound treatment 0.117 -0.0723 -2.22 0.135 -0.0564 -3.26 -3.8755 -0.9827 1983863 ChemDiv2_001198 N#Cc1c(ncc2cc3ccccc3nc12)N4CCCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G11 compound treatment 0.201 0.0117 0.36 0.2 0.00861 0.5 0.6059 0.9873 1983864 ChemDiv2_001199 CCn1cnc2cccc3cccc1c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G12 compound treatment 0.174 -0.0153 -0.47 0.179 -0.0124 -0.72 -0.8389 -0.9794 1983865 ChemDiv2_001200 O/N=C/1\C(=O)N(CC=C)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G13 compound treatment 0.173 -0.0163 -0.5 0.185 -0.00639 -0.37 -0.6156 -0.9886 1983866 ChemDiv2_001201 COc1ccc(cc1)C(=O)CC(C2C(=O)CCCC2=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G14 compound treatment 0.188 -0.00131 -0.04 0.193 0.00161 0.09 0.0373 0.3677 1270537 ChemDiv2_001202 Clc1ccc(Cn2c(=O)[nH]c3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G15 compound treatment 0.181 -0.00831 -0.26 0.179 -0.0124 -0.72 -0.6867 -0.9038 1983867 ChemDiv2_001203 Cc1ccc(cc1S(=O)(=O)NCC2CCCO2)c3n[nH]c(=O)c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G16 compound treatment 0.179 -0.0103 -0.32 0.185 -0.00639 -0.37 -0.4851 -0.9972 1721082 ChemDiv2_001204 Cc1nc2ccc(F)cc2cc1C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G17 compound treatment 0.199 0.00969 0.3 0.196 0.00461 0.27 0.3991 0.9984 1867192 ChemDiv2_001205 CN(C)CCNC(=O)c1c[nH]c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G18 compound treatment 0.176 -0.0133 -0.41 0.189 -0.00239 -0.14 -0.387 -0.8958 1331005 ChemDiv2_001206 CN(CCO)S(=O)(=O)c1ccc-2c(c1)C(=O)c3cc(ccc32)S(=O)(=O)N(C)CCO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G19 compound treatment 0.175 -0.0143 -0.44 0.191 -3.87E-4 -0.02 -0.3271 -0.7421 1983868 ChemDiv2_001207 Clc1ccc(CCNCc2ccncc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G20 compound treatment 0.135 -0.0543 -1.67 0.148 -0.0434 -2.51 -2.9531 -0.9806 1983869 ChemDiv2_001208 COC(=O)c1c(F)c(F)c(Oc2ccc(NC(=O)C)cc2)c(F)c1N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G21 compound treatment 0.188 -0.00131 -0.04 0.177 -0.0144 -0.83 -0.6161 -0.7406 1867974 ChemDiv2_001209 Cc1c(OC(=O)c2ccccc2)ccc3c4CCCc4c(=O)oc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G22 compound treatment 0.179 -0.0103 -0.32 0.183 -0.00839 -0.48 -0.5668 -0.9789 1983870 ChemDiv2_001210 O=C(N1CCCCC1)c2ccccc2S(=O)(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G23 mock treatment 0.184 -0.00531 -0.16 0.178 -0.0134 -0.77 -0.6623 -0.838 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 G24 mock treatment 0.183 -0.00631 -0.19 0.177 -0.0144 -0.83 -0.7249 -0.8494 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H01 compound treatment 0.206 0.0167 0.51 0.205 0.0136 0.79 0.9189 0.9786 1128208 ChemDiv2_001211 COc1ccc(cc1)C(=O)C2=C(O)C(=O)OC32C(=O)c4ccccc4C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H02 compound treatment 0.19 6.88E-4 0.02 0.189 -0.00239 -0.14 -0.0825 -0.5918 1983871 ChemDiv2_001212 O/N=C(\C(=O)NC1CCCCC1)/c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H03 compound treatment 0.18 -0.00931 -0.29 0.176 -0.0154 -0.89 -0.831 -0.8899 1617502 ChemDiv2_001213 NCc1nc2cc3ccccc3cc2[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H04 compound treatment 0.19 6.88E-4 0.02 0.195 0.00361 0.21 0.1625 0.7748 1575052 ChemDiv2_001214 CCOC(=O)C(C#N)C1(Cc2ccccc2)CCOC(C)(C)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H05 compound treatment 0.185 -0.00431 -0.13 0.185 -0.00639 -0.37 -0.3546 -0.9046 1291362 ChemDiv2_001215 CC1(C)C2(C)CCC1(OC2=O)C(=O)N3CC4(C)CC3CC(C)(C)C4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H06 compound treatment 0.185 -0.00431 -0.13 0.181 -0.0104 -0.6 -0.518 -0.8431 1983872 ChemDiv2_001216 Clc1ccc(OCCCC(=O)N2CCOCC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H07 compound treatment 0.175 -0.0143 -0.44 0.166 -0.0254 -1.47 -1.3481 -0.8806 1983873 ChemDiv2_001217 NC(=O)c1cc2cc(F)ccc2[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H08 compound treatment 0.179 -0.0103 -0.32 0.177 -0.0144 -0.83 -0.8119 -0.9128 1983874 ChemDiv2_001218 COc1ccccc1N2CCN(CC2)C3CCN(CC3)C4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H09 compound treatment 0.189 -3.12E-4 -0.01 0.181 -0.0104 -0.6 -0.431 -0.7183 1983875 ChemDiv2_001219 CC1(C)NC(C)(C)C(=C1)C(=O)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H10 compound treatment 0.191 0.00169 0.05 0.185 -0.00639 -0.37 -0.2242 -0.6017 1040712 ChemDiv2_001220 NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H11 compound treatment 0.188 -0.00131 -0.04 0.19 -0.00139 -0.08 -0.0852 -0.9496 1983876 ChemDiv2_001221 CCCCc1nccn1CCn2ccnc2CCCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H12 compound treatment 0.181 -0.00831 -0.26 0.179 -0.0124 -0.72 -0.6867 -0.9038 1486949 ChemDiv2_001222 CCOC(=O)Cc1c(C)nc2c(C#N)c(C)nn2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H13 compound treatment 0.188 -0.00131 -0.04 0.187 -0.00439 -0.25 -0.2077 -0.8095 1983877 ChemDiv2_001223 Cc1ccc(OC2CCS(=O)(=O)C2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H14 compound treatment 0.193 0.00369 0.11 0.191 -3.87E-4 -0.02 0.0644 0.557 1983878 ChemDiv2_001224 COc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)Nc3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H15 compound treatment 0.183 -0.00631 -0.19 0.183 -0.00839 -0.48 -0.4798 -0.9194 1983879 ChemDiv2_001225 Cc1ccc(cc1)c2nnc3c4cnn(Cc5ccccc5)c4ncn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H16 compound treatment 0.186 -0.00331 -0.1 0.19 -0.00139 -0.08 -0.1287 -0.9929 1517199 ChemDiv2_001226 CC1(C)CC(CCO1)C(CC(=O)N2CCCC2)Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H17 compound treatment 0.178 -0.0113 -0.35 0.19 -0.00139 -0.08 -0.3027 -0.8478 1983880 ChemDiv2_001227 OC(=O)c1ccccc1n2cnnn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H18 compound treatment 0.184 -0.00531 -0.16 0.18 -0.0114 -0.66 -0.5806 -0.8567 1983881 ChemDiv2_001228 Cc1cc(N)n(n1)C2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H19 compound treatment 0.194 0.00469 0.14 0.192 6.13E-4 0.04 0.127 0.8553 1983882 ChemDiv2_001229 COc1cccc(NC(=O)c2ccc3C(=O)N(C4CCCCC4)C(=O)c3c2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H20 compound treatment 0.191 0.00169 0.05 0.191 -3.87E-4 -0.02 0.0209 0.3696 1983883 ChemDiv2_001230 CC(=O)N(C(CC=C)c1ccco1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H21 compound treatment 0.186 -0.00331 -0.1 0.182 -0.00939 -0.54 -0.4554 -0.8255 1983884 ChemDiv2_001231 OC(C(CN1CCCCC1)CN2CCCCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H22 compound treatment 0.185 -0.00431 -0.13 0.179 -0.0124 -0.72 -0.5997 -0.8241 1983885 ChemDiv2_001232 COC(=O)c1sc(c(C(=O)OC)c1C)S(=O)(=O)NC(C)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H23 mock treatment 0.191 0.00169 0.05 0.181 -0.0104 -0.6 -0.3875 -0.6435 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 H24 mock treatment 0.178 -0.0113 -0.35 0.188 -0.00339 -0.2 -0.3843 -0.9629 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I01 compound treatment 0.203 0.0137 0.42 0.194 0.00261 0.15 0.4044 0.9043 1983886 ChemDiv2_001233 Cc1ccc(cc1)c2n[nH]c(=S)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I02 compound treatment 0.204 0.0147 0.45 0.192 6.13E-4 0.04 0.3444 0.7602 1983887 ChemDiv2_001234 CS[c+]1cc(oc(c1)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I03 compound treatment 0.186 -0.00331 -0.1 0.19 -0.00139 -0.08 -0.1287 -0.9929 1616921 ChemDiv2_001235 O=c1[nH]c(nc2ncn(Cc3ccccc3)c12)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I04 compound treatment 0.187 -0.00231 -0.07 0.189 -0.00239 -0.14 -0.1478 -0.9526 1983888 ChemDiv2_001236 COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C41C(=O)N(C)c5ccccc54 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I05 compound treatment 0.185 -0.00431 -0.13 0.181 -0.0104 -0.6 -0.518 -0.8431 1983889 ChemDiv2_001237 CN(C)CC#CCC1(O)c2ccccc2-c3ccccc31 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I06 compound treatment 0.189 -3.12E-4 -0.01 0.188 -0.00339 -0.2 -0.1451 -0.741 1983890 ChemDiv2_001238 CCOC(=O)N1CCc2c(C(=O)Nc3cc(OC)ccc3OC)c(NC(=O)c4ccco4)sc2C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I07 compound treatment 0.191 0.00169 0.05 0.178 -0.0134 -0.77 -0.5101 -0.6582 1035063 ChemDiv2_001239 Cc1ccc(cc1)c2csc(=N)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I08 compound treatment 0.181 -0.00831 -0.26 0.188 -0.00339 -0.2 -0.3191 -0.9913 1548344 ChemDiv2_001240 COC(=O)Cn1c(C)nc(=O)c(c1C)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I09 compound treatment 0.185 -0.00431 -0.13 0.191 -3.87E-4 -0.02 -0.1096 -0.8148 1576404 ChemDiv2_001241 CCc1nc(C)cc(N)c1OCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I10 compound treatment 0.182 -0.00731 -0.22 0.181 -0.0104 -0.6 -0.5833 -0.9103 1983891 ChemDiv2_001242 CCOC(=O)c1sc(C)c2c(=O)[nH]c(nc12)c3ccc(SC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I11 compound treatment 0.185 -0.00431 -0.13 0.184 -0.00739 -0.43 -0.3955 -0.8851 1983892 ChemDiv2_001243 CCOC(=O)C1(CC(=O)c2ccc(F)cc2)C(c3ccccc3)c4ccccc4OC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I12 compound treatment 0.17 -0.0193 -0.59 0.189 -0.00239 -0.14 -0.5175 -0.8487 1983893 ChemDiv2_001244 COc1ccc(NC(=O)CC(c2ccco2)c3ccccc3OC)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I13 compound treatment 0.185 -0.00431 -0.13 0.197 0.00561 0.32 0.1355 0.3867 1983894 ChemDiv2_001245 CCOC(=O)c1cn2nc(sc3c(F)c(F)c(F)c(c1=O)c32)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I14 compound treatment 0.189 -3.12E-4 -0.01 0.193 0.00161 0.09 0.0591 0.6308 1645696 ChemDiv2_001246 OC(=O)c1ccc(CN2C(=O)CSC2=S)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I15 compound treatment 0.175 -0.0143 -0.44 0.178 -0.0134 -0.77 -0.858 -0.9643 1983895 ChemDiv2_001247 COC(=O)OC1CS(=O)(=O)C=C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I16 compound treatment 0.214 0.0247 0.76 0.209 0.0176 1.02 1.2562 0.9896 1871711 ChemDiv2_001248 OCCSc1c(c2ccccc2)c3cc(Cl)ccc3[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I17 compound treatment 0.185 -0.00431 -0.13 0.197 0.00561 0.32 0.1355 0.3867 1867193 ChemDiv2_001249 CN(C)CCOC(=O)c1c[nH]c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I18 compound treatment 0.192 0.00269 0.08 0.204 0.0126 0.73 0.5736 0.7823 1182511 ChemDiv2_001250 ON=C1c2cc(ccc2-c3ccc(cc13)S(=O)(=O)N4CCCC4)S(=O)(=O)N5CCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I19 compound treatment 0.211 0.0217 0.67 0.228 0.0366 2.11 1.967 0.8871 1983896 ChemDiv2_001251 Cc1cc(Br)ccc1NCc2cccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I20 compound treatment 0.186 -0.00331 -0.1 0.191 -3.87E-4 -0.02 -0.0878 -0.8423 1656441 ChemDiv2_001252 Nc1nc(O)c(CC(=O)O)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I21 compound treatment 0.184 -0.00531 -0.16 0.188 -0.00339 -0.2 -0.2539 -0.996 1867737 ChemDiv2_001253 COc1cc(COc2ccc3c(C)c(CC(=O)O)c(=O)oc3c2C)cc(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I22 compound treatment 0.185 -0.00431 -0.13 0.183 -0.00839 -0.48 -0.4363 -0.8687 1461197 ChemDiv2_001254 OC(=O)CSCC(=O)N1CCOCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I23 mock treatment 0.184 -0.00531 -0.16 0.191 -3.87E-4 -0.02 -0.1313 -0.7964 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 I24 mock treatment 0.191 0.00169 0.05 0.207 0.0156 0.9 0.6744 0.7466 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J01 compound treatment 0.237 0.0477 1.47 0.234 0.0426 2.46 2.7775 0.9694 1661930 ChemDiv2_001255 OC1=C(C(=O)c2ccc(Br)cc2)C3(OC1=O)C(=O)c4ccccc4C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J02 compound treatment 0.189 -3.12E-4 -0.01 0.186 -0.00539 -0.31 -0.2268 -0.7286 1983897 ChemDiv2_001256 O/N=C(\C(=O)NCCc1ccccc1)/c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J03 compound treatment 0.181 -0.00831 -0.26 0.189 -0.00239 -0.14 -0.2783 -0.958 1983898 ChemDiv2_001257 NC(=O)Cn1c(CCCCc2nc3ccccc3n2CC(=O)N)nc4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J04 compound treatment 0.18 -0.00931 -0.29 0.183 -0.00839 -0.48 -0.5451 -0.9685 1983899 ChemDiv2_001258 CCOC(=O)c1oc2CCCC(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J05 compound treatment 0.164 -0.0253 -0.78 0.17 -0.0214 -1.24 -1.424 -0.9752 1983900 ChemDiv2_001259 O/N=C/c1ccc2cccc(OCc3ccccc3)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J06 compound treatment 0.188 -0.00131 -0.04 0.178 -0.0134 -0.77 -0.5753 -0.743 1983901 ChemDiv2_001260 Cc1ccc(OCCCC(=O)N2CCOCC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J07 compound treatment 0.189 -3.12E-4 -0.01 0.189 -0.00239 -0.14 -0.1043 -0.7546 1983902 ChemDiv2_001261 NC(=O)c1ccc(cc1)n2nnnc2SCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J08 compound treatment 0.184 -0.00531 -0.16 0.182 -0.00939 -0.54 -0.4989 -0.8811 1983903 ChemDiv2_001262 COc1ccc(Br)cc1CN2CCC(CC2)N3CCN(CCO)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J09 compound treatment 0.188 -0.00131 -0.04 0.189 -0.00239 -0.14 -0.126 -0.8773 1983904 ChemDiv2_001263 Oc1ccc2ccccc2c1CC3CCCCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J10 compound treatment 0.186 -0.00331 -0.1 0.18 -0.0114 -0.66 -0.5371 -0.807 1473099 ChemDiv2_001264 OC(=O)c1cccc(c1)C(=O)c2cccc(c2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J11 compound treatment 0.166 -0.0233 -0.72 0.163 -0.0284 -1.64 -1.6664 -0.9312 1983905 ChemDiv2_001265 O(c1ccc2[nH]cnc2c1)c3ccc4nc[nH]c4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J12 compound treatment 0.187 -0.00231 -0.07 0.183 -0.00839 -0.48 -0.3928 -0.8023 1190212 ChemDiv2_001266 Cc1cc(=O)n2ncc(c3ccccc3)c2[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J13 compound treatment 0.18 -0.00931 -0.29 0.178 -0.0134 -0.77 -0.7493 -0.9087 1347362 ChemDiv2_001267 COc1cc2CCN(Cc2cc1OC)C(=O)C(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J14 compound treatment 0.183 -0.00631 -0.19 0.177 -0.0144 -0.83 -0.7249 -0.8494 1983906 ChemDiv2_001268 COC(=O)c1cc(=O)nc2sccn12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J15 compound treatment 0.214 0.0247 0.76 0.221 0.0296 1.71 1.7463 0.9332 1983907 ChemDiv2_001269 CC(C)c1ccc(C)cc1OCc2nnc3c4cnn(Cc5ccccc5)c4ncn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J16 compound treatment 0.183 -0.00631 -0.19 0.18 -0.0114 -0.66 -0.6023 -0.8784 1187556 ChemDiv2_001270 Cc1ccccc1NC(=O)CC(Cc2ccccc2)C3CCOC(C)(C)C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J17 compound treatment 0.176 -0.0133 -0.41 0.191 -3.87E-4 -0.02 -0.3053 -0.7446 1983908 ChemDiv2_001271 C=CCSc1nnc-2c(OC=Nc3ccccc32)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J18 compound treatment 0.185 -0.00431 -0.13 0.184 -0.00739 -0.43 -0.3955 -0.8851 1983909 ChemDiv2_001272 Cc1nn(C2CCCCC2)c3nc(C)cc(C)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J19 compound treatment 0.165 -0.0243 -0.75 0.16 -0.0314 -1.81 -1.8106 -0.9233 1983910 ChemDiv2_001273 COc1cc(ccc1OC(=O)C)C(=O)Nc2cccc(c2)c3nnc(o3)c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J20 compound treatment 0.183 -0.00631 -0.19 0.185 -0.00639 -0.37 -0.3981 -0.955 1232640 ChemDiv2_001274 CC1CC2N(Cc3ccccc13)C(=O)c4c2cccc4C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J21 compound treatment 0.187 -0.00231 -0.07 0.178 -0.0134 -0.77 -0.597 -0.7689 1277719 ChemDiv2_001275 OC1CCCCC1N2CCC(C2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J22 compound treatment 0.183 -0.00631 -0.19 0.181 -0.0104 -0.6 -0.5615 -0.8905 1983911 ChemDiv2_001276 COC(=O)Nc1ccccc1C(=O)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J23 mock treatment 0.184 -0.00531 -0.16 0.18 -0.0114 -0.66 -0.5806 -0.8567 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 J24 mock treatment 0.192 0.00269 0.08 0.206 0.0146 0.84 0.6553 0.7727 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K01 compound treatment 0.218 0.0287 0.88 0.203 0.0116 0.67 1.0982 0.9909 1983912 ChemDiv2_001277 S=c1[nH]nc(Cc2ccccc2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K02 compound treatment 0.187 -0.00231 -0.07 0.195 0.00361 0.21 0.0973 0.4412 1983913 ChemDiv2_001278 CCOc1ccc(cc1c2nc(=O)c3n(C)nc(c3[nH]2)C(C)(C)C)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K03 compound treatment 0.194 0.00469 0.14 0.195 0.00361 0.21 0.2495 0.9837 1983914 ChemDiv2_001279 CNc1nc2ncn(Cc3ccccc3)c2c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K04 compound treatment 0.189 -3.12E-4 -0.01 0.187 -0.00439 -0.25 -0.186 -0.7334 1351768 ChemDiv2_001280 COc1ccc2cnn(c3nc4ccccc4s3)c(=O)c2c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K05 compound treatment 0.184 -0.00531 -0.16 0.178 -0.0134 -0.77 -0.6623 -0.838 1145885 ChemDiv2_001281 OC(=O)c1cccc(c1)c2cc3ccccc3oc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K06 compound treatment 0.189 -3.12E-4 -0.01 0.188 -0.00339 -0.2 -0.1451 -0.741 1983915 ChemDiv2_001282 CSc1nc(C)c2cc(C)oc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K07 compound treatment 0.184 -0.00531 -0.16 0.155 -0.0364 -2.1 -1.6017 -0.7598 1983916 ChemDiv2_001283 O=C1C2=C(NC(=O)SC2c3ccccc3)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K08 compound treatment 0.191 0.00169 0.05 0.183 -0.00839 -0.48 -0.3058 -0.6278 1983917 ChemDiv2_001284 Cc1nc(n(n1)c2ccccc2)C(C)(C)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K09 compound treatment 0.13 -0.0593 -1.82 0.126 -0.0654 -3.78 -3.9604 -0.9443 1723894 ChemDiv2_001285 Cc1ccc(Cc2cnc(CN3CCCCC3)c(O)c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K10 compound treatment 0.181 -0.00831 -0.26 0.185 -0.00639 -0.37 -0.4416 -0.9839 1983918 ChemDiv2_001286 CCC(CO)n1cnnc1c2ccncc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K11 compound treatment 0.183 -0.00631 -0.19 0.184 -0.00739 -0.43 -0.439 -0.9365 1983919 ChemDiv2_001287 COC(=O)C1=C(O)CCN(C)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K12 compound treatment 0.198 0.00869 0.27 0.209 0.0176 1.02 0.9083 0.8635 1983920 ChemDiv2_001288 COc1ccc(NC(=O)CC(c2ccco2)c3ccc(F)cc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K13 compound treatment 0.2 0.0107 0.33 0.191 -3.87E-4 -0.02 0.2166 0.6575 1528670 ChemDiv2_001289 CCOc1cccc(=O)c2c(C)[nH]c(C)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K14 compound treatment 0.199 0.00969 0.3 0.203 0.0116 0.67 0.685 0.9333 1180259 ChemDiv2_001290 COc1ccc(cc1OC)C(Nc2cc(C)on2)c3c(C)[nH]c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K15 compound treatment 0.183 -0.00631 -0.19 0.184 -0.00739 -0.43 -0.439 -0.9365 1983921 ChemDiv2_001291 COC(=O)OC1CCS(=O)(=O)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K16 compound treatment 0.187 -0.00231 -0.07 0.186 -0.00539 -0.31 -0.2703 -0.8469 1983922 ChemDiv2_001292 CC1C(Cc2ccc(C)cc2)C(=O)N(C1=O)c3ccc(cc3)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K17 compound treatment 0.181 -0.00831 -0.26 0.181 -0.0104 -0.6 -0.605 -0.9277 1659475 ChemDiv2_001293 CN(CCc1ccccn1)Cc2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K18 compound treatment 0.235 0.0457 1.41 0.222 0.0306 1.77 2.2439 0.9935 1718405 ChemDiv2_001294 NC(=O)c1cc(nc2ccccc12)c3ccc(COc4ccccc4)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K19 compound treatment 0.188 -0.00131 -0.04 0.193 0.00161 0.09 0.0373 0.3677 1983923 ChemDiv2_001295 Clc1cc(oc(=O)c1Cl)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K20 compound treatment 0.188 -0.00131 -0.04 0.178 -0.0134 -0.77 -0.5753 -0.743 1983924 ChemDiv2_001296 C/C(=N\O)/c1cn(C)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K21 compound treatment 0.177 -0.0123 -0.38 0.182 -0.00939 -0.54 -0.6511 -0.9846 1252974 ChemDiv2_001297 COC(=O)c1ccc(COc2ccc3ccc(=O)oc3c2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K22 compound treatment 0.183 -0.00631 -0.19 0.184 -0.00739 -0.43 -0.439 -0.9365 1503924 ChemDiv2_001298 OC(=O)CCCC(=O)N1CCCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K23 mock treatment 0.176 -0.0133 -0.41 0.185 -0.00639 -0.37 -0.5504 -0.9986 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 K24 mock treatment 0.21 0.0207 0.64 0.206 0.0146 0.84 1.0467 0.9903 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L01 compound treatment 0.234 0.0447 1.37 0.198 0.00661 0.38 1.2419 0.8706 1785504 ChemDiv2_001299 CC(=O)N1C(Cc2ccccc2)C(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L02 compound treatment 0.187 -0.00231 -0.07 0.19 -0.00139 -0.08 -0.1069 -0.9982 1983925 ChemDiv2_001300 O/N=C(\C(=O)NCCN1CCCCC1)/c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L03 compound treatment 0.186 -0.00331 -0.1 0.199 0.00761 0.44 0.2389 0.5293 1242120 ChemDiv2_001301 O=C(Nc1ccc2nsnc2c1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L04 compound treatment 0.173 -0.0163 -0.5 0.177 -0.0144 -0.83 -0.9423 -0.9708 1445441 ChemDiv2_001302 CCN(CC)Cc1cc(CCNC(=O)c2ccc(Cl)cc2)ccc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L05 compound treatment 0.192 0.00269 0.08 0.191 -3.87E-4 -0.02 0.0426 0.4979 1118842 ChemDiv2_001303 OC(=O)c1ccc2C(=O)OC(c2c1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L06 compound treatment 0.198 0.00869 0.27 0.19 -0.00139 -0.08 0.1323 0.4742 1246752 ChemDiv2_001304 Brc1ccc2ncn(CC(=O)OCc3ccccc3)c(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L07 compound treatment 0.186 -0.00331 -0.1 0.19 -0.00139 -0.08 -0.1287 -0.9929 1983926 ChemDiv2_001305 OC(C(CC(=O)O)C(=O)O)c1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L08 compound treatment 0.184 -0.00531 -0.16 0.187 -0.00439 -0.25 -0.2947 -0.9775 1983927 ChemDiv2_001306 COc1ccc(CN2CCC(CC2)N3CCN(CCO)CC3)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L09 compound treatment 0.198 0.00869 0.27 0.198 0.00661 0.38 0.459 0.9847 1983928 ChemDiv2_001307 CC(C)COC(=O)CCc1c(C)nc(N)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L10 compound treatment 0.188 -0.00131 -0.04 0.182 -0.00939 -0.54 -0.4119 -0.7577 1983929 ChemDiv2_001308 OC(CNC(=O)c1ccccc1C(=O)O)COc2ccc3ccccc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L11 compound treatment 0.187 -0.00231 -0.07 0.185 -0.00639 -0.37 -0.3112 -0.8282 1983930 ChemDiv2_001309 CSCn1c(C)nc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L12 compound treatment 0.184 -0.00531 -0.16 0.182 -0.00939 -0.54 -0.4989 -0.8811 1983931 ChemDiv2_001310 Cc1nn2c(=O)c(Cc3ccccc3)c(C)[nH]c2c1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L13 compound treatment 0.191 0.00169 0.05 0.185 -0.00639 -0.37 -0.2242 -0.6017 1158203 ChemDiv2_001311 Cc1nn2c(SCC2(O)c3ccccc3)nc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L14 compound treatment 0.182 -0.00731 -0.22 0.186 -0.00539 -0.31 -0.379 -0.9873 1983932 ChemDiv2_001312 CC1(C)COC(=N1)Nc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L15 compound treatment 0.19 6.88E-4 0.02 0.191 -3.87E-4 -0.02 -9.0E-4 -0.0279 1983933 ChemDiv2_001313 Clc1ccc(OCc2nnc3c4cnn(c5ccccc5)c4ncn23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L16 compound treatment 0.196 0.00669 0.21 0.187 -0.00439 -0.25 -0.0337 -0.1034 1983934 ChemDiv2_001314 CCOC(=O)C(C#N)C(Cc1ccccc1)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L17 compound treatment 0.196 0.00669 0.21 0.194 0.00261 0.15 0.2521 0.9884 1983935 ChemDiv2_001315 CC(C)CSc1ncnc2c3cc4COC(C)(C)Cc4nc3sc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L18 compound treatment 0.177 -0.0123 -0.38 0.188 -0.00339 -0.2 -0.4061 -0.9528 1360391 ChemDiv2_001316 OC(=O)c1cccc(c1)S(=O)(=O)N2Cc3ccccc3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L19 compound treatment 0.186 -0.00331 -0.1 0.184 -0.00739 -0.43 -0.3737 -0.852 1983936 ChemDiv2_001317 CC(C)(C)c1cc(Cl)c(O)c(NC(=O)c2cncc(Br)c2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L20 compound treatment 0.187 -0.00231 -0.07 0.188 -0.00339 -0.2 -0.1886 -0.9061 1518347 ChemDiv2_001318 CC(CC=C)(NCc1ccccc1)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L21 compound treatment 0.188 -0.00131 -0.04 0.179 -0.0124 -0.72 -0.5345 -0.7458 1983937 ChemDiv2_001319 CCOc1cc(cc(OCC)c1OCC)C(=O)Oc2cc(=O)oc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L22 compound treatment 0.189 -3.12E-4 -0.01 0.19 -0.00139 -0.08 -0.0634 -0.7863 1983938 ChemDiv2_001320 CCc1cccc2/C(=N/O)/C(=O)Nc21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L23 mock treatment 0.185 -0.00431 -0.13 0.194 0.00261 0.15 0.0129 0.0644 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 L24 mock treatment 0.21 0.0207 0.64 0.2 0.00861 0.5 0.8017 0.9926 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M01 compound treatment 0.229 0.0397 1.22 0.197 0.00561 0.32 1.0923 0.8649 1396886 ChemDiv2_001321 Cc1ccc(c2ccccc2)n1c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M02 compound treatment 0.19 6.88E-4 0.02 0.196 0.00461 0.27 0.2034 0.7608 1983939 ChemDiv2_001322 C[c+]1cc(oc(c1)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M03 compound treatment 0.186 -0.00331 -0.1 0.188 -0.00339 -0.2 -0.2104 -0.9538 1983940 ChemDiv2_001323 O/N=C/c1cn(CC(=O)N2CCOCC2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M04 compound treatment 0.19 6.88E-4 0.02 0.192 6.13E-4 0.04 0.04 0.9697 1141517 ChemDiv2_001324 CC(C)(O)C1CCC2(C)CC1CC(=O)O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M05 compound treatment 0.184 -0.00531 -0.16 0.188 -0.00339 -0.2 -0.2539 -0.996 1467457 ChemDiv2_001325 COc1ccc(CCNc2nc(C)cc(=O)[nH]2)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M06 compound treatment 0.143 -0.0463 -1.42 0.171 -0.0204 -1.18 -1.8398 -0.9955 1417278 ChemDiv2_001326 O=C(COc1ccc2oc3CCCCc3c2c1)Nc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M07 compound treatment 0.182 -0.00731 -0.22 0.186 -0.00539 -0.31 -0.379 -0.9873 1983941 ChemDiv2_001327 Cc1cc(=O)nc(Nc2nc3ccccc3s2)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M08 compound treatment 0.182 -0.00731 -0.22 0.183 -0.00839 -0.48 -0.5016 -0.9391 1983942 ChemDiv2_001328 CC1(C)CC(=O)c2c(onc2C1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M09 compound treatment 0.187 -0.00231 -0.07 0.187 -0.00439 -0.25 -0.2295 -0.8719 1277810 ChemDiv2_001329 COc1ccccc1C2(CCNC(=O)c3ccccc3C(=O)O)CCOC(C)(C)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M10 compound treatment 0.184 -0.00531 -0.16 0.191 -3.87E-4 -0.02 -0.1313 -0.7964 1730648 ChemDiv2_001330 Cc1ccc2n3CCN(CCC#N)c4cccc(c2c1)c43 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M11 compound treatment 0.184 -0.00531 -0.16 0.188 -0.00339 -0.2 -0.2539 -0.996 1983943 ChemDiv2_001331 Cc1c(CO)cnn1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M12 compound treatment 0.2 0.0107 0.33 0.201 0.00961 0.56 0.625 0.9687 1983944 ChemDiv2_001332 CC(=O)N(CCC(Cc1ccccc1)c2ccco2)C(=O)Cc3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M13 compound treatment 0.182 -0.00731 -0.22 0.184 -0.00739 -0.43 -0.4607 -0.9552 1983945 ChemDiv2_001333 Cc1nc2nc(C)n(c3ccccc3)c2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M14 compound treatment 0.169 -0.0203 -0.62 0.169 -0.0224 -1.29 -1.3561 -0.9443 1488058 ChemDiv2_001334 Cc1[nH]c2ccccc2c1C(Nc3cc(C)ccn3)c4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M15 compound treatment 0.185 -0.00431 -0.13 0.184 -0.00739 -0.43 -0.3955 -0.8851 1020700 ChemDiv2_001335 O=S1(=O)CCC(C1)OC2CCS(=O)(=O)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M16 compound treatment 0.184 -0.00531 -0.16 0.186 -0.00539 -0.31 -0.3356 -0.9548 1786227 ChemDiv2_001336 CCC(C)n1c(=O)[nH]c2n(C)c(=O)n(C)c(=O)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M17 compound treatment 0.188 -0.00131 -0.04 0.186 -0.00539 -0.31 -0.2486 -0.7922 1545547 ChemDiv2_001337 CCOc1ccccc1CN(C)CCc2ccccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M18 compound treatment 0.196 0.00669 0.21 0.191 -3.87E-4 -0.02 0.1296 0.6265 1983946 ChemDiv2_001338 Cc1ccc(NC(=O)C/C(=N/O)/N)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M19 compound treatment 0.185 -0.00431 -0.13 0.197 0.00561 0.32 0.1355 0.3867 1983947 ChemDiv2_001339 CC(C)N(C(C)C)C(=O)C1CC(=O)OC21CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M20 compound treatment 0.162 -0.0273 -0.84 0.162 -0.0294 -1.7 -1.7942 -0.9474 1699619 ChemDiv2_001340 Cc1[nH]c2ccc(CN)cc2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M21 compound treatment 0.183 -0.00631 -0.19 0.181 -0.0104 -0.6 -0.5615 -0.8905 1418014 ChemDiv2_001341 COC(=O)c1cc(COc2ccc3ccc(=O)oc3c2)c(C)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M22 compound treatment 0.186 -0.00331 -0.1 0.186 -0.00539 -0.31 -0.2921 -0.892 1588606 ChemDiv2_001342 CN(C)c1ncn(Cc2c(Cl)cccc2Cl)c3ncnc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M23 mock treatment 0.182 -0.00731 -0.22 0.188 -0.00339 -0.2 -0.2974 -0.9976 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 M24 mock treatment 0.187 -0.00231 -0.07 0.219 0.0276 1.59 1.0775 0.6749 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N01 compound treatment 0.197 0.00769 0.24 0.201 0.00961 0.56 0.5598 0.9276 1983948 ChemDiv2_001343 CN(C)c1cc(C)nc(N2CCCCC2)c1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N02 compound treatment 0.188 -0.00131 -0.04 0.198 0.00661 0.38 0.2415 0.6289 1983949 ChemDiv2_001344 O=C(NCCCn1ccnc1)c2ccncc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N03 compound treatment 0.186 -0.00331 -0.1 0.191 -3.87E-4 -0.02 -0.0878 -0.8423 1983950 ChemDiv2_001345 CCCCn1c(=N)n(CC(=O)N)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N04 compound treatment 0.176 -0.0133 -0.41 0.181 -0.0104 -0.6 -0.7137 -0.9826 1359801 ChemDiv2_001346 COC(=O)N(C)CCCC1(C)C(=O)N(C)c2ccc(O)cc21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N05 compound treatment 0.192 0.00269 0.08 0.189 -0.00239 -0.14 -0.039 -0.2429 1983951 ChemDiv2_001347 O=c1nc(nc([nH]1)N2CCCCCC2)N3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N06 compound treatment 0.19 6.88E-4 0.02 0.189 -0.00239 -0.14 -0.0825 -0.5918 1983952 ChemDiv2_001348 COc1ccc(cc1)C(NC(=O)CCCN2C(=O)c3ccccc3C2=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N07 compound treatment 0.175 -0.0143 -0.44 0.175 -0.0164 -0.95 -0.9805 -0.9393 1867761 ChemDiv2_001349 COC(=O)Cc1c(C)c2ccc(O)cc2oc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N08 compound treatment 0.178 -0.0113 -0.35 0.168 -0.0234 -1.35 -1.2012 -0.8611 1983953 ChemDiv2_001350 CCn1c2ccccc2c3cc(CN4CCC(CC4)N5CCN(CCO)CC5)ccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N09 compound treatment 0.186 -0.00331 -0.1 0.186 -0.00539 -0.31 -0.2921 -0.892 1983954 ChemDiv2_001351 CCC(Sc1nnnn1c2ccccc2)C(=O)Nc3ccccc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N10 compound treatment 0.189 -3.12E-4 -0.01 0.184 -0.00739 -0.43 -0.3085 -0.7229 1983955 ChemDiv2_001352 CCOc1ccc(NC(=O)CC2CC(C)(C)OC2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N11 compound treatment 0.202 0.0127 0.39 0.201 0.00961 0.56 0.6685 0.9851 1983956 ChemDiv2_001353 CC(=O)Nc1ccccc1C(=O)OCC(=O)Nc2ccc(cc2)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N12 compound treatment 0.195 0.00569 0.17 0.193 0.00161 0.09 0.1896 0.9565 1983957 ChemDiv2_001354 COCc1cc(=O)n2ncc(c3ccc(Cl)cc3)c2[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N13 compound treatment 0.197 0.00769 0.24 0.193 0.00161 0.09 0.2331 0.9171 1284482 ChemDiv2_001355 CC(C)CNc1nnnc2c1sc3nc(N4CCOCC4)c5CCCCc5c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N14 compound treatment 0.199 0.00969 0.3 0.199 0.00761 0.44 0.5216 0.982 1983958 ChemDiv2_001356 COc1cccc(NC(=O)C2CC(=O)n3cnnc3S2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N15 compound treatment 0.187 -0.00231 -0.07 0.187 -0.00439 -0.25 -0.2295 -0.8719 1983959 ChemDiv2_001357 Cc1cccc(C)c1OCc2nnc3c4cnn(c5ccccc5)c4ncn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N16 compound treatment 0.195 0.00569 0.17 0.19 -0.00139 -0.08 0.067 0.3484 1216051 ChemDiv2_001358 CCOC(=O)C(C#N)C(c1ccco1)c2ccccc2OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N17 compound treatment 0.188 -0.00131 -0.04 0.195 0.00361 0.21 0.119 0.56 1006245 ChemDiv2_001359 Oc1ccc(CNC2CCCCC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N18 compound treatment 0.224 0.0347 1.07 0.23 0.0386 2.23 2.3314 0.943 1983960 ChemDiv2_001360 COC(=O)NC1c2ccccc2Oc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N19 compound treatment 0.202 0.0127 0.39 0.194 0.00261 0.15 0.3826 0.9146 1983961 ChemDiv2_001361 Cc1ccc(OC(=O)C(CCS(=O)(=O)C)N2C(=O)c3ccccc3C2=O)c(c1)n4nc5ccccc5n4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N20 compound treatment 0.186 -0.00331 -0.1 0.185 -0.00639 -0.37 -0.3329 -0.8698 1983962 ChemDiv2_001362 Cc1cccc(NC(CC=C)c2ccco2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N21 compound treatment 0.19 6.88E-4 0.02 0.195 0.00361 0.21 0.1625 0.7748 1983963 ChemDiv2_001363 CC(CC(=O)O)CC(=O)Nc1ccc(cc1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N22 compound treatment 0.185 -0.00431 -0.13 0.183 -0.00839 -0.48 -0.4363 -0.8687 1983964 ChemDiv2_001364 CN(C)c1nc(Nc2ccc(F)cc2)nc(n1)n3cccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N23 mock treatment 0.181 -0.00831 -0.26 0.181 -0.0104 -0.6 -0.605 -0.9277 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 N24 mock treatment 0.181 -0.00831 -0.26 0.206 0.0146 0.84 0.4161 0.4718 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O01 compound treatment 0.218 0.0287 0.88 0.193 0.00161 0.09 0.6897 0.7774 1983965 ChemDiv2_001365 CC(C)C1C(=C(N)SC(=C1C#N)N)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O02 compound treatment 0.216 0.0267 0.82 0.193 0.00161 0.09 0.6462 0.7823 1983966 ChemDiv2_001366 COc1ccccc1NC(=O)CSC2=NC(=O)CC(N2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O03 compound treatment 0.186 -0.00331 -0.1 0.189 -0.00239 -0.14 -0.1695 -0.9889 1870793 ChemDiv2_001367 COC(=O)c1cc(OC)c(OC)cc1n2cnc3cc(OC)c(OC)cc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O04 compound treatment 0.188 -0.00131 -0.04 0.186 -0.00539 -0.31 -0.2486 -0.7922 1983967 ChemDiv2_001368 Cc1nn2c(csc2nc1=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O05 compound treatment 0.197 0.00769 0.24 0.209 0.0176 1.02 0.8865 0.8488 1983968 ChemDiv2_001369 COc1ccc(cc1)c2csc3ncnc(Cl)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O06 compound treatment 0.185 -0.00431 -0.13 0.201 0.00961 0.56 0.2988 0.5235 1129614 ChemDiv2_001370 Cc1cc(no1)N2C(=O)CC(Cc3ccc(C)cc3)C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O07 compound treatment 0.164 -0.0253 -0.78 0.168 -0.0234 -1.35 -1.5056 -0.9657 1396500 ChemDiv2_001371 CC(O)c1oc2ccc3c(C)cc(=O)oc3c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O08 compound treatment 0.192 0.00269 0.08 0.201 0.00961 0.56 0.4511 0.8035 1983969 ChemDiv2_001372 COc1ccc(cc1)C2NC3=C(CCC3)C4(C#N)C(OC)(OC)N=C(N)C24C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O09 compound treatment 0.196 0.00669 0.21 0.187 -0.00439 -0.25 -0.0337 -0.1034 1925590 ChemDiv2_001373 CC(C)Cn1ccc(=O)n(CC(C)C)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O10 compound treatment 0.191 0.00169 0.05 0.185 -0.00639 -0.37 -0.2242 -0.6017 1983970 ChemDiv2_001374 COC(=O)COc1nc(C)nc2c1sc3nc(C)cc(C)c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O11 compound treatment 0.187 -0.00231 -0.07 0.182 -0.00939 -0.54 -0.4337 -0.7931 1983971 ChemDiv2_001375 CCC1(C)CC(CCO1)C(=O)c2ccc(OC)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O12 compound treatment 0.182 -0.00731 -0.22 0.189 -0.00239 -0.14 -0.2565 -0.9724 1515094 ChemDiv2_001376 Cn1c(=O)c2c(-c3ccccc3CC42CCCCC4)n5c(SCC(=O)N)nnc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O13 compound treatment 0.179 -0.0103 -0.32 0.169 -0.0224 -1.29 -1.1386 -0.8552 1038377 ChemDiv2_001377 Cc1c(Cc2c(C)n(C)n(c3ccccc3)c2=O)c(=O)n(c4ccccc4)n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O14 compound treatment 0.222 0.0327 1.01 0.22 0.0286 1.65 1.8795 0.9716 1638313 ChemDiv2_001378 COc1cc(cc(OC)c1OC)C(Nc2ccccn2)c3c(C)[nH]c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O15 compound treatment 0.193 0.00369 0.11 0.196 0.00461 0.27 0.2686 0.9276 1983972 ChemDiv2_001379 O=S1(=O)CC(C=C1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O16 compound treatment 0.151 -0.0383 -1.18 0.142 -0.0494 -2.85 -2.8502 -0.9235 1983973 ChemDiv2_001380 CCOC(=O)c1ccc(NCc2ccccc2O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O17 compound treatment 0.198 0.00869 0.27 0.19 -0.00139 -0.08 0.1323 0.4742 1500621 ChemDiv2_001381 CCOc1ccc(CN(C)CCc2ccccn2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O18 compound treatment 0.193 0.00369 0.11 0.207 0.0156 0.9 0.7179 0.7898 1314100 ChemDiv2_001382 Cc1cc(=O)n2nc(cc2[nH]1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O19 compound treatment 0.195 0.00569 0.17 0.187 -0.00439 -0.25 -0.0555 -0.1802 1983974 ChemDiv2_001383 NC(=N)SCC1CN=C(Nc2ccccc2)S1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O20 compound treatment 0.18 -0.00931 -0.29 0.184 -0.00739 -0.43 -0.5042 -0.9812 1912450 ChemDiv2_001384 Cc1[nH]c2ccccc2c1CCCNC3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O21 compound treatment 0.187 -0.00231 -0.07 0.2 0.00861 0.5 0.3015 0.5999 1675936 ChemDiv2_001385 CN(C)C(=O)COc1cc(C)cc2oc(=O)cc(c3ccccc3)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O22 compound treatment 0.196 0.00669 0.21 0.191 -3.87E-4 -0.02 0.1296 0.6265 1178417 ChemDiv2_001386 CC1CCN(CC1)c2nc3n(C)c(=O)n(C)c(=O)c3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O23 mock treatment 0.186 -0.00331 -0.1 0.193 0.00161 0.09 -0.0062 -0.0446 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 O24 mock treatment 0.184 -0.00531 -0.16 0.227 0.0356 2.06 1.339 0.6489 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P01 compound treatment 0.234 0.0447 1.37 0.207 0.0156 0.9 1.6095 0.9791 1983975 ChemDiv2_001387 CC(Cc1c[nH]c2ccccc12)NC(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P02 compound treatment 0.191 0.00169 0.05 0.176 -0.0154 -0.89 -0.5917 -0.6647 1983976 ChemDiv2_001388 O=C(OCCN1CCOCC1)C2c3ccccc3Oc4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P03 compound treatment 0.188 -0.00131 -0.04 0.18 -0.0114 -0.66 -0.4936 -0.7491 1606542 ChemDiv2_001389 Cn1c(=N)n(CC(=O)N)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P04 compound treatment 0.207 0.0177 0.54 0.191 -3.87E-4 -0.02 0.3688 0.6775 1629897 ChemDiv2_001390 CC(=O)OC1COC(C(OC(=O)C)C1OC(=O)C)n2ccc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P05 compound treatment 0.179 -0.0103 -0.32 0.188 -0.00339 -0.2 -0.3626 -0.9731 1983977 ChemDiv2_001391 CC1(O)CC(=O)N(O1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P06 compound treatment 0.193 0.00369 0.11 0.184 -0.00739 -0.43 -0.2215 -0.5017 1983978 ChemDiv2_001392 CCCCC1(CC(CN2CCOCC2)OC1=O)C(=O)OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P07 compound treatment 0.198 0.00869 0.27 0.196 0.00461 0.27 0.3773 1.0 1948877 ChemDiv2_001393 Cc1cnn(c1)c2cc(Oc3ccccc3)ncn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P08 compound treatment 0.175 -0.0143 -0.44 0.175 -0.0164 -0.95 -0.9805 -0.9393 1983979 ChemDiv2_001394 CN(Cc1ccccc1)C2CCN(Cc3ccc(Cl)cc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P09 compound treatment 0.192 0.00269 0.08 0.204 0.0126 0.73 0.5736 0.7823 1983980 ChemDiv2_001395 CCC(Sc1nc(C)cc(=O)[nH]1)C(=O)Nc2ccccc2OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P10 compound treatment 0.201 0.0117 0.36 0.197 0.00561 0.32 0.4834 0.9987 1983981 ChemDiv2_001396 Cc1nc(cc2c3ccccc3[nH]c12)C(=O)Nc4ccc5nsnc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P11 compound treatment 0.192 0.00269 0.08 0.207 0.0156 0.9 0.6961 0.7687 1983982 ChemDiv2_001397 CCOC(=O)c1ccc(NC(=O)COC(=O)c2cc3ccccc3o2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P12 compound treatment 0.191 0.00169 0.05 0.193 0.00161 0.09 0.1026 0.9618 1983983 ChemDiv2_001398 O=c1c2CCCCc2[nH]c3c(cnn13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P13 compound treatment 0.173 -0.0163 -0.5 0.178 -0.0134 -0.77 -0.9015 -0.9781 1983984 ChemDiv2_001399 CCc1ccc(o1)C(=O)Nc2ccc(Br)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P14 compound treatment 0.199 0.00969 0.3 0.202 0.0106 0.61 0.6441 0.9451 1262997 ChemDiv2_001400 CC(C)Nc1nc(NC(C)C)nc(n1)n2nc(C)cc2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P15 compound treatment 0.194 0.00469 0.14 0.184 -0.00739 -0.43 -0.1998 -0.4436 1983985 ChemDiv2_001401 COc1ccc(Cc2nnc3c4cnn(c5ccc(C)cc5)c4ncn23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P16 compound treatment 0.221 0.0317 0.97 0.224 0.0326 1.88 2.0211 0.953 1463299 ChemDiv2_001402 CC(=O)N(CCC(c1ccco1)c2ccc(C)cc2)Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P17 compound treatment 0.193 0.00369 0.11 0.203 0.0116 0.67 0.5545 0.8151 1983986 ChemDiv2_001403 CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P18 compound treatment 0.191 0.00169 0.05 0.182 -0.00939 -0.54 -0.3467 -0.6365 1549034 ChemDiv2_001404 OCCS(=O)c1ccccc1C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P19 compound treatment 0.197 0.00769 0.24 0.191 -3.87E-4 -0.02 0.1514 0.6374 1983987 ChemDiv2_001405 COc1ccc(cc1)C(=O)c2c(C)n(C)c(=O)n(C)c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P20 compound treatment 0.187 -0.00231 -0.07 0.186 -0.00539 -0.31 -0.2703 -0.8469 1983988 ChemDiv2_001406 COC(=O)C1C2OC3(C=C2)C1C(=O)N4C3C(C)C(=O)C(C)C4c5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P21 compound treatment 0.193 0.00369 0.11 0.195 0.00361 0.21 0.2277 0.9589 1317588 ChemDiv2_001407 OC(=O)CC(c1ccccc1)c2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P22 compound treatment 0.18 -0.00931 -0.29 0.175 -0.0164 -0.95 -0.8718 -0.8816 1464493 ChemDiv2_001408 Cc1cc(Nc2ccccc2C(=O)O)nc3nc4ccccc4c(=O)n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P23 mock treatment 0.195 0.00569 0.17 0.183 -0.00839 -0.48 -0.2189 -0.4249 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1372 P24 mock treatment 0.186 -0.00331 -0.1 0.186 -0.00539 -0.31 -0.2921 -0.892 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A01 compound treatment 0.212 0.0226 0.7 0.219 0.0377 2.18 2.0311 0.8888 1983989 ChemDiv2_001409 Cc1nn(c2ccccc2)c3sc(cc13)c4n[nH]c(=S)o4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A02 compound treatment 0.233 0.0436 1.34 0.184 0.00269 0.16 1.0583 0.7838 1983990 ChemDiv2_001410 O=C1CCCc2nc(Nc3nc4ccccc4s3)ncc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A03 compound treatment 0.206 0.0166 0.51 0.216 0.0347 2.0 1.7781 0.8599 1593092 ChemDiv2_001411 Oc1cccc(c1)C2C3=C(NC4=C2C(=O)CCC4)c5ccccc5C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A04 compound treatment 0.211 0.0216 0.66 0.195 0.0137 0.79 1.0291 0.9963 1983991 ChemDiv2_001412 Fc1ccccc1COC(=O)CN2CC(CC2=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A05 compound treatment 0.21 0.0206 0.63 0.198 0.0167 0.96 1.1299 0.9793 1983992 ChemDiv2_001413 CCn1c(nc2ccccc12)C(C)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A06 compound treatment 0.2 0.0106 0.33 0.189 0.00769 0.44 0.5449 0.9885 1983993 ChemDiv2_001414 O=C(CCSc1ccccc1)NCc2cccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A07 compound treatment 0.186 -0.00339 -0.1 0.207 0.0257 1.48 0.9756 0.6559 1933197 ChemDiv2_001415 Cc1cccc(OCCCn2ccnc2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A08 compound treatment 0.184 -0.00539 -0.17 0.186 0.00469 0.27 0.0744 0.2343 1983994 ChemDiv2_001416 NC(=O)c1ccc2NC(C3C4CCC(C4)C3c2c1)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A09 compound treatment 0.193 0.00361 0.11 0.176 -0.00531 -0.31 -0.1383 -0.424 1983995 ChemDiv2_001417 CCN1C(=O)C(NC(=O)C)c2cc(C)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A10 compound treatment 0.203 0.0136 0.42 0.167 -0.0143 -0.83 -0.2884 -0.3113 1983996 ChemDiv2_001418 COc1ccc(CN2CCCC(C2)C(=O)N3CCCC3)c(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A11 compound treatment 0.183 -0.00639 -0.2 0.171 -0.0103 -0.6 -0.56 -0.893 1983997 ChemDiv2_001419 CC(CN1CCCC1)OC(=O)c2cccc(C)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A12 compound treatment 0.197 0.00761 0.23 0.181 -3.1E-4 -0.02 0.1529 0.6511 1983998 ChemDiv2_001420 OCCN1CCN(CC1)C2CCN(CC2)C3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A13 compound treatment 0.167 -0.0224 -0.69 0.186 0.00469 0.27 -0.2953 -0.3991 1294438 ChemDiv2_001421 Brc1ccc(cc1)C(=O)OCCN2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A14 compound treatment 0.145 -0.0444 -1.37 0.14 -0.0413 -2.39 -2.6525 -0.9649 1703377 ChemDiv2_001422 Oc1cccnc1Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A15 compound treatment 0.193 0.00361 0.11 0.186 0.00469 0.27 0.2701 0.9226 1983999 ChemDiv2_001423 CC(C)CN1C(=O)c2ccc(cc2C1=O)C(=O)Nc3ccc(OCC(=O)O)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A16 compound treatment 0.188 -0.00139 -0.04 0.187 0.00569 0.33 0.2022 0.6102 1524312 ChemDiv2_001424 CN(C(=O)C)C1(CCCCC1)c2nnnn2CCOC(=O)Nc3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A17 compound treatment 0.187 -0.00239 -0.07 0.19 0.00869 0.5 0.303 0.5973 1984000 ChemDiv2_001425 Cc1cc(=O)[nH]c(n1)N2CCc3ccccc3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A18 compound treatment 0.213 0.0236 0.73 0.186 0.00469 0.27 0.705 0.9096 1875389 ChemDiv2_001426 O=C(CCCN1C(=O)c2ccccc2C1=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A19 compound treatment 0.194 0.00461 0.14 0.196 0.0147 0.85 0.7003 0.814 1984001 ChemDiv2_001427 COc1cccc(NC(=O)CCSc2ccc3ccccc3n2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A20 compound treatment 0.178 -0.0114 -0.35 0.187 0.00569 0.33 -0.0153 -0.0318 1984002 ChemDiv2_001428 CCSc1nc2c(N)ncn(Cc3ccccc3)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A21 compound treatment 0.199 0.00961 0.3 0.207 0.0257 1.48 1.2583 0.8316 1863606 ChemDiv2_001429 CCOc1ccccc1CNc2nc[nH]n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A22 compound treatment 0.202 0.0126 0.39 0.171 -0.0103 -0.6 -0.1468 -0.2066 1348332 ChemDiv2_001430 Clc1ccc(OCCN2CCCCC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A23 mock treatment 0.193 0.00361 0.11 0.159 -0.0223 -1.29 -0.8326 -0.6437 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 A24 mock treatment 0.215 0.0256 0.79 0.226 0.0447 2.58 2.3822 0.8827 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B01 compound treatment 0.24 0.0506 1.56 0.224 0.0427 2.47 2.8442 0.9754 1984003 ChemDiv2_001431 CCCn1c2ccccc2c3cc(ccc13)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B02 compound treatment 0.187 -0.00239 -0.07 0.175 -0.00631 -0.36 -0.3096 -0.8328 1984004 ChemDiv2_001432 Cc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(=O)NC(C)(C)CO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B03 compound treatment 0.191 0.00161 0.05 0.196 0.0147 0.85 0.635 0.7472 1984005 ChemDiv2_001433 O=C(NC1=NCCS1)c2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B04 compound treatment 0.185 -0.00439 -0.13 0.185 0.00369 0.21 0.0553 0.2192 1984006 ChemDiv2_001434 COc1ccc2n(C(=O)C)c3C(=NCCc3c2c1)OC(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B05 compound treatment 0.187 -0.00239 -0.07 0.193 0.0117 0.68 0.4255 0.6265 1451471 ChemDiv2_001435 CC1CCc2cc(F)ccc2N1C(=O)CCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B06 compound treatment 0.182 -0.00739 -0.23 0.184 0.00269 0.16 -0.0508 -0.1846 1984007 ChemDiv2_001436 CC(C)C(=O)NC1=NC(=O)CS1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B07 compound treatment 0.189 -3.87E-4 -0.01 0.191 0.00969 0.56 0.3873 0.6919 1292114 ChemDiv2_001437 CC(C)(C)C1CCC2(CC1)NC(CO)(CO)CO2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B08 compound treatment 0.189 -3.87E-4 -0.01 0.185 0.00369 0.21 0.1423 0.6666 1984008 ChemDiv2_001438 O=C1CC(Cc2nc(NCCN3CCOCC3)ncc12)c4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B09 compound treatment 0.187 -0.00239 -0.07 0.196 0.0147 0.85 0.548 0.6435 1984009 ChemDiv2_001439 CCn1cc(CNC(=O)CCc2ccc(OC)cc2)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B10 compound treatment 0.194 0.00461 0.14 0.187 0.00569 0.33 0.3327 0.9295 1984010 ChemDiv2_001440 CCCCN(C)S(=O)(=O)c1cc(ccc1C)c2n[nH]c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B11 compound treatment 0.193 0.00361 0.11 0.182 6.9E-4 0.04 0.1067 0.9043 1984011 ChemDiv2_001441 Oc1ccccc1C(CC(=O)N2CCCCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B12 compound treatment 0.17 -0.0194 -0.6 0.173 -0.00831 -0.48 -0.761 -0.9942 1301304 ChemDiv2_001442 NC(=O)C1CCN(Cc2c(O)ccc3ccccc23)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B13 compound treatment 0.189 -3.87E-4 -0.01 0.195 0.0137 0.79 0.5507 0.6964 1984012 ChemDiv2_001443 Cc1ccc(cc1)C(=O)COC(=O)c2ccc3nc(C)c(C)nc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B14 compound treatment 0.185 -0.00439 -0.13 0.183 0.00169 0.1 -0.0264 -0.1585 1461799 ChemDiv2_001444 CC(=O)N1CCCC1(C(=O)O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B15 compound treatment 0.221 0.0316 0.97 0.181 -3.1E-4 -0.02 0.6748 0.694 1236151 ChemDiv2_001445 CCC(=O)N(CCC(c1ccco1)c2ccccc2)Cc3ccc(cc3)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B16 compound treatment 0.183 -0.00639 -0.2 0.183 0.00169 0.1 -0.0699 -0.3186 1984013 ChemDiv2_001446 C/C=C/c1ccc2OCOc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B17 compound treatment 0.184 -0.00539 -0.17 0.188 0.00669 0.39 0.1561 0.3712 1984014 ChemDiv2_001447 CCCC1C(=C(N)Oc2n[nH]c(CC(=O)OCC)c12)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B18 compound treatment 0.185 -0.00439 -0.13 0.178 -0.00331 -0.19 -0.2306 -0.9854 1984015 ChemDiv2_001448 CC(=O)N(Cc1ccccc1)c2ccc(cc2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B19 compound treatment 0.186 -0.00339 -0.1 0.174 -0.00731 -0.42 -0.3722 -0.8559 1647222 ChemDiv2_001449 CC1(C)Cc2c(C#N)c(=O)n(nc2CO1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B20 compound treatment 0.188 -0.00139 -0.04 0.178 -0.00331 -0.19 -0.1654 -0.8441 1046865 ChemDiv2_001450 OC(=O)C1(CCN(Cc2ccccc2)CC1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B21 compound treatment 0.196 0.00661 0.2 0.19 0.00869 0.5 0.4987 0.9209 1984016 ChemDiv2_001451 CC(C)Oc1ccc(cc1)C(CC(=O)NC2CCOC(C)(C)C2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B22 compound treatment 0.192 0.00261 0.08 0.18 -0.00131 -0.08 0.0033 0.0299 1984017 ChemDiv2_001452 Brc1cnn(Cc2ccc(o2)C(=O)Nc3sc4CCCCCCc4c3C#N)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B23 mock treatment 0.185 -0.00439 -0.13 0.18 -0.00131 -0.08 -0.1489 -0.9626 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 B24 mock treatment 0.215 0.0256 0.79 0.202 0.0207 1.2 1.402 0.9795 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C01 compound treatment 0.184 -0.00539 -0.17 0.176 -0.00531 -0.31 -0.334 -0.9582 1984018 ChemDiv2_001453 CCN(CC)c1ncc2C(=O)CC(Cc2n1)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C02 compound treatment 0.18 -0.00939 -0.29 0.17 -0.0113 -0.65 -0.6661 -0.9326 1984019 ChemDiv2_001454 Cc1ccccc1NC(=O)c2cnc(Nc3nc4ccccc4s3)nc2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C03 compound treatment 0.177 -0.0124 -0.38 0.163 -0.0183 -1.06 -1.0172 -0.9049 1984020 ChemDiv2_001455 Cn1c(=O)n(C)c2cc(CO)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C04 compound treatment 0.175 -0.0144 -0.44 0.17 -0.0113 -0.65 -0.7748 -0.982 1617544 ChemDiv2_001456 CCc1nc(NCCO)c(C#N)c2CCCCc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C05 compound treatment 0.168 -0.0214 -0.66 0.166 -0.0153 -0.88 -1.0904 -0.9894 1313537 ChemDiv2_001457 OC(c1nc2ccccc2n1CC=C)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C06 compound treatment 0.198 0.00861 0.26 0.173 -0.00831 -0.48 -0.1521 -0.2775 1984021 ChemDiv2_001458 Clc1ccccc1C(=O)Nc2nonc2c3nc4ccccc4[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C07 compound treatment 0.178 -0.0114 -0.35 0.167 -0.0143 -0.83 -0.8321 -0.9269 1984022 ChemDiv2_001459 COc1ccc(OCCCn2ccnc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C08 compound treatment 0.19 6.13E-4 0.02 0.175 -0.00631 -0.36 -0.2444 -0.6696 1984023 ChemDiv2_001460 CN(C)C(=O)c1ccc2NC(C3C4CCC(C4)C3c2c1)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C09 compound treatment 0.175 -0.0144 -0.44 0.172 -0.00931 -0.54 -0.6931 -0.9953 1984024 ChemDiv2_001461 CC(=O)NC1C(=O)Nc2c1cc(C)cc2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C10 compound treatment 0.154 -0.0354 -1.09 0.146 -0.0353 -2.04 -2.2117 -0.9567 1984025 ChemDiv2_001462 CN(Cc1ccccc1)C(=O)C2CCCN(Cc3cc(Br)ccc3O)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C11 compound treatment 0.178 -0.0114 -0.35 0.17 -0.0113 -0.65 -0.7096 -0.9573 1984026 ChemDiv2_001463 Cc1cccc(c1)C(=O)OCCN2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C12 compound treatment 0.176 -0.0134 -0.41 0.167 -0.0143 -0.83 -0.8756 -0.9482 1984027 ChemDiv2_001464 CN(Cc1ccccc1)C2CCN(Cc3cccnc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C13 compound treatment 0.174 -0.0154 -0.47 0.178 -0.00331 -0.19 -0.4698 -0.9205 1984028 ChemDiv2_001465 CC(CN1C(C)CCCC1C)OC(=O)c2cccc(F)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C14 compound treatment 0.148 -0.0414 -1.27 0.144 -0.0373 -2.16 -2.4239 -0.9684 1984029 ChemDiv2_001466 CC(C)OC(=O)N(O)c1cccc(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C15 compound treatment 0.2 0.0106 0.33 0.189 0.00769 0.44 0.5449 0.9885 1984030 ChemDiv2_001467 Nc1ccc(cc1)c2cc(nc(n2)c3ccccc3)c4cccc(N)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C16 compound treatment 0.176 -0.0134 -0.41 0.168 -0.0133 -0.77 -0.8347 -0.9572 1643424 ChemDiv2_001468 CC(=O)NC1(CCCC1)c2nnnn2CCOC(=O)Nc3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C17 compound treatment 0.183 -0.00639 -0.2 0.17 -0.0113 -0.65 -0.6008 -0.8808 1984031 ChemDiv2_001469 Clc1ccc(COC(=O)CNC(=O)c2ccco2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C18 compound treatment 0.176 -0.0134 -0.41 0.167 -0.0143 -0.83 -0.8756 -0.9482 1875410 ChemDiv2_001470 Cn1c(nc2ccccc12)c3sc(=S)n(CC=C)c3N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C19 compound treatment 0.195 0.00561 0.17 0.182 6.9E-4 0.04 0.1502 0.848 1984032 ChemDiv2_001471 O=C(CCSc1ccc2ccccc2n1)NCc3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C20 compound treatment 0.176 -0.0134 -0.41 0.164 -0.0173 -1.0 -0.9981 -0.9231 1240163 ChemDiv2_001472 CCOc1ccc(CN(CCO)CCO)cc1C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C21 compound treatment 0.168 -0.0214 -0.66 0.153 -0.0283 -1.64 -1.6214 -0.9199 1863824 ChemDiv2_001473 C(NC1CCCCC1)c2ccccc2OCc3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C22 compound treatment 0.185 -0.00439 -0.13 0.162 -0.0193 -1.12 -0.8841 -0.7869 1984033 ChemDiv2_001474 COc1ccc(OCCCN2CCCCC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C23 mock treatment 0.174 -0.0154 -0.47 0.159 -0.0223 -1.29 -1.2458 -0.9075 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 C24 mock treatment 0.194 0.00461 0.14 0.188 0.00669 0.39 0.3735 0.9075 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D01 compound treatment 0.197 0.00761 0.23 0.188 0.00669 0.39 0.4388 0.9712 1984034 ChemDiv2_001475 COC(=O)c1cc(on1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D02 compound treatment 0.187 -0.00239 -0.07 0.184 0.00269 0.16 0.0579 0.3372 1544587 ChemDiv2_001476 CCN(C1SC(=O)NC1=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D03 compound treatment 0.193 0.00361 0.11 0.17 -0.0113 -0.65 -0.3834 -0.5785 1984035 ChemDiv2_001477 O=C(NCCCn1ccnc1)c2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D04 compound treatment 0.189 -3.87E-4 -0.01 0.17 -0.0113 -0.65 -0.4704 -0.7199 1984036 ChemDiv2_001478 C(N1CCCCC1)c2ccc(Oc3ccccc3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D05 compound treatment 0.189 -3.87E-4 -0.01 0.16 -0.0213 -1.23 -0.8788 -0.7139 1372144 ChemDiv2_001479 Cc1cc(C)n(n1)C(=O)C2CC=CCC2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D06 compound treatment 0.189 -3.87E-4 -0.01 0.182 6.9E-4 0.04 0.0197 0.475 1984037 ChemDiv2_001480 COc1ccc(OCC(=O)N2C(C)CCc3cc(F)ccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D07 compound treatment 0.183 -0.00639 -0.2 0.189 0.00769 0.44 0.1752 0.3607 1307814 ChemDiv2_001481 OCC1(CO)COC2(CCN(Cc3ccccc3)CC2)N1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D08 compound treatment 0.124 -0.0654 -2.01 0.133 -0.0483 -2.79 -3.3951 -0.9871 1984038 ChemDiv2_001482 Oc1cc(nn1c2nc3ccccc3[nH]2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D09 compound treatment 0.18 -0.00939 -0.29 0.18 -0.00131 -0.08 -0.2577 -0.8633 1984039 ChemDiv2_001483 Cc1c(cnn1C)C(=O)Nc2ccc(cc2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D10 compound treatment 0.177 -0.0124 -0.38 0.178 -0.00331 -0.19 -0.4046 -0.9492 1984040 ChemDiv2_001484 Cc1ccc(cc1S(=O)(=O)NCCN2CCOCC2)c3n[nH]c(=O)c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D11 compound treatment 0.186 -0.00339 -0.1 0.184 0.00269 0.16 0.0362 0.1935 1984041 ChemDiv2_001485 CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D12 compound treatment 0.181 -0.00839 -0.26 0.171 -0.0103 -0.6 -0.6035 -0.9299 1673067 ChemDiv2_001486 Cc1ccc(cc1)S(=O)(=O)CC(=O)NC2CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D13 compound treatment 0.176 -0.0134 -0.41 0.185 0.00369 0.21 -0.1404 -0.3029 1984042 ChemDiv2_001487 O=C1CCCN1CC2CCCNC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D14 compound treatment 0.235 0.0456 1.4 0.205 0.0237 1.37 1.9595 0.9999 1984043 ChemDiv2_001488 COc1ccc(cc1)N2C(=O)CC2(C#N)c3ccc(OCc4ccccc4)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D15 compound treatment 0.186 -0.00339 -0.1 0.188 0.00669 0.39 0.1996 0.4987 1984044 ChemDiv2_001489 Fc1ccc(cc1)C(CC(=O)N2CCCCC2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D16 compound treatment 0.188 -0.00139 -0.04 0.185 0.00369 0.21 0.1205 0.5546 1984045 ChemDiv2_001490 CC(C)c1[nH]nc2CCCCc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D17 compound treatment 0.193 0.00361 0.11 0.18 -0.00131 -0.08 0.0251 0.1863 1984046 ChemDiv2_001491 CC1C(=C(N)Oc2n[nH]c(CSc3ccc(C)cc3)c12)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D18 compound treatment 0.187 -0.00239 -0.07 0.18 -0.00131 -0.08 -0.1054 -0.9999 1984047 ChemDiv2_001492 CCC(NCc1cccnc1)c2ccc(OC)c(OC)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D19 compound treatment 0.19 6.13E-4 0.02 0.186 0.00469 0.27 0.2049 0.7545 1984048 ChemDiv2_001493 C(NC1CCCCC1)c2cccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D20 compound treatment 0.182 -0.00739 -0.23 0.182 6.9E-4 0.04 -0.1325 -0.5744 1984049 ChemDiv2_001494 CN(C)C(=O)c1cc(c(Cl)cc1N2CCCC2)S(=O)(=O)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D21 compound treatment 0.2 0.0106 0.33 0.182 6.9E-4 0.04 0.259 0.7876 1984050 ChemDiv2_001495 CCN(CC)C(=O)CC(c1ccco1)c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D22 compound treatment 0.187 -0.00239 -0.07 0.178 -0.00331 -0.19 -0.1871 -0.9136 1696252 ChemDiv2_001496 COC(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D23 mock treatment 0.187 -0.00239 -0.07 0.168 -0.0133 -0.77 -0.5955 -0.7711 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 D24 mock treatment 0.191 0.00161 0.05 0.176 -0.00531 -0.31 -0.1818 -0.5851 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E01 compound treatment 0.195 0.00561 0.17 0.18 -0.00131 -0.08 0.0685 0.3637 1984051 ChemDiv2_001497 Cc1ccc(cc1)C2CC(=O)c3cnc(nc3C2)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E02 compound treatment 0.188 -0.00139 -0.04 0.179 -0.00231 -0.13 -0.1245 -0.8888 1984052 ChemDiv2_001498 COc1ccc2[nH]cc(CCSC(=N)N)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E03 compound treatment 0.188 -0.00139 -0.04 0.189 0.00769 0.44 0.2839 0.6363 1913637 ChemDiv2_001499 Cc1n[nH]c(C)c1c2c(C)n[nH]c2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E04 compound treatment 0.186 -0.00339 -0.1 0.177 -0.00431 -0.25 -0.2497 -0.9252 1741216 ChemDiv2_001500 Oc1ncnc2c1sc3nc(c4ccco4)c5CCCCc5c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E05 compound treatment 0.183 -0.00639 -0.2 0.17 -0.0113 -0.65 -0.6008 -0.8808 1548944 ChemDiv2_001501 OC(=O)CCCc1nc2ccccc2[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E06 compound treatment 0.192 0.00261 0.08 0.184 0.00269 0.16 0.1667 0.9529 1497229 ChemDiv2_001502 CC(NC1CCOC(C)(C)C1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E07 compound treatment 0.177 -0.0124 -0.38 0.189 0.00769 0.44 0.0447 0.0764 1984053 ChemDiv2_001503 COc1ccccc1n2c(SC)nc(O)cc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E08 compound treatment 0.172 -0.0174 -0.53 0.191 0.00969 0.56 0.0176 0.0228 1984054 ChemDiv2_001504 O=C(Cn1nc2-c3ccccc3-c4cccc(c1=O)c42)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E09 compound treatment 0.186 -0.00339 -0.1 0.18 -0.00131 -0.08 -0.1272 -0.9877 1984055 ChemDiv2_001505 CCc1ccc2NC(=O)C(NC(=O)C)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E10 compound treatment 0.178 -0.0114 -0.35 0.182 6.9E-4 0.04 -0.2195 -0.6227 1984056 ChemDiv2_001506 CC(C)N1CCCC(C1)C(=O)N2CCCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E11 compound treatment 0.194 0.00461 0.14 0.18 -0.00131 -0.08 0.0468 0.291 1984057 ChemDiv2_001507 CC(CN1CCCC1)OC(=O)c2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E12 compound treatment 0.176 -0.0134 -0.41 0.172 -0.00931 -0.54 -0.6714 -0.9913 1984058 ChemDiv2_001508 CCOC(=O)N1CCC(CC1)N2CCCC(C2)C(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E13 compound treatment 0.176 -0.0134 -0.41 0.187 0.00569 0.33 -0.0587 -0.1115 1984059 ChemDiv2_001509 Fc1ccc(cc1)C(=O)NCCN2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E14 compound treatment 0.191 0.00161 0.05 0.168 -0.0133 -0.77 -0.5085 -0.6601 1404703 ChemDiv2_001510 CC(C)C(CO)NC(=O)Oc1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E15 compound treatment 0.188 -0.00139 -0.04 0.199 0.0177 1.02 0.6923 0.677 1984060 ChemDiv2_001511 CCN1C(=O)c2ccc(cc2C1=O)C(=O)Nc3cc(OC)c(OC)cc3C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E16 compound treatment 0.188 -0.00139 -0.04 0.18 -0.00131 -0.08 -0.0837 -0.9632 1642451 ChemDiv2_001512 COCC(=O)NC1(CCCCC1)c2nnnn2CCOC(=O)Nc3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E17 compound treatment 0.191 0.00161 0.05 0.185 0.00369 0.21 0.1858 0.849 1984061 ChemDiv2_001513 Clc1ccc(COC(=O)CNC(=O)c2cccs2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E18 compound treatment 0.184 -0.00539 -0.17 0.185 0.00369 0.21 0.0335 0.1243 1984062 ChemDiv2_001514 CCOC(=O)C(N1CCN(CC1)c2ccccc2F)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E19 compound treatment 0.213 0.0236 0.73 0.201 0.0197 1.14 1.3177 0.9765 1984063 ChemDiv2_001515 COc1cccc(NC(=O)CCSc2nnc3scc(c4ccccc4)n23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E20 compound treatment 0.183 -0.00639 -0.2 0.173 -0.00831 -0.48 -0.4783 -0.9222 1984064 ChemDiv2_001516 COC(=O)CN1C(=O)c2cccc3cccc1c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E21 compound treatment 0.192 0.00261 0.08 0.174 -0.00731 -0.42 -0.2417 -0.5624 1863904 ChemDiv2_001517 Oc1ccc(NCc2cccs2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E22 compound treatment 0.177 -0.0124 -0.38 0.175 -0.00631 -0.36 -0.5271 -0.9998 1094401 ChemDiv2_001518 Cn1nc(nc2c(=O)n(C)c(=O)nc12)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E23 mock treatment 0.183 -0.00639 -0.2 0.17 -0.0113 -0.65 -0.6008 -0.8808 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 E24 mock treatment 0.198 0.00861 0.26 0.187 0.00569 0.33 0.4197 0.9943 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F01 compound treatment 0.186 -0.00339 -0.1 0.181 -3.1E-4 -0.02 -0.0863 -0.8168 1984065 ChemDiv2_001519 COC(=O)c1cc(/C=C/c2ccccc2)on1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F02 compound treatment 0.189 -3.87E-4 -0.01 0.18 -0.00131 -0.08 -0.0619 -0.8084 1867795 ChemDiv2_001520 O=c1c(nsn1Cc2ccccc2)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F03 compound treatment 0.201 0.0116 0.36 0.198 0.0167 0.96 0.9342 0.9087 1680816 ChemDiv2_001521 CC(C)OC(=O)c1cc(NC(=O)C2C(C3CCC2O3)C(=O)O)cc(c1)C(=O)OC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F04 compound treatment 0.193 0.00361 0.11 0.174 -0.00731 -0.42 -0.22 -0.5039 1281950 ChemDiv2_001522 OC(=O)COc1ccc2occ(C(=O)c3cccs3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F05 compound treatment 0.195 0.00561 0.17 0.189 0.00769 0.44 0.4361 0.9152 1879692 ChemDiv2_001523 OC(=O)C1C(C2CC1C=C2)C(=O)N3CCC(Cc4ccccc4)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F06 compound treatment 0.193 0.00361 0.11 0.188 0.00669 0.39 0.3518 0.875 1984066 ChemDiv2_001524 CC(N1C(=O)c2ccccc2C1=O)C(=O)N3C(C)CCc4cc(F)ccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F07 compound treatment 0.182 -0.00739 -0.23 0.183 0.00169 0.1 -0.0916 -0.3706 1880695 ChemDiv2_001525 CC1CN(C(C)CN1C(=O)c2ccc3OCOc3c2)C(=O)c4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F08 compound treatment 0.18 -0.00939 -0.29 0.191 0.00969 0.56 0.1916 0.3043 1984067 ChemDiv2_001526 CCn1c(Sc2c(C)c3cc4OCOc4cc3[nH]c2=O)nnc1c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F09 compound treatment 0.194 0.00461 0.14 0.168 -0.0133 -0.77 -0.4433 -0.567 1984068 ChemDiv2_001527 OC(=O)C1C(C2OC1C=C2)C(=O)NC3CCCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F10 compound treatment 0.18 -0.00939 -0.29 0.187 0.00569 0.33 0.0282 0.0646 1984069 ChemDiv2_001528 CC(C)NC(=O)CC1OC(=O)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F11 compound treatment 0.186 -0.00339 -0.1 0.171 -0.0103 -0.6 -0.4948 -0.8184 1984070 ChemDiv2_001529 Nc1ccc(Cc2nc3cc(ccc3[nH]2)C(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F12 compound treatment 0.185 -0.00439 -0.13 0.183 0.00169 0.1 -0.0264 -0.1585 1478698 ChemDiv2_001530 Cc1ccoc1C(=O)N2CCCCC2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F13 compound treatment 0.195 0.00561 0.17 0.203 0.0217 1.25 1.0079 0.797 1967343 ChemDiv2_001531 OC(=O)CCC(=O)N1CCC(=CC1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F14 compound treatment 0.192 0.00261 0.08 0.173 -0.00831 -0.48 -0.2826 -0.5806 1984071 ChemDiv2_001532 CC(=O)N1C(CC(=O)OC1c2ccc3OCOc3c2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F15 compound treatment 0.193 0.00361 0.11 0.174 -0.00731 -0.42 -0.22 -0.5039 1293997 ChemDiv2_001533 CN(c1nc(C)cc2nnnn12)S(=O)(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F16 compound treatment 0.186 -0.00339 -0.1 0.172 -0.00931 -0.54 -0.4539 -0.8287 1130465 ChemDiv2_001534 C(CN1CCNCC1)NC2CCCCCCCCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F17 compound treatment 0.22 0.0306 0.94 0.22 0.0387 2.23 2.2459 0.9262 1984072 ChemDiv2_001535 CC(C)(C)C1CC=C2C(C1)C(CCc3ccccc3)C(C#N)(C#N)C(=C2C#N)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F18 compound treatment 0.191 0.00161 0.05 0.172 -0.00931 -0.54 -0.3452 -0.6392 1984073 ChemDiv2_001536 CN(C)S(=O)(=O)c1cc(C(=O)O)c(cc1Cl)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F19 compound treatment 0.19 6.13E-4 0.02 0.186 0.00469 0.27 0.2049 0.7545 1984074 ChemDiv2_001537 COc1cccc(C2OC(=O)c3ccccc3N2C(=O)C)c1OC(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F20 compound treatment 0.192 0.00261 0.08 0.178 -0.00331 -0.19 -0.0784 -0.3779 1984075 ChemDiv2_001538 Cc1n[nH]c(C)c1Cc2ccc(cc2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F21 compound treatment 0.186 -0.00339 -0.1 0.181 -3.1E-4 -0.02 -0.0863 -0.8168 1984076 ChemDiv2_001539 Cc1cc(C)n(n1)c2nc3ccccc3nc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F22 compound treatment 0.199 0.00961 0.3 0.181 -3.1E-4 -0.02 0.1964 0.663 1501223 ChemDiv2_001540 Cc1nn(Cc2ccc(o2)C(=O)NC(C)(C)C)c(C)c1Br 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F23 mock treatment 0.183 -0.00639 -0.2 0.177 -0.00431 -0.25 -0.3149 -0.9931 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 F24 mock treatment 0.193 0.00361 0.11 0.176 -0.00531 -0.31 -0.1383 -0.424 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G01 compound treatment 0.143 -0.0464 -1.43 0.136 -0.0453 -2.62 -2.8593 -0.9593 1984077 ChemDiv2_001541 COC(=O)Cc1cc(O)n(n1)c2nc3ccccc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G02 compound treatment 0.171 -0.0184 -0.57 0.157 -0.0243 -1.4 -1.3927 -0.9201 1984078 ChemDiv2_001542 Cc1ccc(O)c(c1)C(CC(=O)NC2CCCCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G03 compound treatment 0.182 -0.00739 -0.23 0.17 -0.0113 -0.65 -0.6226 -0.9001 1681451 ChemDiv2_001543 OC(=O)c1ccc2C(=O)N(Cc3ccccc3)C(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G04 compound treatment 0.181 -0.00839 -0.26 0.182 6.9E-4 0.04 -0.1542 -0.5909 1424507 ChemDiv2_001544 CC1(C)Cc2c(C(=O)N)c(nc(c3ccccc3)c2CO1)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G05 compound treatment 0.195 0.00561 0.17 0.171 -0.0103 -0.6 -0.299 -0.4823 1708860 ChemDiv2_001545 Cc1ccccc1Cn2c(=O)[nH]c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G06 compound treatment 0.191 0.00161 0.05 0.174 -0.00731 -0.42 -0.2635 -0.6198 1984079 ChemDiv2_001546 OC(CC#CC(O)c1ccccc1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G07 compound treatment 0.171 -0.0184 -0.57 0.175 -0.00631 -0.36 -0.6576 -0.9774 1190650 ChemDiv2_001547 CCSc1nc(O)cc(=O)n1c2ccc(OC)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G08 compound treatment 0.178 -0.0114 -0.35 0.184 0.00269 0.16 -0.1378 -0.3596 1984080 ChemDiv2_001548 CN1CCC(CC=C)(CC1)NCc2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G09 compound treatment 0.185 -0.00439 -0.13 0.192 0.0107 0.62 0.3412 0.5398 1984081 ChemDiv2_001549 CCc1ccc2[nH]c3sc(C)nc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G10 compound treatment 0.182 -0.00739 -0.23 0.179 -0.00231 -0.13 -0.255 -0.9678 1984082 ChemDiv2_001550 CCCN1CCC(CC1)N2CCCC(C2)C(=O)N3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G11 compound treatment 0.185 -0.00439 -0.13 0.187 0.00569 0.33 0.137 0.3856 1728617 ChemDiv2_001551 Cc1ccc(cc1)C(=O)OCCN2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G12 compound treatment 0.191 0.00161 0.05 0.179 -0.00231 -0.13 -0.0593 -0.4164 1984083 ChemDiv2_001552 COc1cc(CN2CCC(CC2)N3CCN(C)CC3)cc(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G13 compound treatment 0.178 -0.0114 -0.35 0.18 -0.00131 -0.08 -0.3011 -0.8405 1984084 ChemDiv2_001553 CC(CN1C(C)CCCC1C)OC(=O)c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G14 compound treatment 0.165 -0.0244 -0.75 0.155 -0.0263 -1.52 -1.6049 -0.947 1183773 ChemDiv2_001554 CCN(CC)CCOc1c(Br)ccc2c1sc3nc4CCCn4c(=O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G15 compound treatment 0.177 -0.0124 -0.38 0.169 -0.0123 -0.71 -0.7722 -0.9572 1984085 ChemDiv2_001555 O/N=C/Cc1[nH]c2ccccc2c1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G16 compound treatment 0.191 0.00161 0.05 0.179 -0.00231 -0.13 -0.0593 -0.4164 1256360 ChemDiv2_001556 Clc1ccc(NC(=O)OCCn2nnnc2C(N3CCOCC3)c4ccccc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G17 compound treatment 0.15 -0.0394 -1.21 0.143 -0.0383 -2.21 -2.4212 -0.9598 1984086 ChemDiv2_001557 CCOC(=O)C1CN(CC1=O)c2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G18 compound treatment 0.178 -0.0114 -0.35 0.179 -0.00231 -0.13 -0.342 -0.9125 1984087 ChemDiv2_001558 Clc1cccc(NC(=O)OCc2ccc3OCOc3c2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G19 compound treatment 0.184 -0.00539 -0.17 0.186 0.00469 0.27 0.0744 0.2343 1984088 ChemDiv2_001559 Cc1ccc(NC(=O)CCSc2nnc3scc(c4ccccc4)n23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G20 compound treatment 0.189 -3.87E-4 -0.01 0.173 -0.00831 -0.48 -0.3478 -0.7244 1984089 ChemDiv2_001560 CCCC1(CN2CC3(C)CN(C1)C(=O)c4ccccc4C2=O)C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G21 compound treatment 0.184 -0.00539 -0.17 0.177 -0.00431 -0.25 -0.2932 -0.9804 1984090 ChemDiv2_001561 CN1CC2(CN(C)CC(C1)(C2)C(=O)c3ccccc3)C(=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G22 compound treatment 0.187 -0.00239 -0.07 0.183 0.00169 0.1 0.0171 0.14 1984091 ChemDiv2_001562 CCOC(=O)C1CCN(CC1)C(=O)CSCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G23 mock treatment 0.185 -0.00439 -0.13 0.168 -0.0133 -0.77 -0.639 -0.8187 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 G24 mock treatment 0.188 -0.00139 -0.04 0.177 -0.00431 -0.25 -0.2062 -0.8164 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H01 compound treatment 0.189 -3.87E-4 -0.01 0.175 -0.00631 -0.36 -0.2661 -0.7298 1984092 ChemDiv2_001563 COC(=O)c1cc([nH]n1)c2ccc(OC)c(OC)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H02 compound treatment 0.19 6.13E-4 0.02 0.165 -0.0163 -0.94 -0.6528 -0.6928 1984093 ChemDiv2_001564 O=C1CSC(=O)N1C/C=C/CN2C(=O)CSC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H03 compound treatment 0.179 -0.0104 -0.32 0.173 -0.00831 -0.48 -0.5653 -0.9804 1984094 ChemDiv2_001565 CCOC(=O)CCc1cccc2C(=O)CCc21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H04 compound treatment 0.182 -0.00739 -0.23 0.177 -0.00431 -0.25 -0.3367 -0.999 1336191 ChemDiv2_001566 CN(C)CCn1c(cc2ccccc12)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H05 compound treatment 0.185 -0.00439 -0.13 0.158 -0.0233 -1.35 -1.0474 -0.7741 1984095 ChemDiv2_001567 OC(=O)C1C(C2CC1C=C2)C(=O)NCCCn3ccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H06 compound treatment 0.2 0.0106 0.33 0.186 0.00469 0.27 0.4223 0.9957 1984096 ChemDiv2_001568 CCC(=O)N1C(Oc2nc(SCC=C)nnc2-c3ccccc13)c4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H07 compound treatment 0.194 0.00461 0.14 0.168 -0.0133 -0.77 -0.4433 -0.567 1984097 ChemDiv2_001569 Fc1ccc(OCc2ccc(o2)C(=O)NC3CC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H08 compound treatment 0.185 -0.00439 -0.13 0.179 -0.00231 -0.13 -0.1898 -1.0 1984098 ChemDiv2_001570 Cc1cc(=O)[nH]c(Sc2c(C)c3cc4OCOc4cc3[nH]c2=O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H09 compound treatment 0.184 -0.00539 -0.17 0.187 0.00569 0.33 0.1152 0.3131 1984099 ChemDiv2_001571 O=c1[nH]c(nc2ccccc12)c3ccc4nsnc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H10 compound treatment 0.185 -0.00439 -0.13 0.171 -0.0103 -0.6 -0.5165 -0.8459 1984100 ChemDiv2_001572 CC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H11 compound treatment 0.187 -0.00239 -0.07 0.18 -0.00131 -0.08 -0.1054 -0.9999 1984101 ChemDiv2_001573 Cc1ccc2nc(Cc3ccc(N)cc3)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H12 compound treatment 0.192 0.00261 0.08 0.167 -0.0143 -0.83 -0.5276 -0.6354 1738525 ChemDiv2_001574 Cc1ccc(o1)C(=O)N2CCCCC2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H13 compound treatment 0.186 -0.00339 -0.1 0.186 0.00469 0.27 0.1179 0.4062 1984102 ChemDiv2_001575 OC(=O)C1CCCCC1C(=O)N2CCC(=CC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H14 compound treatment 0.188 -0.00139 -0.04 0.174 -0.00731 -0.42 -0.3287 -0.7746 1267459 ChemDiv2_001576 CCN1CCCC(C1)OC(=O)NC2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H15 compound treatment 0.175 -0.0144 -0.44 0.162 -0.0193 -1.12 -1.1015 -0.918 1984103 ChemDiv2_001577 Cc1ccc(cc1)c2cccc(=O)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H16 compound treatment 0.195 0.00561 0.17 0.17 -0.0113 -0.65 -0.3399 -0.503 1269127 ChemDiv2_001578 OC(=O)c1ccc2CN(CC=C)Cc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H17 compound treatment 0.192 0.00261 0.08 0.181 -3.1E-4 -0.02 0.0441 0.5362 1984104 ChemDiv2_001579 CNc1nc2[nH]c(=O)cc(O)c2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H18 compound treatment 0.194 0.00461 0.14 0.183 0.00169 0.1 0.1693 0.9833 1984105 ChemDiv2_001580 O=C(NC1CCCCC1)c2ccc(CNc3ccccc3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H19 compound treatment 0.192 0.00261 0.08 0.182 6.9E-4 0.04 0.085 0.9476 1984106 ChemDiv2_001581 CC(C)COc1ccc(cc1)C(=O)OCCN2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H20 compound treatment 0.191 0.00161 0.05 0.187 0.00569 0.33 0.2675 0.8047 1984107 ChemDiv2_001582 Brc1cnn(c1)C(=O)c2ccc(OCC=C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H21 compound treatment 0.223 0.0336 1.03 0.227 0.0457 2.64 2.597 0.9163 1984108 ChemDiv2_001583 Nc1cc(O)nc2nnc(SCc3ccccc3)n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H22 compound treatment 0.188 -0.00139 -0.04 0.174 -0.00731 -0.42 -0.3287 -0.7746 1409979 ChemDiv2_001584 O=C(NCc1cccnc1)c2ccc(COc3ccc4CCCc4c3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H23 mock treatment 0.192 0.00261 0.08 0.168 -0.0133 -0.77 -0.4868 -0.6298 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 H24 mock treatment 0.178 -0.0114 -0.35 0.194 0.0127 0.73 0.2706 0.3332 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I01 compound treatment 0.175 -0.0144 -0.44 0.175 -0.00631 -0.36 -0.5706 -0.9954 1984109 ChemDiv2_001585 Clc1ccc2[nH]c(=O)c(SCC(=O)N3CCCCC3)c(c4ccccc4)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I02 compound treatment 0.189 -3.87E-4 -0.01 0.166 -0.0153 -0.88 -0.6337 -0.7166 1984110 ChemDiv2_001586 CCCN(CCC)C(=O)CC(c1ccccc1)c2ccccc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I03 compound treatment 0.189 -3.87E-4 -0.01 0.18 -0.00131 -0.08 -0.0619 -0.8084 1481274 ChemDiv2_001587 CCOC(=O)C(Nc1cccc(F)c1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I04 compound treatment 0.185 -0.00439 -0.13 0.179 -0.00231 -0.13 -0.1898 -1.0 1984111 ChemDiv2_001588 CCc1nc2sc3c(SCC(=O)N)ncnc3c2c4CCCCc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I05 compound treatment 0.192 0.00261 0.08 0.175 -0.00631 -0.36 -0.2009 -0.5383 1612434 ChemDiv2_001589 Cc1cccc(Cn2c(=O)[nH]c3ccccc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I06 compound treatment 0.187 -0.00239 -0.07 0.174 -0.00731 -0.42 -0.3505 -0.8178 1984112 ChemDiv2_001590 OC(=O)c1ccc(CN2CCN(Cc3ccc(o3)C(=O)O)CC2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I07 compound treatment 0.189 -3.87E-4 -0.01 0.157 -0.0243 -1.4 -1.0013 -0.7131 1594335 ChemDiv2_001591 CCN(CC)C(=O)CSc1nc(O)cc(=O)n1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I08 compound treatment 0.179 -0.0104 -0.32 0.181 -3.1E-4 -0.02 -0.2386 -0.7456 1984113 ChemDiv2_001592 C1CC2C(O1)c3ccccc3NC2c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I09 compound treatment 0.183 -0.00639 -0.2 0.187 0.00569 0.33 0.0935 0.2442 1984114 ChemDiv2_001593 CCc1ccc2n(C)c3sc(C)nc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I10 compound treatment 0.189 -3.87E-4 -0.01 0.176 -0.00531 -0.31 -0.2253 -0.734 1984115 ChemDiv2_001594 CC1CN(CC(C)O1)C2CCN(Cc3ccccn3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I11 compound treatment 0.188 -0.00139 -0.04 0.184 0.00269 0.16 0.0797 0.4946 1984116 ChemDiv2_001595 CC(CN1CCCC1)OC(=O)c2ccccc2Br 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I12 compound treatment 0.193 0.00361 0.11 0.17 -0.0113 -0.65 -0.3834 -0.5785 1984117 ChemDiv2_001596 OC(=O)c1cccc(CSc2ncccn2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I13 compound treatment 0.188 -0.00139 -0.04 0.166 -0.0153 -0.88 -0.6555 -0.7404 1984118 ChemDiv2_001597 OCCSc1nnc(Nc2ccccc2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I14 compound treatment 0.176 -0.0134 -0.41 0.166 -0.0153 -0.88 -0.9164 -0.9395 1633374 ChemDiv2_001598 C1CC=C(C1)c2ccc3n4CCNC5CCCc(c54)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I15 compound treatment 0.178 -0.0114 -0.35 0.175 -0.00631 -0.36 -0.5054 -0.9998 1275561 ChemDiv2_001599 CN(C)CCn1c(N)c(c2nc3ccccc3n2C)c4nc(C#N)c(C#N)nc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I16 compound treatment 0.263 0.0736 2.26 0.256 0.0747 4.31 4.6513 0.9547 1984119 ChemDiv2_001600 Cn1c(=O)n(C)c2cc(ccc12)C3C(=C(N)Oc4c3ccc5ccccc45)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I17 compound treatment 0.217 0.0276 0.85 0.234 0.0527 3.04 2.7524 0.8711 1404680 ChemDiv2_001601 CCOC(=O)c1nn(c2ccc(OC)cc2)c(=O)c(C#N)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I18 compound treatment 0.183 -0.00639 -0.2 0.19 0.00869 0.5 0.216 0.4008 1984120 ChemDiv2_001602 Clc1ccc(OCC(=O)OCc2csc3N4CCC(CC4)c23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I19 compound treatment 0.193 0.00361 0.11 0.181 -3.1E-4 -0.02 0.0659 0.5855 1984121 ChemDiv2_001603 O=C(CCSc1nnc2scc(c3ccccc3)n12)NCc4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I20 compound treatment 0.195 0.00561 0.17 0.188 0.00669 0.39 0.3953 0.934 1984122 ChemDiv2_001604 Cc1ccc(C(CC(=O)N2CCNCC2)c3ccccc3)c(O)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I21 compound treatment 0.181 -0.00839 -0.26 0.184 0.00269 0.16 -0.0725 -0.2409 1984123 ChemDiv2_001605 CC(C)Cn1c(=O)oc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I22 compound treatment 0.192 0.00261 0.08 0.187 0.00569 0.33 0.2892 0.8548 1984124 ChemDiv2_001606 CCOC(=O)C1CCCN(C1)C(=O)CCC2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I23 mock treatment 0.19 6.13E-4 0.02 0.171 -0.0103 -0.6 -0.4078 -0.6844 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 I24 mock treatment 0.187 -0.00239 -0.07 0.211 0.0297 1.71 1.1607 0.6762 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J01 compound treatment 0.215 0.0256 0.79 0.193 0.0117 0.68 1.0344 0.9971 1984125 ChemDiv2_001607 COC(=O)C1=C(C(c2ccccc2)n3nnnc3N1)C(=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J02 compound treatment 0.186 -0.00339 -0.1 0.166 -0.0153 -0.88 -0.699 -0.785 1984126 ChemDiv2_001608 OC[C@H]1O[C@H](CC1O)n2ccc(=O)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J03 compound treatment 0.179 -0.0104 -0.32 0.162 -0.0193 -1.12 -1.0146 -0.8745 1393198 ChemDiv2_001609 COc1ccc2C3OCc4ccccc4N3C(=O)c2c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J04 compound treatment 0.173 -0.0164 -0.5 0.157 -0.0243 -1.4 -1.3493 -0.9044 1686878 ChemDiv2_001610 CN(C)CCn1c(cc2ccccc12)C(=O)Nc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J05 compound treatment 0.188 -0.00139 -0.04 0.169 -0.0123 -0.71 -0.5329 -0.7482 1225747 ChemDiv2_001611 Cc1occc1C(=O)N(Cc2ccccc2)Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J06 compound treatment 0.205 0.0156 0.48 0.177 -0.00431 -0.25 0.1635 0.3023 1984127 ChemDiv2_001612 CC(C(=O)O)n1cnc2sc(C)c(c3ccc(C)c(C)c3)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J07 compound treatment 0.227 0.0376 1.16 0.223 0.0417 2.41 2.5207 0.9436 1984128 ChemDiv2_001613 Fc1ccc(OCc2ccc(o2)C(=O)n3cccn3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J08 compound treatment 0.181 -0.00839 -0.26 0.181 -3.1E-4 -0.02 -0.1951 -0.7544 1984129 ChemDiv2_001614 COC(=O)c1cccc(NC(=O)C2(CCOCC2)c3ccccc3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J09 compound treatment 0.184 -0.00539 -0.17 0.177 -0.00431 -0.25 -0.2932 -0.9804 1984130 ChemDiv2_001615 OC(=O)CCc1c([nH]c2ccccc12)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J10 compound treatment 0.18 -0.00939 -0.29 0.164 -0.0173 -1.0 -0.9111 -0.8755 1984131 ChemDiv2_001616 CC(NC(=O)CSc1nc(=O)c(NC(=O)C)c(O)n1c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J11 compound treatment 0.18 -0.00939 -0.29 0.17 -0.0113 -0.65 -0.6661 -0.9326 1318032 ChemDiv2_001617 c1ccc(nc1)c2nc3ccccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J12 compound treatment 0.177 -0.0124 -0.38 0.154 -0.0273 -1.58 -1.3848 -0.8533 1595730 ChemDiv2_001618 Cc1cc(=O)n([nH]1)c2ccc(O)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J13 compound treatment 0.198 0.00861 0.26 0.179 -0.00231 -0.13 0.0929 0.3134 1984132 ChemDiv2_001619 OC(=O)C1C(C2CC1C=C2)C(=O)N3CCC(=CC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J14 compound treatment 0.185 -0.00439 -0.13 0.163 -0.0183 -1.06 -0.8432 -0.7909 1669684 ChemDiv2_001620 O=C1C2CCCC1C(CC2)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J15 compound treatment 0.18 -0.00939 -0.29 0.173 -0.00831 -0.48 -0.5436 -0.9704 1080731 ChemDiv2_001621 OC(=O)C1CC1c2ccc(Br)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J16 compound treatment 0.184 -0.00539 -0.17 0.159 -0.0223 -1.29 -1.0284 -0.7915 1055889 ChemDiv2_001622 C(Nc1ccccc1)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J17 compound treatment 0.2 0.0106 0.33 0.192 0.0107 0.62 0.6674 0.9556 1984133 ChemDiv2_001623 CNc1sc2c(O)cc(=O)[nH]c2c1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J18 compound treatment 0.18 -0.00939 -0.29 0.18 -0.00131 -0.08 -0.2577 -0.8633 1984134 ChemDiv2_001624 Cc1cccc(C)c1NC(=O)c2ccc(CN3CCCCC3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J19 compound treatment 0.182 -0.00739 -0.23 0.181 -3.1E-4 -0.02 -0.1733 -0.7605 1984135 ChemDiv2_001625 CN(C)c1ccc(CNC2CCCCC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J20 compound treatment 0.22 0.0306 0.94 0.221 0.0397 2.29 2.2867 0.9227 1377485 ChemDiv2_001626 CCCNC(=O)c1ccc(COc2ccc3ccccc3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J21 compound treatment 0.141 -0.0484 -1.49 0.139 -0.0423 -2.44 -2.7803 -0.9717 1984136 ChemDiv2_001627 COc1ccc(NC(=O)CSc2nnc3nc(O)cc(N)n23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J22 compound treatment 0.183 -0.00639 -0.2 0.171 -0.0103 -0.6 -0.56 -0.893 1627745 ChemDiv2_001628 COC(=O)c1ccc(COc2ccc3CCCc3c2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J23 mock treatment 0.189 -3.87E-4 -0.01 0.171 -0.0103 -0.6 -0.4295 -0.7211 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 J24 mock treatment 0.197 0.00761 0.23 0.209 0.0277 1.6 1.2965 0.8021 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K01 compound treatment 0.171 -0.0184 -0.57 0.204 0.0227 1.31 0.5268 0.3691 1984137 ChemDiv2_001629 CCOC(=O)COC1=C(C(=O)c2ccccc2C1=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K02 compound treatment 0.191 0.00161 0.05 0.175 -0.00631 -0.36 -0.2227 -0.6053 1984138 ChemDiv2_001630 OC(=O)CC(c1ccccc1)c2cc(Br)ccc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K03 compound treatment 0.192 0.00261 0.08 0.185 0.00369 0.21 0.2075 0.9111 1984139 ChemDiv2_001631 CCOC(=O)C(Nc1ccc2OCCOc2c1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K04 compound treatment 0.184 -0.00539 -0.17 0.181 -3.1E-4 -0.02 -0.1298 -0.7791 1984140 ChemDiv2_001632 Cc1cc(Oc2ccccc2)nc(Oc3ccc(O)nn3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K05 compound treatment 0.192 0.00261 0.08 0.166 -0.0153 -0.88 -0.5685 -0.6402 1486030 ChemDiv2_001633 COc1ccc(cc1)C(=O)C(C)(C)NO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K06 compound treatment 0.19 6.13E-4 0.02 0.179 -0.00231 -0.13 -0.081 -0.6013 1984141 ChemDiv2_001634 Cc1ccccc1n2nnc3c(=O)oc4ccccc4c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K07 compound treatment 0.189 -3.87E-4 -0.01 0.167 -0.0143 -0.83 -0.5929 -0.7172 1596769 ChemDiv2_001635 CCN(CC)C(=O)CSc1nc(O)cc(=O)n1c2ccc(OC)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K08 compound treatment 0.191 0.00161 0.05 0.182 6.9E-4 0.04 0.0632 0.9941 1984142 ChemDiv2_001636 Cc1cccc(c1)N2C(CC=C)c3cccc(C(=O)O)c3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K09 compound treatment 0.19 6.13E-4 0.02 0.178 -0.00331 -0.19 -0.1219 -0.6343 1984143 ChemDiv2_001637 CCn1c(C)nc2C(=O)c3ccccc3C(=O)c21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K10 compound treatment 0.196 0.00661 0.2 0.189 0.00769 0.44 0.4579 0.9373 1984144 ChemDiv2_001638 CC1CN(CC(C)O1)C2CCN(CC3CC4CC3C=C4)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K11 compound treatment 0.189 -3.87E-4 -0.01 0.178 -0.00331 -0.19 -0.1436 -0.7497 1984145 ChemDiv2_001639 Brc1ccccc1C(=O)OCCN2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K12 compound treatment 0.173 -0.0164 -0.5 0.181 -3.1E-4 -0.02 -0.369 -0.7318 1984146 ChemDiv2_001640 Cc1ccc(cc1)C(=O)Nc2c(C#N)sc(=N)n2CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K13 compound treatment 0.202 0.0126 0.39 0.174 -0.00731 -0.42 -0.0243 -0.0423 1984147 ChemDiv2_001641 COC(=O)C1C(c2c(OC1=O)ccc3ccccc23)C(C)(C)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K14 compound treatment 0.151 -0.0384 -1.18 0.146 -0.0353 -2.04 -2.2769 -0.9662 1526046 ChemDiv2_001642 C1CC2NCCn3c2c(C1)c4cc(ccc34)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K15 compound treatment 0.188 -0.00139 -0.04 0.183 0.00169 0.1 0.0388 0.3647 1984148 ChemDiv2_001643 O/N=C/c1cccn1c2cccc(c2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K16 compound treatment 0.2 0.0106 0.33 0.183 0.00169 0.1 0.2998 0.88 1984149 ChemDiv2_001644 CC(Oc1ccc(F)cc1)C(=O)NCCN2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K17 compound treatment 0.159 -0.0304 -0.93 0.154 -0.0273 -1.58 -1.7762 -0.9688 1500472 ChemDiv2_001645 CC1CCN(Cc2c(O)ccc3ccccc23)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K18 compound treatment 0.179 -0.0104 -0.32 0.187 0.00569 0.33 0.0065 0.0142 1984150 ChemDiv2_001646 CC(=O)N1CC2C(C3CCN2CC3)N(C(=O)C)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K19 compound treatment 0.179 -0.0104 -0.32 0.18 -0.00131 -0.08 -0.2794 -0.8511 1249301 ChemDiv2_001647 COc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K20 compound treatment 0.189 -3.87E-4 -0.01 0.167 -0.0143 -0.83 -0.5929 -0.7172 1984151 ChemDiv2_001648 COc1ccc(CCNC(=O)CC(c2ccccc2)c3cc(C)ccc3O)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K21 compound treatment 0.185 -0.00439 -0.13 0.182 6.9E-4 0.04 -0.0672 -0.4779 1984152 ChemDiv2_001649 CC(=O)OC(COc1ccccc1C)Cn2cnc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K22 compound treatment 0.184 -0.00539 -0.17 0.181 -3.1E-4 -0.02 -0.1298 -0.7791 1984153 ChemDiv2_001650 COC(=O)C1CCN(CC1)C(=O)CCC2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K23 mock treatment 0.189 -3.87E-4 -0.01 0.157 -0.0243 -1.4 -1.0013 -0.7131 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 K24 mock treatment 0.18 -0.00939 -0.29 0.21 0.0287 1.66 0.9676 0.5753 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L01 compound treatment 0.218 0.0286 0.88 0.196 0.0147 0.85 1.2222 0.9998 1984154 ChemDiv2_001651 CCOC(=O)NC(C)C1CC2CCC1C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L02 compound treatment 0.198 0.00861 0.26 0.19 0.00869 0.5 0.5422 0.9554 1984155 ChemDiv2_001652 Brc1ccc(cc1)c2n[nH]c(=S)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L03 compound treatment 0.206 0.0166 0.51 0.199 0.0177 1.02 1.0838 0.9487 1984156 ChemDiv2_001653 Cc1cc(Cl)ccc1OCCCC(=O)NCc2ccncc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L04 compound treatment 0.164 -0.0254 -0.78 0.16 -0.0213 -1.23 -1.4224 -0.9759 1984157 ChemDiv2_001654 Nc1nnc2c3ccccc3[nH]c2c1c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L05 compound treatment 0.195 0.00561 0.17 0.188 0.00669 0.39 0.3953 0.934 1153443 ChemDiv2_001655 CC1CN(C(C)CN1C(=O)CCc2ccccc2)C(=O)CCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L06 compound treatment 0.193 0.00361 0.11 0.184 0.00269 0.16 0.1884 0.9865 1872413 ChemDiv2_001656 Clc1ccc(Oc2cccc3C(=O)N(CC4CCCO4)C(=O)c32)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L07 compound treatment 0.197 0.00761 0.23 0.198 0.0167 0.96 0.8472 0.854 1881224 ChemDiv2_001657 Cc1ccc(Cn2ccc(NC(=O)C3C(C4CCC3C4)C(=O)O)n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L08 compound treatment 0.185 -0.00439 -0.13 0.185 0.00369 0.21 0.0553 0.2192 1984158 ChemDiv2_001658 Cn1cnc2cc(ccc12)c3n[nH]c(=O)c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L09 compound treatment 0.205 0.0156 0.48 0.193 0.0117 0.68 0.817 0.9861 1984159 ChemDiv2_001659 CCOc1ccc(Cc2nc(C)c(CC(=O)N3CCCCC3)c(O)n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L10 compound treatment 0.196 0.00661 0.2 0.186 0.00469 0.27 0.3353 0.99 1984160 ChemDiv2_001660 CC1SC(NC1=O)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L11 compound treatment 0.194 0.00461 0.14 0.173 -0.00831 -0.48 -0.2391 -0.4777 1984161 ChemDiv2_001661 c1ccc2oc(nc2c1)c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L12 compound treatment 0.176 -0.0134 -0.41 0.172 -0.00931 -0.54 -0.6714 -0.9913 1428359 ChemDiv2_001662 COc1ccc(cc1)n2[nH]c(C)cc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L13 compound treatment 0.187 -0.00239 -0.07 0.191 0.00969 0.56 0.3438 0.6091 1984162 ChemDiv2_001663 OC(=O)C1CCCCC1C(=O)NCCc2ccncc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L14 compound treatment 0.19 6.13E-4 0.02 0.176 -0.00531 -0.31 -0.2036 -0.6624 1705778 ChemDiv2_001664 C(NCc1ccccc1)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L15 compound treatment 0.197 0.00761 0.23 0.19 0.00869 0.5 0.5205 0.9397 1609544 ChemDiv2_001665 CC(C)N1CC2(CN(CC(C1)(C2=O)c3ccccc3)C(C)C)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L16 compound treatment 0.196 0.00661 0.2 0.178 -0.00331 -0.19 0.0086 0.0308 1984163 ChemDiv2_001666 OC1C2CCCC1C(CC2)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L17 compound treatment 0.203 0.0136 0.42 0.192 0.0107 0.62 0.7326 0.9821 1984164 ChemDiv2_001667 CCCCc1[nH]nc2OC(=C(C#N)C3(CCN(C)CC3)c12)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L18 compound treatment 0.179 -0.0104 -0.32 0.187 0.00569 0.33 0.0065 0.0142 1984165 ChemDiv2_001668 COC(=O)c1cc(c(Cl)cc1N2CCCC2)S(=O)(=O)CC(N3CCCC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L19 compound treatment 0.193 0.00361 0.11 0.193 0.0117 0.68 0.556 0.8125 1984166 ChemDiv2_001669 CC(=O)N1C(OC(=O)c2ccccc12)c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L20 compound treatment 0.185 -0.00439 -0.13 0.184 0.00269 0.16 0.0144 0.0702 1984167 ChemDiv2_001670 CN1Cc2cccc(C(=O)O)c2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L21 compound treatment 0.203 0.0136 0.42 0.181 -3.1E-4 -0.02 0.2834 0.6762 1098939 ChemDiv2_001671 Nc1c(C#N)sc(=S)n1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L22 compound treatment 0.178 -0.0114 -0.35 0.17 -0.0113 -0.65 -0.7096 -0.9573 1650483 ChemDiv2_001672 Clc1ccc(OCc2ccc(o2)C(=O)NCc3ccccn3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L23 mock treatment 0.196 0.00661 0.2 0.184 0.00269 0.16 0.2537 0.9912 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 L24 mock treatment 0.184 -0.00539 -0.17 0.185 0.00369 0.21 0.0335 0.1243 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M01 compound treatment 0.207 0.0176 0.54 0.202 0.0207 1.2 1.228 0.936 1703028 ChemDiv2_001673 OC1=C(C(=O)c2ccccc2C1=O)c3ccccc3F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M02 compound treatment 0.196 0.00661 0.2 0.188 0.00669 0.39 0.417 0.9551 1984168 ChemDiv2_001674 NC(=N)SCC1COc2ccccc2O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M03 compound treatment 0.187 -0.00239 -0.07 0.171 -0.0103 -0.6 -0.473 -0.7883 1233868 ChemDiv2_001675 COCn1c(nc2ccccc12)c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M04 compound treatment 0.156 -0.0334 -1.03 0.163 -0.0183 -1.06 -1.4739 -0.9999 1984169 ChemDiv2_001676 COc1ccccc1OCC(=O)Nc2cc(ccc2C)c3nc4ccccc4[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M05 compound treatment 0.186 -0.00339 -0.1 0.163 -0.0183 -1.06 -0.8215 -0.773 1984170 ChemDiv2_001677 CC1(C)OC(=O)CC1C(=O)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M06 compound treatment 0.194 0.00461 0.14 0.167 -0.0143 -0.83 -0.4841 -0.5773 1984171 ChemDiv2_001678 Cc1ccc(cc1)n2nnc3c(=O)oc4ccccc4c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M07 compound treatment 0.178 -0.0114 -0.35 0.179 -0.00231 -0.13 -0.342 -0.9125 1984172 ChemDiv2_001679 CCOC(=O)c1cc2C(=O)c3ccccc3-n2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M08 compound treatment 0.19 6.13E-4 0.02 0.183 0.00169 0.1 0.0823 0.8284 1984173 ChemDiv2_001680 COc1ccc(cc1OC)C(=O)CSc2nc(O)c3c(C)cc(C)nc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M09 compound treatment 0.122 -0.0674 -2.07 0.173 -0.00831 -0.48 -1.8049 -0.8484 1984174 ChemDiv2_001681 Nc1nc2c3ccccc3nc(Cc4ccccc4)n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M10 compound treatment 0.19 6.13E-4 0.02 0.183 0.00169 0.1 0.0823 0.8284 1984175 ChemDiv2_001682 CC1CN(CC(C)O1)C2CCN(CC2)C3CC4CCC3C4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M11 compound treatment 0.184 -0.00539 -0.17 0.176 -0.00531 -0.31 -0.334 -0.9582 1984176 ChemDiv2_001683 CC(CN1CCCC1)OC(=O)c2cccc(Br)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M12 compound treatment 0.191 0.00161 0.05 0.187 0.00569 0.33 0.2675 0.8047 1784767 ChemDiv2_001684 CCOc1ccc2[nH]c(C)cc(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M13 compound treatment 0.198 0.00861 0.26 0.179 -0.00231 -0.13 0.0929 0.3134 1984177 ChemDiv2_001685 CCOC(=O)C1C(c2cc(Br)ccc2OC1=O)C3(CCCC3)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M14 compound treatment 0.185 -0.00439 -0.13 0.178 -0.00331 -0.19 -0.2306 -0.9854 1157140 ChemDiv2_001686 CC(O)CNC(=O)COc1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M15 compound treatment 0.181 -0.00839 -0.26 0.174 -0.00731 -0.42 -0.481 -0.972 1984178 ChemDiv2_001687 CCOC(=O)c1cnc2sccn2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M16 compound treatment 0.212 0.0226 0.7 0.21 0.0287 1.66 1.6635 0.9257 1984179 ChemDiv2_001688 COc1ccc(cc1)c2csc(n2)c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M17 compound treatment 0.188 -0.00139 -0.04 0.177 -0.00431 -0.25 -0.2062 -0.8164 1984180 ChemDiv2_001689 OC(=O)C1CC(=O)NC(=N)S1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M18 compound treatment 0.192 0.00261 0.08 0.18 -0.00131 -0.08 0.0033 0.0299 1984181 ChemDiv2_001690 CNC(=O)Cn1c(=O)n(C)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M19 compound treatment 0.187 -0.00239 -0.07 0.186 0.00469 0.27 0.1396 0.4975 1863475 ChemDiv2_001691 Clc1ccc(COc2ccc(CNc3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M20 compound treatment 0.182 -0.00739 -0.23 0.176 -0.00531 -0.31 -0.3775 -0.9891 1984182 ChemDiv2_001692 Cc1cccc(C)c1OCCCN2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M21 compound treatment 0.179 -0.0104 -0.32 0.176 -0.00531 -0.31 -0.4428 -0.9998 1610923 ChemDiv2_001693 COc1ccc(cc1)N(C(C)C(=O)O)S(=O)(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M22 compound treatment 0.191 0.00161 0.05 0.187 0.00569 0.33 0.2675 0.8047 1984183 ChemDiv2_001694 Cc1ccc(CC(=O)NCCCn2ccnc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M23 mock treatment 0.183 -0.00639 -0.2 0.167 -0.0143 -0.83 -0.7234 -0.8514 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 M24 mock treatment 0.189 -3.87E-4 -0.01 0.199 0.0177 1.02 0.7141 0.6988 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N01 compound treatment 0.189 -3.87E-4 -0.01 0.2 0.0187 1.08 0.7549 0.6993 1984184 ChemDiv2_001695 COC(=O)NCCc1ccc(OC)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N02 compound treatment 0.181 -0.00839 -0.26 0.178 -0.00331 -0.19 -0.3176 -0.9891 1984185 ChemDiv2_001696 COc1ccc2c(c1)sc3nc(=O)ccn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N03 compound treatment 0.189 -3.87E-4 -0.01 0.198 0.0167 0.96 0.6732 0.6983 1546234 ChemDiv2_001697 OC(=O)C1CCCCC1C(=O)Nc2ccccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N04 compound treatment 0.161 -0.0284 -0.87 0.158 -0.0233 -1.35 -1.5694 -0.978 1984186 ChemDiv2_001698 CC(Cc1c[nH]c2ccccc12)Nc3ccc4ccccc4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N05 compound treatment 0.207 0.0176 0.54 0.185 0.00369 0.21 0.5337 0.9169 1294432 ChemDiv2_001699 OC(=O)C1C(C2CCC1O2)C(=O)NCCC(c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N06 compound treatment 0.189 -3.87E-4 -0.01 0.177 -0.00431 -0.25 -0.1845 -0.7401 1984187 ChemDiv2_001700 COc1ccc(CCNc2ncc3C(=O)CC(Cc3n2)c4ccc(C)cc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N07 compound treatment 0.194 0.00461 0.14 0.173 -0.00831 -0.48 -0.2391 -0.4777 1881304 ChemDiv2_001701 OC(=O)CCC(=O)Nc1ccn(Cc2ccc(Cl)cc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N08 compound treatment 0.178 -0.0114 -0.35 0.168 -0.0133 -0.77 -0.7913 -0.9366 1984188 ChemDiv2_001702 Cc1ccc(cc1S(=O)(=O)N2CCCC2)c3n[nH]c(=O)c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N09 compound treatment 0.191 0.00161 0.05 0.178 -0.00331 -0.19 -0.1001 -0.5069 1984189 ChemDiv2_001703 Oc1ccccc1C(CC(=O)N2CCCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N10 compound treatment 0.18 -0.00939 -0.29 0.167 -0.0143 -0.83 -0.7886 -0.9007 1310481 ChemDiv2_001704 COc1ccc(N)c2nc(C)c(C)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N11 compound treatment 0.192 0.00261 0.08 0.192 0.0107 0.62 0.4934 0.7925 1984190 ChemDiv2_001705 Clc1ccc(NC2CS(=O)(=O)CC2NCc3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N12 compound treatment 0.179 -0.0104 -0.32 0.174 -0.00731 -0.42 -0.5245 -0.9905 1984191 ChemDiv2_001706 CCCC(CCC)n1nc(O)c2c(C)cc(C)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N13 compound treatment 0.195 0.00561 0.17 0.182 6.9E-4 0.04 0.1502 0.848 1984192 ChemDiv2_001707 CC(N1Cc2ccccc2C1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N14 compound treatment 0.201 0.0116 0.36 0.194 0.0127 0.73 0.7708 0.9454 1452345 ChemDiv2_001708 CC1C=C(C)C2C(C)C1COC2c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N15 compound treatment 0.199 0.00961 0.3 0.176 -0.00531 -0.31 -0.0078 -0.0184 1984193 ChemDiv2_001709 CNC(=O)CC1SC(=N)NC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N16 compound treatment 0.183 -0.00639 -0.2 0.17 -0.0113 -0.65 -0.6008 -0.8808 1789000 ChemDiv2_001710 Oc1ccc(cc1CC=C)C(=O)N2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N17 compound treatment 0.186 -0.00339 -0.1 0.194 0.0127 0.73 0.4446 0.6006 1984194 ChemDiv2_001711 Oc1cc(=O)[nH]c2c(C#N)c(Nc3ccc(F)cc3)sc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N18 compound treatment 0.192 0.00261 0.08 0.184 0.00269 0.16 0.1667 0.9529 1984195 ChemDiv2_001712 CC(C)CNC(=O)c1cc(c(Cl)cc1N2CCCC2)S(=O)(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N19 compound treatment 0.189 -3.87E-4 -0.01 0.185 0.00369 0.21 0.1423 0.6666 1984196 ChemDiv2_001713 COc1ccc(NC(=O)C2CCOC(C)(C)C2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N20 compound treatment 0.184 -0.00539 -0.17 0.173 -0.00831 -0.48 -0.4566 -0.8991 1638580 ChemDiv2_001714 CC(C)OC(=O)c1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N21 compound treatment 0.187 -0.00239 -0.07 0.181 -3.1E-4 -0.02 -0.0646 -0.8547 1984197 ChemDiv2_001715 CCOC(=O)C1(Oc2c(cccc2OC)C1O)C(=O)OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N22 compound treatment 0.191 0.00161 0.05 0.187 0.00569 0.33 0.2675 0.8047 1984198 ChemDiv2_001716 COC(=O)c1ccc(COc2cccc(OC)c2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N23 mock treatment 0.187 -0.00239 -0.07 0.191 0.00969 0.56 0.3438 0.6091 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 N24 mock treatment 0.117 -0.0724 -2.23 0.197 0.0157 0.91 -0.9334 -0.3883 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O01 compound treatment 0.203 0.0136 0.42 0.2 0.0187 1.08 1.0594 0.9149 1367198 ChemDiv2_001717 CCC(=O)OC1=C2C(c3ccccc3)c4c(N=C2c5ccccc15)n(C)c(=O)n(C)c4=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O02 compound treatment 0.192 0.00261 0.08 0.19 0.00869 0.5 0.4117 0.81 1984199 ChemDiv2_001718 CCOC(=O)Cn1c2SCC3COc4ccccc4C3c2sc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O03 compound treatment 0.181 -0.00839 -0.26 0.187 0.00569 0.33 0.05 0.1196 1928909 ChemDiv2_001719 CCCCn1c(CCCO)nc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O04 compound treatment 0.176 -0.0134 -0.41 0.18 -0.00131 -0.08 -0.3446 -0.8233 1506224 ChemDiv2_001720 OCC(CO)(CO)NCC(O)CN1c2ccccc2Sc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O05 compound treatment 0.185 -0.00439 -0.13 0.183 0.00169 0.1 -0.0264 -0.1585 1984200 ChemDiv2_001721 CCc1c(O)nc2SCCn2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O06 compound treatment 0.197 0.00761 0.23 0.185 0.00369 0.21 0.3162 0.9989 1984201 ChemDiv2_001722 COC(=O)C1=C(N)Oc2cc(ccc2C1c3ccccc3OC)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O07 compound treatment 0.191 0.00161 0.05 0.183 0.00169 0.1 0.1041 0.9507 1984202 ChemDiv2_001723 CCOC(=O)c1nc(N)c(=O)n(n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O08 compound treatment 0.176 -0.0134 -0.41 0.175 -0.00631 -0.36 -0.5489 -0.9982 1984203 ChemDiv2_001724 O=C(C1CCCN(Cc2ccccc2)C1)N3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O09 compound treatment 0.194 0.00461 0.14 0.18 -0.00131 -0.08 0.0468 0.291 1984204 ChemDiv2_001725 Cc1ccccc1C(=O)OCCN2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O10 compound treatment 0.19 6.13E-4 0.02 0.186 0.00469 0.27 0.2049 0.7545 1984205 ChemDiv2_001726 CC1CCCC(C1)N2CCC(CC2)N3CCN(CCO)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O11 compound treatment 0.193 0.00361 0.11 0.174 -0.00731 -0.42 -0.22 -0.5039 1984206 ChemDiv2_001727 CC(CN1CCCC1)OC(=O)c2ccc(Br)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O12 compound treatment 0.189 -3.87E-4 -0.01 0.184 0.00269 0.16 0.1014 0.651 1984207 ChemDiv2_001728 C1CCC(SC1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O13 compound treatment 0.197 0.00761 0.23 0.179 -0.00231 -0.13 0.0712 0.2642 1984208 ChemDiv2_001729 CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(OCC(=O)O)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O14 compound treatment 0.186 -0.00339 -0.1 0.186 0.00469 0.27 0.1179 0.4062 1307120 ChemDiv2_001730 CNC1(CCCC1)c2nnnn2CCOC(=O)Nc3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O15 compound treatment 0.186 -0.00339 -0.1 0.19 0.00869 0.5 0.2812 0.5487 1984209 ChemDiv2_001731 Clc1c(cn[nH]c1=O)N2CCc3ccccc3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O16 compound treatment 0.194 0.00461 0.14 0.186 0.00469 0.27 0.2919 0.9545 1626573 ChemDiv2_001732 OC(=O)c1nn(ccc1=O)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O17 compound treatment 0.189 -3.87E-4 -0.01 0.181 -3.1E-4 -0.02 -0.0211 -0.9802 1984210 ChemDiv2_001733 Cc1nc2cc(NS(=O)(=O)c3ccccc3F)ccc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O18 compound treatment 0.186 -0.00339 -0.1 0.182 6.9E-4 0.04 -0.0455 -0.4079 1984211 ChemDiv2_001734 CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)OCCN2C(=O)CCC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O19 compound treatment 0.177 -0.0124 -0.38 0.179 -0.00231 -0.13 -0.3637 -0.9011 1863494 ChemDiv2_001735 Fc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O20 compound treatment 0.187 -0.00239 -0.07 0.178 -0.00331 -0.19 -0.1871 -0.9136 1984212 ChemDiv2_001736 Cc1cc(Cl)cc(C)c1OCCn2ccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O21 compound treatment 0.173 -0.0164 -0.5 0.184 0.00269 0.16 -0.2465 -0.4674 1984213 ChemDiv2_001737 CC1=Nc2ccccc2N=C(N)C1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O22 compound treatment 0.187 -0.00239 -0.07 0.181 -3.1E-4 -0.02 -0.0646 -0.8547 1374836 ChemDiv2_001738 Cn1c2ccccc2c3cc(ccc13)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O23 mock treatment 0.186 -0.00339 -0.1 0.188 0.00669 0.39 0.1996 0.4987 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 O24 mock treatment 0.168 -0.0214 -0.66 0.205 0.0237 1.37 0.5024 0.3309 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P01 compound treatment 0.202 0.0126 0.39 0.228 0.0467 2.7 2.1812 0.8006 1322272 ChemDiv2_001739 O=C(N(Cc1ccccc1)Cc2ccccc2)c3ccncc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P02 compound treatment 0.198 0.00861 0.26 0.215 0.0337 1.95 1.5633 0.796 1984214 ChemDiv2_001740 Cn1c2NC(=O)C(CC(=O)O)c2c(=O)n(C)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P03 compound treatment 0.19 6.13E-4 0.02 0.201 0.0197 1.14 0.8175 0.7187 1275968 ChemDiv2_001741 OC(=O)C1C(C2CC1C=C2)C(=O)N3CCc4ccccc4C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P04 compound treatment 0.195 0.00561 0.17 0.197 0.0157 0.91 0.7629 0.8269 1984215 ChemDiv2_001742 COc1ccc(cc1)C(=O)NC2=NC(=O)C(C)S2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P05 compound treatment 0.193 0.00361 0.11 0.177 -0.00431 -0.25 -0.0975 -0.3575 1230663 ChemDiv2_001743 CCN1CCC2(CC1)NC(CO)(CO)CO2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P06 compound treatment 0.18 -0.00939 -0.29 0.177 -0.00431 -0.25 -0.3802 -0.9973 1984216 ChemDiv2_001744 CN(C)c1ncc2C(=O)CC(Cc2n1)c3ccc(cc3)C(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P07 compound treatment 0.186 -0.00339 -0.1 0.183 0.00169 0.1 -0.0046 -0.0326 1984217 ChemDiv2_001745 Cc1nn(C)cc1CNC(=O)CCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P08 compound treatment 0.189 -3.87E-4 -0.01 0.18 -0.00131 -0.08 -0.0619 -0.8084 1984218 ChemDiv2_001746 CN(C1CCCCC1)S(=O)(=O)c2cc(ccc2C)c3n[nH]c(=O)c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P09 compound treatment 0.185 -0.00439 -0.13 0.192 0.0107 0.62 0.3412 0.5398 1984219 ChemDiv2_001747 Cc1cccc2C(CC(=O)Oc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P10 compound treatment 0.187 -0.00239 -0.07 0.182 6.9E-4 0.04 -0.0237 -0.2843 1984220 ChemDiv2_001748 COc1ccccc1Oc2nnnn2c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P11 compound treatment 0.193 0.00361 0.11 0.193 0.0117 0.68 0.556 0.8125 1984221 ChemDiv2_001749 CCc1ccc(cc1)C(=O)COC(=O)c2cnccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P12 compound treatment 0.19 6.13E-4 0.02 0.183 0.00169 0.1 0.0823 0.8284 1984222 ChemDiv2_001750 CCCCC(C)n1nc(O)c2c(C)cc(=O)[nH]c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P13 compound treatment 0.193 0.00361 0.11 0.191 0.00969 0.56 0.4743 0.8313 1984223 ChemDiv2_001751 CC(Cc1ccccc1)N2Cc3ccccc3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P14 compound treatment 0.19 6.13E-4 0.02 0.19 0.00869 0.5 0.3682 0.7331 1984224 ChemDiv2_001752 CC1(CCC(=O)O1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P15 compound treatment 0.196 0.00661 0.2 0.194 0.0127 0.73 0.6621 0.8704 1071667 ChemDiv2_001753 CN1CC2(CN(C)CC(C1)(C2=O)c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P16 compound treatment 0.189 -3.87E-4 -0.01 0.197 0.0157 0.91 0.6324 0.6978 1984225 ChemDiv2_001754 COC(=O)c1ccc(CN(C(=O)C)c2ccccc2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P17 compound treatment 0.212 0.0226 0.7 0.227 0.0457 2.64 2.3578 0.864 1402191 ChemDiv2_001755 Oc1cc(=O)[nH]c2nc(Nc3ccc(F)cc3)sc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P18 compound treatment 0.208 0.0186 0.57 0.197 0.0157 0.91 1.0456 0.9755 1984226 ChemDiv2_001756 CC(C)(C)c1ccc(CCC(CC(=O)O)CC(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P19 compound treatment 0.206 0.0166 0.51 0.22 0.0387 2.23 1.9414 0.8469 1984227 ChemDiv2_001757 CC1(C)CC(CCO1)C(=O)NCCC(c2ccco2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P20 compound treatment 0.2 0.0106 0.33 0.185 0.00369 0.21 0.3815 0.9787 1724846 ChemDiv2_001758 Brc1cnn(Cc2cccc(c2)C(=O)NCc3ccncc3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P21 compound treatment 0.187 -0.00239 -0.07 0.191 0.00969 0.56 0.3438 0.6091 1984228 ChemDiv2_001759 OC(NS(=O)(=O)c1ccccc1)C(=O)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P22 compound treatment 0.187 -0.00239 -0.07 0.203 0.0217 1.25 0.8339 0.6645 1984229 ChemDiv2_001760 COC(=O)c1ccc(COc2ccc(C#N)cc2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P23 mock treatment 0.203 0.0136 0.42 0.175 -0.00631 -0.36 0.0383 0.069 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1373 P24 mock treatment 0.189 -3.87E-4 -0.01 0.217 0.0357 2.06 1.4492 0.703 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A01 compound treatment 0.229 0.0175 0.54 0.204 0.0189 1.09 1.1521 0.9473 1547693 ChemDiv2_001761 Fc1ccc(OCc2ccc(o2)C(=O)NCC3CCCO3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A02 compound treatment 0.251 0.0395 1.22 0.219 0.0339 1.96 2.2432 0.9738 1984230 ChemDiv2_001762 CC(C)(C)NC(=O)CSc1nnnn1c2ccc(O)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A03 compound treatment 0.234 0.0225 0.69 0.193 0.00787 0.45 0.8116 0.9792 1984231 ChemDiv2_001763 CCn1ccc(n1)C(=O)Oc2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A04 compound treatment 0.23 0.0185 0.57 0.201 0.0159 0.92 1.0514 0.9738 1984232 ChemDiv2_001764 OC(=O)C(CC1COc2ccccc2O1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A05 compound treatment 0.228 0.0165 0.51 0.195 0.00987 0.57 0.7628 0.9984 1984233 ChemDiv2_001765 Brc1cnn(Cc2ccc(o2)C(=O)n3cccn3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A06 compound treatment 0.198 -0.0135 -0.41 0.2 0.0149 0.86 0.3146 0.3299 1984234 ChemDiv2_001766 Clc1ccc(COc2cccc3cccnc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A07 compound treatment 0.225 0.0135 0.42 0.189 0.00387 0.22 0.4525 0.9577 1984235 ChemDiv2_001767 CC(=O)NCCOc1c(C)cc(cc1C)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A08 compound treatment 0.241 0.0295 0.91 0.217 0.0319 1.84 1.9441 0.947 1984236 ChemDiv2_001768 Brc1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A09 compound treatment 0.21 -0.00147 -0.05 0.194 0.00887 0.51 0.3305 0.6423 1259714 ChemDiv2_001769 OC(C(=O)OCCN1CCN(CC=C)CC1)(c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A10 compound treatment 0.221 0.00953 0.29 0.208 0.0229 1.32 1.1415 0.8435 1984237 ChemDiv2_001770 CCOC(=O)CSc1nn(C)c(=S)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A11 compound treatment 0.224 0.0125 0.39 0.202 0.0169 0.97 0.9617 0.9176 1414441 ChemDiv2_001771 Clc1c(NCC=C)cnn(Cc2ccccc2)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A12 compound treatment 0.226 0.0145 0.45 0.191 0.00587 0.34 0.556 0.9908 1984238 ChemDiv2_001772 CCCC(=O)c1ccc(N2CCc3ccccc3C2)c(F)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A13 compound treatment 0.211 -4.69E-4 -0.01 0.197 0.0119 0.69 0.4748 0.6921 1984239 ChemDiv2_001773 Cc1cc(C)c2c(O)nn(C3CCCCCC3)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A14 compound treatment 0.234 0.0225 0.69 0.221 0.0359 2.07 1.9552 0.8949 1212585 ChemDiv2_001774 Oc1ccc2occ(C(=O)c3ccc(F)cc3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A15 compound treatment 0.163 -0.0485 -1.49 0.171 -0.0141 -0.82 -1.6309 -0.9598 1984240 ChemDiv2_001775 Cc1nc2cc(Oc3ccc4[nH]c(C)nc4c3)ccc2[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A16 compound treatment 0.225 0.0135 0.42 0.209 0.0239 1.38 1.2694 0.8812 1984241 ChemDiv2_001776 O=C(C1CC1)c2oc3ccccc3c2n4cccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A17 compound treatment 0.21 -0.00147 -0.05 0.208 0.0229 1.32 0.9023 0.6825 1984242 ChemDiv2_001777 CC1=Nc2ccccc2N=C(NC(=O)CSc3nnnn3c4ccccc4)C1c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A18 compound treatment 0.227 0.0155 0.48 0.195 0.00987 0.57 0.7411 0.9961 1984243 ChemDiv2_001778 Cc1ccc(NC(=O)C2(C3c4ccccc4OC2=O)C3(C)C(=O)c5ccccc5)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A19 compound treatment 0.218 0.00653 0.2 0.194 0.00887 0.51 0.5045 0.9163 1984244 ChemDiv2_001779 CN(CCO)S(=O)(=O)c1ccc2c(c1)oc(=O)c3cc(ccc32)S(=O)(=O)N(C)CCO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A20 compound treatment 0.196 -0.0155 -0.48 0.185 -1.25E-4 -0.01 -0.3415 -0.7178 1984245 ChemDiv2_001780 CN(CCCc1nc2ccccc2[nH]1)S(=O)(=O)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A21 compound treatment 0.169 -0.0425 -1.31 0.186 8.75E-4 0.05 -0.8878 -0.6792 1984246 ChemDiv2_001781 CCc1ccc2nc3nc(C)cc(C)c3c(N)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A22 compound treatment 0.225 0.0135 0.42 0.192 0.00687 0.4 0.5751 0.9997 1984247 ChemDiv2_001782 COC(=O)C(C)Sc1ncnc2c1sc3nc(N4CCOCC4)c5CCCCc5c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A23 mock treatment 0.233 0.0215 0.66 0.195 0.00987 0.57 0.8716 0.9972 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 A24 mock treatment 0.231 0.0195 0.6 0.21 0.0249 1.44 1.4407 0.9251 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B01 compound treatment 0.219 0.00753 0.23 0.195 0.00987 0.57 0.5671 0.9212 1165883 ChemDiv2_001783 Cc1c(CCCN)c2ccccc2n1Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B02 compound treatment 0.212 5.31E-4 0.02 0.199 0.0139 0.8 0.5782 0.7214 1984248 ChemDiv2_001784 Clc1cccc(NC(=O)CC2OCCN(Cc3ccccc3)C2=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B03 compound treatment 0.225 0.0135 0.42 0.191 0.00587 0.34 0.5342 0.9949 1984249 ChemDiv2_001785 COc1ccc(OC)c(c1)c2sccc2CC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B04 compound treatment 0.226 0.0145 0.45 0.195 0.00987 0.57 0.7193 0.9927 1114285 ChemDiv2_001786 CCOC(C(=O)O)(c1ccccc1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B05 compound treatment 0.221 0.00953 0.29 0.195 0.00987 0.57 0.6106 0.9521 1984250 ChemDiv2_001787 CC(CN1CCC(C)CC1)OC(=O)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B06 compound treatment 0.201 -0.0105 -0.32 0.192 0.00687 0.4 0.0531 0.1039 1701764 ChemDiv2_001788 CN(CCc1ccccn1)Cc2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B07 compound treatment 0.203 -0.00847 -0.26 0.187 0.00187 0.11 -0.1076 -0.3814 1984251 ChemDiv2_001789 O=c1n(Cc2ccccn2)n(Cc3ccccn3)c(=O)n1c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B08 compound treatment 0.212 5.31E-4 0.02 0.19 0.00487 0.28 0.2107 0.7469 1984252 ChemDiv2_001790 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCOC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B09 compound treatment 0.198 -0.0135 -0.41 0.188 0.00287 0.17 -0.1755 -0.3932 1418419 ChemDiv2_001791 COc1nc2CCCNC(=O)c2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B10 compound treatment 0.216 0.00453 0.14 0.212 0.0269 1.55 1.1962 0.7675 1984253 ChemDiv2_001792 Cc1oc(cc1C(=O)NCC(=O)O)c2ccc3OCCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B11 compound treatment 0.203 -0.00847 -0.26 0.198 0.0129 0.74 0.3417 0.4336 1984254 ChemDiv2_001793 COc1c(F)c(F)c(C(=O)O)c(Nc2ccccc2)c1F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B12 compound treatment 0.205 -0.00647 -0.2 0.198 0.0129 0.74 0.3852 0.5003 1984255 ChemDiv2_001794 CN(C)CCNC(=O)C1CCCNC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B13 compound treatment 0.127 -0.0845 -2.6 0.138 -0.0471 -2.72 -3.7616 -0.9997 1984256 ChemDiv2_001795 Oc1ccccc1CNc2cc3ccccc3oc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B14 compound treatment 0.211 -4.69E-4 -0.01 0.195 0.00987 0.57 0.3931 0.689 1984257 ChemDiv2_001796 OCCn1c(CCCCc2nc3ccccc3n2CCO)nc4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B15 compound treatment 0.206 -0.00547 -0.17 0.202 0.0169 0.97 0.5703 0.5766 1352808 ChemDiv2_001797 COc1ccc(cc1)c2ccc3c(n2)sc4c(O)cc(=O)[nH]c34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B16 compound treatment 0.207 -0.00447 -0.14 0.2 0.0149 0.86 0.5103 0.5865 1984258 ChemDiv2_001798 CN(C)c1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B17 compound treatment 0.229 0.0175 0.54 0.194 0.00887 0.51 0.7437 0.9997 1984259 ChemDiv2_001799 CC1=Nc2ccccc2N=C(NC(=O)c3ccccc3)C1c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B18 compound treatment 0.205 -0.00647 -0.2 0.186 8.75E-4 0.05 -0.1049 -0.5112 1984260 ChemDiv2_001800 CC(C)CCNC(=O)c1ccc-2c(c1)C(=O)c3ccccc32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B19 compound treatment 0.204 -0.00747 -0.23 0.195 0.00987 0.57 0.2409 0.3918 1984261 ChemDiv2_001801 CN(C)CC(CN(C)C)Oc1cc(C)c2ccccc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B20 compound treatment 0.207 -0.00447 -0.14 0.194 0.00887 0.51 0.2653 0.4999 1984262 ChemDiv2_001802 CC(=O)Oc1cc2c(C(=O)NCCN3CCOCC3)c(C)oc2c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B21 compound treatment 0.205 -0.00647 -0.2 0.192 0.00687 0.4 0.1401 0.3155 1984263 ChemDiv2_001803 OCc1cn(CC(=O)Nc2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B22 compound treatment 0.21 -0.00147 -0.05 0.187 0.00187 0.11 0.0446 0.3804 1262792 ChemDiv2_001804 Cc1nonc1NC(=O)c2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B23 mock treatment 0.217 0.00553 0.17 0.186 8.75E-4 0.05 0.156 0.8792 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 B24 mock treatment 0.23 0.0185 0.57 0.198 0.0129 0.74 0.9288 0.9914 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C01 compound treatment 0.216 0.00453 0.14 0.202 0.0169 0.97 0.7878 0.8001 1538682 ChemDiv2_001805 Brc1ccccc1OCc2cccc(c2)C(=O)NCc3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C02 compound treatment 0.181 -0.0305 -0.94 0.173 -0.0121 -0.7 -1.1578 -0.9897 1984264 ChemDiv2_001806 C(NCc1cccnc1)c2ccc(OCc3ccccc3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C03 compound treatment 0.192 -0.0195 -0.6 0.183 -0.00213 -0.12 -0.5102 -0.8347 1984265 ChemDiv2_001807 COc1ccc(CNC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C04 compound treatment 0.199 -0.0125 -0.38 0.18 -0.00513 -0.3 -0.4805 -0.9918 1984266 ChemDiv2_001808 OC(=O)C(CC(=O)c1ccccc1)c2cn(CCC#N)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C05 compound treatment 0.195 -0.0165 -0.51 0.178 -0.00713 -0.41 -0.6491 -0.9947 1984267 ChemDiv2_001809 CN(C)C(=O)c1ccc(COc2ccccc2Br)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C06 compound treatment 0.195 -0.0165 -0.51 0.187 0.00187 0.11 -0.2816 -0.5436 1984268 ChemDiv2_001810 Cc1ccc(cc1)C(=O)COc2cccc(c2)c3cnc4ccccc4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C07 compound treatment 0.196 -0.0155 -0.48 0.18 -0.00513 -0.3 -0.5457 -0.9739 1123872 ChemDiv2_001811 COc1ccc(C)cc1C(=O)C2CC(C(=O)O)C(C)(C)C2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C08 compound treatment 0.202 -0.00947 -0.29 0.216 0.0309 1.78 1.0551 0.5839 1984269 ChemDiv2_001812 Fc1c(F)c(F)c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(F)c1F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C09 compound treatment 0.19 -0.0215 -0.66 0.179 -0.00613 -0.35 -0.717 -0.9572 1349824 ChemDiv2_001813 C1COC(CN1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C10 compound treatment 0.191 -0.0205 -0.63 0.203 0.0179 1.03 0.2849 0.2356 1788844 ChemDiv2_001814 O=C(Nc1ccc(cc1)S(=O)(=O)N2CCCCCC2)c3nc4ncccn4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C11 compound treatment 0.202 -0.00947 -0.29 0.187 0.00187 0.11 -0.1293 -0.4163 1984270 ChemDiv2_001815 CC(C(=O)O)n1cnc2scc(c3ccc(Br)cc3)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C12 compound treatment 0.184 -0.0275 -0.84 0.181 -0.00413 -0.24 -0.7658 -0.8725 1984271 ChemDiv2_001816 CCCC(=O)c1ccc(N2CCN(CC)CC2)c(F)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C13 compound treatment 0.19 -0.0215 -0.66 0.177 -0.00813 -0.47 -0.7987 -0.986 1984272 ChemDiv2_001817 CC1=NOC(=O)C1C(c2c(C)nn(c2O)c3ccccc3)c4cccc(Br)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C14 compound treatment 0.188 -0.0235 -0.72 0.181 -0.00413 -0.24 -0.6788 -0.8931 1553754 ChemDiv2_001818 Cc1ccc(cc1)S(=O)(=O)CCN2CCC(O)(CC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C15 compound treatment 0.172 -0.0395 -1.21 0.164 -0.0211 -1.22 -1.7211 -1.0 1984273 ChemDiv2_001819 CCc1nc2cc(Oc3ccc4[nH]c(CC)nc4c3)ccc2[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C16 compound treatment 0.186 -0.0255 -0.78 0.183 -0.00213 -0.12 -0.6407 -0.808 1984274 ChemDiv2_001820 COc1ccc2nc(C)c(cc2c1)C(=O)OCCN(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C17 compound treatment 0.194 -0.0175 -0.54 0.181 -0.00413 -0.24 -0.5484 -0.9331 1984275 ChemDiv2_001821 N#Cc1cnc(Nc2nc3ccccc3s2)nc1c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C18 compound treatment 0.202 -0.00947 -0.29 0.183 -0.00213 -0.12 -0.2927 -0.9262 1984276 ChemDiv2_001822 CC1(C2c3cc(Br)ccc3OC(=O)C21C(=O)NCc4ccccc4)C(=O)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C19 compound treatment 0.179 -0.0325 -1.0 0.178 -0.00713 -0.41 -0.9971 -0.9232 1984277 ChemDiv2_001823 Cc1ccnc(NCc2ccc(Cl)cc2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C20 compound treatment 0.181 -0.0305 -0.94 0.175 -0.0101 -0.58 -1.0761 -0.9742 1984278 ChemDiv2_001824 Fc1ccc(cc1)C(=O)Nc2nsc(n2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C21 compound treatment 0.199 -0.0125 -0.38 0.177 -0.00813 -0.47 -0.603 -0.995 1984279 ChemDiv2_001825 CCCc1nc2ccccc2n3cc4c(=O)n(C)c(=O)n(C)c4c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C22 compound treatment 0.198 -0.0135 -0.41 0.177 -0.00813 -0.47 -0.6247 -0.9981 1386494 ChemDiv2_001826 CCOc1nc2ccccc2c(=O)n1Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C23 mock treatment 0.191 -0.0205 -0.63 0.174 -0.0111 -0.64 -0.8995 -0.9999 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 C24 mock treatment 0.212 5.31E-4 0.02 0.177 -0.00813 -0.47 -0.3203 -0.6821 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D01 compound treatment 0.215 0.00353 0.11 0.205 0.0199 1.15 0.8885 0.7706 1308879 ChemDiv2_001827 Cc1nn(Cc2ccccc2)c(C)c1C(=O)NS(=O)(=O)c3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D02 compound treatment 0.208 -0.00347 -0.11 0.192 0.00687 0.4 0.2054 0.4994 1984280 ChemDiv2_001828 COc1cccc(NC(=O)CC2OCCN(Cc3ccccc3)C2=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D03 compound treatment 0.244 0.0325 1.0 0.243 0.0579 3.34 3.0712 0.8802 1984281 ChemDiv2_001829 COc1ccc(cc1)C(=O)c2cc(CC(=O)O)c(s2)c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D04 compound treatment 0.208 -0.00347 -0.11 0.192 0.00687 0.4 0.2054 0.4994 1984282 ChemDiv2_001830 CC[C@]1(C=CCN2CCC3(C4N(C)c5cc(OC)c(Br)cc53)C21)[C@@H](OC(=O)C)[C@]4(O)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D05 compound treatment 0.202 -0.00947 -0.29 0.19 0.00487 0.28 -0.0068 -0.0168 1984283 ChemDiv2_001831 CC(CN1CCC(C)CC1)OC(=O)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D06 compound treatment 0.197 -0.0145 -0.44 0.185 -1.25E-4 -0.01 -0.3198 -0.7185 1984284 ChemDiv2_001832 CN(CCc1ccccn1)S(=O)(=O)c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D07 compound treatment 0.194 -0.0175 -0.54 0.193 0.00787 0.45 -0.0583 -0.0828 1984285 ChemDiv2_001833 Brc1cccc(COC(=O)CN2CC(CC2=O)c3ccccc3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D08 compound treatment 0.203 -0.00847 -0.26 0.188 0.00287 0.17 -0.0667 -0.2161 1984286 ChemDiv2_001834 CCCc1nc2c3cc4COC(C)(C)Cc4nc3sc2c(=O)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D09 compound treatment 0.209 -0.00247 -0.08 0.192 0.00687 0.4 0.2271 0.5617 1984287 ChemDiv2_001835 CC(=CCC1(CN2CC3CN(C1)CC2)C3=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D10 compound treatment 0.2 -0.0115 -0.35 0.191 0.00587 0.34 -0.0095 -0.0193 1984288 ChemDiv2_001836 Cc1cccc(OCCn2c(=O)sc3ccccc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D11 compound treatment 0.207 -0.00447 -0.14 0.183 -0.00213 -0.12 -0.184 -0.9984 1984289 ChemDiv2_001837 COC(=O)Cn1ncc2ccccc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D12 compound treatment 0.196 -0.0155 -0.48 0.191 0.00587 0.34 -0.0964 -0.165 1222932 ChemDiv2_001838 CC(Cc1cn(Cc2ccccc2)c3ccccc13)NC(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D13 compound treatment 0.283 0.0715 2.2 0.281 0.0959 5.54 5.4713 0.9182 1984290 ChemDiv2_001839 Oc1ccc(c2n[nH]cc2c3ccc(Cl)cc3)c(O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D14 compound treatment 0.195 -0.0165 -0.51 0.187 0.00187 0.11 -0.2816 -0.5436 1984291 ChemDiv2_001840 Nc1ncn(Cc2ccccc2)c3nc(SCC(=O)O)nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D15 compound treatment 0.192 -0.0195 -0.6 0.201 0.0159 0.92 0.225 0.2054 1984292 ChemDiv2_001841 CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D16 compound treatment 0.204 -0.00747 -0.23 0.203 0.0179 1.03 0.5676 0.5367 1984293 ChemDiv2_001842 COc1ccccc1CNc2ccc(CNc3ncn[nH]3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D17 compound treatment 0.212 5.31E-4 0.02 0.202 0.0169 0.97 0.7008 0.7189 1984294 ChemDiv2_001843 CC(N1C(=O)c2ccccc2C1=O)C(=O)NC3=Nc4ccccc4N=C(C)C3c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D18 compound treatment 0.205 -0.00647 -0.2 0.176 -0.00913 -0.53 -0.5134 -0.9113 1984295 ChemDiv2_001844 CC(C)(CO)NC(=O)c1ccc-2c(c1)C(=O)c3ccccc32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D19 compound treatment 0.195 -0.0165 -0.51 0.189 0.00387 0.22 -0.1999 -0.361 1984296 ChemDiv2_001845 CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D20 compound treatment 0.197 -0.0145 -0.44 0.172 -0.0131 -0.76 -0.8507 -0.9678 1984297 ChemDiv2_001846 COc1ccc(cc1)C(Nc2ccccn2)c3oc(CO)cc(=O)c3O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D21 compound treatment 0.194 -0.0175 -0.54 0.182 -0.00313 -0.18 -0.5075 -0.8955 1984298 ChemDiv2_001847 Cc1c(C#N)c(=O)n(nc1C(=O)O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D22 compound treatment 0.204 -0.00747 -0.23 0.186 8.75E-4 0.05 -0.1267 -0.5386 1984299 ChemDiv2_001848 NC(=O)[C@@H]1[C@@H](c2ccccc2)C1(C#N)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D23 mock treatment 0.197 -0.0145 -0.44 0.184 -0.00113 -0.06 -0.3606 -0.8019 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 D24 mock treatment 0.21 -0.00147 -0.05 0.189 0.00387 0.22 0.1263 0.5532 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E01 compound treatment 0.218 0.00653 0.2 0.195 0.00987 0.57 0.5453 0.9018 1320012 ChemDiv2_001849 Cc1ccc(CNC(=O)c2cccc(Cn3cc(Cl)cn3)c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E02 compound treatment 0.198 -0.0135 -0.41 0.187 0.00187 0.11 -0.2163 -0.5053 1984300 ChemDiv2_001850 COc1cccc(CNCc2cccnc2)c1OCc3ccccc3F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E03 compound treatment 0.226 0.0145 0.45 0.211 0.0259 1.49 1.3728 0.88 1651527 ChemDiv2_001851 Clc1cnn(Cc2ccc(cc2)C(=O)NCc3ccc4OCOc4c3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E04 compound treatment 0.209 -0.00247 -0.08 0.19 0.00487 0.28 0.1454 0.4986 1984301 ChemDiv2_001852 CC(=C)Cc1c(C)nc(CC=C)nc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E05 compound treatment 0.204 -0.00747 -0.23 0.198 0.0129 0.74 0.3634 0.4669 1984302 ChemDiv2_001853 COc1ccc(cc1)S(=O)(=O)N2CCCCC2c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E06 compound treatment 0.215 0.00353 0.11 0.213 0.0279 1.61 1.2153 0.7531 1984303 ChemDiv2_001854 Cc1ccc(cc1)C(=O)COc2ccc(cc2)c3cnc4ccccc4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E07 compound treatment 0.205 -0.00647 -0.2 0.19 0.00487 0.28 0.0584 0.1695 1984304 ChemDiv2_001855 COC1(OC)N=C(N)C2(C#N)C(c3ccccc3)C21C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E08 compound treatment 0.208 -0.00347 -0.11 0.189 0.00387 0.22 0.0828 0.3341 1984305 ChemDiv2_001856 Nc1cccc(CCC(=O)O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E09 compound treatment 0.2 -0.0115 -0.35 0.19 0.00487 0.28 -0.0503 -0.1115 1984306 ChemDiv2_001857 O=C1CC(CN1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E10 compound treatment 0.209 -0.00247 -0.08 0.202 0.0169 0.97 0.6355 0.6501 1788846 ChemDiv2_001858 COc1ccccc1NS(=O)(=O)c2ccc(NC(=O)c3nc4ncccn4n3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E11 compound treatment 0.194 -0.0175 -0.54 0.192 0.00687 0.4 -0.0991 -0.1483 1984307 ChemDiv2_001859 CNCCn1ccc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E12 compound treatment 0.205 -0.00647 -0.2 0.194 0.00887 0.51 0.2218 0.4034 1984308 ChemDiv2_001860 CCCCn1c(=O)oc2ccc(C)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E13 compound treatment 0.215 0.00353 0.11 0.196 0.0109 0.63 0.521 0.8172 1594375 ChemDiv2_001861 Clc1ccc(cc1)c2n[nH]c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E14 compound treatment 0.201 -0.0105 -0.32 0.192 0.00687 0.4 0.0531 0.1039 1154456 ChemDiv2_001862 CC1CN(CCO)Cc2ccc(Cl)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E15 compound treatment 0.119 -0.0925 -2.84 0.123 -0.0621 -3.59 -4.5482 -0.9934 1984309 ChemDiv2_001863 Cc1ccc(cc1)S(=O)(=O)Nc2ccc3nc([nH]c3c2)c4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E16 compound treatment 0.212 5.31E-4 0.02 0.189 0.00387 0.22 0.1698 0.7567 1274375 ChemDiv2_001864 O=C(c1cccnc1)n2nc3-c4ccccc4C(=O)c5cccc2c35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E17 compound treatment 0.212 5.31E-4 0.02 0.207 0.0219 1.26 0.905 0.7162 1984310 ChemDiv2_001865 N#Cc1cnc(Nc2nc3ccccc3o2)nc1c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E18 compound treatment 0.214 0.00253 0.08 0.187 0.00187 0.11 0.1316 0.9869 1984311 ChemDiv2_001866 CC1(C2c3cc(Br)ccc3OC(=O)C21C(=O)N4CCOCC4)C(=O)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E19 compound treatment 0.188 -0.0235 -0.72 0.188 0.00287 0.17 -0.3929 -0.5306 1984312 ChemDiv2_001867 CN(C)c1ccc(CNc2ccccn2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E20 compound treatment 0.204 -0.00747 -0.23 0.183 -0.00213 -0.12 -0.2492 -0.9569 1984313 ChemDiv2_001868 CC(C)(C)C(=O)Nc1nsc(n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E21 compound treatment 0.2 -0.0115 -0.35 0.197 0.0119 0.69 0.2356 0.3055 1984314 ChemDiv2_001869 Cc1ccc(cc1)c2nc3ccccc3n4cc5c(=O)n(C)c(=O)n(C)c5c24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E22 compound treatment 0.196 -0.0155 -0.48 0.185 -1.25E-4 -0.01 -0.3415 -0.7178 1984315 ChemDiv2_001870 CC1(CN(CC2(C)CN(C1)S(=O)(=O)c3ccccc3)S(=O)(=O)c4ccccc4)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E23 mock treatment 0.198 -0.0135 -0.41 0.18 -0.00513 -0.3 -0.5022 -0.9864 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 E24 mock treatment 0.21 -0.00147 -0.05 0.19 0.00487 0.28 0.1672 0.5862 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F01 compound treatment 0.208 -0.00347 -0.11 0.193 0.00787 0.45 0.2462 0.527 1916040 ChemDiv2_001871 CCOC(=O)c1c(C)nc(nc1N)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F02 compound treatment 0.229 0.0175 0.54 0.197 0.0119 0.69 0.8662 0.9929 1532847 ChemDiv2_001872 O=C1NC(=O)C2C1Sc3[nH]c(=O)sc3C2c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F03 compound treatment 0.211 -4.69E-4 -0.01 0.205 0.0199 1.15 0.8015 0.6982 1984316 ChemDiv2_001873 COc1ccc(cc1)c2c(oc3ncnc(C)c23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F04 compound treatment 0.203 -0.00847 -0.26 0.195 0.00987 0.57 0.2191 0.3495 1137506 ChemDiv2_001874 CC1(C)Oc2ccc3ccc(=O)oc3c2C(C1O)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F05 compound treatment 0.206 -0.00547 -0.17 0.199 0.0139 0.8 0.4478 0.5468 1984317 ChemDiv2_001875 CC(CN1CCC(C)CC1)OC(=O)C2COc3ccccc3O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F06 compound treatment 0.214 0.00253 0.08 0.191 0.00587 0.34 0.295 0.8473 1984318 ChemDiv2_001876 CCCSc1nnc2nc3n(C)c4ccccc4c3nn12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F07 compound treatment 0.203 -0.00847 -0.26 0.187 0.00187 0.11 -0.1076 -0.3814 1984319 ChemDiv2_001877 COC(=O)c1ccc(cc1)n2nnnc2SCC(=O)c3ccc(O)c(O)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F08 compound treatment 0.208 -0.00347 -0.11 0.192 0.00687 0.4 0.2054 0.4994 1984320 ChemDiv2_001878 Oc1nc2ccccc2nc1CCC(=O)OCc3ccc(Br)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F09 compound treatment 0.2 -0.0115 -0.35 0.198 0.0129 0.74 0.2764 0.3359 1984321 ChemDiv2_001879 CC(=CCC1(CN2CC3CN(C1)CC2)C3O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F10 compound treatment 0.206 -0.00547 -0.17 0.189 0.00387 0.22 0.0393 0.1405 1984322 ChemDiv2_001880 Cc1ccc(OCCn2c(=O)sc3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F11 compound treatment 0.203 -0.00847 -0.26 0.189 0.00387 0.22 -0.0259 -0.0754 1984323 ChemDiv2_001881 COC(=O)C(C)n1ncc2ccccc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F12 compound treatment 0.2 -0.0115 -0.35 0.193 0.00787 0.45 0.0722 0.1255 1984324 ChemDiv2_001882 CC(N)Cc1c[nH]c2cc3OCCOc3cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F13 compound treatment 0.256 0.0445 1.37 0.271 0.0859 4.96 4.4757 0.8698 1984325 ChemDiv2_001883 CCCc1cc(c2n[nH]cc2c3ccc4OCCCOc4c3)c(O)cc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F14 compound treatment 0.212 5.31E-4 0.02 0.191 0.00587 0.34 0.2515 0.7403 1984326 ChemDiv2_001884 CCN(CC)Cc1cc(oc1CC)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F15 compound treatment 0.208 -0.00347 -0.11 0.198 0.0129 0.74 0.4504 0.5995 1984327 ChemDiv2_001885 COc1csc2nc(C)cc(C)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F16 compound treatment 0.202 -0.00947 -0.29 0.187 0.00187 0.11 -0.1293 -0.4163 1984328 ChemDiv2_001886 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F17 compound treatment 0.175 -0.0365 -1.12 0.209 0.0239 1.38 0.182 0.1024 1984329 ChemDiv2_001887 CCOC(=O)CC1=Nc2ccccc2NC(=O)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F18 compound treatment 0.218 0.00653 0.2 0.21 0.0249 1.44 1.158 0.7982 1984330 ChemDiv2_001888 O=C(NCc1ccco1)c2ccc-3c(c2)C(=O)c4ccccc43 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F19 compound treatment 0.16 -0.0515 -1.58 0.161 -0.0241 -1.39 -2.1046 -0.998 1984331 ChemDiv2_001889 Cc1ccc2[nH]c(CCc3nc4cc(C)ccc4[nH]3)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F20 compound treatment 0.189 -0.0225 -0.69 0.172 -0.0131 -0.76 -1.0247 -0.9989 1163426 ChemDiv2_001890 COC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCc3cccc(O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F21 compound treatment 0.215 0.00353 0.11 0.208 0.0229 1.32 1.0111 0.7627 1984332 ChemDiv2_001891 CCOC(=O)c1nn(c2ccc(C)cc2)c(=O)c3c(N)scc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F22 compound treatment 0.205 -0.00647 -0.2 0.191 0.00587 0.34 0.0993 0.2524 1984333 ChemDiv2_001892 COC(=O)Nc1ccc(Cl)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F23 mock treatment 0.205 -0.00647 -0.2 0.185 -1.25E-4 -0.01 -0.1458 -0.7323 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 F24 mock treatment 0.209 -0.00247 -0.08 0.19 0.00487 0.28 0.1454 0.4986 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G01 compound treatment 0.204 -0.00747 -0.23 0.189 0.00387 0.22 -0.0042 -0.013 1880807 ChemDiv2_001893 CC(C)CNC(=O)c1cccc(Cn2cc(Cl)cn2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G02 compound treatment 0.173 -0.0385 -1.18 0.179 -0.00613 -0.35 -1.0867 -0.88 1984334 ChemDiv2_001894 CCOc1cc(CNCc2cccnc2)cc(Cl)c1OCc3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G03 compound treatment 0.198 -0.0135 -0.41 0.182 -0.00313 -0.18 -0.4205 -0.9307 1984335 ChemDiv2_001895 Clc1cnn(Cc2ccc(cc2)C(=O)NCc3ccccc3Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G04 compound treatment 0.202 -0.00947 -0.29 0.189 0.00387 0.22 -0.0477 -0.1297 1984336 ChemDiv2_001896 OC(=O)COc1ccc(cc1)S(=O)(=O)NCCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G05 compound treatment 0.2 -0.0115 -0.35 0.184 -0.00113 -0.06 -0.2954 -0.8235 1984337 ChemDiv2_001897 CCC1CC(C)(C)CCN1C(=O)c2cc(=O)[nH]c(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G06 compound treatment 0.191 -0.0205 -0.63 0.186 8.75E-4 0.05 -0.4094 -0.6483 1224585 ChemDiv2_001898 Cc1nc2ccccc2nc1OCC(=O)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G07 compound treatment 0.201 -0.0105 -0.32 0.192 0.00687 0.4 0.0531 0.1039 1984338 ChemDiv2_001899 CCOC1(OCC)N=C(N)C2(C#N)C(c3ccc(NC(=O)C)cc3)C21C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G08 compound treatment 0.206 -0.00547 -0.17 0.191 0.00587 0.34 0.121 0.3195 1984339 ChemDiv2_001900 CCCN1C(=O)C(NC(=O)C)c2cc(F)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G09 compound treatment 0.196 -0.0155 -0.48 0.187 0.00187 0.11 -0.2598 -0.5325 1984340 ChemDiv2_001901 CC(C)N1CCC(C1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G10 compound treatment 0.199 -0.0125 -0.38 0.203 0.0179 1.03 0.4589 0.4167 1788848 ChemDiv2_001902 Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3nc4ncccn4n3)cc2)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G11 compound treatment 0.205 -0.00647 -0.2 0.185 -1.25E-4 -0.01 -0.1458 -0.7323 1136118 ChemDiv2_001903 C(NCC1CCCO1)C2CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G12 compound treatment 0.207 -0.00447 -0.14 0.181 -0.00413 -0.24 -0.2657 -0.9658 1446362 ChemDiv2_001904 CC(=O)Nc1scc(c1C(=O)N2CCOCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G13 compound treatment 0.188 -0.0235 -0.72 0.187 0.00187 0.11 -0.4338 -0.5944 1984341 ChemDiv2_001905 Clc1ccccc1OCCCN2CCNCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G14 compound treatment 0.198 -0.0135 -0.41 0.189 0.00387 0.22 -0.1346 -0.286 1483195 ChemDiv2_001906 CCOC(=O)c1oc2ccccc2c1CN3CCN(C)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G15 compound treatment 0.201 -0.0105 -0.32 0.189 0.00387 0.22 -0.0694 -0.177 1984342 ChemDiv2_001907 C(/C=C/c1ccccc1)N2CCN(C/C=C/c3ccccc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G16 compound treatment 0.202 -0.00947 -0.29 0.181 -0.00413 -0.24 -0.3744 -0.995 1933627 ChemDiv2_001908 COC(=O)c1nc2nc(C)cc(C)n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G17 compound treatment 0.194 -0.0175 -0.54 0.184 -0.00113 -0.06 -0.4258 -0.7869 1984343 ChemDiv2_001909 COC(=O)CSc1nc(C)c2CCCCc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G18 compound treatment 0.2 -0.0115 -0.35 0.183 -0.00213 -0.12 -0.3362 -0.9002 1984344 ChemDiv2_001910 OC1(C(OC(=O)C21CCCC2)c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G19 compound treatment 0.209 -0.00247 -0.08 0.203 0.0179 1.03 0.6764 0.6533 1984345 ChemDiv2_001911 CCN(CC)c1ccc(CNc2ccc(Br)cn2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G20 compound treatment 0.212 5.31E-4 0.02 0.207 0.0219 1.26 0.905 0.7162 1984346 ChemDiv2_001912 COc1cc(cc(OC)c1OC)C(=O)Nc2nsc(n2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G21 compound treatment 0.198 -0.0135 -0.41 0.183 -0.00213 -0.12 -0.3797 -0.8789 1984347 ChemDiv2_001913 Cc1ccc(cc1)c2c3c(=O)n(C)c(=O)n(C)c3c4c(C)cc(C)nn24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G22 compound treatment 0.199 -0.0125 -0.38 0.178 -0.00713 -0.41 -0.5622 -0.9994 1984348 ChemDiv2_001914 O=c1oc2cc(ccc2c3ccc(cc13)S(=O)(=O)N4CCCC4)S(=O)(=O)N5CCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G23 mock treatment 0.198 -0.0135 -0.41 0.178 -0.00713 -0.41 -0.5839 -1.0 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 G24 mock treatment 0.215 0.00353 0.11 0.179 -0.00613 -0.35 -0.1734 -0.4685 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H01 compound treatment 0.198 -0.0135 -0.41 0.179 -0.00613 -0.35 -0.5431 -0.9969 1452174 ChemDiv2_001915 CSc1nc(nc2[nH]c(cc(=O)c12)c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H02 compound treatment 0.204 -0.00747 -0.23 0.196 0.0109 0.63 0.2817 0.4212 1984349 ChemDiv2_001916 Cc1nc(SCc2ccc(cc2)C(=O)O)nc3CCCCc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H03 compound treatment 0.196 -0.0155 -0.48 0.192 0.00687 0.4 -0.0556 -0.0897 1984350 ChemDiv2_001917 CC(CN(C)Cc1ccccc1)OC(=O)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H04 compound treatment 0.202 -0.00947 -0.29 0.185 -1.25E-4 -0.01 -0.211 -0.7244 1984351 ChemDiv2_001918 COc1cc2CCN(C3CC4(C=CC(=O)C=C4)c(c32)c1OC)C(=O)CCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H05 compound treatment 0.196 -0.0155 -0.48 0.192 0.00687 0.4 -0.0556 -0.0897 1984352 ChemDiv2_001919 CC(CN1CCN(Cc2ccccc2)CC1)OC(=O)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H06 compound treatment 0.194 -0.0175 -0.54 0.182 -0.00313 -0.18 -0.5075 -0.8955 1984353 ChemDiv2_001920 CC(=O)Nc1ccccc1c2nn3c(C)csc3nc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H07 compound treatment 0.195 -0.0165 -0.51 0.183 -0.00213 -0.12 -0.4449 -0.8538 1984354 ChemDiv2_001921 Fc1ccc(NC(=O)CS(=O)(=O)c2nnnn2C3CCCCC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H08 compound treatment 0.197 -0.0145 -0.44 0.195 0.00987 0.57 0.0887 0.1226 1984355 ChemDiv2_001922 CCOC(=O)c1ccc(COC(=O)CCc2nc3ccccc3nc2O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H09 compound treatment 0.2 -0.0115 -0.35 0.191 0.00587 0.34 -0.0095 -0.0193 1984356 ChemDiv2_001923 Cc1ccc(CC2(CN3CC4CN(C2)CC3)C4=O)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H10 compound treatment 0.256 0.0445 1.37 0.253 0.0679 3.92 3.7406 0.9007 1984357 ChemDiv2_001924 COc1ccccc1OCCn2c(=O)sc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H11 compound treatment 0.228 0.0165 0.51 0.21 0.0249 1.44 1.3754 0.9025 1984358 ChemDiv2_001925 CC1CCC(=O)C(C1)C(CC(=O)c2ccccc2)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H12 compound treatment 0.208 -0.00347 -0.11 0.179 -0.00613 -0.35 -0.3256 -0.8811 1984359 ChemDiv2_001926 Cc1cc(C)c2cc3n(ccc3cc2n1)C4OC[C@H](O)[C@H](O)[C@H]4O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H13 compound treatment 0.196 -0.0155 -0.48 0.18 -0.00513 -0.3 -0.5457 -0.9739 1984360 ChemDiv2_001927 Cn1c(nc2cc(N)ccc12)c3ccc(N)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H14 compound treatment 0.192 -0.0195 -0.6 0.188 0.00287 0.17 -0.306 -0.4924 1984361 ChemDiv2_001928 Cc1ccc(Nc2nc(=O)c3cccnc3s2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H15 compound treatment 0.176 -0.0355 -1.09 0.175 -0.0101 -0.58 -1.1849 -0.9573 1984362 ChemDiv2_001929 CNc1nc2[nH]c(=O)c3C(C(=C(N)Oc3c2s1)C#N)c4cccc(F)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H16 compound treatment 0.192 -0.0195 -0.6 0.184 -0.00113 -0.06 -0.4693 -0.7793 1984363 ChemDiv2_001930 Cc1ccc(cc1)S(=O)(=O)/N=C\2/C=C(Sc3nc[nH]n3)C(=O)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H17 compound treatment 0.218 0.00653 0.2 0.207 0.0219 1.26 1.0355 0.8094 1984364 ChemDiv2_001931 Cc1ccc(Nc2nc(CSc3nnnn3c4ccccc4)cc(=O)[nH]2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H18 compound treatment 0.192 -0.0195 -0.6 0.184 -0.00113 -0.06 -0.4693 -0.7793 1984365 ChemDiv2_001932 CC1=CC(=O)N(C1c2ccc(Cl)cc2)c3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H19 compound treatment 0.195 -0.0165 -0.51 0.183 -0.00213 -0.12 -0.4449 -0.8538 1984366 ChemDiv2_001933 CC(C)OC(=O)CCCN1C(=O)c2ccc(N)cc2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H20 compound treatment 0.2 -0.0115 -0.35 0.19 0.00487 0.28 -0.0503 -0.1115 1984367 ChemDiv2_001934 Cc1ccc2oc(=O)cc(CSc3cnc4ccccc4n3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H21 compound treatment 0.214 0.00253 0.08 0.177 -0.00813 -0.47 -0.2768 -0.5819 1984368 ChemDiv2_001935 OCc1ccc(cc1F)N2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H22 compound treatment 0.198 -0.0135 -0.41 0.184 -0.00113 -0.06 -0.3388 -0.8081 1519166 ChemDiv2_001936 OCCN1CCN(CCSc2ccccc2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H23 mock treatment 0.203 -0.00847 -0.26 0.18 -0.00513 -0.3 -0.3935 -0.998 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 H24 mock treatment 0.217 0.00553 0.17 0.183 -0.00213 -0.12 0.0335 0.1597 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I01 compound treatment 0.217 0.00553 0.17 0.192 0.00687 0.4 0.4011 0.9284 1518251 ChemDiv2_001937 CCc1c(C)sc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)c1C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I02 compound treatment 0.21 -0.00147 -0.05 0.189 0.00387 0.22 0.1263 0.5532 1984369 ChemDiv2_001938 CC(C)(CO)NCc1ccc(F)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I03 compound treatment 0.208 -0.00347 -0.11 0.196 0.0109 0.63 0.3687 0.5787 1984370 ChemDiv2_001939 CCN(CC)C(=O)c1ccc(Cn2cc(Cl)cn2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I04 compound treatment 0.203 -0.00847 -0.26 0.182 -0.00313 -0.18 -0.3118 -0.984 1984371 ChemDiv2_001940 COc1cc(CO)cc(Br)c1OCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I05 compound treatment 0.203 -0.00847 -0.26 0.195 0.00987 0.57 0.2191 0.3495 1984372 ChemDiv2_001941 Clc1ncnc2n(c3ccccc3)c(=S)sc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I06 compound treatment 0.175 -0.0365 -1.12 0.171 -0.0141 -0.82 -1.37 -0.9878 1984373 ChemDiv2_001942 Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I07 compound treatment 0.207 -0.00447 -0.14 0.189 0.00387 0.22 0.0611 0.2326 1984374 ChemDiv2_001943 COc1ccc(cc1OC)C2C3(C#N)C(=NC4(OCCO4)C23C#N)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I08 compound treatment 0.254 0.0425 1.31 0.227 0.0419 2.42 2.6352 0.9583 1984375 ChemDiv2_001944 OC(=O)COc1ccc(cc1)c2nc3ccccc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I09 compound treatment 0.201 -0.0105 -0.32 0.189 0.00387 0.22 -0.0694 -0.177 1670408 ChemDiv2_001945 CN(C)CCOC(=O)c1ccc2OCCOc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I10 compound treatment 0.207 -0.00447 -0.14 0.2 0.0149 0.86 0.5103 0.5865 1984376 ChemDiv2_001946 CC(C)CC(NC(=O)c1ccco1)C(=O)Nc2ccc3OCCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I11 compound treatment 0.19 -0.0215 -0.66 0.195 0.00987 0.57 -0.0636 -0.0728 1027543 ChemDiv2_001947 NCc1cc2ccccc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I12 compound treatment 0.223 0.0115 0.35 0.194 0.00887 0.51 0.6132 0.9838 1984377 ChemDiv2_001948 CCCCc1cc(c2n[nH]c(=S)o2)c3ccccc3n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I13 compound treatment 0.187 -0.0245 -0.75 0.182 -0.00313 -0.18 -0.6597 -0.8525 1984378 ChemDiv2_001949 Oc1ccc(cc1)N(Cc2ccco2)C(=O)COc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I14 compound treatment 0.194 -0.0175 -0.54 0.184 -0.00113 -0.06 -0.4258 -0.7869 1294440 ChemDiv2_001950 CCc1nc2c3ccccc3oc2c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I15 compound treatment 0.195 -0.0165 -0.51 0.187 0.00187 0.11 -0.2816 -0.5436 1984379 ChemDiv2_001951 CC(Oc1cccc(Cl)c1)C(=O)NCc2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I16 compound treatment 0.199 -0.0125 -0.38 0.181 -0.00413 -0.24 -0.4396 -0.9738 1984380 ChemDiv2_001952 Cc1cc(C)n2nc(nc2n1)C(=O)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I17 compound treatment 0.199 -0.0125 -0.38 0.188 0.00287 0.17 -0.1537 -0.3679 1984381 ChemDiv2_001953 O=c1[nH]c2ccccc2c(N3CCOCC3)c1N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I18 compound treatment 0.237 0.0255 0.79 0.217 0.0319 1.84 1.8571 0.9278 1984382 ChemDiv2_001954 CCOc1cccc(=O)c2c(C)n(CC(=O)c3ccccc3)c(C)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I19 compound treatment 0.132 -0.0795 -2.44 0.129 -0.0561 -3.24 -4.0205 -0.9903 1984383 ChemDiv2_001955 Oc1ccccc1CNc2ccccc2Br 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I20 compound treatment 0.173 -0.0385 -1.18 0.166 -0.0191 -1.1 -1.6177 -0.9994 1984384 ChemDiv2_001956 O=C(Nc1nsc(n1)c2ccccc2)c3ccc4ncsc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I21 compound treatment 0.211 -4.69E-4 -0.01 0.18 -0.00513 -0.3 -0.2195 -0.7407 1984385 ChemDiv2_001957 CC(C)(C)C(=O)N1CCn2c1nc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I22 compound treatment 0.2 -0.0115 -0.35 0.191 0.00587 0.34 -0.0095 -0.0193 1336280 ChemDiv2_001958 C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I23 mock treatment 0.215 0.00353 0.11 0.182 -0.00313 -0.18 -0.0508 -0.2413 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 I24 mock treatment 0.214 0.00253 0.08 0.178 -0.00713 -0.41 -0.236 -0.5634 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J01 compound treatment 0.205 -0.00647 -0.2 0.19 0.00487 0.28 0.0584 0.1695 1872139 ChemDiv2_001959 CC(C)c1cc(=O)c2c(C)nc(nc2[nH]1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J02 compound treatment 0.205 -0.00647 -0.2 0.189 0.00387 0.22 0.0176 0.0587 1984386 ChemDiv2_001960 CN(CCc1ccccn1)Cc2ccncc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J03 compound treatment 0.193 -0.0185 -0.57 0.189 0.00387 0.22 -0.2434 -0.3986 1984387 ChemDiv2_001961 CC(CN(C)Cc1ccccc1)OC(=O)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J04 compound treatment 0.19 -0.0215 -0.66 0.176 -0.00913 -0.53 -0.8396 -0.9938 1984388 ChemDiv2_001962 CC1(C)Oc2ccc3ccc(=O)oc3c2C(=C1Cl)/C=N/O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J05 compound treatment 0.186 -0.0255 -0.78 0.185 -1.25E-4 -0.01 -0.559 -0.7136 1984389 ChemDiv2_001963 CC(CN1CCN(Cc2ccccc2)CC1)OC(=O)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J06 compound treatment 0.201 -0.0105 -0.32 0.188 0.00287 0.17 -0.1102 -0.3043 1984390 ChemDiv2_001964 COC(=O)C1=C(C)n2nnnc2NC1c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J07 compound treatment 0.205 -0.00647 -0.2 0.184 -0.00113 -0.06 -0.1866 -0.8917 1984391 ChemDiv2_001965 CCc1nnc2Sc3nc4ccccc4nc3Nn12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J08 compound treatment 0.217 0.00553 0.17 0.206 0.0209 1.21 0.9729 0.799 1984392 ChemDiv2_001966 Oc1nc2ccccc2nc1CCC(=O)OCc3cccc(Cl)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J09 compound treatment 0.2 -0.0115 -0.35 0.191 0.00587 0.34 -0.0095 -0.0193 1984393 ChemDiv2_001967 Cc1ccc(CC2(CN3CC4CN(C2)CC3)C4O)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J10 compound treatment 0.199 -0.0125 -0.38 0.19 0.00487 0.28 -0.072 -0.1514 1984394 ChemDiv2_001968 Cc1ccccc1OC2C(N(CC3CCCO3)C2=O)c4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J11 compound treatment 0.213 0.00153 0.05 0.203 0.0179 1.03 0.7634 0.7386 1984395 ChemDiv2_001969 COc1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J12 compound treatment 0.183 -0.0285 -0.88 0.157 -0.0281 -1.62 -1.7678 -0.9579 1984396 ChemDiv2_001970 Cc1cc(C)c2cc3N(CC(O)CO)CCc3cc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J13 compound treatment 0.193 -0.0185 -0.57 0.177 -0.00813 -0.47 -0.7335 -0.9955 1984397 ChemDiv2_001971 Cn1cnc2nc(SCC(=O)O)nc(N)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J14 compound treatment 0.2 -0.0115 -0.35 0.187 0.00187 0.11 -0.1728 -0.4684 1984398 ChemDiv2_001972 COC(=O)c1ccc(Nc2nc(=O)c3cccnc3s2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J15 compound treatment 0.193 -0.0185 -0.57 0.179 -0.00613 -0.35 -0.6518 -0.974 1984399 ChemDiv2_001973 CN(C)S(=O)(=O)n1nc(C)nc1c2ccccc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J16 compound treatment 0.208 -0.00347 -0.11 0.189 0.00387 0.22 0.0828 0.3341 1984400 ChemDiv2_001974 Clc1ccc(cc1)S(=O)(=O)/N=C\2/C=C(Sc3nc[nH]n3)C(=O)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J17 compound treatment 0.202 -0.00947 -0.29 0.18 -0.00513 -0.3 -0.4152 -1.0 1984401 ChemDiv2_001975 CCOc1ccc(Nc2nc(CC(=O)OC)cc(=O)[nH]2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J18 compound treatment 0.193 -0.0185 -0.57 0.179 -0.00613 -0.35 -0.6518 -0.974 1024984 ChemDiv2_001976 COc1cc2cccc(OC)c(=O)c2c(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J19 compound treatment 0.208 -0.00347 -0.11 0.184 -0.00113 -0.06 -0.1214 -0.9717 1984402 ChemDiv2_001977 CC(=O)n1nc(nc1NCc2ccco2)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J20 compound treatment 0.217 0.00553 0.17 0.187 0.00187 0.11 0.1969 0.9762 1945041 ChemDiv2_001978 CC(NC(=O)CSc1nnc(c2ccco2)n1c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J21 compound treatment 0.197 -0.0145 -0.44 0.193 0.00787 0.45 0.007 0.011 1984403 ChemDiv2_001979 COc1cc(N2CCCC2)c(OC)cc1CO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J22 compound treatment 0.194 -0.0175 -0.54 0.181 -0.00413 -0.24 -0.5484 -0.9331 1260752 ChemDiv2_001980 COc1ccc(cc1OC)C(=O)NCc2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J23 mock treatment 0.197 -0.0145 -0.44 0.175 -0.0101 -0.58 -0.7282 -0.9909 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 J24 mock treatment 0.209 -0.00247 -0.08 0.186 8.75E-4 0.05 -0.018 -0.1968 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K01 compound treatment 0.219 0.00753 0.23 0.208 0.0229 1.32 1.098 0.8186 1146389 ChemDiv2_001981 O=C(NCc1ccncc1)c2cccc(COc3ccc4CCCc4c3)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K02 compound treatment 0.212 5.31E-4 0.02 0.188 0.00287 0.17 0.129 0.7729 1984404 ChemDiv2_001982 CCOc1ccccc1CNC(C)(C)CO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K03 compound treatment 0.193 -0.0185 -0.57 0.186 8.75E-4 0.05 -0.3659 -0.6417 1514497 ChemDiv2_001983 CC1CCN(CC1)C(=O)c2ccc(COc3ccccc3Cl)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K04 compound treatment 0.203 -0.00847 -0.26 0.206 0.0209 1.21 0.6684 0.5419 1984405 ChemDiv2_001984 CCOC(=O)COc1ccc(cc1)S(=O)(=O)NCc2ccncc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K05 compound treatment 0.199 -0.0125 -0.38 0.186 8.75E-4 0.05 -0.2354 -0.6087 1984406 ChemDiv2_001985 Oc1ncnc2n(c3ccccc3)c(=S)sc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K06 compound treatment 0.207 -0.00447 -0.14 0.188 0.00287 0.17 0.0202 0.0939 1984407 ChemDiv2_001986 CC(=O)Nc1ccccc1c2nc3ccccc3nc2OCC(=O)c4ccc(Cl)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K07 compound treatment 0.196 -0.0155 -0.48 0.189 0.00387 0.22 -0.1781 -0.3388 1984408 ChemDiv2_001987 COc1ccc(cc1)c2cc3[nH]c(Cc4ccccc4)cc(=O)n3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K08 compound treatment 0.22 0.00853 0.26 0.21 0.0249 1.44 1.2015 0.8226 1984409 ChemDiv2_001988 OC(=O)COc1cccc(c1)c2nc3ccccc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K09 compound treatment 0.201 -0.0105 -0.32 0.187 0.00187 0.11 -0.1511 -0.4448 1984410 ChemDiv2_001989 CCC(=O)Nc1nonc1c2nc3ccccc3n2CCC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K10 compound treatment 0.192 -0.0195 -0.6 0.196 0.0109 0.63 0.0208 0.0239 1224519 ChemDiv2_001990 CCOC(=O)N1CCC(CC1)NC(=O)CNC(=O)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K11 compound treatment 0.195 -0.0165 -0.51 0.192 0.00687 0.4 -0.0774 -0.1202 1984411 ChemDiv2_001991 NCc1ccsc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K12 compound treatment 0.199 -0.0125 -0.38 0.182 -0.00313 -0.18 -0.3988 -0.9409 1984412 ChemDiv2_001992 CC(C(CC(=O)O)C(=O)NC1CCCCC1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K13 compound treatment 0.192 -0.0195 -0.6 0.183 -0.00213 -0.12 -0.5102 -0.8347 1984413 ChemDiv2_001993 COc1cc(cc(OC)c1OC)C(=O)N(Cc2ccco2)c3ccc(O)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K14 compound treatment 0.201 -0.0105 -0.32 0.192 0.00687 0.4 0.0531 0.1039 1548674 ChemDiv2_001994 COC(=O)c1cc(CN2CCOCC2)ccc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K15 compound treatment 0.197 -0.0145 -0.44 0.186 8.75E-4 0.05 -0.2789 -0.6228 1234356 ChemDiv2_001995 CCC(Oc1ccccc1)C(=O)NCc2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K16 compound treatment 0.202 -0.00947 -0.29 0.184 -0.00113 -0.06 -0.2519 -0.8441 1984414 ChemDiv2_001996 Cc1ccc(cc1)S(=O)(=O)N2CCCOC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K17 compound treatment 0.194 -0.0175 -0.54 0.181 -0.00413 -0.24 -0.5484 -0.9331 1984415 ChemDiv2_001997 Cc1ccc(cc1)n2c(=O)oc3ccc(Cl)cc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K18 compound treatment 0.205 -0.00647 -0.2 0.187 0.00187 0.11 -0.0641 -0.283 1195345 ChemDiv2_001998 OCCCc1nc2ccccc2n1Cc3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K19 compound treatment 0.149 -0.0625 -1.92 0.145 -0.0401 -2.32 -2.9973 -0.9957 1984416 ChemDiv2_001999 Cc1ccc(NCc2ccccc2O)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K20 compound treatment 0.203 -0.00847 -0.26 0.19 0.00487 0.28 0.0149 0.0389 1984417 ChemDiv2_002000 Cc1ccc(cc1)C(CCNC(=O)c2cccs2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K21 compound treatment 0.2 -0.0115 -0.35 0.178 -0.00713 -0.41 -0.5404 -0.9971 1081879 ChemDiv2_002001 CCOC(=O)Cn1c(=O)n(CC(=O)OCC)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K22 compound treatment 0.199 -0.0125 -0.38 0.182 -0.00313 -0.18 -0.3988 -0.9409 1984418 ChemDiv2_002002 COc1cc2CCN3CC(CC(C)C)/C(=N/O)/CC3c2cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K23 mock treatment 0.206 -0.00547 -0.17 0.177 -0.00813 -0.47 -0.4508 -0.9042 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 K24 mock treatment 0.205 -0.00647 -0.2 0.187 0.00187 0.11 -0.0641 -0.283 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L01 compound treatment 0.208 -0.00347 -0.11 0.201 0.0159 0.92 0.5729 0.6207 1239694 ChemDiv2_002003 OC1CC2CCC(C1)N2CCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L02 compound treatment 0.196 -0.0155 -0.48 0.189 0.00387 0.22 -0.1781 -0.3388 1984419 ChemDiv2_002004 Cc1ccc(cc1)S(=O)(=O)CC2CSc3nc4ccccc4n23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L03 compound treatment 0.204 -0.00747 -0.23 0.203 0.0179 1.03 0.5676 0.5367 1984420 ChemDiv2_002005 O=C(OCCN1CCCCC1)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L04 compound treatment 0.182 -0.0295 -0.91 0.184 -0.00113 -0.06 -0.6868 -0.7559 1984421 ChemDiv2_002006 O=C(C1CCCCC1)c2c[nH]c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L05 compound treatment 0.195 -0.0165 -0.51 0.188 0.00287 0.17 -0.2407 -0.4516 1984422 ChemDiv2_002007 OCCC1(CCOC1=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L06 compound treatment 0.199 -0.0125 -0.38 0.191 0.00587 0.34 -0.0312 -0.0609 1984423 ChemDiv2_002008 Cc1csc(n1)N2CCc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L07 compound treatment 0.208 -0.00347 -0.11 0.18 -0.00513 -0.3 -0.2848 -0.905 1984424 ChemDiv2_002009 CCCc1nnc2Sc3nc4ccccc4nc3Nn12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L08 compound treatment 0.203 -0.00847 -0.26 0.189 0.00387 0.22 -0.0259 -0.0754 1984425 ChemDiv2_002010 COc1cc(C)c(cc1C)S(=O)(=O)N2CCN=C2c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L09 compound treatment 0.206 -0.00547 -0.17 0.19 0.00487 0.28 0.0802 0.2445 1984426 ChemDiv2_002011 NC(=O)Cn1cnc(c1)c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L10 compound treatment 0.202 -0.00947 -0.29 0.191 0.00587 0.34 0.034 0.0761 1984427 ChemDiv2_002012 Clc1ccc(OC2C(N(CC3CCCO3)C2=O)c4ccc5OCOc5c4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L11 compound treatment 0.191 -0.0205 -0.63 0.193 0.00787 0.45 -0.1235 -0.159 1984428 ChemDiv2_002013 CN1CCN(CCCOc2ccc(Br)cc2C)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L12 compound treatment 0.183 -0.0285 -0.88 0.187 0.00187 0.11 -0.5425 -0.615 1984429 ChemDiv2_002014 OC(=O)c1cccc(Nc2nc(cs2)c3cccs3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L13 compound treatment 0.201 -0.0105 -0.32 0.185 -1.25E-4 -0.01 -0.2328 -0.7228 1984430 ChemDiv2_002015 COc1ccc(OCC(Cn2cnc3ccccc23)OC(=O)C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L14 compound treatment 0.198 -0.0135 -0.41 0.186 8.75E-4 0.05 -0.2572 -0.6163 1984431 ChemDiv2_002016 O=c1nc(NCc2ccco2)sc3ncccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L15 compound treatment 0.201 -0.0105 -0.32 0.188 0.00287 0.17 -0.1102 -0.3043 1984432 ChemDiv2_002017 CC(C)C(=O)Nc1nsc(n1)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L16 compound treatment 0.209 -0.00247 -0.08 0.18 -0.00513 -0.3 -0.263 -0.8606 1984433 ChemDiv2_002018 OC(=O)c1ccc(cc1)S(=O)(=O)Nc2ccc3oc(=O)sc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L17 compound treatment 0.208 -0.00347 -0.11 0.185 -1.25E-4 -0.01 -0.0805 -0.7532 1984434 ChemDiv2_002019 Fc1ccc(Nc2nc(CSc3nnnn3c4ccccc4)cc(=O)[nH]2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L18 compound treatment 0.2 -0.0115 -0.35 0.191 0.00587 0.34 -0.0095 -0.0193 1984435 ChemDiv2_002020 Cc1ccccc1Nc2cc3ccccc3c(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L19 compound treatment 0.178 -0.0335 -1.03 0.162 -0.0231 -1.34 -1.6723 -0.9917 1984436 ChemDiv2_002021 O=S(=O)(Nc1ccc2n3CCN(Cc4ccccc4)Cc3nc2c1)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L20 compound treatment 0.199 -0.0125 -0.38 0.181 -0.00413 -0.24 -0.4396 -0.9738 1361865 ChemDiv2_002022 Fc1ccc(C(=O)NCC2CCCO2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L21 compound treatment 0.217 0.00553 0.17 0.191 0.00587 0.34 0.3602 0.949 1984437 ChemDiv2_002023 OCc1ccc(o1)c2cccc(c2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L22 compound treatment 0.206 -0.00547 -0.17 0.194 0.00887 0.51 0.2435 0.4514 1928704 ChemDiv2_002024 Fc1ccc(OCCNC(=O)c2ccccc2c3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L23 mock treatment 0.204 -0.00747 -0.23 0.183 -0.00213 -0.12 -0.2492 -0.9569 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 L24 mock treatment 0.214 0.00253 0.08 0.186 8.75E-4 0.05 0.0908 0.9781 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M01 compound treatment 0.223 0.0115 0.35 0.204 0.0189 1.09 1.0217 0.8912 1255844 ChemDiv2_002025 Cc1cc(C)cc(OCc2ccc(o2)C(=O)NC3CCOC3=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M02 compound treatment 0.213 0.00153 0.05 0.191 0.00587 0.34 0.2732 0.7976 1984438 ChemDiv2_002026 CC(C)(C)NC(=O)COc1ccc(CNc2nc[nH]n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M03 compound treatment 0.19 -0.0215 -0.66 0.184 -0.00113 -0.06 -0.5128 -0.773 1984439 ChemDiv2_002027 CCOc1ccc(OCc2ccc(o2)C(=O)OCc3ccccn3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M04 compound treatment 0.199 -0.0125 -0.38 0.185 -1.25E-4 -0.01 -0.2763 -0.7203 1984440 ChemDiv2_002028 CN1CCN(CC1)c2nc(ncc2F)N3CCN(CC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M05 compound treatment 0.204 -0.00747 -0.23 0.185 -1.25E-4 -0.01 -0.1675 -0.729 1022873 ChemDiv2_002029 Nc1ccc(CC(C(=O)O)c2ccccc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M06 compound treatment 0.206 -0.00547 -0.17 0.192 0.00687 0.4 0.1619 0.3753 1984441 ChemDiv2_002030 Cc1nc2ccccc2nc1OCc3ccc(Br)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M07 compound treatment 0.202 -0.00947 -0.29 0.19 0.00487 0.28 -0.0068 -0.0168 1984442 ChemDiv2_002031 OC(=O)[C@H]1CCCC[C@H]1C(=O)NCCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M08 compound treatment 0.217 0.00553 0.17 0.212 0.0269 1.55 1.2179 0.7799 1984443 ChemDiv2_002032 Fc1ccc(cc1)c2cc(nc3ncnn23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M09 compound treatment 0.198 -0.0135 -0.41 0.188 0.00287 0.17 -0.1755 -0.3932 1984444 ChemDiv2_002033 CN(C)CC(CN(C)C)OC(=O)c1cc2cc(C)ccc2o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M10 compound treatment 0.195 -0.0165 -0.51 0.178 -0.00713 -0.41 -0.6491 -0.9947 1984445 ChemDiv2_002034 CN(C)C(=O)Oc1ccc(cc1)c2nnco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M11 compound treatment 0.103 -0.108 -3.34 0.119 -0.0661 -3.82 -5.0595 -0.9977 1984446 ChemDiv2_002035 OC(CSCC(=O)Nc1ccccc1)Cn2c3ccccc3c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M12 compound treatment 0.181 -0.0305 -0.94 0.18 -0.00513 -0.3 -0.8719 -0.8873 1984447 ChemDiv2_002036 COc1ccc2oc(C)c(C(=O)Cn3ccnc3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M13 compound treatment 0.191 -0.0205 -0.63 0.18 -0.00513 -0.3 -0.6544 -0.9408 1984448 ChemDiv2_002037 OC(=O)CCc1nn2c3ccccc3nc2n(CCN4CCCCC4)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M14 compound treatment 0.246 0.0345 1.06 0.241 0.0559 3.23 3.033 0.8927 1521505 ChemDiv2_002038 Cc1ccc(NCc2c(C#N)c3ccccc3n2C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M15 compound treatment 0.192 -0.0195 -0.6 0.181 -0.00413 -0.24 -0.5919 -0.9184 1984449 ChemDiv2_002039 CC(O)CNCc1sccc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M16 compound treatment 0.206 -0.00547 -0.17 0.177 -0.00813 -0.47 -0.4508 -0.9042 1984450 ChemDiv2_002040 CC1(C2c3cc(Br)ccc3OC(=O)C21C(=O)c4ccco4)C(=O)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M17 compound treatment 0.179 -0.0325 -1.0 0.175 -0.0101 -0.58 -1.1196 -0.9675 1984451 ChemDiv2_002041 COc1ccc(CCNc2cc(=O)oc3ccccc23)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M18 compound treatment 0.205 -0.00647 -0.2 0.186 8.75E-4 0.05 -0.1049 -0.5112 1943397 ChemDiv2_002042 OCCCc1nc2ccccc2n1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M19 compound treatment 0.199 -0.0125 -0.38 0.181 -0.00413 -0.24 -0.4396 -0.9738 1984452 ChemDiv2_002043 Cn1nnn(c2ccccc2)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M20 compound treatment 0.185 -0.0265 -0.81 0.177 -0.00813 -0.47 -0.9075 -0.9658 1984453 ChemDiv2_002044 COc1ccccc1C(CCNCc2cccs2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M21 compound treatment 0.198 -0.0135 -0.41 0.181 -0.00413 -0.24 -0.4614 -0.9655 1125962 ChemDiv2_002045 O=C(Cn1n(CC(=O)N2CCCCC2)c(=O)n(c3ccccc3)c1=O)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M22 compound treatment 0.198 -0.0135 -0.41 0.186 8.75E-4 0.05 -0.2572 -0.6163 1352240 ChemDiv2_002046 CCOC(=O)C1CCCN(CCCc2ccccc2)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M23 mock treatment 0.2 -0.0115 -0.35 0.184 -0.00113 -0.06 -0.2954 -0.8235 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 M24 mock treatment 0.216 0.00453 0.14 0.182 -0.00313 -0.18 -0.0291 -0.1276 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N01 compound treatment 0.212 5.31E-4 0.02 0.194 0.00887 0.51 0.374 0.7293 1427661 ChemDiv2_002047 CN1C2CCC1CC(C2)N(CCc3ccccc3)C(=O)c4cc(C)cc(C)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N02 compound treatment 0.199 -0.0125 -0.38 0.181 -0.00413 -0.24 -0.4396 -0.9738 1984454 ChemDiv2_002048 CC(C)c1nc2sc3c4ncnn4cnc3c2c5CCCCc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N03 compound treatment 0.202 -0.00947 -0.29 0.187 0.00187 0.11 -0.1293 -0.4163 1573913 ChemDiv2_002049 O=C(OCCN1CCCCC1)c2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N04 compound treatment 0.191 -0.0205 -0.63 0.185 -1.25E-4 -0.01 -0.4502 -0.7152 1275946 ChemDiv2_002050 OC(C(=O)c1cccs1)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N05 compound treatment 0.198 -0.0135 -0.41 0.186 8.75E-4 0.05 -0.2572 -0.6163 1984455 ChemDiv2_002051 Cn1nnnc1SCC(=O)NC(C(=O)O)(c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N06 compound treatment 0.199 -0.0125 -0.38 0.212 0.0269 1.55 0.8265 0.5169 1655781 ChemDiv2_002052 O=c1cc(Nc2ccccc2)c3ccccc3o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N07 compound treatment 0.172 -0.0395 -1.21 0.172 -0.0131 -0.76 -1.3944 -0.9743 1984456 ChemDiv2_002053 CN(Cc1ccccc1)C2CCN(Cc3cc(Br)ccc3O)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N08 compound treatment 0.194 -0.0175 -0.54 0.185 -1.25E-4 -0.01 -0.385 -0.7165 1984457 ChemDiv2_002054 CCOc1ccc(cc1)S(=O)(=O)N2CCN=C2c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N09 compound treatment 0.194 -0.0175 -0.54 0.178 -0.00713 -0.41 -0.6709 -0.9913 1445699 ChemDiv2_002055 OC(=O)Cn1cnc(c1)c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N10 compound treatment 0.201 -0.0105 -0.32 0.191 0.00587 0.34 0.0123 0.0263 1984458 ChemDiv2_002056 CSc1n[nH]c(NCc2cccs2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N11 compound treatment 0.185 -0.0265 -0.81 0.179 -0.00613 -0.35 -0.8258 -0.9304 1984459 ChemDiv2_002057 O=c1n(CCOc2ccccc2)ncc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N12 compound treatment 0.2 -0.0115 -0.35 0.187 0.00187 0.11 -0.1728 -0.4684 1984460 ChemDiv2_002058 Cc1cc2nc(cc(N)n2n1)C(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N13 compound treatment 0.205 -0.00647 -0.2 0.186 8.75E-4 0.05 -0.1049 -0.5112 1984461 ChemDiv2_002059 CC(C)(O)C#Cc1ccc(cc1)C2NCCS2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N14 compound treatment 0.193 -0.0185 -0.57 0.19 0.00487 0.28 -0.2025 -0.3195 1984462 ChemDiv2_002060 O/N=C/C(=O)NCC1CCNCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N15 compound treatment 0.223 0.0115 0.35 0.205 0.0199 1.15 1.0625 0.8843 1984463 ChemDiv2_002061 CCCC1CC(C)(OC1=O)c2csc(Cc3ccc(OCC)cc3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N16 compound treatment 0.177 -0.0345 -1.06 0.178 -0.00713 -0.41 -1.0406 -0.9151 1984464 ChemDiv2_002062 CN(CCCc1nc2ccccc2[nH]1)S(=O)(=O)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N17 compound treatment 0.195 -0.0165 -0.51 0.178 -0.00713 -0.41 -0.6491 -0.9947 1984465 ChemDiv2_002063 CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N18 compound treatment 0.194 -0.0175 -0.54 0.188 0.00287 0.17 -0.2625 -0.4668 1984466 ChemDiv2_002064 CCc1cc(C(N2CCN(CCO)CC2)c3cccc(OC)c3)c(NC(=O)c4ccccc4)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N19 compound treatment 0.194 -0.0175 -0.54 0.183 -0.00213 -0.12 -0.4667 -0.8468 1984467 ChemDiv2_002065 Cc1nn(C)c(C)c1NS(=O)(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N20 compound treatment 0.2 -0.0115 -0.35 0.186 8.75E-4 0.05 -0.2137 -0.5997 1235308 ChemDiv2_002066 CC(=C1C2CC2C3C(C31)C(=O)O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N21 compound treatment 0.209 -0.00247 -0.08 0.182 -0.00313 -0.18 -0.1813 -0.926 1984468 ChemDiv2_002067 COC(=O)C1=NOC2C1C(=O)N(C2=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N22 compound treatment 0.201 -0.0105 -0.32 0.185 -1.25E-4 -0.01 -0.2328 -0.7228 1038516 ChemDiv2_002068 Clc1ccc(cc1)C(=O)CC2SC(=N)NC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N23 mock treatment 0.197 -0.0145 -0.44 0.18 -0.00513 -0.3 -0.524 -0.9804 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 N24 mock treatment 0.218 0.00653 0.2 0.183 -0.00213 -0.12 0.0552 0.2347 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O01 compound treatment 0.213 0.00153 0.05 0.281 0.0959 5.54 3.949 0.7131 1984469 ChemDiv2_002069 Cn1ncc(Br)c1C(=O)Oc2ccccc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O02 compound treatment 0.207 -0.00447 -0.14 0.191 0.00587 0.34 0.1428 0.39 1984470 ChemDiv2_002070 COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OCC(=O)NC(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O03 compound treatment 0.206 -0.00547 -0.17 0.192 0.00687 0.4 0.1619 0.3753 1434511 ChemDiv2_002071 COc1ccccc1OCc2ccc(o2)C(=O)NC(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O04 compound treatment 0.226 0.0145 0.45 0.227 0.0419 2.42 2.0263 0.8238 1984471 ChemDiv2_002072 C1C=CC2C1C(Nc3ccc(cc23)c4ccccc4)c5ccncc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O05 compound treatment 0.204 -0.00747 -0.23 0.194 0.00887 0.51 0.2001 0.3561 1334868 ChemDiv2_002073 COc1ccc(cc1OC)C(CC(=O)O)c2ccc(OC)c(OC)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O06 compound treatment 0.207 -0.00447 -0.14 0.185 -1.25E-4 -0.01 -0.1023 -0.7432 1984472 ChemDiv2_002074 CCOC(=O)c1ccc(COc2nc3ccccc3nc2c4ccccc4NC(=O)C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O07 compound treatment 0.207 -0.00447 -0.14 0.185 -1.25E-4 -0.01 -0.1023 -0.7432 1984473 ChemDiv2_002075 OC(=O)c1ccc(NC(=O)C2CC(=O)OC2c3ccccc3)cc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O08 compound treatment 0.204 -0.00747 -0.23 0.189 0.00387 0.22 -0.0042 -0.013 1874564 ChemDiv2_002076 NC(=O)COc1ccc(=O)n(n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O09 compound treatment 0.201 -0.0105 -0.32 0.186 8.75E-4 0.05 -0.1919 -0.5889 1984474 ChemDiv2_002077 CCOC(=O)C1=C(NC(=O)CSc2nnnn2c3ccccc3)SC4CN(C)CCC41 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O10 compound treatment 0.207 -0.00447 -0.14 0.185 -1.25E-4 -0.01 -0.1023 -0.7432 1984475 ChemDiv2_002078 Cc1ccc(NC(C(=O)N)c2c(C)[nH]c(=O)[nH]c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O11 compound treatment 0.198 -0.0135 -0.41 0.185 -1.25E-4 -0.01 -0.298 -0.7193 1984476 ChemDiv2_002079 Clc1ccccc1C(=O)NS(=O)(=O)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O12 compound treatment 0.184 -0.0275 -0.84 0.169 -0.0161 -0.93 -1.2559 -0.9988 1984477 ChemDiv2_002080 Oc1ccc(Cl)cc1C(CC(=O)NCCCN2CCOCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O13 compound treatment 0.192 -0.0195 -0.6 0.186 8.75E-4 0.05 -0.3876 -0.6451 1984478 ChemDiv2_002081 OC(=O)CCc1nn2c3ccccc3nc2n(c4ccccc4)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O14 compound treatment 0.201 -0.0105 -0.32 0.181 -0.00413 -0.24 -0.3961 -0.989 1984479 ChemDiv2_002082 CN(C)CCOC(=O)c1c(C)oc2cc3c(C(=O)OCCN(C)C)c(C)oc3cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O15 compound treatment 0.217 0.00553 0.17 0.198 0.0129 0.74 0.6461 0.847 1984480 ChemDiv2_002083 CC1CCCN(C1)C(=O)c2ccc(NC(=O)C(O)(c3ccccc3)c4ccccc4)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O16 compound treatment 0.157 -0.0545 -1.68 0.14 -0.0451 -2.61 -3.0275 -0.9772 1984481 ChemDiv2_002084 COC(=O)C(C)(C)C1C(C(=O)c2ccco2)C(=O)Oc3ccc(Br)cc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O17 compound treatment 0.194 -0.0175 -0.54 0.19 0.00487 0.28 -0.1808 -0.298 1984482 ChemDiv2_002085 COc1ccc(CCNC2=CC(=O)CC(C)(C)C2)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O18 compound treatment 0.187 -0.0245 -0.75 0.18 -0.00513 -0.3 -0.7414 -0.9169 1984483 ChemDiv2_002086 NC(=O)c1cccc2c(=O)oc3ccccc3c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O19 compound treatment 0.205 -0.00647 -0.2 0.19 0.00487 0.28 0.0584 0.1695 1984484 ChemDiv2_002087 O=S(=O)(Cc1ccccc1)c2nnnn2c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O20 compound treatment 0.2 -0.0115 -0.35 0.192 0.00687 0.4 0.0314 0.0591 1984485 ChemDiv2_002088 CCCN(CCC)C(=O)CC(C1CCOC(C)(C)C1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O21 compound treatment 0.199 -0.0125 -0.38 0.178 -0.00713 -0.41 -0.5622 -0.9994 1180549 ChemDiv2_002089 CN(C)S(=O)(=O)N(Cc1ccc(cc1)C(C)(C)C)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O22 compound treatment 0.21 -0.00147 -0.05 0.18 -0.00513 -0.3 -0.2413 -0.8057 1919624 ChemDiv2_002090 CCc1c(C)nn2c1n3nc(C)c(CC)c3n4nc(C)c(CC)c24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O23 mock treatment 0.207 -0.00447 -0.14 0.17 -0.0151 -0.87 -0.7149 -0.8084 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 O24 mock treatment 0.222 0.0105 0.32 0.195 0.00987 0.57 0.6323 0.964 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P01 compound treatment 0.26 0.0485 1.49 0.211 0.0259 1.49 2.1122 1.0 1699911 ChemDiv2_002091 O=c1cc[nH]c2c3nonc3nc(c4ccccc4)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P02 compound treatment 0.238 0.0265 0.82 0.204 0.0189 1.09 1.3479 0.9898 1984486 ChemDiv2_002092 COc1cc2CCN(C)C3CC4(C=CC(=O)C=C4)c(c32)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P03 compound treatment 0.229 0.0175 0.54 0.203 0.0179 1.03 1.1113 0.9541 1984487 ChemDiv2_002093 O=C(OCCN1CCCCC1)C2COc3ccccc3O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P04 compound treatment 0.213 0.00153 0.05 0.193 0.00787 0.45 0.3549 0.7762 1984488 ChemDiv2_002094 CN(CCc1ccccn1)Cc2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P05 compound treatment 0.222 0.0105 0.32 0.199 0.0139 0.8 0.7957 0.9205 1984489 ChemDiv2_002095 NC(=O)CSc1nnnn1CC(CC(=O)O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P06 compound treatment 0.216 0.00453 0.14 0.191 0.00587 0.34 0.3385 0.9227 1571315 ChemDiv2_002096 CC1C(=O)CCC1(C(=O)O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P07 compound treatment 0.207 -0.00447 -0.14 0.195 0.00987 0.57 0.3061 0.5218 1984490 ChemDiv2_002097 Fc1ccc(CN2CCC(CC2)N3CCc4ccccc4C3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P08 compound treatment 0.214 0.00253 0.08 0.202 0.0169 0.97 0.7443 0.7612 1984491 ChemDiv2_002098 Cc1cc(ccc1F)S(=O)(=O)N2CCN=C2c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P09 compound treatment 0.217 0.00553 0.17 0.189 0.00387 0.22 0.2786 0.9908 1984492 ChemDiv2_002099 CC(=O)Nc1ccc(cc1)c2cn(CC(=O)N)cn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P10 compound treatment 0.216 0.00453 0.14 0.195 0.00987 0.57 0.5019 0.8547 1984493 ChemDiv2_002100 CC(C)(CO)NC(=O)C1CCCNC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P11 compound treatment 0.207 -0.00447 -0.14 0.203 0.0179 1.03 0.6329 0.6076 1984494 ChemDiv2_002101 CC(C)c1ccc(OCCN2CCOCC2)cc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P12 compound treatment 0.203 -0.00847 -0.26 0.192 0.00687 0.4 0.0966 0.2035 1984495 ChemDiv2_002102 CC(C)(C)c1cc(N)n(n1)c2ccc(cc2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P13 compound treatment 0.212 5.31E-4 0.02 0.194 0.00887 0.51 0.374 0.7293 1984496 ChemDiv2_002103 OC(=O)CCCN1Cc2ccccc2C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P14 compound treatment 0.206 -0.00547 -0.17 0.189 0.00387 0.22 0.0393 0.1405 1984497 ChemDiv2_002104 O/N=C/c1ccc(cn1)C(=O)NCC2CCNCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P15 compound treatment 0.209 -0.00247 -0.08 0.193 0.00787 0.45 0.2679 0.581 1031623 ChemDiv2_002105 Cc1csc(=S)n1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P16 compound treatment 0.201 -0.0105 -0.32 0.193 0.00787 0.45 0.094 0.1686 1984498 ChemDiv2_002106 CCc1c(C)nn2cnnc2c1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P17 compound treatment 0.211 -4.69E-4 -0.01 0.2 0.0149 0.86 0.5973 0.6951 1984499 ChemDiv2_002107 COC(=O)C1(C)Cc2ccccc2C(=O)O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P18 compound treatment 0.202 -0.00947 -0.29 0.195 0.00987 0.57 0.1974 0.3082 1984500 ChemDiv2_002108 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P19 compound treatment 0.201 -0.0105 -0.32 0.188 0.00287 0.17 -0.1102 -0.3043 1984501 ChemDiv2_002109 OCc1cn(Cc2ccccc2Cl)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P20 compound treatment 0.238 0.0265 0.82 0.214 0.0289 1.67 1.7563 0.9459 1373828 ChemDiv2_002110 CC(C)Oc1ccccc1NC(=O)c2cccc(c2)C(=O)Nc3ccccc3OC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P21 compound treatment 0.211 -4.69E-4 -0.01 0.181 -0.00413 -0.24 -0.1787 -0.7485 1984502 ChemDiv2_002111 Clc1ccc(NC(=O)c2ccsn2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P22 compound treatment 0.222 0.0105 0.32 0.191 0.00587 0.34 0.469 0.9997 1984503 ChemDiv2_002112 CCOC(=O)Nc1ccc(Br)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P23 mock treatment 0.219 0.00753 0.23 0.2 0.0149 0.86 0.7713 0.8668 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1374 P24 mock treatment 0.248 0.0365 1.12 0.198 0.0129 0.74 1.3203 0.9799 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A01 compound treatment 0.206 0.0233 0.72 0.223 0.0372 2.15 2.0244 0.8943 1914890 ChemDiv2_002113 CC(NC(=O)C1CC1(C)C)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A02 compound treatment 0.204 0.0213 0.65 0.199 0.0132 0.76 1.0007 0.9971 1267317 ChemDiv2_002114 Oc1ccc2occ(C(=O)c3cccs3)c2c1CN4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A03 compound treatment 0.189 0.00625 0.19 0.189 0.00319 0.18 0.2661 0.9998 1029434 ChemDiv2_002115 CC(=O)Oc1ccc(OCc2ccccc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A04 compound treatment 0.202 0.0193 0.59 0.197 0.0112 0.65 0.8755 0.999 1713707 ChemDiv2_002116 O=c1ccn(Cc2ccccc2)c(=O)n1Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A05 compound treatment 0.201 0.0182 0.56 0.192 0.00619 0.36 0.6496 0.9762 1314161 ChemDiv2_002117 O=C(Nc1ccccc1)OC2CN3CCC2CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A06 compound treatment 0.204 0.0213 0.65 0.197 0.0112 0.65 0.919 1.0 1129108 ChemDiv2_002118 CC1(C)CC(CC(C)(C)N1)OC(=O)CC#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A07 compound treatment 0.196 0.0133 0.41 0.183 -0.00281 -0.16 0.1733 0.395 1055204 ChemDiv2_002119 CCOc1ccc(cc1)C(=O)Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A08 compound treatment 0.214 0.0313 0.96 0.229 0.0432 2.49 2.4435 0.914 1984504 ChemDiv2_002120 O=C1CCCC1C(C#N)(C#N)C(C#N)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A09 compound treatment 0.211 0.0283 0.87 0.199 0.0132 0.76 1.153 0.9978 1521460 ChemDiv2_002121 Cn1c2OC(=C(C#N)C(c3ccc(Cl)cc3)c2c(=O)n(C)c1=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A10 compound treatment 0.213 0.0302 0.93 0.199 0.0132 0.76 1.1964 0.9951 1945035 ChemDiv2_002122 OC(=O)C1NCCc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A11 compound treatment 0.197 0.0143 0.44 0.199 0.0132 0.76 0.8485 0.9655 1600077 ChemDiv2_002123 Cc1cccc(NC(=O)C2(CCCCC2)N3CCC3=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A12 compound treatment 0.2 0.0173 0.53 0.211 0.0252 1.45 1.4038 0.9066 1326255 ChemDiv2_002124 OCC(CO)(CO)c1ccccn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A13 compound treatment 0.188 0.00525 0.16 0.186 1.88E-4 0.01 0.1218 0.7528 1613642 ChemDiv2_002125 Nc1nonc1C(=O)OCC(=O)Nc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A14 compound treatment 0.194 0.0113 0.35 0.183 -0.00281 -0.16 0.1298 0.3395 1984505 ChemDiv2_002126 O=C(OCCCc1nc2ccccc2[nH]1)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A15 compound treatment 0.198 0.0153 0.47 0.202 0.0162 0.93 0.9928 0.9491 1231733 ChemDiv2_002127 Nc1nonc1C(=O)OCc2ccccc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A16 compound treatment 0.193 0.0103 0.32 0.202 0.0162 0.93 0.884 0.896 1984506 ChemDiv2_002128 CCNC(=O)C1OC(C(O)C1O)n2cnc3c(N)ncnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A17 compound treatment 0.193 0.0103 0.32 0.183 -0.00281 -0.16 0.108 0.3046 1938417 ChemDiv2_002129 COC(=O)CN(c1c(C)cccc1C)S(=O)(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A18 compound treatment 0.148 -0.0348 -1.07 0.145 -0.0408 -2.36 -2.4226 -0.936 1667440 ChemDiv2_002130 CCCC1C(c2ccccc2)C(C#N)(C#N)C(CC1=O)(C#N)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A19 compound treatment 0.203 0.0203 0.62 0.204 0.0182 1.05 1.1832 0.9688 1164944 ChemDiv2_002131 Nc1nnnn1CC(=O)OCC(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A20 compound treatment 0.194 0.0113 0.35 0.191 0.00519 0.3 0.4565 0.9974 1394604 ChemDiv2_002132 COc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A21 compound treatment 0.199 0.0163 0.5 0.196 0.0102 0.59 0.7695 0.9967 1384799 ChemDiv2_002133 Cc1ccc(cc1)C2N(C(=O)C(=C2S(=O)(=O)C)O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A22 compound treatment 0.196 0.0133 0.41 0.197 0.0112 0.65 0.7451 0.9753 1504088 ChemDiv2_002134 CCCC1CC2(O)CC(C#N)(C(=O)N2)C1(C#N)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A23 mock treatment 0.202 0.0193 0.59 0.193 0.00719 0.42 0.7122 0.9849 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 A24 mock treatment 0.213 0.0302 0.93 0.206 0.0202 1.17 1.4823 0.9937 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B01 compound treatment 0.205 0.0222 0.68 0.215 0.0292 1.69 1.6759 0.9211 1984507 ChemDiv2_002135 BrCc1ccc2nsnc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B02 compound treatment 0.188 0.00525 0.16 0.185 -8.12E-4 -0.05 0.081 0.4816 1984508 ChemDiv2_002136 Oc1cnc(c2ccccc2)c(n1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B03 compound treatment 0.199 0.0163 0.5 0.201 0.0152 0.88 0.9737 0.9644 1735610 ChemDiv2_002137 OC(=O)C1CCCc2c1[nH]c3ccc(Br)cc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B04 compound treatment 0.187 0.00425 0.13 0.18 -0.00581 -0.34 -0.145 -0.4024 1607014 ChemDiv2_002138 Oc1ccccc1CC2CC3CCN2CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B05 compound treatment 0.191 0.00825 0.25 0.191 0.00519 0.3 0.3913 0.9966 1305244 ChemDiv2_002139 CC(=CCCC1(C)OC(=O)NC1(C)O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B06 compound treatment 0.185 0.00225 0.07 0.188 0.00219 0.13 0.1383 0.9598 1984509 ChemDiv2_002140 CC(C)Oc1cccc(c1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B07 compound treatment 0.183 2.5E-4 0.01 0.187 0.00119 0.07 0.0539 0.7815 1137379 ChemDiv2_002141 Brc1ccc(Cn2nnc(n2)c3ccc4OCOc4c3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B08 compound treatment 0.192 0.00925 0.28 0.186 1.88E-4 0.01 0.2088 0.7335 1487224 ChemDiv2_002142 Clc1cccc(Cl)c1NC(=O)CSc2nnc3CCCCCn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B09 compound treatment 0.196 0.0133 0.41 0.192 0.00619 0.36 0.5409 0.9979 1984510 ChemDiv2_002143 Brc1cncc(c1)C(=O)NCCSc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B10 compound treatment 0.128 -0.0548 -1.68 0.13 -0.0558 -3.22 -3.4701 -0.9541 1302662 ChemDiv2_002144 Cc1cccc(C)c1NC(=O)C(N2C(CC2=O)c3ccco3)c4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B11 compound treatment 0.186 0.00325 0.1 0.198 0.0122 0.7 0.5684 0.7995 1147636 ChemDiv2_002145 Cc1cc(C)c(c(C)c1)n2nnnc2SCC(=O)NCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B12 compound treatment 0.191 0.00825 0.25 0.188 0.00219 0.13 0.2688 0.9482 1984511 ChemDiv2_002146 CCCn1cc(C(=O)O)c(C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B13 compound treatment 0.186 0.00325 0.1 0.18 -0.00581 -0.34 -0.1667 -0.4759 1539496 ChemDiv2_002147 CC(C)C(=O)Nc1ccc(Cl)cc1C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B14 compound treatment 0.188 0.00525 0.16 0.189 0.00319 0.18 0.2444 0.9979 1665172 ChemDiv2_002148 Cc1ccc(NC(=O)C2(CCCCC2)N3C(CC3=O)c4ccco4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B15 compound treatment 0.19 0.00725 0.22 0.185 -8.12E-4 -0.05 0.1245 0.5463 1563172 ChemDiv2_002149 O=C(Cc1cccs1)Nc2ccc3COC(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B16 compound treatment 0.19 0.00725 0.22 0.184 -0.00181 -0.1 0.0836 0.3395 1984512 ChemDiv2_002150 COc1ccc(cc1OC)c2csc(=Nc3ccccn3)n2CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B17 compound treatment 0.193 0.0103 0.32 0.2 0.0142 0.82 0.8024 0.9138 1562783 ChemDiv2_002151 CC(C)CN(C(=O)Cn1nnnc1N)C2(CCCCC2)C(=O)Nc3ccccc3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B18 compound treatment 0.193 0.0103 0.32 0.192 0.00619 0.36 0.4756 0.998 1984513 ChemDiv2_002152 CC1OC(NCCc2ccccc2)C(O)C(O)C1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B19 compound treatment 0.184 0.00125 0.04 0.186 1.88E-4 0.01 0.0348 0.8724 1984514 ChemDiv2_002153 Cc1cc(C)n(CCO)c(=O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B20 compound treatment 0.19 0.00725 0.22 0.19 0.00419 0.24 0.3287 0.9992 1984515 ChemDiv2_002154 O=C1CC2CS(=O)(=O)CC2N1C3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B21 compound treatment 0.198 0.0153 0.47 0.195 0.00919 0.53 0.7069 0.9981 1190525 ChemDiv2_002155 CN(C1CC(C)(C)N(C)C(C)(C)C1)C(=O)CCCN2C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B22 compound treatment 0.19 0.00725 0.22 0.19 0.00419 0.24 0.3287 0.9992 1984516 ChemDiv2_002156 NCCCn1cnc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B23 mock treatment 0.185 0.00225 0.07 0.184 -0.00181 -0.1 -0.0251 -0.2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 B24 mock treatment 0.189 0.00625 0.19 0.192 0.00619 0.36 0.3886 0.9577 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C01 compound treatment 0.186 0.00325 0.1 0.182 -0.00381 -0.22 -0.085 -0.3516 1206133 ChemDiv2_002157 CC(=O)N1CCC2(CC1)C3CN(CC=C3C(=C(N)C2(C#N)C#N)C#N)C(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C02 compound treatment 0.187 0.00425 0.13 0.186 1.88E-4 0.01 0.1001 0.7631 1184574 ChemDiv2_002158 CSc1nn(CCc2ccncc2)c(=S)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C03 compound treatment 0.183 2.5E-4 0.01 0.184 -0.00181 -0.1 -0.0686 -0.6534 1923963 ChemDiv2_002159 COc1cccc(OCCNC(=O)Cc2cccc3ccccc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C04 compound treatment 0.18 -0.00275 -0.08 0.177 -0.00881 -0.51 -0.4197 -0.8134 1984517 ChemDiv2_002160 CC(C)(O)C#CC(O)c1cccs1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C05 compound treatment 0.172 -0.0107 -0.33 0.184 -0.00181 -0.1 -0.3078 -0.8876 1725779 ChemDiv2_002161 COc1cccc2c(Cl)c(CC=C)c(C)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C06 compound treatment 0.188 0.00525 0.16 0.178 -0.00781 -0.45 -0.2049 -0.4275 1352571 ChemDiv2_002162 Nc1cnn(c2ccccc2)c(=O)c1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C07 compound treatment 0.177 -0.00575 -0.18 0.177 -0.00881 -0.51 -0.485 -0.9 1113154 ChemDiv2_002163 COc1ccc(cc1)C(CC(=O)O)CC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C08 compound treatment 0.173 -0.00975 -0.3 0.173 -0.0128 -0.74 -0.7353 -0.9209 1043938 ChemDiv2_002164 Oc1ccc(cc1)N2C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C09 compound treatment 0.199 0.0163 0.5 0.217 0.0312 1.8 1.6271 0.8704 1984518 ChemDiv2_002165 Nc1c(C#N)sc2snc(SCC#N)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C10 compound treatment 0.173 -0.00975 -0.3 0.174 -0.0118 -0.68 -0.6945 -0.9318 1067661 ChemDiv2_002166 OC(=O)c1ccc2CCc3cccc1c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C11 compound treatment 0.203 0.0203 0.62 0.223 0.0372 2.15 1.9592 0.876 1984519 ChemDiv2_002167 COc1ccc(cc1)C(=O)[C@@H]2[C@@H](c3cccs3)C(C#N)(C#N)[C@H]4C=Cc5ccccc5N24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C12 compound treatment 0.144 -0.0388 -1.19 0.139 -0.0468 -2.7 -2.7546 -0.9322 1945775 ChemDiv2_002168 CCSC1(SCC)N=C(N)C2(C#N)C(NC(=CC12C#N)C)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C13 compound treatment 0.172 -0.0107 -0.33 0.169 -0.0168 -0.97 -0.9204 -0.8973 1172399 ChemDiv2_002169 CC(C)(C)OC(=O)COc1ccc2oc(=O)sc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C14 compound treatment 0.179 -0.00375 -0.12 0.183 -0.00281 -0.16 -0.1964 -0.9859 1610822 ChemDiv2_002170 CC1CN(OC(O1)c2cccs2)C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C15 compound treatment 0.181 -0.00175 -0.05 0.178 -0.00781 -0.45 -0.3571 -0.7859 1125733 ChemDiv2_002171 COc1cccc(OC)c1C(=O)NCc2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C16 compound treatment 0.182 -7.5E-4 -0.02 0.18 -0.00581 -0.34 -0.2537 -0.7539 1984520 ChemDiv2_002172 Clc1ccc(C(=O)OCn2cncn2)c(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C17 compound treatment 0.18 -0.00275 -0.08 0.181 -0.00481 -0.28 -0.2564 -0.8823 1984521 ChemDiv2_002173 CC(C)CNC(=O)C(C)c1ccc(CC(C)C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C18 compound treatment 0.189 0.00625 0.19 0.188 0.00219 0.13 0.2253 0.9793 1142269 ChemDiv2_002174 CC(C)OC(=O)C1CC(C)(O)C(=O)C(C1c2ccc(cc2)N(C)C)C(=O)OC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C19 compound treatment 0.179 -0.00375 -0.12 0.18 -0.00581 -0.34 -0.3189 -0.8985 1667616 ChemDiv2_002175 CC(N1C(=O)c2ccccc2C1=O)C(=O)OCC(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C20 compound treatment 0.193 0.0103 0.32 0.202 0.0162 0.93 0.884 0.896 1984522 ChemDiv2_002176 O=C(CC(C#N)(C#N)C(C#N)C#N)C1CC2CC1C=C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C21 compound treatment 0.182 -7.5E-4 -0.02 0.179 -0.00681 -0.39 -0.2945 -0.7473 1984523 ChemDiv2_002177 CC(C)(C#N)C(C)(C)c1nnn[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C22 compound treatment 0.173 -0.00975 -0.3 0.171 -0.0148 -0.86 -0.817 -0.9012 1710308 ChemDiv2_002178 CC1(C)OC(=O)N(CCCN2CCOCC2)C1(C)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C23 mock treatment 0.171 -0.0118 -0.36 0.175 -0.0108 -0.62 -0.6971 -0.9662 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 C24 mock treatment 0.178 -0.00475 -0.15 0.181 -0.00481 -0.28 -0.2998 -0.9549 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D01 compound treatment 0.19 0.00725 0.22 0.19 0.00419 0.24 0.3287 0.9992 1367778 ChemDiv2_002179 Nc1ccc(cc1)C(=O)NCC2CCCO2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D02 compound treatment 0.185 0.00225 0.07 0.187 0.00119 0.07 0.0974 1.0 1359041 ChemDiv2_002180 CC1(NCCc2ccccc21)C3(O)CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D03 compound treatment 0.189 0.00625 0.19 0.186 1.88E-4 0.01 0.1436 0.7458 1154308 ChemDiv2_002181 COC(=O)c1ccc(NC(=O)CNc2cc(Cl)ccc2OC)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D04 compound treatment 0.195 0.0123 0.38 0.194 0.00819 0.47 0.6008 0.9937 1396760 ChemDiv2_002182 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(=O)N4CCOCC4)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D05 compound treatment 0.186 0.00325 0.1 0.181 -0.00481 -0.28 -0.1259 -0.4261 1364523 ChemDiv2_002183 O=c1[nH]cnc2n(Cc3ccccc3)nnc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D06 compound treatment 0.179 -0.00375 -0.12 0.185 -8.12E-4 -0.05 -0.1147 -0.9215 1984524 ChemDiv2_002184 CCCOc1cccc(c1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D07 compound treatment 0.175 -0.00775 -0.24 0.177 -0.00881 -0.51 -0.5285 -0.9402 1420298 ChemDiv2_002185 Cc1cc(=O)n(C)c(=O)n1CCCN2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D08 compound treatment 0.216 0.0333 1.02 0.196 0.0102 0.59 1.1392 0.9656 1536564 ChemDiv2_002186 CCOc1cccc(=O)c2c(C)n(Cc3ccccc3)c(C)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D09 compound treatment 0.19 0.00725 0.22 0.185 -8.12E-4 -0.05 0.1245 0.5463 1424315 ChemDiv2_002187 CCC1(C(c2ccc(OC)c(OC)c2)C1(C(=O)OC)C(=O)OC)C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D10 compound treatment 0.182 -7.5E-4 -0.02 0.185 -8.12E-4 -0.05 -0.0495 -0.9465 1643908 ChemDiv2_002188 O=C(c1ccccc1)c2ccc3OCC(=O)NCc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D11 compound treatment 0.185 0.00225 0.07 0.187 0.00119 0.07 0.0974 1.0 1228893 ChemDiv2_002189 Cc1cc(N2CCOCC2)c(F)cc1C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D12 compound treatment 0.184 0.00125 0.04 0.191 0.00519 0.3 0.2391 0.7913 1346867 ChemDiv2_002190 CCOC(=O)c1[nH]c(C)c(CN(C2CCCCC2)S(=O)(=O)C)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D13 compound treatment 0.173 -0.00975 -0.3 0.173 -0.0128 -0.74 -0.7353 -0.9209 1285386 ChemDiv2_002191 COc1ccc(C(=O)c2ccccc2)c(OCC(=O)NC3CC3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D14 compound treatment 0.195 0.0123 0.38 0.197 0.0112 0.65 0.7233 0.967 1390047 ChemDiv2_002192 COc1ccc(cc1OC)C2CC(=O)N2C(C(=O)Nc3c(C)cccc3C)c4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D15 compound treatment 0.183 2.5E-4 0.01 0.183 -0.00281 -0.16 -0.1094 -0.6729 1306785 ChemDiv2_002193 COC(=O)c1cccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D16 compound treatment 0.192 0.00925 0.28 0.188 0.00219 0.13 0.2905 0.9333 1984525 ChemDiv2_002194 NCc1ccccc1n2cccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D17 compound treatment 0.189 0.00625 0.19 0.188 0.00219 0.13 0.2253 0.9793 1338030 ChemDiv2_002195 CN(C1CC(C)(C)N(C)C(C)(C)C1)C(=O)c2ccc(cc2)n3cnnn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D18 compound treatment 0.224 0.0413 1.27 0.212 0.0262 1.51 1.9666 0.9962 1984526 ChemDiv2_002196 Clc1cccc(NC(=O)c2scc3OCCOc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D19 compound treatment 0.19 0.00725 0.22 0.192 0.00619 0.36 0.4104 0.9742 1252500 ChemDiv2_002197 CCC1N(CC1=O)S(=O)(=O)c2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D20 compound treatment 0.179 -0.00375 -0.12 0.178 -0.00781 -0.45 -0.4006 -0.8602 1984527 ChemDiv2_002198 O=C1CC2CS(=O)(=O)CC2N1Cc3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D21 compound treatment 0.187 0.00425 0.13 0.193 0.00719 0.42 0.386 0.8868 1570677 ChemDiv2_002199 OC(=O)c1cccnc1Oc2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D22 compound treatment 0.184 0.00125 0.04 0.184 -0.00181 -0.1 -0.0468 -0.42 1984528 ChemDiv2_002200 CC(=O)Nc1ccc(Oc2cc(C#N)c(C#N)cc2N3CCCCCC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D23 mock treatment 0.187 0.00425 0.13 0.186 1.88E-4 0.01 0.1001 0.7631 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 D24 mock treatment 0.189 0.00625 0.19 0.187 0.00119 0.07 0.1844 0.9036 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E01 compound treatment 0.196 0.0133 0.41 0.197 0.0112 0.65 0.7451 0.9753 1984529 ChemDiv2_002201 Cc1oc(CSCc2cc(C(=O)O)c(C)o2)cc1C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E02 compound treatment 0.191 0.00825 0.25 0.189 0.00319 0.18 0.3096 0.9876 1156093 ChemDiv2_002202 CCC1(C)OC(=O)N2CCc3cc(OC)c(OC)cc3C21C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E03 compound treatment 0.189 0.00625 0.19 0.185 -8.12E-4 -0.05 0.1027 0.5192 1018435 ChemDiv2_002203 O=C(C(c1ccccc1)c2ccccc2)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E04 compound treatment 0.182 -7.5E-4 -0.02 0.184 -0.00181 -0.1 -0.0903 -0.8427 1352523 ChemDiv2_002204 CC(=O)Oc1ccc2occ(C(=O)c3cccs3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E05 compound treatment 0.192 0.00925 0.28 0.191 0.00519 0.3 0.413 0.9997 1984530 ChemDiv2_002205 COc1ccc2nnnn2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E06 compound treatment 0.191 0.00825 0.25 0.193 0.00719 0.42 0.473 0.9721 1689798 ChemDiv2_002206 CC1(C)CC(CCO)CC(C)(C)N1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E07 compound treatment 0.189 0.00625 0.19 0.189 0.00319 0.18 0.2661 0.9998 1937411 ChemDiv2_002207 CC(C)(C)c1cc(Cc2ccccc2)n[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E08 compound treatment 0.182 -7.5E-4 -0.02 0.181 -0.00481 -0.28 -0.2129 -0.7632 1723958 ChemDiv2_002208 CCOC(=O)C1CSC(CC(=O)Nc2ccccc2)C(=O)N1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E09 compound treatment 0.179 -0.00375 -0.12 0.183 -0.00281 -0.16 -0.1964 -0.9859 1221421 ChemDiv2_002209 Nc1nonc1n2nnc3C(=O)CCCc32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E10 compound treatment 0.262 0.0793 2.44 0.259 0.0732 4.23 4.7126 0.9658 1647910 ChemDiv2_002210 CC(NC(=O)C(c1ccccc1)c2ccccc2)C(=O)Nc3ccc(C)c(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E11 compound treatment 0.19 0.00725 0.22 0.195 0.00919 0.53 0.5329 0.9258 1984531 ChemDiv2_002211 C=CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E12 compound treatment 0.182 -7.5E-4 -0.02 0.183 -0.00281 -0.16 -0.1312 -0.7995 1984532 ChemDiv2_002212 Cn1cc(Br)c(n1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E13 compound treatment 0.169 -0.0138 -0.42 0.169 -0.0168 -0.97 -0.9857 -0.9306 1523285 ChemDiv2_002213 CC1(C)CC(=C(CC(=O)Nc2ccc(cc2)S(=O)(=O)N)C(=O)C1)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E14 compound treatment 0.193 0.0103 0.32 0.186 1.88E-4 0.01 0.2306 0.731 1125457 ChemDiv2_002214 CC(C)(C)C(=O)CC(C)(O)c1ccc(Cl)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E15 compound treatment 0.191 0.00825 0.25 0.193 0.00719 0.42 0.473 0.9721 1445227 ChemDiv2_002215 O=C(NC1CCCCC1)c2ccc3nsnc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E16 compound treatment 0.117 -0.0658 -2.02 0.116 -0.0698 -4.03 -4.2811 -0.9491 1257088 ChemDiv2_002216 Cc1nc2cc(NCc3ccccc3O)ccc2n1Cc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E17 compound treatment 0.193 0.0103 0.32 0.2 0.0142 0.82 0.8024 0.9138 1456372 ChemDiv2_002217 Cc1ccc(NC(=O)c2c[nH]c(=O)[nH]c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E18 compound treatment 0.187 0.00425 0.13 0.181 -0.00481 -0.28 -0.1041 -0.339 1984533 ChemDiv2_002218 CC(C)N1CC(CC1=O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E19 compound treatment 0.188 0.00525 0.16 0.19 0.00419 0.24 0.2852 0.9807 1236131 ChemDiv2_002219 O=C1OC2(CCCCC2)C(=C1)NCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E20 compound treatment 0.189 0.00625 0.19 0.184 -0.00181 -0.1 0.0619 0.2828 1230351 ChemDiv2_002220 CNc1nn2nnnc2c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E21 compound treatment 0.188 0.00525 0.16 0.188 0.00219 0.13 0.2035 0.9926 1563692 ChemDiv2_002221 Cn1nnnc1CN2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E22 compound treatment 0.185 0.00225 0.07 0.189 0.00319 0.18 0.1791 0.9107 1064932 ChemDiv2_002222 COc1ccc(cc1OC)C(=O)OC2CC3CCC(C2)N3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E23 mock treatment 0.182 -7.5E-4 -0.02 0.181 -0.00481 -0.28 -0.2129 -0.7632 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 E24 mock treatment 0.194 0.0113 0.35 0.199 0.0132 0.76 0.7833 0.9362 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F01 compound treatment 0.191 0.00825 0.25 0.198 0.0122 0.7 0.6772 0.905 1586229 ChemDiv2_002223 Cc1cc(NC(=O)c2cccs2)cc(C)c1OCC(=O)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F02 compound treatment 0.192 0.00925 0.28 0.186 1.88E-4 0.01 0.2088 0.7335 1928034 ChemDiv2_002224 OC(=O)c1ccccc1SCC(=O)Nc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F03 compound treatment 0.191 0.00825 0.25 0.189 0.00319 0.18 0.3096 0.9876 1192200 ChemDiv2_002225 CCOC(=O)CSc1nnnn1c2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F04 compound treatment 0.188 0.00525 0.16 0.195 0.00919 0.53 0.4894 0.8823 1984534 ChemDiv2_002226 CC1(C)C(C#N)C(=O)NC(=C1C#N)SCC(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F05 compound treatment 0.188 0.00525 0.16 0.188 0.00219 0.13 0.2035 0.9926 1449744 ChemDiv2_002227 CC1CN(CCC1=O)C2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F06 compound treatment 0.192 0.00925 0.28 0.19 0.00419 0.24 0.3722 0.9967 1005124 ChemDiv2_002228 OCCOc1ccc(Cl)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F07 compound treatment 0.19 0.00725 0.22 0.191 0.00519 0.3 0.3695 0.9894 1173890 ChemDiv2_002229 OC(=O)CCC(=O)N(Cc1cccs1)Cc2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F08 compound treatment 0.188 0.00525 0.16 0.185 -8.12E-4 -0.05 0.081 0.4816 1559634 ChemDiv2_002230 CC(=O)NC1(C)CCC(C1)C(C)(C)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F09 compound treatment 0.229 0.0462 1.42 0.231 0.0452 2.61 2.8513 0.9593 1683024 ChemDiv2_002231 COc1ccc(cc1)C2CC3(C)CC(=O)C2C(C#N)(C#N)C3(C#N)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F10 compound treatment 0.185 0.00225 0.07 0.188 0.00219 0.13 0.1383 0.9598 1638063 ChemDiv2_002232 CCNS(=O)(=O)c1c(C)cc(cc1C)N2CCCC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F11 compound treatment 0.191 0.00825 0.25 0.206 0.0202 1.17 1.0039 0.8413 1526320 ChemDiv2_002233 Nc1nc(cs1)c2ccc(N3CCOCC3)c(F)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F12 compound treatment 0.182 -7.5E-4 -0.02 0.186 1.88E-4 0.01 -0.0087 -0.3395 1350374 ChemDiv2_002234 COc1ccc(Cl)cc1S(=O)(=O)Nc2ccc(CC(=O)O)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F13 compound treatment 0.199 0.0163 0.5 0.208 0.0222 1.28 1.2596 0.9157 1368650 ChemDiv2_002235 CC(C)Cc1cc(C(=O)Nc2ccccc2C(=O)O)c(C)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F14 compound treatment 0.203 0.0203 0.62 0.203 0.0172 0.99 1.1423 0.9748 1984535 ChemDiv2_002236 CCOC(=O)c1ccc(CNS(=O)(=O)c2cccc(c2)S(=O)(=O)c3ccc(Cl)cc3)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F15 compound treatment 0.194 0.0113 0.35 0.193 0.00719 0.42 0.5382 0.9959 1984536 ChemDiv2_002237 O=C(CSCc1ccccc1)Nc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F16 compound treatment 0.245 0.0623 1.91 0.231 0.0452 2.61 3.1993 0.9884 1984537 ChemDiv2_002238 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)OCC(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F17 compound treatment 0.193 0.0103 0.32 0.194 0.00819 0.47 0.5573 0.9806 1412383 ChemDiv2_002239 COC(=O)c1ccccc1S(=O)(=O)NCC#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F18 compound treatment 0.196 0.0133 0.41 0.198 0.0122 0.7 0.7859 0.9662 1984538 ChemDiv2_002240 CC1(C)CC(CC(C)(C)N1)NC(=O)c2scc3OCCOc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F19 compound treatment 0.177 -0.00575 -0.18 0.174 -0.0118 -0.68 -0.6075 -0.8619 1424171 ChemDiv2_002241 Brc1ccc(cc1)C(=O)Nc2ccccc2C(=O)NCCN3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F20 compound treatment 0.181 -0.00175 -0.05 0.187 0.00119 0.07 0.0104 0.1198 1734127 ChemDiv2_002242 O=C(CC1CCS(=O)(=O)C1)NC2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F21 compound treatment 0.188 0.00525 0.16 0.187 0.00119 0.07 0.1627 0.9273 1984539 ChemDiv2_002243 CC(C)C1CC(O)(ON1)C2(O)CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F22 compound treatment 0.191 0.00825 0.25 0.19 0.00419 0.24 0.3504 0.9997 1984540 ChemDiv2_002244 CC1=C(C(=O)N2CCCCC2)S(=O)(=O)C(=C1C#N)NC(=O)CC3CCS(=O)(=O)C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F23 mock treatment 0.18 -0.00275 -0.08 0.18 -0.00581 -0.34 -0.2972 -0.8584 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 F24 mock treatment 0.196 0.0133 0.41 0.199 0.0132 0.76 0.8268 0.957 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G01 compound treatment 0.188 0.00525 0.16 0.18 -0.00581 -0.34 -0.1232 -0.3308 1984541 ChemDiv2_002245 O/N=C(\COC(=O)c1ccc(Br)cc1)/c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G02 compound treatment 0.187 0.00425 0.13 0.186 1.88E-4 0.01 0.1001 0.7631 1984542 ChemDiv2_002246 Cc1[nH]nc(O)c1C(C(C#N)C#N)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G03 compound treatment 0.182 -7.5E-4 -0.02 0.192 0.00619 0.36 0.2364 0.6601 1377554 ChemDiv2_002247 COC(=O)c1nnc(c2ccccc2)c(n1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G04 compound treatment 0.186 0.00325 0.1 0.181 -0.00481 -0.28 -0.1259 -0.4261 1505380 ChemDiv2_002248 CN1CCc2c(C1)nnn2c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G05 compound treatment 0.187 0.00425 0.13 0.196 0.0102 0.59 0.5085 0.8436 1984543 ChemDiv2_002249 CC(=O)Oc1ccc2n(C)c(C)cc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G06 compound treatment 0.182 -7.5E-4 -0.02 0.175 -0.0108 -0.62 -0.4579 -0.7327 1015393 ChemDiv2_002250 CCCC(=O)c1ccc(O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G07 compound treatment 0.19 0.00725 0.22 0.197 0.0112 0.65 0.6146 0.8991 1364226 ChemDiv2_002251 Cc1cc(=O)oc2cc(OC(=O)CSc3nc(Cc4ccccc4)cc(=O)[nH]3)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G08 compound treatment 0.177 -0.00575 -0.18 0.18 -0.00581 -0.34 -0.3624 -0.9552 1603960 ChemDiv2_002252 CC(C)N1CC(C)C(CC1C)OC(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G09 compound treatment 0.207 0.0243 0.75 0.218 0.0322 1.86 1.842 0.9195 1711644 ChemDiv2_002253 CC(NC(=O)OCc1ccccc1)C(=O)Nc2ccc(C)c(C)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G10 compound treatment 0.186 0.00325 0.1 0.18 -0.00581 -0.34 -0.1667 -0.4759 1234139 ChemDiv2_002254 O=C1CCC(=O)N1c2ccc(Oc3ccc(C#N)cc3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G11 compound treatment 0.179 -0.00375 -0.12 0.182 -0.00381 -0.22 -0.2373 -0.9545 1554503 ChemDiv2_002255 CC1(C)Cc2c(CO1)sc3c2c(=O)n(c4ccccc4)c5nnnn53 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G12 compound treatment 0.181 -0.00175 -0.05 0.184 -0.00181 -0.1 -0.1121 -0.9522 1431990 ChemDiv2_002256 Oc1nsnc1N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G13 compound treatment 0.177 -0.00575 -0.18 0.179 -0.00681 -0.39 -0.4033 -0.9348 1398204 ChemDiv2_002257 COC(=O)c1cccc(NC(=O)COC(=O)c2ccc(cc2)N3C(=O)CCC3=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G14 compound treatment 0.18 -0.00275 -0.08 0.176 -0.00981 -0.57 -0.4606 -0.8037 1984544 ChemDiv2_002258 CN(C)c1c[nH]c(=O)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G15 compound treatment 0.188 0.00525 0.16 0.19 0.00419 0.24 0.2852 0.9807 1535765 ChemDiv2_002259 CC1CC(O)(Cc2ccccc2)C(C)CN1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G16 compound treatment 0.174 -0.00875 -0.27 0.179 -0.00681 -0.39 -0.4685 -0.9828 1683486 ChemDiv2_002260 COc1ccc(OC)c(c1)C(O)c2nc3ccccc3n2C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G17 compound treatment 0.185 0.00225 0.07 0.187 0.00119 0.07 0.0974 1.0 1216646 ChemDiv2_002261 CC(=O)N(C(=O)C)c1ccccc1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G18 compound treatment 0.184 0.00125 0.04 0.184 -0.00181 -0.1 -0.0468 -0.42 1184853 ChemDiv2_002262 Cc1ccc(Oc2ccc(cc2C(=O)N)S(=O)(=O)N3CCOCC3)c(c1)n4nc5ccccc5n4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G19 compound treatment 0.252 0.0693 2.13 0.255 0.0692 4.0 4.3317 0.9566 1195341 ChemDiv2_002263 Nc1ccc(Sc2ccc(cc2)N3C(=O)c4ccc(N)cc4C3=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G20 compound treatment 0.183 2.5E-4 0.01 0.184 -0.00181 -0.1 -0.0686 -0.6534 1984545 ChemDiv2_002264 CC(=O)n1c(=O)n(C(=O)C)c2cc(Br)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G21 compound treatment 0.186 0.00325 0.1 0.185 -8.12E-4 -0.05 0.0375 0.3395 1027021 ChemDiv2_002265 OC(=O)C(Cc1cccs1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G22 compound treatment 0.183 2.5E-4 0.01 0.182 -0.00381 -0.22 -0.1503 -0.682 1449194 ChemDiv2_002266 Cc1ccc(cc1)N2CCSC2c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G23 mock treatment 0.184 0.00125 0.04 0.189 0.00319 0.18 0.1574 0.8367 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 G24 mock treatment 0.181 -0.00175 -0.05 0.191 0.00519 0.3 0.1738 0.571 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H01 compound treatment 0.193 0.0103 0.32 0.2 0.0142 0.82 0.8024 0.9138 1585592 ChemDiv2_002267 OC(=O)COc1cccc(NC(=O)c2ccccc2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H02 compound treatment 0.192 0.00925 0.28 0.19 0.00419 0.24 0.3722 0.9967 1638139 ChemDiv2_002268 CC(C)(NC(=O)c1ccco1)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H03 compound treatment 0.185 0.00225 0.07 0.189 0.00319 0.18 0.1791 0.9107 1334062 ChemDiv2_002269 CCOC(=O)C1(C#N)C(C2CCCCC2=C(C#N)C1=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H04 compound treatment 0.179 -0.00375 -0.12 0.174 -0.0118 -0.68 -0.564 -0.8151 1468560 ChemDiv2_002270 Brc1cccc(Cn2ncc3ccccc3c2=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H05 compound treatment 0.189 0.00625 0.19 0.185 -8.12E-4 -0.05 0.1027 0.5192 1013622 ChemDiv2_002271 Nc1c(nnn1Cc2ccccc2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H06 compound treatment 0.19 0.00725 0.22 0.191 0.00519 0.3 0.3695 0.9894 1287833 ChemDiv2_002272 CCOc1ccc(CC(=O)NCc2cn(C)nc2C)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H07 compound treatment 0.194 0.0113 0.35 0.193 0.00719 0.42 0.5382 0.9959 1314148 ChemDiv2_002273 CC(=O)OC(C#CCN1CCOCC1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H08 compound treatment 0.229 0.0462 1.42 0.217 0.0312 1.8 2.2796 0.9932 1984546 ChemDiv2_002274 CCOC(=O)c1ccc(cc1)c2nnc(COc3cccc(C)c3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H09 compound treatment 0.183 2.5E-4 0.01 0.183 -0.00281 -0.16 -0.1094 -0.6729 1456485 ChemDiv2_002275 COc1ccc(CNC2CCCC2)cc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H10 compound treatment 0.195 0.0123 0.38 0.194 0.00819 0.47 0.6008 0.9937 1444846 ChemDiv2_002276 CCCN(CCC)S(=O)(=O)c1ncn[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H11 compound treatment 0.173 -0.00975 -0.3 0.176 -0.00981 -0.57 -0.6128 -0.9557 1693020 ChemDiv2_002277 O=C(NC1(CCCCC1)C(=O)Nc2ccccc2)c3ccc(cc3)n4cnnn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H12 compound treatment 0.183 2.5E-4 0.01 0.184 -0.00181 -0.1 -0.0686 -0.6534 1984547 ChemDiv2_002278 CCOc1ccc(CC(=O)Nc2ccc(C/C(=N/O)/N)cc2)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H13 compound treatment 0.17 -0.0127 -0.39 0.171 -0.0148 -0.86 -0.8822 -0.9374 1600641 ChemDiv2_002279 COC(=O)Cn1n(CC(=O)OC)c(=O)n(c2ccccc2)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H14 compound treatment 0.187 0.00425 0.13 0.189 0.00319 0.18 0.2226 0.9859 1669492 ChemDiv2_002280 Nc1cc(Nc2ccccc2)ccn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H15 compound treatment 0.191 0.00825 0.25 0.193 0.00719 0.42 0.473 0.9721 1741877 ChemDiv2_002281 COc1ccc(NC(=O)C2(CCCCC2)N(C(=O)c3ccc(cc3)n4cnnn4)c5ccc(OC)cc5)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H16 compound treatment 0.212 0.0293 0.9 0.203 0.0172 0.99 1.3381 0.9988 1343649 ChemDiv2_002282 O=C(Nc1ccc(cc1)c2nnc(o2)c3ccco3)C(c4ccccc4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H17 compound treatment 0.18 -0.00275 -0.08 0.188 0.00219 0.13 0.0295 0.1943 1284538 ChemDiv2_002283 CC1(O)N(C2CC2)C(=O)OC31CC(C)(C)NC(C)(C)C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H18 compound treatment 0.179 -0.00375 -0.12 0.19 0.00419 0.24 0.0895 0.3339 1984548 ChemDiv2_002284 NS(=O)(=O)c1ccc(CNC(=O)c2scc3OCCOc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H19 compound treatment 0.184 0.00125 0.04 0.175 -0.0108 -0.62 -0.4144 -0.6623 1694992 ChemDiv2_002285 CN(C1CC(C)(C)N(C)C(C)(C)C1)C(=O)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H20 compound treatment 0.175 -0.00775 -0.24 0.177 -0.00881 -0.51 -0.5285 -0.9402 1984549 ChemDiv2_002286 O=C(Nc1ccccc1)OC2CS(=O)(=O)CC2N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H21 compound treatment 0.184 0.00125 0.04 0.178 -0.00781 -0.45 -0.2919 -0.6445 1160264 ChemDiv2_002287 O=C1CC2CS(=O)(=O)CC2N1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H22 compound treatment 0.185 0.00225 0.07 0.187 0.00119 0.07 0.0974 1.0 1984550 ChemDiv2_002288 COC(=O)C1=C(C(Nc2nnnn12)c3ccc(OC)c(OC)c3)C(=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H23 mock treatment 0.186 0.00325 0.1 0.188 0.00219 0.13 0.16 0.9933 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 H24 mock treatment 0.178 -0.00475 -0.15 0.177 -0.00881 -0.51 -0.4632 -0.8747 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I01 compound treatment 0.192 0.00925 0.28 0.209 0.0232 1.34 1.1482 0.8386 1303796 ChemDiv2_002289 COc1ccccc1NC(=O)CCCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I02 compound treatment 0.187 0.00425 0.13 0.185 -8.12E-4 -0.05 0.0592 0.4266 1132667 ChemDiv2_002290 CCOC(=O)c1cn(nn1)c2nonc2N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I03 compound treatment 0.186 0.00325 0.1 0.182 -0.00381 -0.22 -0.085 -0.3516 1579008 ChemDiv2_002291 COc1cc(Cn2cnnn2)ccc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I04 compound treatment 0.191 0.00825 0.25 0.186 1.88E-4 0.01 0.1871 0.7366 1207430 ChemDiv2_002292 OC1=NS(=O)(=O)C(=C1O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I05 compound treatment 0.2 0.0173 0.53 0.197 0.0112 0.65 0.8321 0.9952 1323909 ChemDiv2_002293 CCC(C)SCc1cc(oc1C)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I06 compound treatment 0.19 0.00725 0.22 0.194 0.00819 0.47 0.4921 0.9411 1984551 ChemDiv2_002294 CCNc1nc(SC)ncc1F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I07 compound treatment 0.202 0.0193 0.59 0.205 0.0192 1.11 1.2023 0.9569 1138711 ChemDiv2_002295 O=C(CN1C(=O)CCC1=O)N(c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I08 compound treatment 0.196 0.0133 0.41 0.201 0.0152 0.88 0.9084 0.9392 1316868 ChemDiv2_002296 Clc1ccc(NC(=O)C2C3C2C4CCC3C4)c(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I09 compound treatment 0.182 -7.5E-4 -0.02 0.18 -0.00581 -0.34 -0.2537 -0.7539 1453168 ChemDiv2_002297 CCC1(C)OC(=O)N(c2ccc(C)cc2)C1(C)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I10 compound treatment 0.202 0.0193 0.59 0.194 0.00819 0.47 0.753 0.9938 1442826 ChemDiv2_002298 Cc1ccc(cc1)C2OCC3(CO)COC(N23)c4ccc(C)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I11 compound treatment 0.187 0.00425 0.13 0.185 -8.12E-4 -0.05 0.0592 0.4266 1462703 ChemDiv2_002299 NS(=O)(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)CCC2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I12 compound treatment 0.199 0.0163 0.5 0.202 0.0162 0.93 1.0145 0.9569 1984552 ChemDiv2_002300 CN(Cc1ccccc1)S(=O)(=O)c2ncn[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I13 compound treatment 0.193 0.0103 0.32 0.196 0.0102 0.59 0.639 0.9572 1984553 ChemDiv2_002301 O=C(CSC1=NCCS1)Nc2sc3CCCCc3c2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I14 compound treatment 0.189 0.00625 0.19 0.183 -0.00281 -0.16 0.021 0.0836 1786317 ChemDiv2_002302 OC(=O)CCSc1nc(=O)c2ccccc2[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I15 compound treatment 0.19 0.00725 0.22 0.192 0.00619 0.36 0.4104 0.9742 1140460 ChemDiv2_002303 COc1cc(CNS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I16 compound treatment 0.164 -0.0187 -0.58 0.164 -0.0218 -1.26 -1.2986 -0.9372 1984554 ChemDiv2_002304 CCCC1C(C)C(C#N)(C#N)C(CC1=O)(C#N)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I17 compound treatment 0.18 -0.00275 -0.08 0.182 -0.00381 -0.22 -0.2155 -0.9136 1984555 ChemDiv2_002305 CCc1cc2c(=O)[nH]cnc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I18 compound treatment 0.188 0.00525 0.16 0.186 1.88E-4 0.01 0.1218 0.7528 1652887 ChemDiv2_002306 CC(C)COC(=O)N1CCCC1C(=O)Nc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I19 compound treatment 0.193 0.0103 0.32 0.19 0.00419 0.24 0.3939 0.9914 1285566 ChemDiv2_002307 COc1ccc(CCC(=O)C2(O)CCCCC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I20 compound treatment 0.18 -0.00275 -0.08 0.186 1.88E-4 0.01 -0.0521 -0.6116 1984556 ChemDiv2_002308 CCCc1cc(C(=O)O)n(C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I21 compound treatment 0.179 -0.00375 -0.12 0.181 -0.00481 -0.28 -0.2781 -0.9241 1984557 ChemDiv2_002309 COC(=O)CCC(=O)c1cc2ccccc2o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I22 compound treatment 0.189 0.00625 0.19 0.184 -0.00181 -0.1 0.0619 0.2828 1984558 ChemDiv2_002310 CCOC(=O)Cc1nnn(CC(=O)OCC)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I23 mock treatment 0.177 -0.00575 -0.18 0.18 -0.00581 -0.34 -0.3624 -0.9552 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 I24 mock treatment 0.167 -0.0158 -0.48 0.179 -0.00681 -0.39 -0.6207 -0.9947 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J01 compound treatment 0.223 0.0403 1.24 0.227 0.0412 2.38 2.5575 0.9537 1469512 ChemDiv2_002311 COC(=O)Cn1nc2-c3ccccc3C(=O)c4cccc1c24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J02 compound treatment 0.196 0.0133 0.41 0.195 0.00919 0.53 0.6634 0.9915 1405553 ChemDiv2_002312 N=C1OC23CCCCC3C1(C#N)C(C#N)(C#N)C(O2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J03 compound treatment 0.178 -0.00475 -0.15 0.187 0.00119 0.07 -0.0548 -0.3395 1618063 ChemDiv2_002313 CCOC(=O)C1C(C(C(=O)OCC)C(=O)CC1=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J04 compound treatment 0.183 2.5E-4 0.01 0.186 1.88E-4 0.01 0.0131 0.9859 1116093 ChemDiv2_002314 CC(=O)Nc1ccc(OCC(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J05 compound treatment 0.196 0.0133 0.41 0.191 0.00519 0.3 0.5 0.9886 1700711 ChemDiv2_002315 COC(=O)CNc1ccccc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J06 compound treatment 0.192 0.00925 0.28 0.192 0.00619 0.36 0.4539 0.9936 1139331 ChemDiv2_002316 Cc1[nH]c2ccccc2c1CCn3c(N)cc(=O)[nH]c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J07 compound treatment 0.188 0.00525 0.16 0.187 0.00119 0.07 0.1627 0.9273 1882006 ChemDiv2_002317 Nc1cc(=O)[nH]c(SCCC(=O)O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J08 compound treatment 0.179 -0.00375 -0.12 0.183 -0.00281 -0.16 -0.1964 -0.9859 1719389 ChemDiv2_002318 COc1cccc2C(=CC(C)(C)Nc12)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J09 compound treatment 0.168 -0.0147 -0.45 0.165 -0.0208 -1.2 -1.1708 -0.9112 1984559 ChemDiv2_002319 COc1ccc(cc1O)/C(=N/O)/N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J10 compound treatment 0.184 0.00125 0.04 0.182 -0.00381 -0.22 -0.1285 -0.575 1786274 ChemDiv2_002320 Cc1cc(=O)[nH]c(NCCO)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J11 compound treatment 0.186 0.00325 0.1 0.188 0.00219 0.13 0.16 0.9933 1392886 ChemDiv2_002321 CC1(C)CC(CC(C)(C)N1)NC2CC(C)(C)NC(C)(C)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J12 compound treatment 0.198 0.0153 0.47 0.196 0.0102 0.59 0.7477 0.9937 1471394 ChemDiv2_002322 O=C(COc1ccc2CCCc2c1)Nc3ccc(CC#N)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J13 compound treatment 0.181 -0.00175 -0.05 0.188 0.00219 0.13 0.0513 0.3734 1984560 ChemDiv2_002323 COc1ccc2C(C3=C(O)CCCC3=O)C4=C(CCCC4=O)Oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J14 compound treatment 0.168 -0.0147 -0.45 0.163 -0.0228 -1.32 -1.2525 -0.8988 1984561 ChemDiv2_002324 CCOc1cccc(CNCC2NCCc3ccccc23)c1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J15 compound treatment 0.181 -0.00175 -0.05 0.178 -0.00781 -0.45 -0.3571 -0.7859 1515903 ChemDiv2_002325 CC(C)(O)C1(C)N(Cc2ccccc2)CCc3ccccc31 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J16 compound treatment 0.208 0.0253 0.78 0.202 0.0162 0.93 1.2102 0.9957 1604669 ChemDiv2_002326 O=C(Cc1ccccc1)Nc2ccc(cc2)c3nnc(o3)c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J17 compound treatment 0.178 -0.00475 -0.15 0.184 -0.00181 -0.1 -0.1773 -0.9866 1469093 ChemDiv2_002327 O=C(NC1(CC1)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J18 compound treatment 0.18 -0.00275 -0.08 0.169 -0.0168 -0.97 -0.7465 -0.7658 1984562 ChemDiv2_002328 CC(C)OC(=O)c1ccc(NC(=O)CSc2nnc(c3ccco3)n2CC=C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J19 compound treatment 0.194 0.0113 0.35 0.189 0.00319 0.18 0.3748 0.9564 1391383 ChemDiv2_002329 CC(C)CN(C(=O)Cn1nnnc1N)C2(CCCCC2)C(=O)Nc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J20 compound treatment 0.186 0.00325 0.1 0.181 -0.00481 -0.28 -0.1259 -0.4261 1984563 ChemDiv2_002330 OC(=O)c1ccc(cc1)C2NCc3ccccc3-n4cccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J21 compound treatment 0.18 -0.00275 -0.08 0.183 -0.00281 -0.16 -0.1747 -0.9537 1732580 ChemDiv2_002331 O=C(CC1CS(=O)(=O)CC1CC(=O)NCc2ccccc2)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J22 compound treatment 0.182 -7.5E-4 -0.02 0.177 -0.00881 -0.51 -0.3762 -0.7384 1984564 ChemDiv2_002332 O=c1[nH]nc(c2ccccc2)c3C(Nc4nnnn4-c31)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J23 mock treatment 0.183 2.5E-4 0.01 0.184 -0.00181 -0.1 -0.0686 -0.6534 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 J24 mock treatment 0.176 -0.00675 -0.21 0.183 -0.00281 -0.16 -0.2617 -0.9926 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K01 compound treatment 0.196 0.0133 0.41 0.195 0.00919 0.53 0.6634 0.9915 1928098 ChemDiv2_002333 O=C(CCc1ccccc1)NCCOc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K02 compound treatment 0.197 0.0143 0.44 0.196 0.0102 0.59 0.726 0.9895 1641559 ChemDiv2_002334 COC(=O)c1cccc(NC2=CC(C)(C)CC(=O)C2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K03 compound treatment 0.213 0.0302 0.93 0.208 0.0222 1.28 1.564 0.9876 1984565 ChemDiv2_002335 CSc1sc2c(N)nc(N)nc2c1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K04 compound treatment 0.188 0.00525 0.16 0.198 0.0122 0.7 0.6119 0.8473 1640248 ChemDiv2_002336 CC(C)(O)C#CC(O)c1ccc(F)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K05 compound treatment 0.211 0.0283 0.87 0.217 0.0312 1.8 1.8881 0.9441 1546314 ChemDiv2_002337 O=C(Nc1ccc2C(=O)NC(=O)c2c1)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K06 compound treatment 0.201 0.0182 0.56 0.196 0.0102 0.59 0.813 0.9997 1613727 ChemDiv2_002338 OC1(CCCCC1)C#CCN2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K07 compound treatment 0.197 0.0143 0.44 0.197 0.0112 0.65 0.7668 0.9821 1145104 ChemDiv2_002339 CC(N1C(=O)CCC1=O)C(=O)Nc2ccc(cc2)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K08 compound treatment 0.188 0.00525 0.16 0.19 0.00419 0.24 0.2852 0.9807 1634455 ChemDiv2_002340 Fc1ccc2C(=O)N(C3CC3)C(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K09 compound treatment 0.186 0.00325 0.1 0.187 0.00119 0.07 0.1192 0.9831 1389979 ChemDiv2_002341 Cc1nonc1c2csc(N)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K10 compound treatment 0.19 0.00725 0.22 0.187 0.00119 0.07 0.2062 0.8838 1184425 ChemDiv2_002342 Oc1c(Br)cc(CN2CCOCC2)c3cccnc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K11 compound treatment 0.192 0.00925 0.28 0.189 0.00319 0.18 0.3313 0.9778 1715493 ChemDiv2_002343 CC1CN(C)C(C)CC1Nc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K12 compound treatment 0.19 0.00725 0.22 0.196 0.0102 0.59 0.5737 0.9118 1984566 ChemDiv2_002344 CC1=NC(=O)C2C(=O)O/C(=C/c3ccc4OCOc4c3)/C2=C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K13 compound treatment 0.208 0.0253 0.78 0.206 0.0202 1.17 1.3736 0.9805 1623860 ChemDiv2_002345 Nc1c(c(nn1Cc2ccccc2)c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K14 compound treatment 0.185 0.00225 0.07 0.189 0.00319 0.18 0.1791 0.9107 1619011 ChemDiv2_002346 CN(C1CC(C)(C)NC(C)(C)C1)S(=O)(=O)CC2(CCC3CC2=O)C3(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K15 compound treatment 0.179 -0.00375 -0.12 0.182 -0.00381 -0.22 -0.2373 -0.9545 1984567 ChemDiv2_002347 CCC(Cc1cc(OC)c(C)cc1OC)NC(=O)c2ccc(F)c(F)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K16 compound treatment 0.202 0.0193 0.59 0.197 0.0112 0.65 0.8755 0.999 1187697 ChemDiv2_002348 CCCC1OC23CCCCC3C(C#N)(C(=N)O2)C1(C#N)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K17 compound treatment 0.183 2.5E-4 0.01 0.182 -0.00381 -0.22 -0.1503 -0.682 1416276 ChemDiv2_002349 CC(=CCCC1(C)OC(=O)N(CC=C)C1(C)O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K18 compound treatment 0.185 0.00225 0.07 0.178 -0.00781 -0.45 -0.2701 -0.5918 1984568 ChemDiv2_002350 CC(C)(C)C/1=NOC(=O)\C1=N\O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K19 compound treatment 0.175 -0.00775 -0.24 0.18 -0.00581 -0.34 -0.4059 -0.9859 1419260 ChemDiv2_002351 NC(=O)c1ccc2CCc3cccc1c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K20 compound treatment 0.188 0.00525 0.16 0.183 -0.00281 -0.16 -7.0E-4 -0.003 1603163 ChemDiv2_002352 O=C(CSc1nnc(s1)N2C(=O)c3ccccc3C2=O)NC4CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K21 compound treatment 0.179 -0.00375 -0.12 0.178 -0.00781 -0.45 -0.4006 -0.8602 1422964 ChemDiv2_002353 COc1ccccc1OCCN2CCN(CCOc3ccccc3OC)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K22 compound treatment 0.182 -7.5E-4 -0.02 0.182 -0.00381 -0.22 -0.172 -0.7769 1455958 ChemDiv2_002354 CCC(O)(CC)C#CCN1CCOCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K23 mock treatment 0.178 -0.00475 -0.15 0.181 -0.00481 -0.28 -0.2998 -0.9549 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 K24 mock treatment 0.179 -0.00375 -0.12 0.19 0.00419 0.24 0.0895 0.3339 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L01 compound treatment 0.218 0.0352 1.08 0.202 0.0162 0.93 1.4277 0.9973 1984569 ChemDiv2_002355 CCc1c(C)n2nc(C)cc2nc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L02 compound treatment 0.19 0.00725 0.22 0.185 -8.12E-4 -0.05 0.1245 0.5463 1296737 ChemDiv2_002356 O=C(COc1ccccc1C#N)NCCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L03 compound treatment 0.188 0.00525 0.16 0.192 0.00619 0.36 0.3669 0.9355 1373553 ChemDiv2_002357 CN(C(=O)c1ccc2ccccc2n1)C3(CCCC3)C(=O)Nc4c(C)cccc4C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L04 compound treatment 0.186 0.00325 0.1 0.186 1.88E-4 0.01 0.0783 0.7792 1492113 ChemDiv2_002358 O=C1C2=C(NC3=C(C2c4ccco4)C(=O)CCC3)c5ccccc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L05 compound treatment 0.199 0.0163 0.5 0.201 0.0152 0.88 0.9737 0.9644 1578141 ChemDiv2_002359 CC(C)(CO)NC(=O)COc1ccc(Cl)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L06 compound treatment 0.212 0.0293 0.9 0.22 0.0342 1.97 2.0324 0.9366 1670207 ChemDiv2_002360 NC(=O)c1ccccc1NC(=O)c2ccc(cc2)C(=O)N(C3CCCCC3)C4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L07 compound treatment 0.178 -0.00475 -0.15 0.183 -0.00281 -0.16 -0.2182 -0.9986 1115375 ChemDiv2_002361 COC(=O)c1sc(C(=O)OC)c(O)c1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L08 compound treatment 0.172 -0.0107 -0.33 0.18 -0.00581 -0.34 -0.4712 -1.0 1552413 ChemDiv2_002362 COC(=O)C1(C#N)C(c2ccccc2)C1(C(=O)OC)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L09 compound treatment 0.192 0.00925 0.28 0.186 1.88E-4 0.01 0.2088 0.7335 1140194 ChemDiv2_002363 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L10 compound treatment 0.201 0.0182 0.56 0.193 0.00719 0.42 0.6904 0.989 1984570 ChemDiv2_002364 C(Sc1nncn1c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L11 compound treatment 0.195 0.0123 0.38 0.193 0.00719 0.42 0.56 0.9988 1679096 ChemDiv2_002365 Brc1cncc(c1)C(=O)NC2CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L12 compound treatment 0.191 0.00825 0.25 0.186 1.88E-4 0.01 0.1871 0.7366 1128991 ChemDiv2_002366 COC(=O)C(C1CCCC1)C(=O)NCC2CCCO2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L13 compound treatment 0.177 -0.00575 -0.18 0.184 -0.00181 -0.1 -0.1991 -0.9687 1984571 ChemDiv2_002367 Cc1cccc(C)c1OCCNC(=O)c2ccc3ccccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L14 compound treatment 0.144 -0.0388 -1.19 0.159 -0.0268 -1.55 -1.9378 -0.9916 1984572 ChemDiv2_002368 CC1CC(=O)C2=C(O1)c3c(NC2c4ccc(Cl)cc4Cl)ccc5ncccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L15 compound treatment 0.177 -0.00575 -0.18 0.182 -0.00381 -0.22 -0.2808 -0.9941 1511122 ChemDiv2_002369 COc1cc(ccc1O)C(N(C)C(=O)c2ccc(cc2)n3cnnn3)C(=O)Nc4c(C)cccc4C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L16 compound treatment 0.196 0.0133 0.41 0.192 0.00619 0.36 0.5409 0.9979 1984573 ChemDiv2_002370 CCn1cc(C(=O)Nc2ccc(CC#N)cc2)c(C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L17 compound treatment 0.184 0.00125 0.04 0.192 0.00619 0.36 0.2799 0.7787 1551487 ChemDiv2_002371 CS(=O)(=O)NCCc1nc(cs1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L18 compound treatment 0.178 -0.00475 -0.15 0.18 -0.00581 -0.34 -0.3407 -0.9305 1984574 ChemDiv2_002372 CCN(CC)c1nc([nH]c(=O)n1)N(CC)CC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L19 compound treatment 0.185 0.00225 0.07 0.186 1.88E-4 0.01 0.0566 0.8079 1984575 ChemDiv2_002373 OCCNc1[nH]c(=O)[nH]c(=O)c1I 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L20 compound treatment 0.177 -0.00575 -0.18 0.181 -0.00481 -0.28 -0.3216 -0.9762 1984576 ChemDiv2_002374 COC(=O)c1ccc(CC#N)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L21 compound treatment 0.186 0.00325 0.1 0.181 -0.00481 -0.28 -0.1259 -0.4261 1984577 ChemDiv2_002375 COC(=O)CSc1cc2SCC(=O)Nc3c(sc(c1)c32)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L22 compound treatment 0.193 0.0103 0.32 0.187 0.00119 0.07 0.2714 0.8413 1984578 ChemDiv2_002376 CC(O)CC#CCN1CCCC(C1)c2cccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L23 mock treatment 0.183 2.5E-4 0.01 0.187 0.00119 0.07 0.0539 0.7815 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 L24 mock treatment 0.18 -0.00275 -0.08 0.191 0.00519 0.3 0.1521 0.4884 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M01 compound treatment 0.206 0.0233 0.72 0.203 0.0172 0.99 1.2076 0.987 1420215 ChemDiv2_002377 COc1ccc(cc1)C(C)NC(=O)CCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M02 compound treatment 0.179 -0.00375 -0.12 0.187 0.00119 0.07 -0.0331 -0.2463 1984579 ChemDiv2_002378 CSc1cccc2cccnc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M03 compound treatment 0.186 0.00325 0.1 0.188 0.00219 0.13 0.16 0.9933 1667073 ChemDiv2_002379 CC1(C)Cc2c(C#N)c(=O)[nH]c(c3ccco3)c2CO1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M04 compound treatment 0.189 0.00625 0.19 0.192 0.00619 0.36 0.3886 0.9577 1208265 ChemDiv2_002380 Clc1cccc(c1)C2NC(=O)Cc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M05 compound treatment 0.186 0.00325 0.1 0.189 0.00319 0.18 0.2009 0.9588 1527863 ChemDiv2_002381 COc1ccc(cc1Br)C2CC(=O)NC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M06 compound treatment 0.186 0.00325 0.1 0.193 0.00719 0.42 0.3642 0.853 1984580 ChemDiv2_002382 Brc1cnn(c1)C(=O)c2cc3ccccc3oc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M07 compound treatment 0.187 0.00425 0.13 0.188 0.00219 0.13 0.1818 0.9999 1176996 ChemDiv2_002383 CC(C)(CO)NC(=O)c1ccc(Cl)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M08 compound treatment 0.184 0.00125 0.04 0.19 0.00419 0.24 0.1982 0.8093 1937650 ChemDiv2_002384 C(c1ccccc1)n2nnnc2c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M09 compound treatment 0.188 0.00525 0.16 0.195 0.00919 0.53 0.4894 0.8823 1339951 ChemDiv2_002385 COc1cc(OC)cc(c1)C(=O)NC2CCCCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M10 compound treatment 0.183 2.5E-4 0.01 0.181 -0.00481 -0.28 -0.1911 -0.6873 1984581 ChemDiv2_002386 Nc1nnc(CS(=O)(=O)c2ccc(Cl)cc2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M11 compound treatment 0.183 2.5E-4 0.01 0.184 -0.00181 -0.1 -0.0686 -0.6534 1686611 ChemDiv2_002387 O=C(CSCC(=O)Nc1ccccc1)NC2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M12 compound treatment 0.19 0.00725 0.22 0.188 0.00219 0.13 0.247 0.9638 1984582 ChemDiv2_002388 O/N=C(/c1nonc1\C(=N\O)\c2ccccc2)\c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M13 compound treatment 0.178 -0.00475 -0.15 0.18 -0.00581 -0.34 -0.3407 -0.9305 1656452 ChemDiv2_002389 Cc1cccc(c1)N2C(=O)c3ccc(cc3C2=O)C(=O)Nc4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M14 compound treatment 0.171 -0.0118 -0.36 0.173 -0.0128 -0.74 -0.7788 -0.9457 1563593 ChemDiv2_002390 CC(O)c1c(O)ccc2ccc(=O)oc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M15 compound treatment 0.202 0.0193 0.59 0.205 0.0192 1.11 1.2023 0.9569 1602258 ChemDiv2_002391 COc1ccccc1NC(=O)C2C(C)C3c4ccccc4C2c5ccccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M16 compound treatment 0.189 0.00625 0.19 0.182 -0.00381 -0.22 -0.0198 -0.0677 1984583 ChemDiv2_002392 Cc1ccc(N)c(C(=O)O)c1Br 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M17 compound treatment 0.177 -0.00575 -0.18 0.186 1.88E-4 0.01 -0.1174 -0.6626 1984584 ChemDiv2_002393 CC(C)Oc1ccccc1NC(=O)CSc2nnc(c3ccco3)n2c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M18 compound treatment 0.188 0.00525 0.16 0.19 0.00419 0.24 0.2852 0.9807 1492223 ChemDiv2_002394 CC(=O)OC1CCNC2CCCCC12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M19 compound treatment 0.186 0.00325 0.1 0.184 -0.00181 -0.1 -0.0033 -0.0231 1129125 ChemDiv2_002395 CC1(C)CC(CC(C)(C)N1)OC(=O)CCC(=O)OC2CC(C)(C)NC(C)(C)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M20 compound treatment 0.175 -0.00775 -0.24 0.179 -0.00681 -0.39 -0.4468 -0.9712 1273960 ChemDiv2_002396 CCn1ccnc1C(O)c2cc(OC)ccc2OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M21 compound treatment 0.189 0.00625 0.19 0.186 1.88E-4 0.01 0.1436 0.7458 1145770 ChemDiv2_002397 OC(=O)C1(CC2c3ccccc3C1c4ccccc24)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M22 compound treatment 0.187 0.00425 0.13 0.186 1.88E-4 0.01 0.1001 0.7631 1425325 ChemDiv2_002398 CCOC(=O)C1SCCN1c2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M23 mock treatment 0.178 -0.00475 -0.15 0.176 -0.00981 -0.57 -0.5041 -0.8612 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 M24 mock treatment 0.178 -0.00475 -0.15 0.181 -0.00481 -0.28 -0.2998 -0.9549 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N01 compound treatment 0.194 0.0113 0.35 0.202 0.0162 0.93 0.9058 0.9086 1346828 ChemDiv2_002399 CN1C(C)(C)CC(CC1(C)C)NC(=O)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N02 compound treatment 0.186 0.00325 0.1 0.185 -8.12E-4 -0.05 0.0375 0.3395 1707504 ChemDiv2_002400 COC(CN)c1ccc2OCCOc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N03 compound treatment 0.179 -0.00375 -0.12 0.178 -0.00781 -0.45 -0.4006 -0.8602 1984585 ChemDiv2_002401 CN1C(ON=C(C)C1(C)C)c2ccccc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N04 compound treatment 0.173 -0.00975 -0.3 0.172 -0.0138 -0.8 -0.7762 -0.9107 1141056 ChemDiv2_002402 COc1ccccc1C(CCN)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N05 compound treatment 0.185 0.00225 0.07 0.189 0.00319 0.18 0.1791 0.9107 1500010 ChemDiv2_002403 COc1ccc(cc1OC)c2nnn[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N06 compound treatment 0.196 0.0133 0.41 0.2 0.0142 0.82 0.8676 0.948 1729268 ChemDiv2_002404 CC(C)(C)NC(=O)CSc1nnc(c2ccco2)n1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N07 compound treatment 0.201 0.0182 0.56 0.202 0.0162 0.93 1.058 0.9702 1651111 ChemDiv2_002405 COc1ccc(CNC(=O)c2cncc(Br)c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N08 compound treatment 0.2 0.0173 0.53 0.202 0.0162 0.93 1.0363 0.964 1984586 ChemDiv2_002406 COC(=O)C1(C(c2ccc(Cl)cc2)C1(C#N)C#N)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N09 compound treatment 0.189 0.00625 0.19 0.193 0.00719 0.42 0.4295 0.9388 1685036 ChemDiv2_002407 CCS(=O)(=O)N1CCC(CC1)C(=O)OCC(=O)c2ccc(Br)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N10 compound treatment 0.186 0.00325 0.1 0.191 0.00519 0.3 0.2825 0.8945 1420379 ChemDiv2_002408 OC(=O)C1(CCC1)c2cccc(Cl)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N11 compound treatment 0.184 0.00125 0.04 0.184 -0.00181 -0.1 -0.0468 -0.42 1984587 ChemDiv2_002409 CSc1ccccc1C(=O)NCCOc2ccccc2C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N12 compound treatment 0.183 2.5E-4 0.01 0.19 0.00419 0.24 0.1765 0.7292 1342262 ChemDiv2_002410 Cc1ccccc1NS(=O)(=O)c2ccc(cc2)n3c(=O)n(C)n(C)c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N13 compound treatment 0.191 0.00825 0.25 0.182 -0.00381 -0.22 0.0237 0.0705 1490467 ChemDiv2_002411 CC(N1C(=O)OC(C)(C)C1(C)O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N14 compound treatment 0.181 -0.00175 -0.05 0.181 -0.00481 -0.28 -0.2346 -0.8286 1089247 ChemDiv2_002412 OCC(O)C(O)C(O)c1cnn(n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N15 compound treatment 0.188 0.00525 0.16 0.188 0.00219 0.13 0.2035 0.9926 1667058 ChemDiv2_002413 CCOc1ccc(cc1OCC)C2CNC(=O)C2C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N16 compound treatment 0.189 0.00625 0.19 0.189 0.00319 0.18 0.2661 0.9998 1984588 ChemDiv2_002414 CC(=O)Nc1nonc1n2c(C)ccc2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N17 compound treatment 0.18 -0.00275 -0.08 0.184 -0.00181 -0.1 -0.1338 -0.9944 1573447 ChemDiv2_002415 CC1(C)CC(CCNC(=O)c2ccc(cc2)n3cnnn3)CC(C)(C)N1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N18 compound treatment 0.185 0.00225 0.07 0.186 1.88E-4 0.01 0.0566 0.8079 1984589 ChemDiv2_002416 CCOc1ccc(CC(=O)Nc2c(oc3ccc(Cl)cc23)C(=O)N)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N19 compound treatment 0.179 -0.00375 -0.12 0.184 -0.00181 -0.1 -0.1556 -0.9988 1641065 ChemDiv2_002417 CCN(CC)C(=O)Cn1n(CC(=O)N(CC)CC)c(=O)n(c2ccccc2)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N20 compound treatment 0.183 2.5E-4 0.01 0.183 -0.00281 -0.16 -0.1094 -0.6729 1984590 ChemDiv2_002418 OC(CCN1CCOCC1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N21 compound treatment 0.18 -0.00275 -0.08 0.184 -0.00181 -0.1 -0.1338 -0.9944 1688324 ChemDiv2_002419 Nc1nnnn1CC(=O)NC2(CCCCC2)C(=O)Nc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N22 compound treatment 0.19 0.00725 0.22 0.193 0.00719 0.42 0.4512 0.9575 1984591 ChemDiv2_002420 CC1(C)CCCC(C)(O1)C#CCN2CCCC(C2)c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N23 mock treatment 0.169 -0.0138 -0.42 0.179 -0.00681 -0.39 -0.5773 -0.9994 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 N24 mock treatment 0.175 -0.00775 -0.24 0.183 -0.00281 -0.16 -0.2834 -0.9825 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O01 compound treatment 0.184 0.00125 0.04 0.198 0.0122 0.7 0.5249 0.7446 1605562 ChemDiv2_002421 COC(NC(=O)c1ccccc1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O02 compound treatment 0.19 0.00725 0.22 0.183 -0.00281 -0.16 0.0428 0.1551 1031015 ChemDiv2_002422 CC(C)Cn1cc(C)c(=O)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O03 compound treatment 0.183 2.5E-4 0.01 0.187 0.00119 0.07 0.0539 0.7815 1984592 ChemDiv2_002423 CC(=O)NCCOc1ccc(C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O04 compound treatment 0.189 0.00625 0.19 0.181 -0.00481 -0.28 -0.0606 -0.1794 1984593 ChemDiv2_002424 Cc1nnnn1CC(=O)Nc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O05 compound treatment 0.193 0.0103 0.32 0.192 0.00619 0.36 0.4756 0.998 1984594 ChemDiv2_002425 CCCOc1ccc(cc1)C(C)(N)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O06 compound treatment 0.187 0.00425 0.13 0.189 0.00319 0.18 0.2226 0.9859 1024170 ChemDiv2_002426 C(CN1CCN(CC1)c2ccccc2)Oc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O07 compound treatment 0.191 0.00825 0.25 0.188 0.00219 0.13 0.2688 0.9482 1538338 ChemDiv2_002427 CN(c1ccccc1)C2(O)C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O08 compound treatment 0.182 -7.5E-4 -0.02 0.183 -0.00281 -0.16 -0.1312 -0.7995 1625180 ChemDiv2_002428 CS(=O)(=O)Nc1nnc(SCC(=O)Nc2ccccc2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O09 compound treatment 0.189 0.00625 0.19 0.187 0.00119 0.07 0.1844 0.9036 1427934 ChemDiv2_002429 CCCN(Cc1ccccc1)C(=O)c2ccc(cc2)N3C(=O)c4ccccc4C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O10 compound treatment 0.191 0.00825 0.25 0.195 0.00919 0.53 0.5546 0.943 1984595 ChemDiv2_002430 COCc1cc(C)c2c(N)c(C#N)sc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O11 compound treatment 0.186 0.00325 0.1 0.188 0.00219 0.13 0.16 0.9933 1118439 ChemDiv2_002431 Cc1nn(c2ccccc2)c3sc(cc13)C(=O)n4cccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O12 compound treatment 0.19 0.00725 0.22 0.188 0.00219 0.13 0.247 0.9638 1244047 ChemDiv2_002432 COc1ccc(CC(O)CN2CCCCC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O13 compound treatment 0.199 0.0163 0.5 0.195 0.00919 0.53 0.7286 0.9996 1171455 ChemDiv2_002433 Nc1c2C(=O)NC(=O)Cc2nn1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O14 compound treatment 0.19 0.00725 0.22 0.181 -0.00481 -0.28 -0.0389 -0.1091 1984596 ChemDiv2_002434 CCOC(=O)c1[nH]c2CCC/C(=N\O)/c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O15 compound treatment 0.179 -0.00375 -0.12 0.182 -0.00381 -0.22 -0.2373 -0.9545 1984597 ChemDiv2_002435 O=C(CSC1=NC(=O)C(C(=O)N1)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O16 compound treatment 0.196 0.0133 0.41 0.195 0.00919 0.53 0.6634 0.9915 1223783 ChemDiv2_002436 Cc1nc(N)sc1Cc2ccc(O)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O17 compound treatment 0.187 0.00425 0.13 0.187 0.00119 0.07 0.1409 0.9547 1951394 ChemDiv2_002437 O=C1c2ccccc2-c3c(sc(=O)n13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O18 compound treatment 0.189 0.00625 0.19 0.189 0.00319 0.18 0.2661 0.9998 1134714 ChemDiv2_002438 Nc1cc(ccc1F)c2nnn[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O19 compound treatment 0.179 -0.00375 -0.12 0.173 -0.0128 -0.74 -0.6048 -0.8076 1146087 ChemDiv2_002439 Oc1c(Br)cc(CN2CCCCC2)c3cccnc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O20 compound treatment 0.189 0.00625 0.19 0.189 0.00319 0.18 0.2661 0.9998 1044244 ChemDiv2_002440 C(NCc1cccs1)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O21 compound treatment 0.178 -0.00475 -0.15 0.18 -0.00581 -0.34 -0.3407 -0.9305 1984598 ChemDiv2_002441 CSc1nc(n[nH]1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O22 compound treatment 0.186 0.00325 0.1 0.189 0.00319 0.18 0.2009 0.9588 1244441 ChemDiv2_002442 O=C1N(CCc2nc[nH]n2)C(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O23 mock treatment 0.172 -0.0107 -0.33 0.175 -0.0108 -0.62 -0.6754 -0.9558 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 O24 mock treatment 0.18 -0.00275 -0.08 0.183 -0.00281 -0.16 -0.1747 -0.9537 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P01 compound treatment 0.25 0.0673 2.07 0.226 0.0402 2.32 3.1038 0.9983 1210474 ChemDiv2_002443 OC(=O)C1CN(CCOc2ccccc2)C(=O)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P02 compound treatment 0.202 0.0193 0.59 0.194 0.00819 0.47 0.753 0.9938 1545655 ChemDiv2_002444 Brc1ccc2oc(=O)c(cc2c1)c3cnc(CC#N)s3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P03 compound treatment 0.206 0.0233 0.72 0.208 0.0222 1.28 1.4118 0.962 1147773 ChemDiv2_002445 CC1CCCCN1S(=O)(=O)c2ccc(CCN)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P04 compound treatment 0.197 0.0143 0.44 0.196 0.0102 0.59 0.726 0.9895 1454113 ChemDiv2_002446 CCOc1ccc(cc1OCC)C(CN)CC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P05 compound treatment 0.201 0.0182 0.56 0.193 0.00719 0.42 0.6904 0.989 1573519 ChemDiv2_002447 C=CCSc1nn2c(=O)c3ccccc3nc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P06 compound treatment 0.205 0.0222 0.68 0.197 0.0112 0.65 0.9408 0.9996 1126477 ChemDiv2_002448 COc1ccc(NC(=O)C2(CCCCC2)N3C(CC3=O)c4ccc(OC(C)C)cc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P07 compound treatment 0.19 0.00725 0.22 0.196 0.0102 0.59 0.5737 0.9118 1634812 ChemDiv2_002449 CCOC(=O)c1ccc(CN)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P08 compound treatment 0.194 0.0113 0.35 0.191 0.00519 0.3 0.4565 0.9974 1984599 ChemDiv2_002450 CCOC1(OCC)N=C(N)C2(C#N)C1(C#N)C32CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P09 compound treatment 0.192 0.00925 0.28 0.197 0.0112 0.65 0.6581 0.9321 1386189 ChemDiv2_002451 CC1CN(Cc2ccccc2)CCC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P10 compound treatment 0.193 0.0103 0.32 0.188 0.00219 0.13 0.3122 0.9194 1348666 ChemDiv2_002452 NC1(CCC1)c2cccc(Cl)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P11 compound treatment 0.188 0.00525 0.16 0.19 0.00419 0.24 0.2852 0.9807 1255405 ChemDiv2_002453 COc1ccc(NC(=O)C2(CCCCC2)N(C)C(=O)c3ccc(cc3)n4cnnn4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P12 compound treatment 0.188 0.00525 0.16 0.192 0.00619 0.36 0.3669 0.9355 1446549 ChemDiv2_002454 CCN(Cc1c(C#N)c2ccccc2n1C)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P13 compound treatment 0.192 0.00925 0.28 0.191 0.00519 0.3 0.413 0.9997 1984600 ChemDiv2_002455 COC(=O)CSc1ccc(C#N)c(SCC(=O)OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P14 compound treatment 0.198 0.0153 0.47 0.2 0.0142 0.82 0.9111 0.9649 1984601 ChemDiv2_002456 OC(Cn1ccnc1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P15 compound treatment 0.192 0.00925 0.28 0.202 0.0162 0.93 0.8623 0.8823 3178 ChemDiv2_002457 CC(C)c1c(C)n(C)n(c2ccccc2)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P16 compound treatment 0.198 0.0153 0.47 0.189 0.00319 0.18 0.4618 0.9166 1984602 ChemDiv2_002458 NC#Cc1cnn(n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P17 compound treatment 0.186 0.00325 0.1 0.188 0.00219 0.13 0.16 0.9933 1671387 ChemDiv2_002459 CN(C)CCn1c(C)cc(=O)n(C)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P18 compound treatment 0.196 0.0133 0.41 0.202 0.0162 0.93 0.9493 0.9307 1984603 ChemDiv2_002460 Clc1ccc(NC(=O)OC2CS(=O)(=O)CC2N3CCCC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P19 compound treatment 0.199 0.0163 0.5 0.191 0.00519 0.3 0.5653 0.9701 1432642 ChemDiv2_002461 CC(=O)OC1CC(N(C(C1c2ccccc2)c3ccccc3)C(=O)C)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P20 compound treatment 0.194 0.0113 0.35 0.202 0.0162 0.93 0.9058 0.9086 1984604 ChemDiv2_002462 COc1ccc(cc1)C2Nc3nc4ccccc4n3C(=C2C(=O)Nc5ccccc5)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P21 compound treatment 0.192 0.00925 0.28 0.189 0.00319 0.18 0.3313 0.9778 1227021 ChemDiv2_002463 COc1ccc(NC(=O)C2(CCCCC2)N(Cc3ccccc3)C(=O)Cn4nnnc4N)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P22 compound treatment 0.192 0.00925 0.28 0.19 0.00419 0.24 0.3722 0.9967 1984605 ChemDiv2_002464 CC1(C)CC(=O)C2=C(C1)C(c3cccnc3)c4c(N2)[nH]c(=O)[nH]c4=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P23 mock treatment 0.194 0.0113 0.35 0.188 0.00219 0.13 0.334 0.9068 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1375 P24 mock treatment 0.184 0.00125 0.04 0.198 0.0122 0.7 0.5249 0.7446 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A01 compound treatment 0.219 0.0303 0.93 0.206 0.0155 0.89 1.291 0.9998 1984606 ChemDiv2_002465 CCOc1cc(NC(=O)c2ccco2)c(C#N)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A02 compound treatment 0.207 0.0183 0.56 0.197 0.00647 0.37 0.6624 0.9801 1984607 ChemDiv2_002466 CC(=O)OC(CN1CCCC1)C(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A03 compound treatment 0.192 0.00331 0.1 0.195 0.00447 0.26 0.2545 0.9173 1984608 ChemDiv2_002467 COC(=O)c1oc2ccc(Br)cc2c1NC(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A04 compound treatment 0.207 0.0183 0.56 0.199 0.00847 0.49 0.7441 0.9975 1984609 ChemDiv2_002468 Cc1cc([nH]n1)c2ccccc2N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A05 compound treatment 0.185 -0.00369 -0.11 0.193 0.00247 0.14 0.0206 0.1133 1984610 ChemDiv2_002469 CC(=O)OC(Cn1cccn1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A06 compound treatment 0.17 -0.0187 -0.57 0.179 -0.0115 -0.67 -0.8774 -0.9973 1984611 ChemDiv2_002470 CC1Cn2c(nnc2S1)c3ccccc3O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A07 compound treatment 0.195 0.00631 0.19 0.203 0.0125 0.72 0.6465 0.8668 1984612 ChemDiv2_002471 O=c1[nH]c(nc2n(Cc3ccccc3)c(=S)sc12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A08 compound treatment 0.194 0.00531 0.16 0.191 4.69E-4 0.03 0.1347 0.8132 1984613 ChemDiv2_002472 COc1cc(nc2ccccc12)C(=O)NC3CCN(C)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A09 compound treatment 0.189 3.12E-4 0.01 0.19 -5.31E-4 -0.03 -0.0149 -0.4634 1984614 ChemDiv2_002473 CNC(=O)CCC(=O)C1=C(CC(C)(C)CC1=O)NC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A10 compound treatment 0.203 0.0143 0.44 0.188 -0.00253 -0.15 0.2079 0.4482 1984615 ChemDiv2_002474 CC(=O)n1cc(C2OC(=O)C(C)(C)C(=O)C2(C)C)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A11 compound treatment 0.184 -0.00469 -0.14 0.183 -0.00753 -0.44 -0.4095 -0.8936 1984616 ChemDiv2_002475 Cc1c(C)c2c(O)n(nc2[nH]c1=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A12 compound treatment 0.191 0.00231 0.07 0.204 0.0135 0.78 0.6004 0.7685 1984617 ChemDiv2_002476 Cc1c(c(=O)n(C)c(=O)n1C)S(=O)(=O)NCc2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A13 compound treatment 0.193 0.00431 0.13 0.207 0.0165 0.95 0.7664 0.798 1984618 ChemDiv2_002477 Cc1cc(c(C)s1)S(=O)(=O)Nc2cccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A14 compound treatment 0.204 0.0153 0.47 0.201 0.0105 0.6 0.7606 0.9924 1984619 ChemDiv2_002478 OC1(CCCCC1)C#CCN2CCCC[C@H]2c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A15 compound treatment 0.192 0.00331 0.1 0.195 0.00447 0.26 0.2545 0.9173 1984620 ChemDiv2_002479 Cc1nn(C(=O)c2ccoc2C)c(N)c1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A16 compound treatment 0.192 0.00331 0.1 0.193 0.00247 0.14 0.1729 0.9864 1984621 ChemDiv2_002480 CC(C)c1ccc2CC(C)(C)NC(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A17 compound treatment 0.194 0.00531 0.16 0.201 0.0105 0.6 0.5431 0.8671 1984622 ChemDiv2_002481 CC(NC(=O)c1ccc(Cl)cc1)C(=O)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A18 compound treatment 0.198 0.00931 0.29 0.192 0.00147 0.08 0.2625 0.8788 1984623 ChemDiv2_002482 c1ccn(c1)c2nonc2c3nnc(o3)c4nonc4n5cccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A19 compound treatment 0.195 0.00631 0.19 0.196 0.00547 0.32 0.3606 0.9727 1984624 ChemDiv2_002483 CCOc1ccc2NC(C)(C)CC(C)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A20 compound treatment 0.196 0.00731 0.22 0.198 0.00747 0.43 0.4641 0.9539 1984625 ChemDiv2_002484 COc1ccc(F)cc1S(=O)(=O)NC(Cc2ccccc2)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A21 compound treatment 0.187 -0.00169 -0.05 0.19 -5.31E-4 -0.03 -0.0584 -0.9686 1984626 ChemDiv2_002485 Nc1cccc(CCc2cccnc2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A22 compound treatment 0.184 -0.00469 -0.14 0.188 -0.00253 -0.15 -0.2053 -1.0 1984627 ChemDiv2_002486 Fc1ccc(CSc2nsc(NC(=O)c3cccs3)n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A23 mock treatment 0.19 0.00131 0.04 0.191 4.69E-4 0.03 0.0477 0.9811 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 A24 mock treatment 0.234 0.0453 1.39 0.217 0.0265 1.53 2.0664 0.9989 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B01 compound treatment 0.186 -0.00269 -0.08 0.194 0.00347 0.2 0.0832 0.384 1984628 ChemDiv2_002487 CCOc1cc2CNC(c3cccn3-c2cc1OCC)c4ccccc4O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B02 compound treatment 0.191 0.00231 0.07 0.191 4.69E-4 0.03 0.0694 0.9124 1984629 ChemDiv2_002488 CCC(C)(N(Cc1ccco1)C(=O)Cc2cccs2)C(=O)NC3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B03 compound treatment 0.198 0.00931 0.29 0.201 0.0105 0.6 0.6301 0.9417 1984630 ChemDiv2_002489 Cc1cc(Cc2ccccc2)c(C)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B04 compound treatment 0.196 0.00731 0.22 0.197 0.00647 0.37 0.4232 0.9705 1984631 ChemDiv2_002490 O=C(Cc1c[nH]c2ccccc12)NC3(CCCCC3)C(=O)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B05 compound treatment 0.193 0.00431 0.13 0.194 0.00347 0.2 0.2355 0.9799 1984632 ChemDiv2_002491 CCOc1ccc(C)cc1n2nc3ccccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B06 compound treatment 0.189 3.12E-4 0.01 0.192 0.00147 0.08 0.0668 0.7822 1984633 ChemDiv2_002492 CC1CC(C(O)c2ccccn2)C(=O)C(C1)C(O)c3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B07 compound treatment 0.193 0.00431 0.13 0.194 0.00347 0.2 0.2355 0.9799 1984634 ChemDiv2_002493 O=C(Nc1ccc2OC3(CCCC3)Oc2c1)C4CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B08 compound treatment 0.193 0.00431 0.13 0.195 0.00447 0.26 0.2763 0.9521 1984635 ChemDiv2_002494 CC(C)C(NC(=O)C1CCCCC1)C(=O)Nc2ccccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B09 compound treatment 0.196 0.00731 0.22 0.196 0.00547 0.32 0.3824 0.9861 1984636 ChemDiv2_002495 CN1C(=O)OC(C)(CCc2ccccc2)C1(C)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B10 compound treatment 0.19 0.00131 0.04 0.195 0.00447 0.26 0.2111 0.8079 1984637 ChemDiv2_002496 CCOc1ccccc1NC(=O)C(CC(C)C)NC(=O)C2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B11 compound treatment 0.204 0.0153 0.47 0.2 0.00947 0.55 0.7197 0.9972 1984638 ChemDiv2_002497 O=C1CC(C=C1Nc2ccccc2)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B12 compound treatment 0.189 3.12E-4 0.01 0.191 4.69E-4 0.03 0.0259 0.9029 1984639 ChemDiv2_002498 CC1CCC(CC1)C(=O)N2CCCC2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B13 compound treatment 0.187 -0.00169 -0.05 0.196 0.00547 0.32 0.1867 0.5831 1984640 ChemDiv2_002499 COC(=O)Nc1ccc2C(=O)NC(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B14 compound treatment 0.196 0.00731 0.22 0.196 0.00547 0.32 0.3824 0.9861 1984641 ChemDiv2_002500 Clc1ccc2oc3c(=O)n(c4ccccc4)c(=O)[nH]c3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B15 compound treatment 0.188 -6.88E-4 -0.02 0.189 -0.00153 -0.09 -0.0775 -0.8521 1984642 ChemDiv2_002501 CCCCN(CC)C(=O)c1n[nH]c(=O)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B16 compound treatment 0.213 0.0243 0.75 0.213 0.0225 1.3 1.4464 0.9657 1984643 ChemDiv2_002502 NC1=C(C#N)C(Nc2nc3ccccc3n12)c4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B17 compound treatment 0.203 0.0143 0.44 0.217 0.0265 1.53 1.3923 0.8751 1984644 ChemDiv2_002503 CCN(CC)c1nc2cc(OC)ccc2cc1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B18 compound treatment 0.19 0.00131 0.04 0.192 0.00147 0.08 0.0885 0.9423 1984645 ChemDiv2_002504 CSc1nc2CC(C)Sc2c(=O)n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B19 compound treatment 0.183 -0.00569 -0.17 0.179 -0.0115 -0.67 -0.5946 -0.8635 1984646 ChemDiv2_002505 CN(C(C(=O)Nc1ccc2OCCOc2c1)c3ccc(C)cc3)C(=O)Cc4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B20 compound treatment 0.192 0.00331 0.1 0.187 -0.00353 -0.2 -0.0722 -0.3166 1984647 ChemDiv2_002506 CCOC(=O)C1CCCC(C)N1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B21 compound treatment 0.214 0.0253 0.78 0.205 0.0145 0.84 1.1414 0.9994 1984648 ChemDiv2_002507 COc1ccc(NC(=O)C(N(Cc2ccco2)C(=O)Cc3cccs3)c4ccccc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B22 compound treatment 0.188 -6.88E-4 -0.02 0.19 -5.31E-4 -0.03 -0.0366 -0.9835 1984649 ChemDiv2_002508 Cc1ccc(N)cc1CN2CCCC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B23 mock treatment 0.192 0.00331 0.1 0.196 0.00547 0.32 0.2954 0.89 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 B24 mock treatment 0.187 -0.00169 -0.05 0.199 0.00847 0.49 0.3092 0.6286 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C01 compound treatment 0.187 -0.00169 -0.05 0.186 -0.00453 -0.26 -0.2218 -0.8311 1984650 ChemDiv2_002509 Cc1cc(c(C)s1)S(=O)(=O)NCCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C02 compound treatment 0.18 -0.00869 -0.27 0.183 -0.00753 -0.44 -0.4965 -0.9726 1984651 ChemDiv2_002510 CCOc1cc2CNC(c3cccn3-c2cc1OCC)c4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C03 compound treatment 0.175 -0.0137 -0.42 0.187 -0.00353 -0.2 -0.4419 -0.9447 1984652 ChemDiv2_002511 COC(=O)c1oc2ccc(OC)cc2c1NC(=O)CCCN3C(=O)c4ccccc4C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C04 compound treatment 0.183 -0.00569 -0.17 0.188 -0.00253 -0.15 -0.2271 -0.996 1984653 ChemDiv2_002512 COC(=O)Nc1ccc2ncn(C)c(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C05 compound treatment 0.184 -0.00469 -0.14 0.188 -0.00253 -0.15 -0.2053 -1.0 1984654 ChemDiv2_002513 NC1=NC1C(=O)Nc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C06 compound treatment 0.179 -0.00969 -0.3 0.175 -0.0155 -0.9 -0.845 -0.8939 1087592 ChemDiv2_002514 CCOc1ccc2nnnn2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C07 compound treatment 0.181 -0.00769 -0.24 0.182 -0.00853 -0.49 -0.5156 -0.9434 1984655 ChemDiv2_002515 COc1ccc(cc1)c2nc3n(c4ccccc4)c(=S)sc3c(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C08 compound treatment 0.172 -0.0167 -0.51 0.175 -0.0155 -0.9 -0.9972 -0.9649 1984656 ChemDiv2_002516 O=C1CCCC2=C1C(c3cccnc3)c4c(N2)ccc5ncccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C09 compound treatment 0.164 -0.0247 -0.76 0.17 -0.0205 -1.19 -1.3754 -0.9768 1984657 ChemDiv2_002517 COc1ccc(cc1)C(=O)c2coc3ccc(O)c(CN4CCCCC4)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C10 compound treatment 0.207 0.0183 0.56 0.193 0.00247 0.14 0.4991 0.859 1954071 ChemDiv2_002518 Nc1oc(c2ccco2)c(c1C#N)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C11 compound treatment 0.116 -0.0727 -2.24 0.115 -0.0755 -4.36 -4.6656 -0.9518 1984658 ChemDiv2_002519 Oc1n(nc2[nH]c(=O)cc(c3ccccc3)c12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C12 compound treatment 0.18 -0.00869 -0.27 0.182 -0.00853 -0.49 -0.5374 -0.9587 1984659 ChemDiv2_002520 COC(=O)C1C(CC(=CC1=O)Nc2ccc(F)cc2F)c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C13 compound treatment 0.176 -0.0127 -0.39 0.186 -0.00453 -0.26 -0.461 -0.9811 1226878 ChemDiv2_002521 OCCOc1nnnn1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C14 compound treatment 0.177 -0.0117 -0.36 0.177 -0.0135 -0.78 -0.8068 -0.9379 1984660 ChemDiv2_002522 Cn1c(=O)n(C)c2cc(CN3C(=O)OC(C)(C)C3(C)O)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C15 compound treatment 0.127 -0.0617 -1.9 0.147 -0.0435 -2.51 -3.1194 -0.9904 1984661 ChemDiv2_002523 COc1ccc(NC(=O)c2cccnc2Nc3ccc(OC)cc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C16 compound treatment 0.18 -0.00869 -0.27 0.183 -0.00753 -0.44 -0.4965 -0.9726 1984662 ChemDiv2_002524 COc1ccc(cc1OC)C2(CCCC2)C(=O)NC(C)(C)CO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C17 compound treatment 0.18 -0.00869 -0.27 0.178 -0.0125 -0.72 -0.7007 -0.9082 1984663 ChemDiv2_002525 CC(NC(=O)c1cccs1)C(=O)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C18 compound treatment 0.181 -0.00769 -0.24 0.181 -0.00953 -0.55 -0.5565 -0.9288 1984664 ChemDiv2_002526 Clc1ccccc1CS(=O)(=O)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C19 compound treatment 0.189 3.12E-4 0.01 0.186 -0.00453 -0.26 -0.1783 -0.6807 1984665 ChemDiv2_002527 Nc1nc(C2CC2)c(Sc3sc(N)nc3C4CC4)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C20 compound treatment 0.186 -0.00269 -0.08 0.182 -0.00853 -0.49 -0.4069 -0.8143 1984666 ChemDiv2_002528 O=C(NCCOc1ccc2ccccc2c1)c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C21 compound treatment 0.178 -0.0107 -0.33 0.179 -0.0115 -0.67 -0.7034 -0.947 1984667 ChemDiv2_002529 CC1C(C)C(=O)CCN1CCO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C22 compound treatment 0.183 -0.00569 -0.17 0.178 -0.0125 -0.72 -0.6355 -0.8534 1984668 ChemDiv2_002530 CC1C(C)N(Cc2ccccc2)CCC1OC(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C23 mock treatment 0.178 -0.0107 -0.33 0.181 -0.00953 -0.55 -0.6217 -0.9696 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 C24 mock treatment 0.185 -0.00369 -0.11 0.183 -0.00753 -0.44 -0.3878 -0.8626 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D01 compound treatment 0.206 0.0173 0.53 0.202 0.0115 0.66 0.8449 0.9941 1984669 ChemDiv2_002531 Cc1cc2ncn(C3CC(=O)N(C3=O)c4ccccc4Cl)c2cc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D02 compound treatment 0.186 -0.00269 -0.08 0.188 -0.00253 -0.15 -0.1618 -0.9635 1984670 ChemDiv2_002532 CCC(C)(N(Cc1cccs1)C(=O)c2ccccn2)C(=O)NC3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D03 compound treatment 0.182 -0.00669 -0.21 0.186 -0.00453 -0.26 -0.3305 -0.9929 1984671 ChemDiv2_002533 CC1C(C)C(=O)CCN1CCCO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D04 compound treatment 0.19 0.00131 0.04 0.182 -0.00853 -0.49 -0.3199 -0.647 1984672 ChemDiv2_002534 CC(=O)N(c1ccc(C)cc1)C2(CCCCC2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D05 compound treatment 0.188 -6.88E-4 -0.02 0.176 -0.0145 -0.84 -0.6084 -0.7247 1984673 ChemDiv2_002535 Cc1ccc(cc1)S(=O)(=O)N2C(CCC2=O)C(=O)NCCOc3ccccc3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D06 compound treatment 0.187 -0.00169 -0.05 0.193 0.00247 0.14 0.0641 0.4226 1984674 ChemDiv2_002536 O=C1C(C(NC(C1c2ccccc2)c3cccnc3)c4cccnc4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D07 compound treatment 0.191 0.00231 0.07 0.193 0.00247 0.14 0.1511 0.9484 1984675 ChemDiv2_002537 CCOc1ccc(cc1S(=O)(=O)NCc2ccccc2)n3cnnn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D08 compound treatment 0.2 0.0113 0.35 0.203 0.0125 0.72 0.7553 0.9443 1984676 ChemDiv2_002538 CC(C)C(NC(=O)C1CCCCC1)C(=O)Nc2ccncc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D09 compound treatment 0.201 0.0123 0.38 0.204 0.0135 0.78 0.8178 0.9453 1984677 ChemDiv2_002539 CSCCC1C(=C(N)Oc2[nH]nc(c3cccs3)c12)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D10 compound treatment 0.189 3.12E-4 0.01 0.19 -5.31E-4 -0.03 -0.0149 -0.4634 1984678 ChemDiv2_002540 O=C(CNC(=O)C1CCCCC1)NCc2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D11 compound treatment 0.204 0.0153 0.47 0.202 0.0115 0.66 0.8014 0.986 1984679 ChemDiv2_002541 CCCCC(C(=O)O)n1cccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D12 compound treatment 0.186 -0.00269 -0.08 0.187 -0.00353 -0.2 -0.2027 -0.9209 1984680 ChemDiv2_002542 CCCCC1CCC(CC1)C(=O)NC(C(C)C)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D13 compound treatment 0.187 -0.00169 -0.05 0.2 0.00947 0.55 0.35 0.6371 1984681 ChemDiv2_002543 Cn1c(CN2CCC(CC2)C(=O)N)c(C#N)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D14 compound treatment 0.164 -0.0247 -0.76 0.165 -0.0255 -1.47 -1.5796 -0.9524 1984682 ChemDiv2_002544 CCOC(=O)c1ccc(cc1)n2c(=S)sc3c(=O)[nH]c(C)nc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D15 compound treatment 0.183 -0.00569 -0.17 0.184 -0.00653 -0.38 -0.3904 -0.9389 1984683 ChemDiv2_002545 COc1ccc(cc1)C2C(CCC(=O)N2c3ccc(OC)cc3)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D16 compound treatment 0.152 -0.0367 -1.13 0.162 -0.0285 -1.65 -1.9631 -0.9829 1984684 ChemDiv2_002546 O=C(Cc1ccc(cc1)n2c(=O)[nH]c3ccsc3c2=O)Nc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D17 compound treatment 0.181 -0.00769 -0.24 0.183 -0.00753 -0.44 -0.4748 -0.9589 1984685 ChemDiv2_002547 COc1ccc2cc(C#N)c(NC(C)C)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D18 compound treatment 0.185 -0.00369 -0.11 0.187 -0.00353 -0.2 -0.2244 -0.9616 1984686 ChemDiv2_002548 CCSc1nc2CC(C)Sc2c(=O)n1CC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D19 compound treatment 0.186 -0.00269 -0.08 0.188 -0.00253 -0.15 -0.1618 -0.9635 1984687 ChemDiv2_002549 CN(C(C(=O)Nc1ccc2OCCOc2c1)c3ccccc3)C(=O)c4ccccc4F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D20 compound treatment 0.187 -0.00169 -0.05 0.191 4.69E-4 0.03 -0.0176 -0.2999 1984688 ChemDiv2_002550 Cc1ccc2nsnc2c1N(S(=O)(=O)C)S(=O)(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D21 compound treatment 0.179 -0.00969 -0.3 0.177 -0.0135 -0.78 -0.7633 -0.9126 1984689 ChemDiv2_002551 CN(C(=O)Cc1cccs1)C2(CCCCC2)C(=O)Nc3c(C)cccc3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D22 compound treatment 0.181 -0.00769 -0.24 0.184 -0.00653 -0.38 -0.4339 -0.9747 1984690 ChemDiv2_002552 Oc1nc2ccc(cc2nc1O)C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D23 mock treatment 0.183 -0.00569 -0.17 0.182 -0.00853 -0.49 -0.4721 -0.9029 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 D24 mock treatment 0.185 -0.00369 -0.11 0.187 -0.00353 -0.2 -0.2244 -0.9616 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E01 compound treatment 0.192 0.00331 0.1 0.193 0.00247 0.14 0.1729 0.9864 1984691 ChemDiv2_002553 CCOC(=O)c1ccc(CNC(=O)CSc2nnnn2c3ccc(Cl)cc3)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E02 compound treatment 0.19 0.00131 0.04 0.191 4.69E-4 0.03 0.0477 0.9811 1984692 ChemDiv2_002554 Cc1nn(C(=O)c2cccc(Cl)c2)c(N)c1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E03 compound treatment 0.192 0.00331 0.1 0.196 0.00547 0.32 0.2954 0.89 1984693 ChemDiv2_002555 Fc1ccc(NC(=O)C2(CCOCC2)c3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E04 compound treatment 0.208 0.0193 0.59 0.215 0.0245 1.41 1.4193 0.9258 1984694 ChemDiv2_002556 Clc1ccc2oc(NS(=O)(=O)Cc3ccccc3Cl)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E05 compound treatment 0.206 0.0173 0.53 0.186 -0.00453 -0.26 0.1914 0.3227 1984695 ChemDiv2_002557 Oc1ccccc1c2nnc(COc3ccccc3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E06 compound treatment 0.191 0.00231 0.07 0.192 0.00147 0.08 0.1103 0.9962 1984696 ChemDiv2_002558 Cc1nc2cccc(C(=O)NCc3ccccc3)c2o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E07 compound treatment 0.187 -0.00169 -0.05 0.194 0.00347 0.2 0.105 0.5072 1984697 ChemDiv2_002559 Cc1cn(nc1O)c2ccc(Br)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E08 compound treatment 0.217 0.0283 0.87 0.231 0.0405 2.34 2.2685 0.9095 1984698 ChemDiv2_002560 Cc1ccc(Nc2nc(cs2)C3CC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E09 compound treatment 0.188 -6.88E-4 -0.02 0.191 4.69E-4 0.03 0.0042 0.1221 1984699 ChemDiv2_002561 CC1Cn2c(nnc2S1)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E10 compound treatment 0.188 -6.88E-4 -0.02 0.197 0.00647 0.37 0.2492 0.666 1984700 ChemDiv2_002562 Cc1nccn1CCCN2C(=O)OC(C)(C)C2(C)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E11 compound treatment 0.181 -0.00769 -0.24 0.172 -0.0185 -1.07 -0.924 -0.843 1984701 ChemDiv2_002563 Cc1nn(c2CCc3cnc(N)nc3-c12)c4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E12 compound treatment 0.188 -6.88E-4 -0.02 0.191 4.69E-4 0.03 0.0042 0.1221 1984702 ChemDiv2_002564 O=C1CCCC(=C1)Nc2sc3CCCCc3c2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E13 compound treatment 0.19 0.00131 0.04 0.197 0.00647 0.37 0.2927 0.779 1984703 ChemDiv2_002565 CC(C)N(Cc1nccn1C)S(=O)(=O)c2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E14 compound treatment 0.186 -0.00269 -0.08 0.184 -0.00653 -0.38 -0.3252 -0.8421 1984704 ChemDiv2_002566 Cc1ccc(OCCN2C(=O)OC(C)(C)C2(C)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E15 compound treatment 0.191 0.00231 0.07 0.191 4.69E-4 0.03 0.0694 0.9124 1984705 ChemDiv2_002567 COC(=O)CCC(=O)C1=C(N)CC(C)(C)CC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E16 compound treatment 0.192 0.00331 0.1 0.184 -0.00653 -0.38 -0.1947 -0.4983 1984706 ChemDiv2_002568 COc1ccc(cc1)C(=O)N[C@H]2COC(C)(C)O[C@H]2c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E17 compound treatment 0.183 -0.00569 -0.17 0.181 -0.00953 -0.55 -0.513 -0.888 1984707 ChemDiv2_002569 CC(NC(=O)c1cccnc1)C(=O)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E18 compound treatment 0.193 0.00431 0.13 0.189 -0.00153 -0.09 0.0312 0.196 1984708 ChemDiv2_002570 Cn1c(=S)sc2c(=O)[nH]c(nc12)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E19 compound treatment 0.189 3.12E-4 0.01 0.18 -0.0105 -0.61 -0.4233 -0.6958 1774296 ChemDiv2_002571 OC1CCN(C2CCCCC12)C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E20 compound treatment 0.19 0.00131 0.04 0.183 -0.00753 -0.44 -0.279 -0.6387 1984709 ChemDiv2_002572 Clc1ccc(CCNC(=O)C2CCCO2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E21 compound treatment 0.192 0.00331 0.1 0.187 -0.00353 -0.2 -0.0722 -0.3166 1001259 ChemDiv2_002573 CC(C)(N)Cc1ccc(Cl)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E22 compound treatment 0.187 -0.00169 -0.05 0.189 -0.00153 -0.09 -0.0992 -0.9677 1984710 ChemDiv2_002574 COCCN1CCC(OC(=O)C)C(C)C1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E23 mock treatment 0.18 -0.00869 -0.27 0.185 -0.00553 -0.32 -0.4148 -0.996 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 E24 mock treatment 0.188 -6.88E-4 -0.02 0.193 0.00247 0.14 0.0859 0.5957 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F01 compound treatment 0.201 0.0123 0.38 0.193 0.00247 0.14 0.3686 0.9109 1984711 ChemDiv2_002575 COC(=O)c1ccc(COc2ccc(cc2)c3nnn(CC(=O)NC(C)(C)C)n3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F02 compound treatment 0.195 0.00631 0.19 0.195 0.00447 0.26 0.3198 0.9901 1984712 ChemDiv2_002576 CCC(C)(N(C(=O)C)c1ccccc1)C(=O)NC2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F03 compound treatment 0.192 0.00331 0.1 0.19 -5.31E-4 -0.03 0.0503 0.4731 1984713 ChemDiv2_002577 OC(=O)c1cccc(c1)N2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F04 compound treatment 0.189 3.12E-4 0.01 0.188 -0.00253 -0.15 -0.0966 -0.6592 1430912 ChemDiv2_002578 CN1CCc2c(C1)c3cc(C)ccc3n2CCC#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F05 compound treatment 0.2 0.0113 0.35 0.199 0.00847 0.49 0.5919 0.9861 1984714 ChemDiv2_002579 O=C1CCCN1c2ccc(cc2)S(=O)(=O)Nc3ccc(CC#N)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F06 compound treatment 0.198 0.00931 0.29 0.195 0.00447 0.26 0.385 0.9987 1984715 ChemDiv2_002580 CC(C)C(NC(=O)C1CCCCC1)C(=O)Nc2ccc(F)c(Cl)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F07 compound treatment 0.187 -0.00169 -0.05 0.193 0.00247 0.14 0.0641 0.4226 1984716 ChemDiv2_002581 CCOc1ccc(cc1S(=O)(=O)N2CCCCC2)n3cnnn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F08 compound treatment 0.204 0.0153 0.47 0.206 0.0155 0.89 0.9648 0.9552 1984717 ChemDiv2_002582 CC(C)C(NC(=O)C1CCCCC1)C(=O)NCc2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F09 compound treatment 0.184 -0.00469 -0.14 0.18 -0.0105 -0.61 -0.5321 -0.8511 1984718 ChemDiv2_002583 CCN(CC)C(=O)c1scc2OCCOc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F10 compound treatment 0.194 0.00531 0.16 0.197 0.00647 0.37 0.3797 0.9312 1984719 ChemDiv2_002584 O=C(CNC(=O)C1CCCCC1)N2CCC(CC2)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F11 compound treatment 0.176 -0.0127 -0.39 0.174 -0.0165 -0.95 -0.9511 -0.922 1984720 ChemDiv2_002585 Cc1cc2COC(=O)c2c(SCC(=O)c3ccccc3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F12 compound treatment 0.178 -0.0107 -0.33 0.176 -0.0145 -0.84 -0.8259 -0.9163 1984721 ChemDiv2_002586 O=C(c1ccccc1)c2c[nH]c3cc4OCOc4cc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F13 compound treatment 0.193 0.00431 0.13 0.199 0.00847 0.49 0.4397 0.8675 1984722 ChemDiv2_002587 CCOC(=O)c1oc2ccccc2c1CN3CCC(CC3)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F14 compound treatment 0.182 -0.00669 -0.21 0.183 -0.00753 -0.44 -0.453 -0.9415 1984723 ChemDiv2_002588 Cn1c(=O)c2sccc2n3c(CCCC(=O)NCc4ccc(F)cc4)nnc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F15 compound treatment 0.187 -0.00169 -0.05 0.185 -0.00553 -0.32 -0.2626 -0.8113 1774528 ChemDiv2_002589 OC(=O)Cc1n[nH]c(=O)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F16 compound treatment 0.189 3.12E-4 0.01 0.189 -0.00153 -0.09 -0.0557 -0.6266 1984724 ChemDiv2_002590 O=S(=O)(c1cccs1)n2cccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F17 compound treatment 0.173 -0.0157 -0.48 0.175 -0.0155 -0.9 -0.9755 -0.9577 1984725 ChemDiv2_002591 CN1C(=O)C2C=C(SC2c3ccccc13)C(=O)NCCN4CCC(Cc5ccccc5)CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F18 compound treatment 0.193 0.00431 0.13 0.188 -0.00253 -0.15 -0.0096 -0.0486 1984726 ChemDiv2_002592 CCSc1nc2CC(C)Sc2c(=O)n1Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F19 compound treatment 0.19 0.00131 0.04 0.187 -0.00353 -0.2 -0.1157 -0.5564 1984727 ChemDiv2_002593 CCC(C)(N(C(=O)C)c1ccc(cc1)C(=O)N)C(=O)Nc2ccc3OCCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F20 compound treatment 0.194 0.00531 0.16 0.194 0.00347 0.2 0.2572 0.9949 1984728 ChemDiv2_002594 CS(=O)(=O)Nc1cccc2nsnc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F21 compound treatment 0.191 0.00231 0.07 0.188 -0.00253 -0.15 -0.0531 -0.3266 1984729 ChemDiv2_002595 CCC(C)(N(Cc1ccco1)C(=O)c2ccccn2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F22 compound treatment 0.221 0.0323 0.99 0.225 0.0345 1.99 2.1105 0.9485 1984730 ChemDiv2_002596 COc1ccc(cc1)c2cc3Sc4ccccc4Nc3nn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F23 mock treatment 0.188 -6.88E-4 -0.02 0.193 0.00247 0.14 0.0859 0.5957 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 F24 mock treatment 0.191 0.00231 0.07 0.187 -0.00353 -0.2 -0.0939 -0.4349 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G01 compound treatment 0.19 0.00131 0.04 0.2 0.00947 0.55 0.4153 0.7572 1984731 ChemDiv2_002597 COc1cc(OC)cc(c1)C(=O)n2nc(C)c(c2N)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G02 compound treatment 0.187 -0.00169 -0.05 0.182 -0.00853 -0.49 -0.3851 -0.7773 1984732 ChemDiv2_002598 CC1CCCCN1C(=O)c2ccc(N)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G03 compound treatment 0.187 -0.00169 -0.05 0.186 -0.00453 -0.26 -0.2218 -0.8311 1984733 ChemDiv2_002599 CN(C)c1nc(N)nc(n1)N(c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G04 compound treatment 0.189 3.12E-4 0.01 0.191 4.69E-4 0.03 0.0259 0.9029 1984734 ChemDiv2_002600 O=C(Cc1cccc2ccccc12)Nc3cccc(c3)C(=O)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G05 compound treatment 0.183 -0.00569 -0.17 0.173 -0.0175 -1.01 -0.8397 -0.8172 1984735 ChemDiv2_002601 OCC(CO)OC(CO)n1cnc2c(=O)[nH]c(NC(=O)c3ccccc3)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G06 compound treatment 0.19 0.00131 0.04 0.184 -0.00653 -0.38 -0.2382 -0.6279 1984736 ChemDiv2_002602 Cc1nc2cccc(C(=O)N3CCCCCC3)c2o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G07 compound treatment 0.202 0.0133 0.41 0.197 0.00647 0.37 0.5537 0.999 1984737 ChemDiv2_002603 Cc1cc(C(=O)N2CCNCC2)c(o1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G08 compound treatment 0.204 0.0153 0.47 0.211 0.0205 1.18 1.169 0.9186 1984738 ChemDiv2_002604 Clc1ccc(Nc2nc(cs2)C3CC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G09 compound treatment 0.253 0.0643 1.98 0.243 0.0525 3.03 3.5415 0.9786 1984739 ChemDiv2_002605 COC(=O)COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c3ccc(OC)cc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G10 compound treatment 0.181 -0.00769 -0.24 0.182 -0.00853 -0.49 -0.5156 -0.9434 1984740 ChemDiv2_002606 COc1nc([nH]c(=O)n1)N2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G11 compound treatment 0.187 -0.00169 -0.05 0.183 -0.00753 -0.44 -0.3443 -0.7859 1984741 ChemDiv2_002607 Cc1nn(c2CCc3cnc(nc3-c12)c4ccc(Cl)cc4)c5ccccn5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G12 compound treatment 0.185 -0.00369 -0.11 0.186 -0.00453 -0.26 -0.2653 -0.93 1984742 ChemDiv2_002608 O=C1CC(CN1)c2ccc(cc2)S(=O)(=O)NCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G13 compound treatment 0.186 -0.00269 -0.08 0.193 0.00247 0.14 0.0424 0.2572 1984743 ChemDiv2_002609 O=C(Cc1nnc[nH]1)NCCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G14 compound treatment 0.181 -0.00769 -0.24 0.184 -0.00653 -0.38 -0.4339 -0.9747 1984744 ChemDiv2_002610 CCOc1ccc(CCNC(=O)C2CC(=CCC2C(=O)O)C)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G15 compound treatment 0.189 3.12E-4 0.01 0.185 -0.00553 -0.32 -0.2191 -0.6855 1984745 ChemDiv2_002611 CC(C)Oc1nnnn1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G16 compound treatment 0.188 -6.88E-4 -0.02 0.182 -0.00853 -0.49 -0.3634 -0.7368 1984746 ChemDiv2_002612 O=C1CC(CN1S(=O)(=O)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G17 compound treatment 0.189 3.12E-4 0.01 0.189 -0.00153 -0.09 -0.0557 -0.6266 1984747 ChemDiv2_002613 COc1cccc(c1)N2C(=O)c3ccncc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G18 compound treatment 0.179 -0.00969 -0.3 0.171 -0.0195 -1.13 -1.0084 -0.8642 1984748 ChemDiv2_002614 CCc1nc(O)c2sc(=S)n(c3ccccc3)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G19 compound treatment 0.19 0.00131 0.04 0.191 4.69E-4 0.03 0.0477 0.9811 1984749 ChemDiv2_002615 CC(=O)N1CCC(O)C2CCCCC21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G20 compound treatment 0.19 0.00131 0.04 0.196 0.00547 0.32 0.2519 0.791 1984750 ChemDiv2_002616 COC(=O)c1cc2ccccc2c(CN3C(=O)c4ccccc4C3=O)c1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G21 compound treatment 0.184 -0.00469 -0.14 0.182 -0.00853 -0.49 -0.4504 -0.8772 1984751 ChemDiv2_002617 CCOC(=O)N1CCCC1C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G22 compound treatment 0.188 -6.88E-4 -0.02 0.18 -0.0105 -0.61 -0.4451 -0.7312 1984752 ChemDiv2_002618 CC1C(C)N(CCc2ccccc2)CCC1OC(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G23 mock treatment 0.178 -0.0107 -0.33 0.183 -0.00753 -0.44 -0.54 -0.9904 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 G24 mock treatment 0.186 -0.00269 -0.08 0.181 -0.00953 -0.55 -0.4477 -0.8043 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H01 compound treatment 0.204 0.0153 0.47 0.198 0.00747 0.43 0.638 0.999 1984753 ChemDiv2_002619 Fc1ccc(cc1)c2nc3n(c4ccccc4)c(=S)sc3c(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H02 compound treatment 0.185 -0.00369 -0.11 0.185 -0.00553 -0.32 -0.3061 -0.9029 1984754 ChemDiv2_002620 O=C(NC1CCCC1)C2(CCCCC2)N(Cc3ccco3)C(=O)c4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H03 compound treatment 0.183 -0.00569 -0.17 0.183 -0.00753 -0.44 -0.4313 -0.9199 1984755 ChemDiv2_002621 CC1(CCc2ccccc2)OC(=O)OC1=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H04 compound treatment 0.192 0.00331 0.1 0.189 -0.00153 -0.09 0.0095 0.0704 1984756 ChemDiv2_002622 Clc1cccc(CN2C(=O)CSc3ccc(cc23)C(=O)N4CCOCC4)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H05 compound treatment 0.184 -0.00469 -0.14 0.185 -0.00553 -0.32 -0.3278 -0.9354 1984757 ChemDiv2_002623 O=C1CCCN1c2ccc(cc2)S(=O)(=O)Nc3cccc(CCc4ccccn4)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H06 compound treatment 0.192 0.00331 0.1 0.183 -0.00753 -0.44 -0.2356 -0.5272 1984758 ChemDiv2_002624 CCOC(=O)N1CCC(CC1)NC(=O)C(NC(=O)C2CCCCC2)C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H07 compound treatment 0.19 0.00131 0.04 0.176 -0.0145 -0.84 -0.5649 -0.6723 1984759 ChemDiv2_002625 Ic1ccc(NS(=O)(=O)c2ccc(cc2)N3CCCC3=O)nc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H08 compound treatment 0.184 -0.00469 -0.14 0.192 0.00147 0.08 -0.042 -0.2508 1984760 ChemDiv2_002626 CC(C)C(NC(=O)C1CCCCC1)C(=O)Nc2ccc3OCCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H09 compound treatment 0.189 3.12E-4 0.01 0.183 -0.00753 -0.44 -0.3008 -0.6913 1984761 ChemDiv2_002627 COc1nc(C)nc2n(C)c(=S)sc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H10 compound treatment 0.187 -0.00169 -0.05 0.189 -0.00153 -0.09 -0.0992 -0.9677 1984762 ChemDiv2_002628 O=C(NC(Cc1ccccc1)C(=O)N2CCC3(CC2)OCCO3)C4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H11 compound treatment 0.18 -0.00869 -0.27 0.186 -0.00453 -0.26 -0.374 -0.9999 1984763 ChemDiv2_002629 COC(=O)CSc1sc(=O)sc1SC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H12 compound treatment 0.187 -0.00169 -0.05 0.179 -0.0115 -0.67 -0.5077 -0.7599 1984764 ChemDiv2_002630 COC(=O)c1nnn(CC(=O)Nc2ccccc2)c1N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H13 compound treatment 0.187 -0.00169 -0.05 0.191 4.69E-4 0.03 -0.0176 -0.2999 1984765 ChemDiv2_002631 CCCn1nnc(NC(=O)Cc2ccc(Cl)cc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H14 compound treatment 0.181 -0.00769 -0.24 0.183 -0.00753 -0.44 -0.4748 -0.9589 1984766 ChemDiv2_002632 Cn1c(=O)c2sccc2n3c(CCCC(=O)NCc4ccc5OCOc5c4)nnc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H15 compound treatment 0.173 -0.0157 -0.48 0.179 -0.0115 -0.67 -0.8121 -0.9875 1984767 ChemDiv2_002633 CC1CCN(CC1)S(=O)(=O)c2ccc3ncn(CC(=O)N(C)Cc4ccccc4)c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H16 compound treatment 0.185 -0.00369 -0.11 0.18 -0.0105 -0.61 -0.5103 -0.8247 1984768 ChemDiv2_002634 Cc1c(CO)[nH]c2ccc(F)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H17 compound treatment 0.134 -0.0547 -1.68 0.191 4.69E-4 0.03 -1.1701 -0.6956 1984769 ChemDiv2_002635 COc1ccc2cc3c(NCc4ccc(F)c(F)c4)n[nH]c3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H18 compound treatment 0.182 -0.00669 -0.21 0.178 -0.0125 -0.72 -0.6572 -0.8735 1984770 ChemDiv2_002636 CCOC(=O)c1nnc2ccnn2c1N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H19 compound treatment 0.183 -0.00569 -0.17 0.187 -0.00353 -0.2 -0.2679 -0.9971 1984771 ChemDiv2_002637 CCC(C)(NC(=O)Cc1ccccc1)C(=O)Nc2ccc3OCCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H20 compound treatment 0.188 -6.88E-4 -0.02 0.188 -0.00253 -0.15 -0.1183 -0.801 1984772 ChemDiv2_002638 C=CCn1c(=O)n(CC=C)c2cc3[nH]nnc3cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H21 compound treatment 0.187 -0.00169 -0.05 0.188 -0.00253 -0.15 -0.1401 -0.9029 1984773 ChemDiv2_002639 CCC(C)(N(Cc1cccs1)C(=O)C)C(=O)NC2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H22 compound treatment 0.186 -0.00269 -0.08 0.189 -0.00153 -0.09 -0.121 -0.9994 1984774 ChemDiv2_002640 Cc1nc2nc(C)cc(SCC(=O)c3ccccc3)n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H23 mock treatment 0.181 -0.00769 -0.24 0.183 -0.00753 -0.44 -0.4748 -0.9589 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 H24 mock treatment 0.196 0.00731 0.22 0.189 -0.00153 -0.09 0.0965 0.3993 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I01 compound treatment 0.194 0.00531 0.16 0.192 0.00147 0.08 0.1755 0.9534 1046460 ChemDiv2_002641 OCc1nnn(c1CO)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I02 compound treatment 0.194 0.00531 0.16 0.19 -5.31E-4 -0.03 0.0938 0.5644 1786550 ChemDiv2_002642 Nc1ccccc1C(=O)N2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I03 compound treatment 0.187 -0.00169 -0.05 0.19 -5.31E-4 -0.03 -0.0584 -0.9686 1984775 ChemDiv2_002643 OC(Cn1cccn1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I04 compound treatment 0.184 -0.00469 -0.14 0.185 -0.00553 -0.32 -0.3278 -0.9354 1984776 ChemDiv2_002644 CCc1nn(c2CCCC(=O)c12)c3cc(Cl)ccc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I05 compound treatment 0.191 0.00231 0.07 0.191 4.69E-4 0.03 0.0694 0.9124 1984777 ChemDiv2_002645 C1CN(CCN1)c2nc(cs2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I06 compound treatment 0.182 -0.00669 -0.21 0.181 -0.00953 -0.55 -0.5347 -0.9099 1984778 ChemDiv2_002646 CC(=O)Oc1c2c(C)n[nH]c2nc3n(C)c(=O)n(C)c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I07 compound treatment 0.217 0.0283 0.87 0.211 0.0205 1.18 1.4517 0.9887 1984779 ChemDiv2_002647 O=C(NC1c2ccccc2-c3ccccc13)c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I08 compound treatment 0.192 0.00331 0.1 0.198 0.00747 0.43 0.3771 0.8507 1984780 ChemDiv2_002648 Cc1ccc(N=c2scc3CCCn32)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I09 compound treatment 0.194 0.00531 0.16 0.199 0.00847 0.49 0.4614 0.8947 1984781 ChemDiv2_002649 C/C=C/C1(CC=C)CCCCN1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I10 compound treatment 0.194 0.00531 0.16 0.19 -5.31E-4 -0.03 0.0938 0.5644 1984782 ChemDiv2_002650 CCOC(=O)c1nnn(c1c2ccccc2)c3nc(nc(n3)N4CCCC4)N5CCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I11 compound treatment 0.188 -6.88E-4 -0.02 0.185 -0.00553 -0.32 -0.2409 -0.7523 1984783 ChemDiv2_002651 CC(C)(C)C(N)Cn1cccn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I12 compound treatment 0.192 0.00331 0.1 0.185 -0.00553 -0.32 -0.1539 -0.4589 1984784 ChemDiv2_002652 O=C1CC(CN1)c2ccc(cc2)S(=O)(=O)N3CCCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I13 compound treatment 0.186 -0.00269 -0.08 0.179 -0.0115 -0.67 -0.5294 -0.7888 1984785 ChemDiv2_002653 COc1cnc2n(C)c(=O)n(C)c(=O)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I14 compound treatment 0.201 0.0123 0.38 0.196 0.00547 0.32 0.4911 0.9959 1984786 ChemDiv2_002654 CC(=O)OC1(CCCCC1)C#CCN2CCCC[C@H]2c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I15 compound treatment 0.194 0.00531 0.16 0.188 -0.00253 -0.15 0.0121 0.0554 1984787 ChemDiv2_002655 COc1cc(NC(=O)c2cc(=O)n3c4ccccc4nc3s2)cc(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I16 compound treatment 0.188 -6.88E-4 -0.02 0.186 -0.00453 -0.26 -0.2 -0.7617 1984788 ChemDiv2_002656 O=c1n(c2ccccc2)c(=O)n3CCCn31 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I17 compound treatment 0.191 0.00231 0.07 0.196 0.00547 0.32 0.2736 0.8452 1260588 ChemDiv2_002657 Cn1cc(SCC(=O)O)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I18 compound treatment 0.187 -0.00169 -0.05 0.193 0.00247 0.14 0.0641 0.4226 1984789 ChemDiv2_002658 COc1cc(ccc1OCC=C)c2nc3n(CC=C)c(=S)sc3c(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I19 compound treatment 0.19 0.00131 0.04 0.18 -0.0105 -0.61 -0.4016 -0.6587 1984790 ChemDiv2_002659 CC1C(C)C(=O)CCN1Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I20 compound treatment 0.188 -6.88E-4 -0.02 0.188 -0.00253 -0.15 -0.1183 -0.801 1984791 ChemDiv2_002660 NC(=O)C(Cc1ccccc1)NC(=O)Cc2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I21 compound treatment 0.182 -0.00669 -0.21 0.185 -0.00553 -0.32 -0.3713 -0.9773 1090165 ChemDiv2_002661 CNc1c(C)n(C)n(c2ccccc2)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I22 compound treatment 0.182 -0.00669 -0.21 0.179 -0.0115 -0.67 -0.6164 -0.8843 1984792 ChemDiv2_002662 Cc1cc2COC(=O)c2c(SCc3ccccc3Cl)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I23 mock treatment 0.186 -0.00269 -0.08 0.189 -0.00153 -0.09 -0.121 -0.9994 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 I24 mock treatment 0.196 0.00731 0.22 0.205 0.0145 0.84 0.75 0.8666 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J01 compound treatment 0.195 0.00631 0.19 0.188 -0.00253 -0.15 0.0339 0.1395 1984793 ChemDiv2_002663 C(COc1nnnn1c2ccccc2)Oc3nnnn3c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J02 compound treatment 0.182 -0.00669 -0.21 0.183 -0.00753 -0.44 -0.453 -0.9415 1984794 ChemDiv2_002664 CC(=O)N(Cc1ccco1)C2(CCCCC2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J03 compound treatment 0.18 -0.00869 -0.27 0.184 -0.00653 -0.38 -0.4557 -0.9857 1984795 ChemDiv2_002665 OC(=O)CC(Cn1cnnn1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J04 compound treatment 0.163 -0.0257 -0.79 0.168 -0.0225 -1.3 -1.4788 -0.9714 1984796 ChemDiv2_002666 Fc1ccccc1Cn2c(CSC3=NCCN3)nc4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J05 compound treatment 0.188 -6.88E-4 -0.02 0.181 -0.00953 -0.55 -0.4042 -0.7337 1984797 ChemDiv2_002667 Cn1cnnc1c2cccc(NS(=O)(=O)c3ccc(cc3)N4CCCC4=O)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J06 compound treatment 0.189 3.12E-4 0.01 0.181 -0.00953 -0.55 -0.3825 -0.6947 1984798 ChemDiv2_002668 CC(C)C(NC(=O)C1CCCCC1)C(=O)NC2CCCC(C)C2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J07 compound treatment 0.189 3.12E-4 0.01 0.179 -0.0115 -0.67 -0.4642 -0.6968 1984799 ChemDiv2_002669 COC(=O)Nc1ncc(CN2CCCC2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J08 compound treatment 0.18 -0.00869 -0.27 0.188 -0.00253 -0.15 -0.2923 -0.9597 1984800 ChemDiv2_002670 CCOC(=O)c1cccc(NC(=O)C(CC(C)C)NC(=O)C2CCCCC2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J09 compound treatment 0.186 -0.00269 -0.08 0.191 4.69E-4 0.03 -0.0393 -0.4519 1984801 ChemDiv2_002671 Cc1ccc(NC(=O)CN2C(=O)OC(C)(C)C2(C)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J10 compound treatment 0.188 -6.88E-4 -0.02 0.184 -0.00653 -0.38 -0.2817 -0.7456 1984802 ChemDiv2_002672 CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C3CCCCC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J11 compound treatment 0.192 0.00331 0.1 0.183 -0.00753 -0.44 -0.2356 -0.5272 1984803 ChemDiv2_002673 COc1cccc(c1)C2CC(=O)C=C(C2)NCCCN(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J12 compound treatment 0.166 -0.0227 -0.7 0.159 -0.0315 -1.82 -1.7812 -0.9133 1984804 ChemDiv2_002674 Clc1ccc(cc1)C(=O)c2c[nH]c3ccccc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J13 compound treatment 0.125 -0.0637 -1.96 0.119 -0.0715 -4.13 -4.3065 -0.9418 1984805 ChemDiv2_002675 CCOC(=O)c1n[nH]c(C(=O)c2ccc(Br)cc2)c1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J14 compound treatment 0.172 -0.0167 -0.51 0.17 -0.0205 -1.19 -1.2014 -0.9298 1984806 ChemDiv2_002676 Cn1c(=O)c2sccc2n3c(CCCC(=O)NCCc4ccc(Cl)cc4)nnc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J15 compound treatment 0.185 -0.00369 -0.11 0.185 -0.00553 -0.32 -0.3061 -0.9029 1984807 ChemDiv2_002677 CCOC(=O)Cn1ncc2c(=O)oc3ccccc3c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J16 compound treatment 0.187 -0.00169 -0.05 0.174 -0.0165 -0.95 -0.7119 -0.7444 1753974 ChemDiv2_002678 C1CN(CCO1)c2ccc(nn2)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J17 compound treatment 0.177 -0.0117 -0.36 0.179 -0.0115 -0.67 -0.7251 -0.9581 1984808 ChemDiv2_002679 CCOc1ccccc1N2CCN(CC2)S(=O)(=O)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J18 compound treatment 0.183 -0.00569 -0.17 0.18 -0.0105 -0.61 -0.5538 -0.875 1984809 ChemDiv2_002680 COc1ccccc1NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J19 compound treatment 0.186 -0.00269 -0.08 0.193 0.00247 0.14 0.0424 0.2572 1984810 ChemDiv2_002681 CN(C(C(=O)Nc1ccc2OCCOc2c1)c3ccccc3)C(=O)c4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J20 compound treatment 0.183 -0.00569 -0.17 0.182 -0.00853 -0.49 -0.4721 -0.9029 1984811 ChemDiv2_002682 Cn1c(=O)n(C)c2cc(ccc12)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J21 compound treatment 0.184 -0.00469 -0.14 0.178 -0.0125 -0.72 -0.6137 -0.8316 1984812 ChemDiv2_002683 CCC(C)(NC(=O)c1ccccn1)C(=O)NC2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J22 compound treatment 0.182 -0.00669 -0.21 0.184 -0.00653 -0.38 -0.4122 -0.9593 1984813 ChemDiv2_002684 N/C(=N/O)/c1nn(nc1N2CCCCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J23 mock treatment 0.186 -0.00269 -0.08 0.179 -0.0115 -0.67 -0.5294 -0.7888 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 J24 mock treatment 0.187 -0.00169 -0.05 0.197 0.00647 0.37 0.2275 0.6031 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K01 compound treatment 0.204 0.0153 0.47 0.189 -0.00153 -0.09 0.2705 0.5644 1984814 ChemDiv2_002685 CC1Cn2c(COc3ccccc3C)nnc2S1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K02 compound treatment 0.201 0.0123 0.38 0.206 0.0155 0.89 0.8995 0.927 1984815 ChemDiv2_002686 CCCc1cc2OCOc2cc1NC(=O)c3ccccc3SC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K03 compound treatment 0.186 -0.00269 -0.08 0.178 -0.0125 -0.72 -0.5702 -0.7828 1984816 ChemDiv2_002687 C(NCc1ccc2OCOc2c1)C3NCCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K04 compound treatment 0.187 -0.00169 -0.05 0.186 -0.00453 -0.26 -0.2218 -0.8311 1984817 ChemDiv2_002688 Oc1c(n[nH]c1C(=O)c2ccc(Br)cc2)C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K05 compound treatment 0.216 0.0273 0.84 0.211 0.0205 1.18 1.4299 0.986 1984818 ChemDiv2_002689 c1cn(cn1)c2nc(nc(n2)n3ccnc3)N(c4ccccc4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K06 compound treatment 0.192 0.00331 0.1 0.19 -5.31E-4 -0.03 0.0503 0.4731 1984819 ChemDiv2_002690 CC(=O)n1c2ccccc2c3nc4ccccc4nc3oc5cc(C#N)c(C#N)cc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K07 compound treatment 0.198 0.00931 0.29 0.185 -0.00553 -0.32 -0.0234 -0.0545 1984820 ChemDiv2_002691 CCOC(=O)c1ccc(CNC(=O)Cn2nnc(n2)c3ccc(C)cc3)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K08 compound treatment 0.234 0.0453 1.39 0.228 0.0375 2.16 2.5157 0.9773 1984821 ChemDiv2_002692 CN(c1ccccc1)c2nc(nc(n2)n3ccnc3)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K09 compound treatment 0.183 -0.00569 -0.17 0.178 -0.0125 -0.72 -0.6355 -0.8534 1286827 ChemDiv2_002693 Cc1[nH]c2ccc3n(CCC#N)cnc3c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K10 compound treatment 0.203 0.0143 0.44 0.198 0.00747 0.43 0.6163 0.9999 1984822 ChemDiv2_002694 Cc1ccc(C)n1c2ccc3C(=O)OCc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K11 compound treatment 0.186 -0.00269 -0.08 0.192 0.00147 0.08 0.0015 0.013 1984823 ChemDiv2_002695 Cc1ccc(cc1)N2C(=O)c3ccc(cc3C2=O)C(=O)NCCN4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K12 compound treatment 0.19 0.00131 0.04 0.188 -0.00253 -0.15 -0.0748 -0.4934 1984824 ChemDiv2_002696 CC1Cn2c(nnc2S1)C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K13 compound treatment 0.178 -0.0107 -0.33 0.178 -0.0125 -0.72 -0.7442 -0.9362 1984825 ChemDiv2_002697 CCOc1cc(NC(=O)c2cccs2)c(C#N)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K14 compound treatment 0.209 0.0203 0.62 0.208 0.0175 1.01 1.1552 0.9734 1984826 ChemDiv2_002698 COc1ccc(NC(=O)c2cccnc2Nc3cccc(F)c3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K15 compound treatment 0.19 0.00131 0.04 0.186 -0.00453 -0.26 -0.1565 -0.5911 1984827 ChemDiv2_002699 Cc1cc(=O)nc([nH]1)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K16 compound treatment 0.184 -0.00469 -0.14 0.182 -0.00853 -0.49 -0.4504 -0.8772 1984828 ChemDiv2_002700 O=C(Nc1ccccc1)c2cccnc2N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K17 compound treatment 0.204 0.0153 0.47 0.201 0.0105 0.6 0.7606 0.9924 1658188 ChemDiv2_002701 OC(=O)CSc1cn(Cc2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K18 compound treatment 0.191 0.00231 0.07 0.183 -0.00753 -0.44 -0.2573 -0.5837 1984829 ChemDiv2_002702 CCOc1ccc(CC(=O)C2=C(N)CC(C)(C)CC2=O)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K19 compound treatment 0.183 -0.00569 -0.17 0.185 -0.00553 -0.32 -0.3496 -0.9598 1984830 ChemDiv2_002703 CC1C(C)C(=O)CCN1C2CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K20 compound treatment 0.187 -0.00169 -0.05 0.182 -0.00853 -0.49 -0.3851 -0.7773 1984831 ChemDiv2_002704 O=C(NCCOc1ccccc1Cc2ccccc2)c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K21 compound treatment 0.197 0.00831 0.26 0.198 0.00747 0.43 0.4858 0.9688 1984832 ChemDiv2_002705 Nc1nc(SCc2ccc(Cl)cc2Cl)ns1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K22 compound treatment 0.184 -0.00469 -0.14 0.184 -0.00653 -0.38 -0.3687 -0.9129 1984833 ChemDiv2_002706 NC(=O)C1CCCN(CC#N)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K23 mock treatment 0.181 -0.00769 -0.24 0.181 -0.00953 -0.55 -0.5565 -0.9288 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 K24 mock treatment 0.194 0.00531 0.16 0.198 0.00747 0.43 0.4206 0.9117 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L01 compound treatment 0.196 0.00731 0.22 0.196 0.00547 0.32 0.3824 0.9861 1984834 ChemDiv2_002707 COc1ccc(cc1S(=O)(=O)N2CC(CC2=O)c3ccccc3)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L02 compound treatment 0.194 0.00531 0.16 0.189 -0.00153 -0.09 0.053 0.2852 1984835 ChemDiv2_002708 CC(=O)N(CC1CCCO1)C2(CCCCC2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L03 compound treatment 0.189 3.12E-4 0.01 0.182 -0.00853 -0.49 -0.3416 -0.6932 1984836 ChemDiv2_002709 CCOC(=O)CN1C(C)CC(=O)Nc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L04 compound treatment 0.197 0.00831 0.26 0.193 0.00247 0.14 0.2816 0.962 1505303 ChemDiv2_002710 O=C1C(C(NC(C1c2ccccc2)c3ccco3)c4ccco4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L05 compound treatment 0.191 0.00231 0.07 0.181 -0.00953 -0.55 -0.339 -0.6107 1984837 ChemDiv2_002711 CCN(CC)S(=O)(=O)c1ccc(cc1)C2CNC(=O)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L06 compound treatment 0.187 -0.00169 -0.05 0.182 -0.00853 -0.49 -0.3851 -0.7773 1984838 ChemDiv2_002712 COc1ccccc1CNC(=O)C(NC(=O)C2CCCCC2)C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L07 compound treatment 0.185 -0.00369 -0.11 0.186 -0.00453 -0.26 -0.2653 -0.93 1984839 ChemDiv2_002713 CN(C)CCNS(=O)(=O)c1cc(C)sc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L08 compound treatment 0.187 -0.00169 -0.05 0.19 -5.31E-4 -0.03 -0.0584 -0.9686 1984840 ChemDiv2_002714 CC(C)CC(NC(=O)C1CCCCC1)C(=O)Nc2ccccc2F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L09 compound treatment 0.202 0.0133 0.41 0.194 0.00347 0.2 0.4312 0.9459 1984841 ChemDiv2_002715 C(c1ccccc1)n2nnc3c(ncnc23)N4CCc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L10 compound treatment 0.186 -0.00269 -0.08 0.18 -0.0105 -0.61 -0.4886 -0.7959 1984842 ChemDiv2_002716 CC(C)(C)c1ccc(cc1)S(=O)(=O)N2CCCCC2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L11 compound treatment 0.189 3.12E-4 0.01 0.184 -0.00653 -0.38 -0.26 -0.6889 1984843 ChemDiv2_002717 COc1nnnn1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L12 compound treatment 0.191 0.00231 0.07 0.185 -0.00553 -0.32 -0.1756 -0.5366 1984844 ChemDiv2_002718 Nc1c(nnn1c2ccccc2)S(=O)(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L13 compound treatment 0.188 -6.88E-4 -0.02 0.184 -0.00653 -0.38 -0.2817 -0.7456 1984845 ChemDiv2_002719 CCOC(=O)c1nnn(c1CN2CCOCC2)c3nonc3n4cccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L14 compound treatment 0.179 -0.00969 -0.3 0.181 -0.00953 -0.55 -0.5999 -0.9584 1984846 ChemDiv2_002720 COc1ccc(CCNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L15 compound treatment 0.186 -0.00269 -0.08 0.187 -0.00353 -0.2 -0.2027 -0.9209 1984847 ChemDiv2_002721 Cc1ccc2[nH]c(=O)c3cc(sc3c2c1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L16 compound treatment 0.191 0.00231 0.07 0.184 -0.00653 -0.38 -0.2165 -0.5639 1984848 ChemDiv2_002722 Cc1c([nH]c2CC(CC(=O)c12)c3ccccc3Cl)C(=O)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L17 compound treatment 0.194 0.00531 0.16 0.189 -0.00153 -0.09 0.053 0.2852 1984849 ChemDiv2_002723 COc1ccc(OC)c(c1)S(=O)(=O)N2CC(C)N(CC2C)S(=O)(=O)c3cc(OC)ccc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L18 compound treatment 0.186 -0.00269 -0.08 0.184 -0.00653 -0.38 -0.3252 -0.8421 1721509 ChemDiv2_002724 O=c1[nH]c(nc(c1C#N)c2ccccc2)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L19 compound treatment 0.163 -0.0257 -0.79 0.146 -0.0445 -2.57 -2.3774 -0.8836 1984850 ChemDiv2_002725 COc1ccc(NC(=O)C(N(C)C(=O)Cc2c[nH]c3ccccc23)c4ccccc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L20 compound treatment 0.181 -0.00769 -0.24 0.183 -0.00753 -0.44 -0.4748 -0.9589 1244650 ChemDiv2_002726 OC(=O)CN1CC(CC1=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L21 compound treatment 0.179 -0.00969 -0.3 0.177 -0.0135 -0.78 -0.7633 -0.9126 1984851 ChemDiv2_002727 CCC(C)(NC(=O)C)C(=O)NC1CCCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L22 compound treatment 0.18 -0.00869 -0.27 0.182 -0.00853 -0.49 -0.5374 -0.9587 1984852 ChemDiv2_002728 Fc1ccc(Cc2nnc(Cc3ccccc3)o2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L23 mock treatment 0.182 -0.00669 -0.21 0.181 -0.00953 -0.55 -0.5347 -0.9099 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 L24 mock treatment 0.185 -0.00369 -0.11 0.196 0.00547 0.32 0.1432 0.4266 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M01 compound treatment 0.191 0.00231 0.07 0.185 -0.00553 -0.32 -0.1756 -0.5366 1984853 ChemDiv2_002729 Cn1nnnc1SCc2cc(=O)[nH]c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M02 compound treatment 0.197 0.00831 0.26 0.2 0.00947 0.55 0.5675 0.94 1984854 ChemDiv2_002730 O=C(NCCc1ccccc1)c2ccccc2NS(=O)(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M03 compound treatment 0.188 -6.88E-4 -0.02 0.19 -5.31E-4 -0.03 -0.0366 -0.9835 1984855 ChemDiv2_002731 COc1cccc(c1)c2nnc3SC(C)Cn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M04 compound treatment 0.188 -6.88E-4 -0.02 0.18 -0.0105 -0.61 -0.4451 -0.7312 1984856 ChemDiv2_002732 Nc1nc2CCCc2c(C(=O)OCCO)c1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M05 compound treatment 0.177 -0.0117 -0.36 0.186 -0.00453 -0.26 -0.4392 -0.9879 1984857 ChemDiv2_002733 CSC1=NC2(C)CCCCC2C31C=CC(=O)C=C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M06 compound treatment 0.193 0.00431 0.13 0.18 -0.0105 -0.61 -0.3363 -0.5402 1984858 ChemDiv2_002734 COC(=O)c1ccc(COc2ccc(cc2)c3nnn[nH]3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M07 compound treatment 0.184 -0.00469 -0.14 0.185 -0.00553 -0.32 -0.3278 -0.9354 1984859 ChemDiv2_002735 Cc1c(Br)c(=O)[nH]c(=O)n1COCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M08 compound treatment 0.188 -6.88E-4 -0.02 0.192 0.00147 0.08 0.045 0.5151 1984860 ChemDiv2_002736 COC(=O)COc1cccc2CC(C)(C)Oc21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M09 compound treatment 0.181 -0.00769 -0.24 0.18 -0.0105 -0.61 -0.5973 -0.9152 1984861 ChemDiv2_002737 Cc1[nH]c2ccccc2c1C3CC(=O)NC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M10 compound treatment 0.185 -0.00369 -0.11 0.182 -0.00853 -0.49 -0.4286 -0.8477 1103851 ChemDiv2_002738 OC(=O)c1cccc(c1)c2nnn[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M11 compound treatment 0.185 -0.00369 -0.11 0.187 -0.00353 -0.2 -0.2244 -0.9616 1984862 ChemDiv2_002739 CC1Oc2ccccc2CN(C1=O)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M12 compound treatment 0.188 -6.88E-4 -0.02 0.184 -0.00653 -0.38 -0.2817 -0.7456 1984863 ChemDiv2_002740 O=c1n(c2ccccc2)c(=O)n3CCCCn31 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M13 compound treatment 0.183 -0.00569 -0.17 0.171 -0.0195 -1.13 -0.9214 -0.8071 1984864 ChemDiv2_002741 CCOc1cc(NC(=O)Cc2cccs2)c(C#N)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M14 compound treatment 0.191 0.00231 0.07 0.188 -0.00253 -0.15 -0.0531 -0.3266 1984865 ChemDiv2_002742 CN(C)Cc1cc(C)cc(c1O)C2(C)CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M15 compound treatment 0.189 3.12E-4 0.01 0.186 -0.00453 -0.26 -0.1783 -0.6807 1984866 ChemDiv2_002743 Cc1ncsc1CCSc2n[nH]c(=O)n2c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M16 compound treatment 0.189 3.12E-4 0.01 0.184 -0.00653 -0.38 -0.26 -0.6889 1984867 ChemDiv2_002744 c1cn(cn1)c2ccc3nnnn3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M17 compound treatment 0.184 -0.00469 -0.14 0.18 -0.0105 -0.61 -0.5321 -0.8511 1984868 ChemDiv2_002745 CC(C)n1ncc(C(=O)N)c1N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M18 compound treatment 0.195 0.00631 0.19 0.181 -0.00953 -0.55 -0.252 -0.4317 1984869 ChemDiv2_002746 CCn1c(=S)sc2c(=O)[nH]c(nc12)c3ccc(OC)c(O)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M19 compound treatment 0.186 -0.00269 -0.08 0.189 -0.00153 -0.09 -0.121 -0.9994 1984870 ChemDiv2_002747 CC(C)N1CCC(=O)C(C)C1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M20 compound treatment 0.084 -0.105 -3.22 0.105 -0.0855 -4.94 -5.7699 -0.9785 1984871 ChemDiv2_002748 NC(=O)C(Cc1ccccc1)NC(=O)c2ccccc2SCc3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M21 compound treatment 0.18 -0.00869 -0.27 0.18 -0.0105 -0.61 -0.619 -0.9318 1984872 ChemDiv2_002749 CC(C)(C)C(O)CN1CCCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M22 compound treatment 0.191 0.00231 0.07 0.183 -0.00753 -0.44 -0.2573 -0.5837 1984873 ChemDiv2_002750 CCOc1cc(NC(=O)c2ccncc2)c(C#N)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M23 mock treatment 0.182 -0.00669 -0.21 0.184 -0.00653 -0.38 -0.4122 -0.9593 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 M24 mock treatment 0.193 0.00431 0.13 0.197 0.00647 0.37 0.358 0.9029 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N01 compound treatment 0.191 0.00231 0.07 0.191 4.69E-4 0.03 0.0694 0.9124 1984874 ChemDiv2_002751 CCc1noc(N)c1C(=O)Nc2ccc(C)c(Cl)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N02 compound treatment 0.188 -6.88E-4 -0.02 0.187 -0.00353 -0.2 -0.1592 -0.7762 1984875 ChemDiv2_002752 CC(=O)N(Cc1cccs1)C2(CCCCC2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N03 compound treatment 0.19 0.00131 0.04 0.197 0.00647 0.37 0.2927 0.779 1984876 ChemDiv2_002753 CCOC(=O)c1c(c2cc(OC)ccc2OC)c3oc4ccccc4c3[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N04 compound treatment 0.19 0.00131 0.04 0.188 -0.00253 -0.15 -0.0748 -0.4934 1984877 ChemDiv2_002754 CC1C(NC(C(C)C1=O)c2cccs2)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N05 compound treatment 0.188 -6.88E-4 -0.02 0.179 -0.0115 -0.67 -0.4859 -0.7292 1984878 ChemDiv2_002755 O=C1CC(CN1)c2ccc(cc2)S(=O)(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N06 compound treatment 0.184 -0.00469 -0.14 0.182 -0.00853 -0.49 -0.4504 -0.8772 1984879 ChemDiv2_002756 CC1CCC(CC1)NC(=O)C(Cc2ccccc2)NC(=O)C3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N07 compound treatment 0.185 -0.00369 -0.11 0.181 -0.00953 -0.55 -0.4695 -0.8352 1984880 ChemDiv2_002757 Cc1ccc(OCCn2cc(Br)c(=O)[nH]c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N08 compound treatment 0.187 -0.00169 -0.05 0.181 -0.00953 -0.55 -0.426 -0.7704 1984881 ChemDiv2_002758 COc1cc(NC(=O)C(CC(C)C)NC(=O)C2CCCCC2)cc(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N09 compound treatment 0.188 -6.88E-4 -0.02 0.188 -0.00253 -0.15 -0.1183 -0.801 1984882 ChemDiv2_002759 COc1cc(ccc1OCC=C)c2nc3n(C)c(=S)sc3c(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N10 compound treatment 0.188 -6.88E-4 -0.02 0.185 -0.00553 -0.32 -0.2409 -0.7523 1984883 ChemDiv2_002760 COc1ccc(OC)c(NC(=O)C2CCCN2C(=O)C3CCC(C)CC3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N11 compound treatment 0.187 -0.00169 -0.05 0.186 -0.00453 -0.26 -0.2218 -0.8311 1526814 ChemDiv2_002761 OC1CS(=O)(=O)CC1NCCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N12 compound treatment 0.182 -0.00669 -0.21 0.187 -0.00353 -0.2 -0.2897 -1.0 1984884 ChemDiv2_002762 Cc1ccc(CNc2c(cnn2Cc3ccc(C)cc3)C(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N13 compound treatment 0.163 -0.0257 -0.79 0.155 -0.0355 -2.05 -2.0098 -0.9139 1984885 ChemDiv2_002763 CC(C)c1cc(CN2CCN(CCC#N)CC2)cc(C(C)C)c1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N14 compound treatment 0.185 -0.00369 -0.11 0.183 -0.00753 -0.44 -0.3878 -0.8626 1984886 ChemDiv2_002764 Cc1cc(C)cc(NC(=O)C/C(=N/O)/N)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N15 compound treatment 0.15 -0.0387 -1.19 0.16 -0.0305 -1.76 -2.0883 -0.9817 1984887 ChemDiv2_002765 COc1ccc2[nH]c(=O)cc(O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N16 compound treatment 0.186 -0.00269 -0.08 0.171 -0.0195 -1.13 -0.8561 -0.7569 1984888 ChemDiv2_002766 COc1cc(OC)c2c(cc(nc2c1)c3ccc(O)c(OC)c3)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N17 compound treatment 0.188 -6.88E-4 -0.02 0.198 0.00747 0.43 0.2901 0.6716 1984889 ChemDiv2_002767 O=C(Cc1cc2ccccc2[nH]1)NC(C(=O)Nc3ccc4OCOc4c3)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N18 compound treatment 0.192 0.00331 0.1 0.181 -0.00953 -0.55 -0.3172 -0.5666 1984890 ChemDiv2_002768 CN(C)c1nccc(Nc2ccccc2)c1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N19 compound treatment 0.196 0.00731 0.22 0.204 0.0135 0.78 0.7091 0.8757 1984891 ChemDiv2_002769 COc1ccc(NC(=O)C(NC(=O)Cc2cccs2)c3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N20 compound treatment 0.175 -0.0137 -0.42 0.18 -0.0105 -0.61 -0.7278 -0.9838 1984892 ChemDiv2_002770 Cn1c(=O)n(C)c2cc(ccc12)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N21 compound treatment 0.192 0.00331 0.1 0.192 0.00147 0.08 0.132 0.9959 1984893 ChemDiv2_002771 CCC(C)(N(C)C(=O)c1ccc2OCOc2c1)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N22 compound treatment 0.189 3.12E-4 0.01 0.18 -0.0105 -0.61 -0.4233 -0.6958 1984894 ChemDiv2_002772 Fc1ccc(Cc2nnc(o2)c3ccc(F)cc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N23 mock treatment 0.181 -0.00769 -0.24 0.188 -0.00253 -0.15 -0.2706 -0.9733 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 N24 mock treatment 0.187 -0.00169 -0.05 0.195 0.00447 0.26 0.1458 0.5538 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O01 compound treatment 0.188 -6.88E-4 -0.02 0.184 -0.00653 -0.38 -0.2817 -0.7456 1984895 ChemDiv2_002773 COc1cc(OC)cc(c1)C(=O)NC(C)(C)CO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O02 compound treatment 0.19 0.00131 0.04 0.186 -0.00453 -0.26 -0.1565 -0.5911 1984896 ChemDiv2_002774 Brc1cncc(c1)C(=O)Nc2cccc(c2)C(=O)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O03 compound treatment 0.2 0.0113 0.35 0.198 0.00747 0.43 0.551 0.9943 1984897 ChemDiv2_002775 CC(=O)OC(Cn1ccnc1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O04 compound treatment 0.192 0.00331 0.1 0.199 0.00847 0.49 0.4179 0.8364 1984898 ChemDiv2_002776 CC(C)(C)C(=O)COC(=O)c1nonc1N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O05 compound treatment 0.215 0.0263 0.81 0.206 0.0155 0.89 1.204 0.9988 1984899 ChemDiv2_002777 Nc1nc(c(SC#N)s1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O06 compound treatment 0.196 0.00731 0.22 0.197 0.00647 0.37 0.4232 0.9705 1984900 ChemDiv2_002778 COc1ccccc1n2nnnc2SCC(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O07 compound treatment 0.18 -0.00869 -0.27 0.181 -0.00953 -0.55 -0.5782 -0.9449 1984901 ChemDiv2_002779 O=C(NCc1ccccn1)c2ccc3ccccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O08 compound treatment 0.188 -6.88E-4 -0.02 0.201 0.0105 0.6 0.4126 0.682 1266074 ChemDiv2_002780 CC1(C)Cc2cccc(OCC(=O)O)c2O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O09 compound treatment 0.196 0.00731 0.22 0.194 0.00347 0.2 0.3007 0.9983 1984902 ChemDiv2_002781 COc1cccc(Oc2nnnn2c3ccccc3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O10 compound treatment 0.187 -0.00169 -0.05 0.187 -0.00353 -0.2 -0.1809 -0.8596 1984903 ChemDiv2_002782 CN1CCCc2cc(SC#N)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O11 compound treatment 0.188 -6.88E-4 -0.02 0.188 -0.00253 -0.15 -0.1183 -0.801 1984904 ChemDiv2_002783 Cc1cc(c(C)s1)S(=O)(=O)NCc2ccc(cc2)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O12 compound treatment 0.164 -0.0247 -0.76 0.167 -0.0235 -1.36 -1.4979 -0.9622 1984905 ChemDiv2_002784 Cc1ccc(c(O)c1)n2cccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O13 compound treatment 0.197 0.00831 0.26 0.176 -0.0145 -0.84 -0.4127 -0.4704 1984906 ChemDiv2_002785 Cc1nn(C(=O)c2cccs2)c(N)c1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O14 compound treatment 0.198 0.00931 0.29 0.195 0.00447 0.26 0.385 0.9987 1984907 ChemDiv2_002786 CCOc1ccc(CC(=O)C2C(=O)CCCC2=O)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O15 compound treatment 0.196 0.00731 0.22 0.195 0.00447 0.26 0.3415 0.9976 1984908 ChemDiv2_002787 CN1CCC(CC1)NC(=O)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O16 compound treatment 0.188 -6.88E-4 -0.02 0.179 -0.0115 -0.67 -0.4859 -0.7292 1984909 ChemDiv2_002788 OC1(CCNC1)c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O17 compound treatment 0.181 -0.00769 -0.24 0.186 -0.00453 -0.26 -0.3522 -0.9987 1475958 ChemDiv2_002789 OC(=O)c1cccnc1c2ncccc2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O18 compound treatment 0.188 -6.88E-4 -0.02 0.174 -0.0165 -0.95 -0.6901 -0.7226 1984910 ChemDiv2_002790 CC(C)c1ccc(NC(=O)C2CC(=O)N(C(=S)S2)c3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O19 compound treatment 0.181 -0.00769 -0.24 0.179 -0.0115 -0.67 -0.6381 -0.9029 1984911 ChemDiv2_002791 COCCN1CCC(=O)C(C)C1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O20 compound treatment 0.206 0.0173 0.53 0.2 0.00947 0.55 0.7632 0.9999 1984912 ChemDiv2_002792 CC(C)Cc1ccc(cc1)C(C)C(=O)NC(Cc2ccccc2)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O21 compound treatment 0.19 0.00131 0.04 0.195 0.00447 0.26 0.2111 0.8079 1984913 ChemDiv2_002793 NC(Cn1cccn1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O22 compound treatment 0.191 0.00231 0.07 0.192 0.00147 0.08 0.1103 0.9962 1984914 ChemDiv2_002794 CCOc1cc(NC(=O)Cn2nnc3ccccc23)c(C#N)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O23 mock treatment 0.188 -6.88E-4 -0.02 0.186 -0.00453 -0.26 -0.2 -0.7617 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 O24 mock treatment 0.193 0.00431 0.13 0.199 0.00847 0.49 0.4397 0.8675 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P01 compound treatment 0.204 0.0153 0.47 0.211 0.0205 1.18 1.169 0.9186 1984915 ChemDiv2_002795 Cc1ccc(C)c(c1)c2cc(C)ncc2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P02 compound treatment 0.196 0.00731 0.22 0.193 0.00247 0.14 0.2599 0.9758 1984916 ChemDiv2_002796 O=C(Cc1cccs1)NC2(CCCCC2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P03 compound treatment 0.192 0.00331 0.1 0.192 0.00147 0.08 0.132 0.9959 1984917 ChemDiv2_002797 CCS(=O)(=O)N1CCN(CC1)c2nc3ccccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P04 compound treatment 0.195 0.00631 0.19 0.194 0.00347 0.2 0.2789 0.9999 1984918 ChemDiv2_002798 OC(C1CCc2ccccc2C1=O)c3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P05 compound treatment 0.192 0.00331 0.1 0.195 0.00447 0.26 0.2545 0.9173 1984919 ChemDiv2_002799 CN(C1CCS(=O)(=O)C1)c2nc(cs2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P06 compound treatment 0.199 0.0103 0.32 0.187 -0.00353 -0.2 0.08 0.2123 1984920 ChemDiv2_002800 CC(C)C(NC(=O)C1CCCCC1)C(=O)NCc2cccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P07 compound treatment 0.193 0.00431 0.13 0.199 0.00847 0.49 0.4397 0.8675 1984921 ChemDiv2_002801 CC(C)(O)C#Cc1ccc(s1)C(=O)NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P08 compound treatment 0.19 0.00131 0.04 0.194 0.00347 0.2 0.1702 0.8328 1984922 ChemDiv2_002802 CC(C)CC(NC(=O)C1CCCCC1)C(=O)N2CCC3(CC2)OCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P09 compound treatment 0.193 0.00431 0.13 0.198 0.00747 0.43 0.3988 0.8837 1984923 ChemDiv2_002803 O=C(NC(=O)c1ccccc1)OCC2CCCN3CCCCC23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P10 compound treatment 0.192 0.00331 0.1 0.187 -0.00353 -0.2 -0.0722 -0.3166 1984924 ChemDiv2_002804 CC(C)C(NC(=O)C1CCC(C)CC1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P11 compound treatment 0.184 -0.00469 -0.14 0.193 0.00247 0.14 -0.0011 -0.0055 1984925 ChemDiv2_002805 COc1ccc2C3=Nc4ccccc4SC3CCc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P12 compound treatment 0.192 0.00331 0.1 0.186 -0.00453 -0.26 -0.113 -0.4025 1984926 ChemDiv2_002806 COC(=O)c1ccc2c(=O)n3C4CS(=O)(=O)CC4Sc3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P13 compound treatment 0.192 0.00331 0.1 0.187 -0.00353 -0.2 -0.0722 -0.3166 1984927 ChemDiv2_002807 COC(=O)c1nnn(c1C)c2nc(nc(n2)N3CCCCC3)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P14 compound treatment 0.11 -0.0787 -2.42 0.113 -0.0775 -4.48 -4.8777 -0.9583 1984928 ChemDiv2_002808 Oc1ccc(Cl)cc1C2=Nc3ncnn3C(C2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P15 compound treatment 0.191 0.00231 0.07 0.19 -5.31E-4 -0.03 0.0286 0.3691 1984929 ChemDiv2_002809 COc1ccc2cc(C#N)c(Nc3cccc(F)c3)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P16 compound treatment 0.19 0.00131 0.04 0.185 -0.00553 -0.32 -0.1974 -0.6129 1984930 ChemDiv2_002810 COC(=O)C1C(C)CC2=C(C(CC(=O)N2)c3ccccc3)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P17 compound treatment 0.198 0.00931 0.29 0.2 0.00947 0.55 0.5892 0.9544 1984931 ChemDiv2_002811 CN(C(C(=O)Nc1ccc2OCOc2c1)c3ccccc3)C(=O)Cc4c[nH]c5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P18 compound treatment 0.188 -6.88E-4 -0.02 0.178 -0.0125 -0.72 -0.5268 -0.7275 1984932 ChemDiv2_002812 CC1CCCC(N1)C(=O)OCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P19 compound treatment 0.19 0.00131 0.04 0.191 4.69E-4 0.03 0.0477 0.9811 1984933 ChemDiv2_002813 COc1ccc(NC(=O)C(N(C)C(=O)Cc2cccs2)c3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P20 compound treatment 0.208 0.0193 0.59 0.196 0.00547 0.32 0.6433 0.9563 1984934 ChemDiv2_002814 CNc1nn(nc1N)c2cccc(Cl)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P21 compound treatment 0.192 0.00331 0.1 0.189 -0.00153 -0.09 0.0095 0.0704 1984935 ChemDiv2_002815 CCC(C)(N(C(=O)c1ccccn1)c2ccccc2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P22 compound treatment 0.188 -6.88E-4 -0.02 0.184 -0.00653 -0.38 -0.2817 -0.7456 1984936 ChemDiv2_002816 N#Cc1nn(nc1N2CCCCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P23 mock treatment 0.188 -6.88E-4 -0.02 0.187 -0.00353 -0.2 -0.1592 -0.7762 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1376 P24 mock treatment 0.207 0.0183 0.56 0.205 0.0145 0.84 0.9892 0.9815 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A01 compound treatment 0.208 0.0223 0.69 0.228 0.0435 2.51 2.2612 0.8685 1984937 ChemDiv2_002817 Clc1nc2ccc(cc2n3nnnc13)C(=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A02 compound treatment 0.198 0.0123 0.38 0.217 0.0325 1.88 1.5945 0.833 1984938 ChemDiv2_002818 COc1ccc(cc1Cl)N2C(=O)c3nccnc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A03 compound treatment 0.198 0.0123 0.38 0.187 0.00248 0.14 0.3692 0.9118 1984939 ChemDiv2_002819 Cc1cccc(NC(=O)C2NC(=O)CC2c3ccccc3)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A04 compound treatment 0.198 0.0123 0.38 0.204 0.0195 1.13 1.0635 0.8957 1984940 ChemDiv2_002820 CCOc1cc(cc(OCC)c1OCC)c2noc(N)c2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A05 compound treatment 0.199 0.0133 0.41 0.196 0.0115 0.66 0.7585 0.9731 1984941 ChemDiv2_002821 CCOC(=O)N1CCN(CC1)c2cnn(c3nc4ccccc4s3)c(=O)c2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A06 compound treatment 0.187 0.00131 0.04 0.182 -0.00252 -0.15 -0.0742 -0.4921 1984942 ChemDiv2_002822 CCC(C)N(C)Cc1cccc(c1)C2(O)CCN(CC2)S(=O)(=O)c3ccc(OC)c(OC)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A07 compound treatment 0.197 0.0113 0.35 0.186 0.00148 0.09 0.3066 0.8557 1360122 ChemDiv2_002823 CCOC(=O)CCCc1sc(N)nc1c2[nH]c(=O)[nH]c2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A08 compound treatment 0.193 0.00731 0.22 0.208 0.0235 1.36 1.1182 0.8132 1984943 ChemDiv2_002824 Fc1ccc(cc1)C(=O)N=c2[nH]c3ccccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A09 compound treatment 0.21 0.0243 0.75 0.228 0.0435 2.51 2.3047 0.8795 1984944 ChemDiv2_002825 CCOC(=O)N1CCC(CC1)N2C(=O)c3ccc(cc3C2=O)C(=O)Nc4ccc(OC)c(Cl)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A10 compound treatment 0.203 0.0173 0.53 0.205 0.0205 1.18 1.2131 0.935 1984945 ChemDiv2_002826 CC1CC(C)CN(C1)C(=O)CSc2nc3CCCc3c(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A11 compound treatment 0.199 0.0133 0.41 0.192 0.00748 0.43 0.5952 0.9996 1984946 ChemDiv2_002827 CCOC(=O)N1CCC(CC1)c2cc(O)n3nccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A12 compound treatment 0.202 0.0163 0.5 0.203 0.0185 1.07 1.1097 0.9407 1984947 ChemDiv2_002828 O=C(N1CCc2ccccc2C1)c3csc4CCCCc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A13 compound treatment 0.205 0.0193 0.59 0.2 0.0155 0.89 1.0524 0.9802 1984948 ChemDiv2_002829 Fc1ccc(NC(=O)c2ccc3C(=O)N(Cc4ccco4)C(=O)c3c2)c(F)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A14 compound treatment 0.203 0.0173 0.53 0.208 0.0235 1.36 1.3356 0.9166 1984949 ChemDiv2_002830 CCOc1ccc(NC2CCN(CC2)C(=O)C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A15 compound treatment 0.189 0.00331 0.1 0.193 0.00848 0.49 0.4185 0.8362 1984950 ChemDiv2_002831 OC(=O)Cc1coc(n1)c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A16 compound treatment 0.208 0.0223 0.69 0.202 0.0175 1.01 1.1993 0.9823 1984951 ChemDiv2_002832 CCOc1ccccc1CNC(=O)Cc2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A17 compound treatment 0.173 -0.0127 -0.39 0.178 -0.00652 -0.38 -0.542 -0.9998 1984952 ChemDiv2_002833 CCOC(=O)N1CCC(CC1)NCC2C(Oc3ccc(Cl)cc3)C(=O)N2c4ccccc4C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A18 compound treatment 0.208 0.0223 0.69 0.204 0.0195 1.13 1.281 0.9719 1984953 ChemDiv2_002834 COC(=O)c1cc2oc3ccccc3c2n1CC(=O)NCc4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A19 compound treatment 0.188 0.00231 0.07 0.195 0.0105 0.61 0.4785 0.7848 1984954 ChemDiv2_002835 CCOC(=O)CCc1c(C)nc2ncnn2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A20 compound treatment 0.192 0.00631 0.19 0.202 0.0175 1.01 0.8514 0.8279 1984955 ChemDiv2_002836 COc1cccc(CNC(=O)c2[nH]c(C)c(C(=O)NC3CCCCC3)c2C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A21 compound treatment 0.182 -0.00369 -0.11 0.203 0.0185 1.07 0.6747 0.6285 1984956 ChemDiv2_002837 COc1ccccc1C(=O)CC#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A22 compound treatment 0.198 0.0123 0.38 0.189 0.00448 0.26 0.4509 0.9828 1984957 ChemDiv2_002838 Fc1ccc(cc1)c2cc3c(=O)[nH]ncn3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A23 mock treatment 0.187 0.00131 0.04 0.198 0.0135 0.78 0.5793 0.7428 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 A24 mock treatment 0.198 0.0123 0.38 0.218 0.0335 1.93 1.6353 0.8298 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B01 compound treatment 0.197 0.0113 0.35 0.215 0.0305 1.76 1.491 0.8308 1984958 ChemDiv2_002839 CCOC(=O)N1CCC2(CC1)CC(=O)c3c(O2)ccc4oc(C(=O)OCC)c(C)c34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B02 compound treatment 0.188 0.00231 0.07 0.186 0.00148 0.09 0.1109 0.9957 1984959 ChemDiv2_002840 Cc1ccc(cc1N2CCCC2=O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B03 compound treatment 0.186 3.12E-4 0.01 0.211 0.0265 1.53 1.0885 0.7115 1984960 ChemDiv2_002841 OC(=O)c1ccc(c2ccco2)n1Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B04 compound treatment 0.207 0.0213 0.66 0.196 0.0115 0.66 0.9325 1.0 1984961 ChemDiv2_002842 CC1=Nc2cc(ccc2Sc3ccc(C)cc13)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B05 compound treatment 0.223 0.0373 1.15 0.218 0.0335 1.93 2.179 0.9689 1984962 ChemDiv2_002843 CC(C(=O)O)n1nc(c2ccccc2)c3cc(Cl)ccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B06 compound treatment 0.198 0.0123 0.38 0.191 0.00648 0.37 0.5326 1.0 1984963 ChemDiv2_002844 OC(=O)Cn1nc(c2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B07 compound treatment 0.181 -0.00469 -0.14 0.176 -0.00852 -0.49 -0.4498 -0.8774 1984964 ChemDiv2_002845 CCc1nn(CCCC(=O)N2CCc3ccccc3C2)c(=O)c4cc5occc5n14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B08 compound treatment 0.193 0.00731 0.22 0.193 0.00848 0.49 0.5055 0.9376 1984965 ChemDiv2_002846 CN1CCC(=CC1)c2c[nH]c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B09 compound treatment 0.187 0.00131 0.04 0.185 4.84E-4 0.03 0.0483 0.9839 1984966 ChemDiv2_002847 Nc1cccnc1N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B10 compound treatment 0.189 0.00331 0.1 0.194 0.00948 0.55 0.4594 0.8245 1984967 ChemDiv2_002848 OC(=O)Cn1cccc1C(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B11 compound treatment 0.179 -0.00669 -0.21 0.182 -0.00252 -0.15 -0.2482 -0.9855 1984968 ChemDiv2_002849 Clc1ccc(nn1)N2CCC=CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B12 compound treatment 0.194 0.00831 0.26 0.191 0.00648 0.37 0.4456 0.9827 1984969 ChemDiv2_002850 Cc1ccc(C)n1c2nnc(SCCCC(=O)O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B13 compound treatment 0.185 -6.88E-4 -0.02 0.176 -0.00852 -0.49 -0.3628 -0.7368 1984970 ChemDiv2_002851 Cc1nc2cc(C)c(C)cc2n1CCCN 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B14 compound treatment 0.191 0.00531 0.16 0.185 4.84E-4 0.03 0.1353 0.8162 1984971 ChemDiv2_002852 CCC(C)C(NCc1cccc(Br)c1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B15 compound treatment 0.194 0.00831 0.26 0.192 0.00748 0.43 0.4864 0.9686 1984972 ChemDiv2_002853 O=C(NC1CCCC1)C2CCN(Cc3cnn(c3n4cccc4)c5ccccc5)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B16 compound treatment 0.186 3.12E-4 0.01 0.18 -0.00452 -0.26 -0.1777 -0.6806 1984973 ChemDiv2_002854 COc1ccc(CNCC2CCC(CC2)C(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B17 compound treatment 0.202 0.0163 0.5 0.2 0.0155 0.89 0.9871 0.9626 1984974 ChemDiv2_002855 OC(=O)Cn1nc(cc1c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B18 compound treatment 0.175 -0.0107 -0.33 0.177 -0.00752 -0.43 -0.5394 -0.9906 1984975 ChemDiv2_002856 CC(=O)N1CCC2(CC1)CC(=O)c3cc(O)ccc3O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B19 compound treatment 0.189 0.00331 0.1 0.188 0.00348 0.2 0.2143 0.9503 1260824 ChemDiv2_002857 CCC(Sc1nc2ccccc2c(=O)n1CCc3ccc(OC)c(OC)c3)C(=O)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B20 compound treatment 0.197 0.0113 0.35 0.198 0.0135 0.78 0.7967 0.934 1984976 ChemDiv2_002858 Cc1ccc(C2=NCCNC2=O)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B21 compound treatment 0.188 0.00231 0.07 0.2 0.0155 0.89 0.6827 0.7609 1984977 ChemDiv2_002859 Cc1ccc2oc(nc2c1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B22 compound treatment 0.184 -0.00169 -0.05 0.183 -0.00152 -0.09 -0.0986 -0.9688 1984978 ChemDiv2_002860 O=c1ccc(n[nH]1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B23 mock treatment 0.192 0.00631 0.19 0.185 4.84E-4 0.03 0.157 0.8006 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 B24 mock treatment 0.195 0.00931 0.29 0.186 0.00148 0.09 0.2631 0.8801 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C01 compound treatment 0.185 -6.88E-4 -0.02 0.186 0.00148 0.09 0.0457 0.5172 1984979 ChemDiv2_002861 Cc1cc(C)n(n1)c2nc3cc(ccc3nc2Cl)C(=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C02 compound treatment 0.185 -6.88E-4 -0.02 0.176 -0.00852 -0.49 -0.3628 -0.7368 1984980 ChemDiv2_002862 CCOc1cc(cc(OCC)c1OCC)c2cc(N)n[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C03 compound treatment 0.176 -0.00969 -0.3 0.177 -0.00752 -0.43 -0.5176 -0.9831 1984981 ChemDiv2_002863 CC(C)(C)n1ncc(Cl)c(Cl)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C04 compound treatment 0.188 0.00231 0.07 0.182 -0.00252 -0.15 -0.0525 -0.3243 1984982 ChemDiv2_002864 Nc1onc(c1C#N)c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C05 compound treatment 0.268 0.0823 2.53 0.244 0.0595 3.44 4.2195 0.9887 1917726 ChemDiv2_002865 c1csc(c1)c2nnc(o2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C06 compound treatment 0.178 -0.00769 -0.24 0.175 -0.00952 -0.55 -0.5558 -0.929 1984983 ChemDiv2_002866 CCC(C)N(C)Cc1cccc(c1)C2(O)CCN(CC2)S(=O)(=O)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C07 compound treatment 0.18 -0.00569 -0.17 0.176 -0.00852 -0.49 -0.4715 -0.9032 1555086 ChemDiv2_002867 CC(C)(C)OC(=O)N1CCC(CC1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C08 compound treatment 0.128 -0.0577 -1.77 0.16 -0.0245 -1.42 -2.2558 -0.9938 1984984 ChemDiv2_002868 COc1ccc(cc1OC)C(=O)N=c2[nH]c3ccccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C09 compound treatment 0.107 -0.0787 -2.42 0.106 -0.0785 -4.54 -4.918 -0.9567 1984985 ChemDiv2_002869 CC(C)(C)OC(=O)N1CCC(CC1)c2cc(O)n(n2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C10 compound treatment 0.184 -0.00169 -0.05 0.187 0.00248 0.14 0.0647 0.4244 1984986 ChemDiv2_002870 CCC(Sc1nc2CCCc2c(=O)[nH]1)C(=O)NC3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C11 compound treatment 0.177 -0.00869 -0.27 0.18 -0.00452 -0.26 -0.3734 -0.9999 1007333 ChemDiv2_002871 CN1CCN(CC(O)c2ccccc2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C12 compound treatment 0.179 -0.00669 -0.21 0.174 -0.0105 -0.61 -0.5749 -0.8965 1984987 ChemDiv2_002872 CCCNC(=O)c1csc2CCCCCc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C13 compound treatment 0.184 -0.00169 -0.05 0.184 -5.16E-4 -0.03 -0.0578 -0.9654 1984988 ChemDiv2_002873 O=C(NCc1ccco1)c2ccc3C(=O)N(Cc4ccco4)C(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C14 compound treatment 0.177 -0.00869 -0.27 0.174 -0.0105 -0.61 -0.6184 -0.932 1984989 ChemDiv2_002874 OC(=O)C1CCN(CC1)C(=O)c2ccccc2C(=O)N3CCC(CC3)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C15 compound treatment 0.175 -0.0107 -0.33 0.18 -0.00452 -0.26 -0.4169 -0.9934 1984990 ChemDiv2_002875 COc1ccccc1CNc2ncccc2N3C(=O)CCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C16 compound treatment 0.222 0.0363 1.12 0.213 0.0285 1.65 1.953 0.9822 1984991 ChemDiv2_002876 Brc1ccccc1CNC(=O)Cc2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C17 compound treatment 0.197 0.0113 0.35 0.2 0.0155 0.89 0.8784 0.9154 1984992 ChemDiv2_002877 Cc1cccc(N2C(C(Oc3ccc(Cl)cc3Cl)C2=O)C(=O)O)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C18 compound treatment 0.175 -0.0107 -0.33 0.177 -0.00752 -0.43 -0.5394 -0.9906 1984993 ChemDiv2_002878 CCc1n[nH]c(=O)c2cc3occc3n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C19 compound treatment 0.178 -0.00769 -0.24 0.18 -0.00452 -0.26 -0.3516 -0.9988 1984994 ChemDiv2_002879 Cc1nc2ncnn2c(C)c1CCC(=O)Oc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C20 compound treatment 0.183 -0.00269 -0.08 0.18 -0.00452 -0.26 -0.2429 -0.8877 1984995 ChemDiv2_002880 CC1CC(C)CN(CCCNC(=O)c2[nH]c(C)c(C(=O)NC3CCCCC3)c2C)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C21 compound treatment 0.182 -0.00369 -0.11 0.187 0.00248 0.14 0.0213 0.1162 1223686 ChemDiv2_002881 CCOc1ccc(NC(=O)c2cccnc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C22 compound treatment 0.175 -0.0107 -0.33 0.178 -0.00652 -0.38 -0.4986 -0.9977 1096318 ChemDiv2_002882 N#Cc1ccccc1NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C23 mock treatment 0.176 -0.00969 -0.3 0.172 -0.0125 -0.72 -0.7219 -0.9232 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 C24 mock treatment 0.178 -0.00769 -0.24 0.195 0.0105 0.61 0.261 0.4015 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D01 compound treatment 0.194 0.00831 0.26 0.191 0.00648 0.37 0.4456 0.9827 1984996 ChemDiv2_002883 Cc1nc2cc(ccc2n1C3CCCC3)S(=O)(=O)N4CCC(CC4)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D02 compound treatment 0.19 0.00431 0.13 0.186 0.00148 0.09 0.1544 0.9777 1984997 ChemDiv2_002884 Cc1ccc(cc1)C(C#N)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D03 compound treatment 0.184 -0.00169 -0.05 0.189 0.00448 0.26 0.1464 0.5544 1984998 ChemDiv2_002885 CCOC(=O)Cn1nc2n(Cc3ccc(C)cc3)c4ccccc4n2c(=O)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D04 compound treatment 0.191 0.00531 0.16 0.192 0.00748 0.43 0.4212 0.9114 1984999 ChemDiv2_002886 COC(=O)c1ccc(cc1O)N2CCCC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D05 compound treatment 0.173 -0.0127 -0.39 0.178 -0.00652 -0.38 -0.542 -0.9998 1985000 ChemDiv2_002887 C(N1CCC(=CC1)c2c[nH]c3ccccc23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D06 compound treatment 0.18 -0.00569 -0.17 0.18 -0.00452 -0.26 -0.3081 -0.9811 1985001 ChemDiv2_002888 OC(=O)CCCn1nc(c2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D07 compound treatment 0.183 -0.00269 -0.08 0.185 4.84E-4 0.03 -0.0387 -0.4433 1985002 ChemDiv2_002889 CCc1nn(CCCC(=O)NCc2ccc(OC)cc2)c(=O)c3cc4occc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D08 compound treatment 0.192 0.00631 0.19 0.188 0.00348 0.2 0.2796 0.9998 1985003 ChemDiv2_002890 CN(C1CCCCC1)c2nnc(N)s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D09 compound treatment 0.179 -0.00669 -0.21 0.183 -0.00152 -0.09 -0.2074 -0.9276 1470679 ChemDiv2_002891 CN(CC(=O)O)S(=O)(=O)c1ccc2OCCOc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D10 compound treatment 0.177 -0.00869 -0.27 0.182 -0.00252 -0.15 -0.2917 -0.959 1985004 ChemDiv2_002892 OC(=O)C1CCN(CC1)c2ncnc3c2sc4cccc(F)c43 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D11 compound treatment 0.181 -0.00469 -0.14 0.192 0.00748 0.43 0.2037 0.4471 1985005 ChemDiv2_002893 O=c1c2ccccc2nc3ccc(nn13)N4CCCC5CCCCC54 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D12 compound treatment 0.186 3.12E-4 0.01 0.187 0.00248 0.14 0.1082 0.7528 1985006 ChemDiv2_002894 COC(=O)c1sc2ccccc2c1C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D13 compound treatment 0.186 3.12E-4 0.01 0.179 -0.00552 -0.32 -0.2185 -0.6855 1985007 ChemDiv2_002895 CN(C1CCCCC1)c2ccc3nc4ccccc4c(=O)n3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D14 compound treatment 0.185 -6.88E-4 -0.02 0.191 0.00648 0.37 0.2499 0.6661 1985008 ChemDiv2_002896 CCC(C)C(NCc1cccc(C)c1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D15 compound treatment 0.189 0.00331 0.1 0.195 0.0105 0.61 0.5002 0.8146 1985009 ChemDiv2_002897 CC(C)NC(=O)C1CCN(Cc2cnn(c2n3cccc3)c4ccccc4)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D16 compound treatment 0.193 0.00731 0.22 0.202 0.0175 1.01 0.8731 0.8439 1985010 ChemDiv2_002898 COC(=O)c1c[nH]n2c(NC3CCCCC3)c(nc12)c4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D17 compound treatment 0.224 0.0383 1.18 0.227 0.0425 2.45 2.5683 0.9435 1647037 ChemDiv2_002899 OC(=O)c1cc2nc(cc(c3ccccc3)n2n1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D18 compound treatment 0.182 -0.00369 -0.11 0.181 -0.00352 -0.2 -0.2238 -0.9621 1985011 ChemDiv2_002900 CC1CCCN(C1)S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D19 compound treatment 0.185 -6.88E-4 -0.02 0.188 0.00348 0.2 0.1273 0.6293 1637309 ChemDiv2_002901 Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)N4CCCC4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D20 compound treatment 0.184 -0.00169 -0.05 0.181 -0.00352 -0.2 -0.1803 -0.8602 1985012 ChemDiv2_002902 CC1CCN(CC1)S(=O)(=O)N2CCC(CC2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D21 compound treatment 0.186 3.12E-4 0.01 0.19 0.00548 0.32 0.2308 0.7282 1985013 ChemDiv2_002903 OC(=O)c1ccc2n(cnc2c1)C3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D22 compound treatment 0.183 -0.00269 -0.08 0.178 -0.00652 -0.38 -0.3246 -0.8423 1985014 ChemDiv2_002904 CCOC(=O)Cn1nc(ccc1=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D23 mock treatment 0.184 -0.00169 -0.05 0.188 0.00348 0.2 0.1056 0.5081 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 D24 mock treatment 0.18 -0.00569 -0.17 0.188 0.00348 0.2 0.0186 0.0698 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E01 compound treatment 0.19 0.00431 0.13 0.196 0.0115 0.66 0.5628 0.832 1985015 ChemDiv2_002905 CCOC(=O)c1nnc(Cc2ccc(Cl)cc2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E02 compound treatment 0.189 0.00331 0.1 0.189 0.00448 0.26 0.2552 0.9169 1075469 ChemDiv2_002906 Cc1ccn(n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E03 compound treatment 0.191 0.00531 0.16 0.187 0.00248 0.14 0.217 0.9979 1985016 ChemDiv2_002907 NC(=O)c1nnc(Cc2ccc(Cl)cc2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E04 compound treatment 0.177 -0.00869 -0.27 0.181 -0.00352 -0.2 -0.3325 -0.9908 1985017 ChemDiv2_002908 O=c1[nH]c2cccnc2n1Cc3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E05 compound treatment 0.203 0.0173 0.53 0.194 0.00948 0.55 0.7638 0.9999 1087068 ChemDiv2_002909 Clc1cnn(c2ccccc2)c(=O)c1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E06 compound treatment 0.188 0.00231 0.07 0.198 0.0135 0.78 0.601 0.7685 1985018 ChemDiv2_002910 Cc1[nH]c2ccccc2c1C3CCNCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E07 compound treatment 0.192 0.00631 0.19 0.185 4.84E-4 0.03 0.157 0.8006 1985019 ChemDiv2_002911 CCOC(=O)CC(=O)C1CCN(CC1)C(=O)OC(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E08 compound treatment 0.19 0.00431 0.13 0.178 -0.00652 -0.38 -0.1723 -0.4319 1985020 ChemDiv2_002912 COc1ccc2cc3c(NC(=O)COc4cccc(C)c4)n[nH]c3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E09 compound treatment 0.191 0.00531 0.16 0.182 -0.00252 -0.15 0.0128 0.0584 1985021 ChemDiv2_002913 CCOC(=O)N1CCC(CC1)C(=O)/C(=N/O)/C(=O)OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E10 compound treatment 0.199 0.0133 0.41 0.195 0.0105 0.61 0.7177 0.9818 1985022 ChemDiv2_002914 COc1ccc(CNC(=O)CN2C(=O)C(=C(c3ccc(C)cc3)S2(=O)=O)C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E11 compound treatment 0.198 0.0123 0.38 0.204 0.0195 1.13 1.0635 0.8957 1985023 ChemDiv2_002915 CCOC(=O)c1[nH]cc(c1N2CCOCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E12 compound treatment 0.19 0.00431 0.13 0.187 0.00248 0.14 0.1952 0.9992 1985024 ChemDiv2_002916 O=C(NCC1CCCO1)c2csc3CCCCCc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E13 compound treatment 0.181 -0.00469 -0.14 0.178 -0.00652 -0.38 -0.3681 -0.9133 1985025 ChemDiv2_002917 CCC(=O)Nc1ccccc1C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E14 compound treatment 0.185 -6.88E-4 -0.02 0.185 4.84E-4 0.03 0.0048 0.1373 1985026 ChemDiv2_002918 CC(C(=O)O)n1nc(C)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E15 compound treatment 0.193 0.00731 0.22 0.193 0.00848 0.49 0.5055 0.9376 1985027 ChemDiv2_002919 COc1ccccc1Cn2cnc3cccnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E16 compound treatment 0.189 0.00331 0.1 0.23 0.0455 2.63 1.9297 0.734 1985028 ChemDiv2_002920 Brc1cccc(CNC(=O)Cc2cccs2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E17 compound treatment 0.19 0.00431 0.13 0.187 0.00248 0.14 0.1952 0.9992 1985029 ChemDiv2_002921 CCn1c(C)c(CCC(=O)O)c(=O)n2nc(cc12)c3ccccc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E18 compound treatment 0.186 3.12E-4 0.01 0.182 -0.00252 -0.15 -0.096 -0.6589 1985030 ChemDiv2_002922 CCOC(=O)CCCn1ncn2c3ccoc3cc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E19 compound treatment 0.181 -0.00469 -0.14 0.183 -0.00152 -0.09 -0.1639 -0.9715 1985031 ChemDiv2_002923 OCC(=O)c1ccc2cc[nH]c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E20 compound treatment 0.231 0.0453 1.39 0.229 0.0445 2.57 2.8022 0.9587 1985032 ChemDiv2_002924 Clc1ccccc1CNC(=O)c2nsc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E21 compound treatment 0.189 0.00331 0.1 0.192 0.00748 0.43 0.3777 0.8505 1985033 ChemDiv2_002925 OC(=O)c1cccc2CN(Cc3cccnc3)C(=O)c21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E22 compound treatment 0.183 -0.00269 -0.08 0.185 4.84E-4 0.03 -0.0387 -0.4433 1985034 ChemDiv2_002926 COC(=O)Cn1c2ccccc2c3nc(=O)cc(C)n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E23 mock treatment 0.184 -0.00169 -0.05 0.183 -0.00152 -0.09 -0.0986 -0.9688 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 E24 mock treatment 0.189 0.00331 0.1 0.199 0.0145 0.84 0.6636 0.7874 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F01 compound treatment 0.211 0.0253 0.78 0.213 0.0285 1.65 1.7138 0.9416 1985035 ChemDiv2_002927 Cc1nn2c(SCC(=O)O)cc(C)nc2c1c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F02 compound treatment 0.188 0.00231 0.07 0.185 4.84E-4 0.03 0.0701 0.9167 1985036 ChemDiv2_002928 Cc1nc(N)[nH]c(=O)c1CCO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F03 compound treatment 0.233 0.0473 1.46 0.227 0.0425 2.45 2.764 0.9689 1985037 ChemDiv2_002929 OC(=O)Cn1ncc2c3ccccc3n(Cc4ccc(Cl)cc4)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F04 compound treatment 0.192 0.00631 0.19 0.184 -5.16E-4 -0.03 0.1162 0.5916 1985038 ChemDiv2_002930 COC(=O)c1ccc2S(=O)C(OC(=O)C)C(=O)N(Cc3ccc(C)cc3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F05 compound treatment 0.171 -0.0147 -0.45 0.169 -0.0155 -0.9 -0.9531 -0.9497 1985039 ChemDiv2_002931 C1CC(=CCN1)c2c[nH]c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F06 compound treatment 0.189 0.00331 0.1 0.192 0.00748 0.43 0.3777 0.8505 1985040 ChemDiv2_002932 Cc1ccc(/N=C\2/NC(=O)CC(S2)C(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F07 compound treatment 0.193 0.00731 0.22 0.191 0.00648 0.37 0.4238 0.9702 1985041 ChemDiv2_002933 O=C(CCCn1ncn2c3ccoc3cc2c1=O)NC4CCCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F08 compound treatment 0.194 0.00831 0.26 0.188 0.00348 0.2 0.3231 0.993 1985042 ChemDiv2_002934 CN(Cc1ccccc1)c2nnc(N)s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F09 compound treatment 0.187 0.00131 0.04 0.197 0.0125 0.72 0.5384 0.7455 1985043 ChemDiv2_002935 CC1CCCCN1Cc2ccc(cc2)c3nn[nH]n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F10 compound treatment 0.189 0.00331 0.1 0.185 4.84E-4 0.03 0.0918 0.869 1985044 ChemDiv2_002936 COC(=O)Cn1cccc1C(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F11 compound treatment 0.181 -0.00469 -0.14 0.187 0.00248 0.14 -5.0E-4 -0.0024 1985045 ChemDiv2_002937 O=c1c2ccccc2nc3ccc(nn13)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F12 compound treatment 0.199 0.0133 0.41 0.219 0.0345 1.99 1.6979 0.835 1985046 ChemDiv2_002938 Cc1ccccc1CSc2ncc(C#N)c(=N)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F13 compound treatment 0.197 0.0113 0.35 0.194 0.00948 0.55 0.6334 0.976 1985047 ChemDiv2_002939 COc1ccc(C(=O)CCC(=O)Nc2cccnc2)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F14 compound treatment 0.186 3.12E-4 0.01 0.196 0.0115 0.66 0.4758 0.7173 1985048 ChemDiv2_002940 CCOc1ccc(CNC(CC(C)C)C(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F15 compound treatment 0.191 0.00531 0.16 0.197 0.0125 0.72 0.6254 0.8459 1985049 ChemDiv2_002941 O=C(NCCc1ccccc1)C2CCN(Cc3cnn(c3n4cccc4)c5ccccc5)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F16 compound treatment 0.173 -0.0127 -0.39 0.183 -0.00152 -0.09 -0.3378 -0.8448 1985050 ChemDiv2_002942 OC(=O)c1ccc2Sc3ccccc3C(=N)Nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F17 compound treatment 0.208 0.0223 0.69 0.212 0.0275 1.59 1.6077 0.9296 1985051 ChemDiv2_002943 COc1ccc(NC(=O)c2sc(=S)n3c4ccsc4c(=O)[nH]c23)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F18 compound treatment 0.193 0.00731 0.22 0.201 0.0165 0.95 0.8323 0.8507 1985052 ChemDiv2_002944 CCOC(=O)C1CCN(CC1)c2nc3ccccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F19 compound treatment 0.19 0.00431 0.13 0.19 0.00548 0.32 0.3178 0.9253 1985053 ChemDiv2_002945 CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1Cc3ccco3)C(=O)Nc4ccccc4OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F20 compound treatment 0.183 -0.00269 -0.08 0.191 0.00648 0.37 0.2064 0.5381 1985054 ChemDiv2_002946 Fc1ccc(Cn2cccc2C#N)c(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F21 compound treatment 0.198 0.0123 0.38 0.22 0.0355 2.05 1.717 0.8238 1985055 ChemDiv2_002947 OC(=O)CNc1ccc(Cl)cc1C(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F22 compound treatment 0.186 3.12E-4 0.01 0.187 0.00248 0.14 0.1082 0.7528 1985056 ChemDiv2_002948 OC(=O)Cn1nc(ccc1=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F23 mock treatment 0.186 3.12E-4 0.01 0.18 -0.00452 -0.26 -0.1777 -0.6806 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 F24 mock treatment 0.194 0.00831 0.26 0.207 0.0225 1.3 1.0991 0.8304 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G01 compound treatment 0.177 -0.00869 -0.27 0.179 -0.00552 -0.32 -0.4142 -0.9962 1985057 ChemDiv2_002949 CC(C)n1nnc(CC(=O)N)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G02 compound treatment 0.185 -6.88E-4 -0.02 0.193 0.00848 0.49 0.3315 0.676 1985058 ChemDiv2_002950 Nc1cc(no1)c2ccc(Br)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G03 compound treatment 0.189 0.00331 0.1 0.185 4.84E-4 0.03 0.0918 0.869 1985059 ChemDiv2_002951 CCc1ccccc1NC(=O)C2NC(=O)CC2c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G04 compound treatment 0.187 0.00131 0.04 0.185 4.84E-4 0.03 0.0483 0.9839 1985060 ChemDiv2_002952 Cc1ccc2[nH]c3C(CCCc3c2c1)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G05 compound treatment 0.188 0.00231 0.07 0.192 0.00748 0.43 0.3559 0.8125 1985061 ChemDiv2_002953 COc1ccc(NC(=O)C(N(C(=O)C)c2ccc(C)cc2)c3ccccn3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G06 compound treatment 0.233 0.0473 1.46 0.23 0.0455 2.63 2.8866 0.9612 1985062 ChemDiv2_002954 COc1ccc(cc1)c2cc3nc(C4CCN(CC4)C(=O)OC(C)(C)C)c(cn3n2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G07 compound treatment 0.186 3.12E-4 0.01 0.18 -0.00452 -0.26 -0.1777 -0.6806 1985063 ChemDiv2_002955 CCOC(=O)N1CCC(CC1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G08 compound treatment 0.183 -0.00269 -0.08 0.183 -0.00152 -0.09 -0.1204 -0.9996 1985064 ChemDiv2_002956 COC(=O)c1cc(NC(=O)CSCCc2ccccn2)cc(c1)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G09 compound treatment 0.187 0.00131 0.04 0.192 0.00748 0.43 0.3342 0.7698 1985065 ChemDiv2_002957 CCOC(=O)N1CCC(CC1)N2C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G10 compound treatment 0.187 0.00131 0.04 0.187 0.00248 0.14 0.13 0.8722 1985066 ChemDiv2_002958 NS(=O)(=O)c1ccc(CCNC(=O)c2csc3CCCCc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G11 compound treatment 0.208 0.0223 0.69 0.203 0.0185 1.07 1.2401 0.9772 1985067 ChemDiv2_002959 O=C(NCc1ccco1)c2cc(c(s2)N3CCOCC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G12 compound treatment 0.19 0.00431 0.13 0.194 0.00948 0.55 0.4811 0.8536 1985068 ChemDiv2_002960 COC(=O)c1c(sc2CN(CCc12)C(=O)C)n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G13 compound treatment 0.187 0.00131 0.04 0.181 -0.00352 -0.2 -0.1151 -0.5557 1985069 ChemDiv2_002961 COc1ccccc1c2cc(N)[nH]n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G14 compound treatment 0.181 -0.00469 -0.14 0.184 -5.16E-4 -0.03 -0.123 -0.8356 1985070 ChemDiv2_002962 Cc1nn(CC(=O)O)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G15 compound treatment 0.182 -0.00369 -0.11 0.184 -5.16E-4 -0.03 -0.1013 -0.8636 1985071 ChemDiv2_002963 Cc1nc2cc(nn2c(C)c1CC(=O)O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G16 compound treatment 0.188 0.00231 0.07 0.186 0.00148 0.09 0.1109 0.9957 1985072 ChemDiv2_002964 CN(CC(=O)NCc1cccc(F)c1)C(=O)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G17 compound treatment 0.184 -0.00169 -0.05 0.178 -0.00652 -0.38 -0.3028 -0.7971 1985073 ChemDiv2_002965 Cc1ccccc1N2C(CNCC3CCCO3)C(Oc4ccc(Cl)cc4)C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G18 compound treatment 0.176 -0.00969 -0.3 0.195 0.0105 0.61 0.2175 0.3223 1985074 ChemDiv2_002966 CCc1cc2c(cc3c(=O)[nH]nc(CC)n23)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G19 compound treatment 0.188 0.00231 0.07 0.176 -0.00852 -0.49 -0.2975 -0.5986 1985075 ChemDiv2_002967 COc1ccc(NC(=O)CC2=C(CCC2=O)c3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G20 compound treatment 0.177 -0.00869 -0.27 0.183 -0.00152 -0.09 -0.2508 -0.8922 1985076 ChemDiv2_002968 Cc1cc(C)c2N(CC(=O)O)C(=O)CSc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G21 compound treatment 0.18 -0.00569 -0.17 0.18 -0.00452 -0.26 -0.3081 -0.9811 1985077 ChemDiv2_002969 OC(=O)c1ncccc1C(=O)NC2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G22 compound treatment 0.175 -0.0107 -0.33 0.18 -0.00452 -0.26 -0.4169 -0.9934 1985078 ChemDiv2_002970 COC(=O)Cn1ncn2cccc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G23 mock treatment 0.185 -6.88E-4 -0.02 0.183 -0.00152 -0.09 -0.0769 -0.8533 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 G24 mock treatment 0.177 -0.00869 -0.27 0.191 0.00648 0.37 0.0759 0.165 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H01 compound treatment 0.209 0.0233 0.72 0.211 0.0265 1.53 1.5886 0.9404 1985079 ChemDiv2_002971 OC(=O)c1c(sc2CCCc12)n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H02 compound treatment 0.199 0.0133 0.41 0.2 0.0155 0.89 0.9219 0.9373 1985080 ChemDiv2_002972 CC(=O)N(C(=O)C)c1cc(ccc1Sc2ccc(Br)cc2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H03 compound treatment 0.158 -0.0277 -0.85 0.168 -0.0165 -0.95 -1.2767 -0.9984 1985081 ChemDiv2_002973 O=c1[nH]ncc2c3ccccc3n(Cc4ccccc4)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H04 compound treatment 0.187 0.00131 0.04 0.184 -5.16E-4 -0.03 0.0075 0.1487 1985082 ChemDiv2_002974 COC(=O)c1cnn2c(=O)c3CN(Cc4ccccc4)C(=O)c3[nH]c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H05 compound treatment 0.227 0.0413 1.27 0.219 0.0345 1.99 2.3068 0.9764 1985083 ChemDiv2_002975 CCC(C(=O)O)n1nc(c2ccccc2)c3cc(Cl)ccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H06 compound treatment 0.182 -0.00369 -0.11 0.189 0.00448 0.26 0.1029 0.3641 1985084 ChemDiv2_002976 Cc1cc(sc1C)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H07 compound treatment 0.186 3.12E-4 0.01 0.198 0.0135 0.78 0.5575 0.7158 1985085 ChemDiv2_002977 COc1ccc(CCNC(=O)CCCn2ncn3c4ccoc4cc3c2=O)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H08 compound treatment 0.188 0.00231 0.07 0.191 0.00648 0.37 0.3151 0.8266 1985086 ChemDiv2_002978 Nc1nnc(s1)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H09 compound treatment 0.178 -0.00769 -0.24 0.177 -0.00752 -0.43 -0.4742 -0.9592 1696165 ChemDiv2_002979 CC(C(=O)O)n1cnc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H10 compound treatment 0.185 -6.88E-4 -0.02 0.199 0.0145 0.84 0.5766 0.689 1985087 ChemDiv2_002980 OCc1cnn(c1n2cccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H11 compound treatment 0.19 0.00431 0.13 0.189 0.00448 0.26 0.2769 0.9517 1985088 ChemDiv2_002981 O=c1c2ccccc2nc3ccc(NCc4cccs4)nn13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H12 compound treatment 0.186 3.12E-4 0.01 0.192 0.00748 0.43 0.3125 0.7226 1985089 ChemDiv2_002982 NC(CSCc1cccc(Br)c1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H13 compound treatment 0.196 0.0103 0.32 0.187 0.00248 0.14 0.3257 0.9357 1985090 ChemDiv2_002983 Fc1ccc(cc1)C(=O)CCC(=O)Nc2cccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H14 compound treatment 0.189 0.00331 0.1 0.193 0.00848 0.49 0.4185 0.8362 1985091 ChemDiv2_002984 Cc1c(NCc2ccccc2)cccc1C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H15 compound treatment 0.182 -0.00369 -0.11 0.187 0.00248 0.14 0.0213 0.1162 1985092 ChemDiv2_002985 Cc1ccc(NC(=O)C2CCN(Cc3cnn(c3n4cccc4)c5ccccc5)CC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H16 compound treatment 0.184 -0.00169 -0.05 0.188 0.00348 0.2 0.1056 0.5081 1985093 ChemDiv2_002986 Cc1ccccc1Cc2c(C)nc3ncnn3c2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H17 compound treatment 0.189 0.00331 0.1 0.187 0.00248 0.14 0.1735 0.9859 1985094 ChemDiv2_002987 Fc1ccccc1Cn2c(=O)c3ccccc3n4nncc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H18 compound treatment 0.187 0.00131 0.04 0.185 4.84E-4 0.03 0.0483 0.9839 1985095 ChemDiv2_002988 OC(=O)C1CCN(CC1)c2nc3ccccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H19 compound treatment 0.183 -0.00269 -0.08 0.192 0.00748 0.43 0.2472 0.5617 1985096 ChemDiv2_002989 CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1Cc3ccco3)C(=O)NCc4ccc(C)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H20 compound treatment 0.189 0.00331 0.1 0.188 0.00348 0.2 0.2143 0.9503 1985097 ChemDiv2_002990 NC(=O)c1cccn1Cc2ccccc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H21 compound treatment 0.179 -0.00669 -0.21 0.178 -0.00652 -0.38 -0.4116 -0.9596 1671372 ChemDiv2_002991 OC(=O)CN(CC(=O)O)S(=O)(=O)c1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H22 compound treatment 0.174 -0.0117 -0.36 0.179 -0.00552 -0.32 -0.4795 -0.9982 1985098 ChemDiv2_002992 Cc1ccc(cc1)c2ccc(=O)[nH]n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H23 mock treatment 0.187 0.00131 0.04 0.184 -5.16E-4 -0.03 0.0075 0.1487 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 H24 mock treatment 0.182 -0.00369 -0.11 0.179 -0.00552 -0.32 -0.3055 -0.9033 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I01 compound treatment 0.184 -0.00169 -0.05 0.19 0.00548 0.32 0.1873 0.5835 1985099 ChemDiv2_002993 OC(=O)C1NC(=O)CC1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I02 compound treatment 0.2 0.0143 0.44 0.198 0.0135 0.78 0.862 0.9635 1985100 ChemDiv2_002994 COc1cccc(c1)c2noc(N)c2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I03 compound treatment 0.192 0.00631 0.19 0.187 0.00248 0.14 0.2387 0.9889 1985101 ChemDiv2_002995 CCOc1ccc(NC(=O)C2NC(=O)CC2c3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I04 compound treatment 0.185 -6.88E-4 -0.02 0.181 -0.00352 -0.2 -0.1586 -0.7765 1985102 ChemDiv2_002996 CCOC(=O)N1CCN(CC1)C2CCCc3c2[nH]c4ccc(C)cc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I05 compound treatment 0.184 -0.00169 -0.05 0.194 0.00948 0.55 0.3506 0.6373 1985103 ChemDiv2_002997 Cn1cccc1C2=NCCO2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I06 compound treatment 0.189 0.00331 0.1 0.19 0.00548 0.32 0.296 0.8896 1985104 ChemDiv2_002998 COC(=O)c1cc(=O)n(CC=C)c(=NCC=C)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I07 compound treatment 0.191 0.00531 0.16 0.206 0.0215 1.24 0.993 0.7934 1985105 ChemDiv2_002999 CC(C)(C)OC(=O)N1CCC(CC1)c2cc(O)n[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I08 compound treatment 0.194 0.00831 0.26 0.193 0.00848 0.49 0.5273 0.954 1985106 ChemDiv2_003000 COc1ccc(cc1OC)C2OC(=O)CC2C(=O)NCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I09 compound treatment 0.195 0.00931 0.29 0.189 0.00448 0.26 0.3856 0.9987 1985107 ChemDiv2_003001 CCOC(=O)N1CCC(CC1)c2nc(C)sc2C(=O)OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I10 compound treatment 0.195 0.00931 0.29 0.193 0.00848 0.49 0.549 0.9673 1985108 ChemDiv2_003002 O=C(NCCN1CCOCC1)c2csc3CCCCc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I11 compound treatment 0.186 3.12E-4 0.01 0.186 0.00148 0.09 0.0674 0.7815 1985109 ChemDiv2_003003 Cc1nc2cc(nn2c(C)c1CCC(=O)O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I12 compound treatment 0.192 0.00631 0.19 0.198 0.0135 0.78 0.688 0.8571 1985110 ChemDiv2_003004 CC(=O)N1CCC(CC1)Nc2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I13 compound treatment 0.182 -0.00369 -0.11 0.19 0.00548 0.32 0.1438 0.4274 1985111 ChemDiv2_003005 Cc1nc2ncnn2c(C)c1CCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I14 compound treatment 0.199 0.0133 0.41 0.194 0.00948 0.55 0.6768 0.9897 1985112 ChemDiv2_003006 O=C(Nc1nnc(s1)N2CCCCCC2)c3csc4CCCCc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I15 compound treatment 0.183 -0.00269 -0.08 0.188 0.00348 0.2 0.0838 0.3854 1985113 ChemDiv2_003007 Cc1cc(N)n(n1)C(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I16 compound treatment 0.187 0.00131 0.04 0.192 0.00748 0.43 0.3342 0.7698 1985114 ChemDiv2_003008 CN(CC(=O)NCc1ccccc1F)C(=O)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I17 compound treatment 0.184 -0.00169 -0.05 0.179 -0.00552 -0.32 -0.262 -0.8116 1985115 ChemDiv2_003009 CCOC(=O)N1CCC(CC1)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I18 compound treatment 0.19 0.00431 0.13 0.191 0.00648 0.37 0.3586 0.9026 1985116 ChemDiv2_003010 CC(NC(=O)CSCc1cccs1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I19 compound treatment 0.184 -0.00169 -0.05 0.187 0.00248 0.14 0.0647 0.4244 1985117 ChemDiv2_003011 CC(C)(C)OC(=O)N1CCC(CC1)c2c(cnn2c3ccccc3)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I20 compound treatment 0.207 0.0213 0.66 0.208 0.0235 1.36 1.4226 0.9443 1985118 ChemDiv2_003012 OC(=O)CNc1nnc(s1)n2cccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I21 compound treatment 0.184 -0.00169 -0.05 0.179 -0.00552 -0.32 -0.262 -0.8116 1985119 ChemDiv2_003013 COC(=O)C(O)C(Sc1ccccc1N)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I22 compound treatment 0.182 -0.00369 -0.11 0.181 -0.00352 -0.2 -0.2238 -0.9621 1985120 ChemDiv2_003014 COc1cc(N)c(cc1OC)/C(=N/O)/N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I23 mock treatment 0.184 -0.00169 -0.05 0.184 -5.16E-4 -0.03 -0.0578 -0.9654 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 I24 mock treatment 0.188 0.00231 0.07 0.171 -0.0135 -0.78 -0.5017 -0.64 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J01 compound treatment 0.19 0.00431 0.13 0.199 0.0145 0.84 0.6853 0.8091 1985121 ChemDiv2_003015 Cc1n(Cc2ccccc2)c(C)c3c(=O)[nH]ncc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J02 compound treatment 0.186 3.12E-4 0.01 0.186 0.00148 0.09 0.0674 0.7815 1985122 ChemDiv2_003016 CC(=O)Nc1cc(ccc1Sc2ccccc2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J03 compound treatment 0.197 0.0113 0.35 0.194 0.00948 0.55 0.6334 0.976 1985123 ChemDiv2_003017 CCOC(=O)CN1CCOc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J04 compound treatment 0.194 0.00831 0.26 0.196 0.0115 0.66 0.6498 0.9141 1985124 ChemDiv2_003018 Clc1ccccc1c2cc(=O)[nH]c3CCCc32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J05 compound treatment 0.17 -0.0157 -0.48 0.177 -0.00752 -0.43 -0.6481 -0.9986 1985125 ChemDiv2_003019 CC(C(=O)O)n1c2ccccc2c3cn[nH]c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J06 compound treatment 0.189 0.00331 0.1 0.197 0.0125 0.72 0.5819 0.7991 1985126 ChemDiv2_003020 CC1CCCC(C)N1c2nnc(N)s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J07 compound treatment 0.183 -0.00269 -0.08 0.197 0.0125 0.72 0.4514 0.622 1985127 ChemDiv2_003021 Fc1ccc(cc1)c2nc(CC(=O)NCc3ccccc3)co2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J08 compound treatment 0.187 0.00131 0.04 0.19 0.00548 0.32 0.2525 0.7908 1985128 ChemDiv2_003022 CC(C)CN(CC(C)C)c1nnc(N)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J09 compound treatment 0.178 -0.00769 -0.24 0.17 -0.0145 -0.84 -0.76 -0.8725 1985129 ChemDiv2_003023 Clc1ccc(nn1)N2CCCC3CCCCC32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J10 compound treatment 0.19 0.00431 0.13 0.188 0.00348 0.2 0.2361 0.9795 1985130 ChemDiv2_003024 ClCc1cnn(c1n2cccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J11 compound treatment 0.23 0.0443 1.36 0.232 0.0475 2.74 2.903 0.9479 1985131 ChemDiv2_003025 COc1ccc(CNc2ccc3nc4ccc(C)cc4c(=O)n3n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J12 compound treatment 0.179 -0.00669 -0.21 0.184 -5.16E-4 -0.03 -0.1665 -0.8012 1384775 ChemDiv2_003026 OC(=O)c1ccc(CNCc2ccccc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J13 compound treatment 0.192 0.00631 0.19 0.199 0.0145 0.84 0.7288 0.8486 1985132 ChemDiv2_003027 COc1ccc(CNC(=O)CCCn2ncc3ccc(C)cc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J14 compound treatment 0.199 0.0133 0.41 0.207 0.0225 1.3 1.2078 0.887 1985133 ChemDiv2_003028 CCOC(=O)Cc1ccc(NCc2ccc(Cl)cc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J15 compound treatment 0.179 -0.00669 -0.21 0.184 -5.16E-4 -0.03 -0.1665 -0.8012 1985134 ChemDiv2_003029 CCOC(=O)N1CCC(CC1)NC(=O)CCC(=O)N2CCOc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J16 compound treatment 0.18 -0.00569 -0.17 0.182 -0.00252 -0.15 -0.2264 -0.9958 1985135 ChemDiv2_003030 OC(=O)c1ccc(NCc2ccco2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J17 compound treatment 0.185 -6.88E-4 -0.02 0.177 -0.00752 -0.43 -0.3219 -0.7407 1985136 ChemDiv2_003031 Cc1ccc(Cn2c(=O)c3ccccc3n4nncc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J18 compound treatment 0.179 -0.00669 -0.21 0.18 -0.00452 -0.26 -0.3299 -0.9931 1985137 ChemDiv2_003032 OC(=O)C1CCN(CC1)S(=O)(=O)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J19 compound treatment 0.181 -0.00469 -0.14 0.182 -0.00252 -0.15 -0.2047 -1.0 1985138 ChemDiv2_003033 CN(C)C(=O)c1sc2nc(SCC(=O)NCc3ccco3)n(CCc4ccccc4)c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J20 compound treatment 0.186 3.12E-4 0.01 0.183 -0.00152 -0.09 -0.0551 -0.6257 1985139 ChemDiv2_003034 Cc1ccc(C)c(Cn2cccc2C#N)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J21 compound treatment 0.174 -0.0117 -0.36 0.177 -0.00752 -0.43 -0.5611 -0.9956 1985140 ChemDiv2_003035 OC(=O)CSc1ccc(nn1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J22 compound treatment 0.182 -0.00369 -0.11 0.179 -0.00552 -0.32 -0.3055 -0.9033 1985141 ChemDiv2_003036 Cc1ccc(CS(=O)(=O)CCC(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J23 mock treatment 0.183 -0.00269 -0.08 0.18 -0.00452 -0.26 -0.2429 -0.8877 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 J24 mock treatment 0.183 -0.00269 -0.08 0.176 -0.00852 -0.49 -0.4063 -0.8145 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K01 compound treatment 0.191 0.00531 0.16 0.192 0.00748 0.43 0.4212 0.9114 1985142 ChemDiv2_003037 CC(NC(=O)Cc1nnn[nH]1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K02 compound treatment 0.193 0.00731 0.22 0.191 0.00648 0.37 0.4238 0.9702 1985143 ChemDiv2_003038 Cc1ccccc1c2noc(N)c2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K03 compound treatment 0.184 -0.00169 -0.05 0.185 4.84E-4 0.03 -0.0169 -0.2873 1985144 ChemDiv2_003039 Clc1cccc(Nc2cnn(c3nc4ccccc4s3)c(=O)c2Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K04 compound treatment 0.186 3.12E-4 0.01 0.193 0.00848 0.49 0.3533 0.7208 1985145 ChemDiv2_003040 COc1cccc(c1)c2nn3c(C)cc(C)nc3c2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K05 compound treatment 0.179 -0.00669 -0.21 0.193 0.00848 0.49 0.2011 0.3783 1985146 ChemDiv2_003041 Cn1cccc1C2=NC(C)(C)CO2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K06 compound treatment 0.188 0.00231 0.07 0.191 0.00648 0.37 0.3151 0.8266 1985147 ChemDiv2_003042 COC(=O)c1cc(=O)n(Cc2ccccc2)c(=NCc3ccccc3)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K07 compound treatment 0.194 0.00831 0.26 0.199 0.0145 0.84 0.7723 0.8829 1985148 ChemDiv2_003043 CCOC(=O)N1CCC(CC1)c2[nH]nc(O)c2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K08 compound treatment 0.178 -0.00769 -0.24 0.181 -0.00352 -0.2 -0.3108 -0.9971 1985149 ChemDiv2_003044 CNC(=O)c1ccc2Sc3c(C)ccc(C)c3C(=Nc2c1)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K09 compound treatment 0.187 0.00131 0.04 0.191 0.00648 0.37 0.2934 0.7788 1985150 ChemDiv2_003045 CCOC(=O)N1CCC(CC1)NC(=O)c2cc(ccc2CO)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K10 compound treatment 0.188 0.00231 0.07 0.193 0.00848 0.49 0.3968 0.8013 1985151 ChemDiv2_003046 O=C(NCCN1CCCCCC1)c2csc3CCCCc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K11 compound treatment 0.193 0.00731 0.22 0.192 0.00748 0.43 0.4647 0.9536 1985152 ChemDiv2_003047 OC(=O)c1cc(c(s1)N2CCOCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K12 compound treatment 0.19 0.00431 0.13 0.202 0.0175 1.01 0.8079 0.7932 1985153 ChemDiv2_003048 CCc1nnc(SCC(=O)OC)c2cc3sccc3n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K13 compound treatment 0.186 3.12E-4 0.01 0.194 0.00948 0.55 0.3941 0.7194 1985154 ChemDiv2_003049 COc1ccccc1Cn2c(=O)[nH]c3cccnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K14 compound treatment 0.201 0.0153 0.47 0.205 0.0205 1.18 1.1696 0.9185 1985155 ChemDiv2_003050 CC1CCCCN1c2nnc(NC(=O)c3csc4CCCCc34)s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K15 compound treatment 0.181 -0.00469 -0.14 0.179 -0.00552 -0.32 -0.3272 -0.9357 1985156 ChemDiv2_003051 CC(C)NCC1C(Oc2ccc(Cl)cc2)C(=O)N1c3ccccc3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K16 compound treatment 0.197 0.0113 0.35 0.194 0.00948 0.55 0.6334 0.976 1985157 ChemDiv2_003052 OC(=O)Cn1ncc2CCc3occc3-c21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K17 compound treatment 0.186 3.12E-4 0.01 0.185 4.84E-4 0.03 0.0266 0.8986 1985158 ChemDiv2_003053 O=C(NC1CCCCC1)C2N(Cc3ccc4OCOc4c3)C(=O)Cn5cccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K18 compound treatment 0.182 -0.00369 -0.11 0.181 -0.00352 -0.2 -0.2238 -0.9621 1985159 ChemDiv2_003054 O=C(CN1C(=O)c2ccccc2Sc3ccccc13)NCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K19 compound treatment 0.18 -0.00569 -0.17 0.181 -0.00352 -0.2 -0.2673 -0.9972 1985160 ChemDiv2_003055 OC(=O)c1ccc(C(=O)NCc2ccco2)c(c1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K20 compound treatment 0.179 -0.00669 -0.21 0.178 -0.00652 -0.38 -0.4116 -0.9596 1985161 ChemDiv2_003056 CC(N1C(=O)CSc2ncccc12)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K21 compound treatment 0.196 0.0103 0.32 0.195 0.0105 0.61 0.6524 0.9545 1985162 ChemDiv2_003057 OC1C(Sc2ccccc2NC1=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K22 compound treatment 0.177 -0.00869 -0.27 0.178 -0.00652 -0.38 -0.4551 -0.9859 1985163 ChemDiv2_003058 OC(=O)Cn1cc2CCCCCc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K23 mock treatment 0.18 -0.00569 -0.17 0.178 -0.00652 -0.38 -0.3898 -0.9393 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 K24 mock treatment 0.19 0.00431 0.13 0.184 -5.16E-4 -0.03 0.0727 0.5348 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L01 compound treatment 0.209 0.0233 0.72 0.208 0.0235 1.36 1.4661 0.9556 1985164 ChemDiv2_003059 Cc1[nH]c(C)c2c(=O)n(ncc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L02 compound treatment 0.185 -6.88E-4 -0.02 0.181 -0.00352 -0.2 -0.1586 -0.7765 1985165 ChemDiv2_003060 CCC(=O)Nc1cc(ccc1Sc2ccccc2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L03 compound treatment 0.234 0.0483 1.49 0.233 0.0485 2.8 3.0308 0.956 1985166 ChemDiv2_003061 Cc1cc(C)c(Cn2c3ccccc3c4cnn(CC(=O)O)c(=O)c24)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L04 compound treatment 0.188 0.00231 0.07 0.189 0.00448 0.26 0.2334 0.8691 1985167 ChemDiv2_003062 COc1ccc2oc(=O)sc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L05 compound treatment 0.184 -0.00169 -0.05 0.192 0.00748 0.43 0.269 0.6178 1985168 ChemDiv2_003063 CC1CCCCC1NCc2c(C)[nH]c(C)c2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L06 compound treatment 0.206 0.0203 0.62 0.203 0.0185 1.07 1.1967 0.9674 1985169 ChemDiv2_003064 CCC1=Nc2cc(ccc2Sc3ccccc13)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L07 compound treatment 0.187 0.00131 0.04 0.192 0.00748 0.43 0.3342 0.7698 1985170 ChemDiv2_003065 Fc1ccc(cc1)c2nc(CC(=O)N3CCOCC3)co2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L08 compound treatment 0.187 0.00131 0.04 0.189 0.00448 0.26 0.2117 0.8076 1985171 ChemDiv2_003066 CC1CC(C)CN(C1)c2nnc(N)s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L09 compound treatment 0.187 0.00131 0.04 0.177 -0.00752 -0.43 -0.2784 -0.6386 1985172 ChemDiv2_003067 CC1CN(CC(C)O1)c2ccc(Cl)nn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L10 compound treatment 0.185 -6.88E-4 -0.02 0.196 0.0115 0.66 0.4541 0.6842 1985173 ChemDiv2_003068 OC(=O)CSCc1cnn(c1n2cccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L11 compound treatment 0.194 0.00831 0.26 0.195 0.0105 0.61 0.609 0.9265 1985174 ChemDiv2_003069 COc1ccc(cc1)c2noc(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L12 compound treatment 0.188 0.00231 0.07 0.191 0.00648 0.37 0.3151 0.8266 1660940 ChemDiv2_003070 CCOC(=O)C1CCC(CNCc2ccccc2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L13 compound treatment 0.201 0.0153 0.47 0.211 0.0265 1.53 1.4147 0.8839 1985175 ChemDiv2_003071 Cc1ccc2cnn(CC(=O)N3CCc4ccccc4C3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L14 compound treatment 0.188 0.00231 0.07 0.189 0.00448 0.26 0.2334 0.8691 1985176 ChemDiv2_003072 CCOC(=O)CNCc1ccc(Cl)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L15 compound treatment 0.192 0.00631 0.19 0.198 0.0135 0.78 0.688 0.8571 1985177 ChemDiv2_003073 CC1CC(C)CN(CCCNC(=O)C2CCCN(C2)c3nnc(s3)N4CCCC4=O)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L16 compound treatment 0.183 -0.00269 -0.08 0.189 0.00448 0.26 0.1247 0.4587 1074372 ChemDiv2_003074 CCOC(=O)CCCc1c[nH]c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L17 compound treatment 0.176 -0.00969 -0.3 0.186 0.00148 0.09 -0.1501 -0.4841 1985178 ChemDiv2_003075 COc1ccccc1c2nnn3c2[nH]c(=O)c4ccccc43 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L18 compound treatment 0.179 -0.00669 -0.21 0.175 -0.00952 -0.55 -0.5341 -0.9101 1177068 ChemDiv2_003076 CN(CC(=O)O)c1ccccc1C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L19 compound treatment 0.189 0.00331 0.1 0.189 0.00448 0.26 0.2552 0.9169 1648414 ChemDiv2_003077 CC1CCCCN1C(=O)c2ccc3C(=O)N(CCC4=CCCCC4)C(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L20 compound treatment 0.186 3.12E-4 0.01 0.185 4.84E-4 0.03 0.0266 0.8986 1033125 ChemDiv2_003078 NC(=O)CSc1ccc(Cl)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L21 compound treatment 0.191 0.00531 0.16 0.189 0.00448 0.26 0.2987 0.9753 1985179 ChemDiv2_003079 CC1CCCCC1n2cnc3cc(ccc23)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L22 compound treatment 0.182 -0.00369 -0.11 0.183 -0.00152 -0.09 -0.1421 -0.9918 1985180 ChemDiv2_003080 OC(=O)CCS(=O)(=O)Cc1cccc(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L23 mock treatment 0.19 0.00431 0.13 0.187 0.00248 0.14 0.1952 0.9992 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 L24 mock treatment 0.191 0.00531 0.16 0.187 0.00248 0.14 0.217 0.9979 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M01 compound treatment 0.208 0.0223 0.69 0.201 0.0165 0.95 1.1585 0.9871 1985181 ChemDiv2_003081 COc1ccc2nc(Cl)c3nnnn3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M02 compound treatment 0.195 0.00931 0.29 0.191 0.00648 0.37 0.4673 0.9912 1985182 ChemDiv2_003082 COC(=O)c1c(N)onc1c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M03 compound treatment 0.184 -0.00169 -0.05 0.185 4.84E-4 0.03 -0.0169 -0.2873 1985183 ChemDiv2_003083 COc1ccc(CCNC(=O)C2NC(=O)CC2c3ccccc3)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M04 compound treatment 0.191 0.00531 0.16 0.191 0.00648 0.37 0.3803 0.9309 1985184 ChemDiv2_003084 COc1ccc(Cn2c(CCC(=O)O)nc3cccnc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M05 compound treatment 0.187 0.00131 0.04 0.191 0.00648 0.37 0.2934 0.7788 1985185 ChemDiv2_003085 CCC1COC(=N1)c2cccn2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M06 compound treatment 0.188 0.00231 0.07 0.191 0.00648 0.37 0.3151 0.8266 1985186 ChemDiv2_003086 COC(=O)c1cc(=O)n(C2CC2)c(=NC3CC3)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M07 compound treatment 0.184 -0.00169 -0.05 0.19 0.00548 0.32 0.1873 0.5835 1985187 ChemDiv2_003087 Oc1cc([nH]n1)C2CCNCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M08 compound treatment 0.19 0.00431 0.13 0.192 0.00748 0.43 0.3994 0.8834 1985188 ChemDiv2_003088 CCC(Sc1nc2CCCCc2c(=O)[nH]1)C(=O)Nc3ccccc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M09 compound treatment 0.162 -0.0237 -0.73 0.177 -0.00752 -0.43 -0.8221 -0.9694 1985189 ChemDiv2_003089 CCOC(=O)N1CCC(CC1)NC(=O)c2cc(ccc2CO)C(=O)Nc3ccc(C)c(F)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M10 compound treatment 0.186 3.12E-4 0.01 0.186 0.00148 0.09 0.0674 0.7815 1985190 ChemDiv2_003090 CC1CCCC(C)N1CCCNC(=O)c2csc3CCCCc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M11 compound treatment 0.182 -0.00369 -0.11 0.182 -0.00252 -0.15 -0.183 -0.9925 1003359 ChemDiv2_003091 Cc1ccccc1N2C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M12 compound treatment 0.18 -0.00569 -0.17 0.186 0.00148 0.09 -0.0631 -0.3238 1985191 ChemDiv2_003092 COC(=O)c1sccc1n2cccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M13 compound treatment 0.19 0.00431 0.13 0.205 0.0205 1.18 0.9304 0.7815 1985192 ChemDiv2_003093 COc1ccccc1Cn2c(=O)c(C)nc3cccnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M14 compound treatment 0.22 0.0343 1.06 0.212 0.0275 1.59 1.8687 0.9803 1985193 ChemDiv2_003094 CCCOc1ccc(CNC(=O)Cc2cccs2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M15 compound treatment 0.188 0.00231 0.07 0.186 0.00148 0.09 0.1109 0.9957 1985194 ChemDiv2_003095 CCOC(=O)CCc1c(C)n(CC)c2cc(nn2c1=O)c3ccccc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M16 compound treatment 0.181 -0.00469 -0.14 0.18 -0.00452 -0.26 -0.2864 -0.9609 1985195 ChemDiv2_003096 Cc1c(oc2CCc3cn[nH]c3-c12)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M17 compound treatment 0.194 0.00831 0.26 0.198 0.0135 0.78 0.7315 0.8924 1985196 ChemDiv2_003097 CC1CCC(CC1)NC(=O)C2N(C(=O)Cn3cccc23)c4cccc(F)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M18 compound treatment 0.182 -0.00369 -0.11 0.184 -5.16E-4 -0.03 -0.1013 -0.8636 1985197 ChemDiv2_003098 Clc1ccccc1NC(=O)C2CCN(Cc3cnn(c3n4cccc4)c5ccccc5)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M19 compound treatment 0.176 -0.00969 -0.3 0.173 -0.0115 -0.67 -0.681 -0.9344 1985198 ChemDiv2_003099 CCOC(=O)c1nc([nH]c1C)c2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M20 compound treatment 0.177 -0.00869 -0.27 0.181 -0.00352 -0.2 -0.3325 -0.9908 1985199 ChemDiv2_003100 COc1ccc(cc1)c2cc3c(=O)[nH]ncn3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M21 compound treatment 0.184 -0.00169 -0.05 0.181 -0.00352 -0.2 -0.1803 -0.8602 1985200 ChemDiv2_003101 OCc1nccnc1C(=O)NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M22 compound treatment 0.184 -0.00169 -0.05 0.188 0.00348 0.2 0.1056 0.5081 1985201 ChemDiv2_003102 COc1cc2[nH]n3c(C)cc(=O)nc3c2cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M23 mock treatment 0.182 -0.00369 -0.11 0.171 -0.0135 -0.78 -0.6322 -0.8014 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 M24 mock treatment 0.184 -0.00169 -0.05 0.178 -0.00652 -0.38 -0.3028 -0.7971 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N01 compound treatment 0.197 0.0113 0.35 0.19 0.00548 0.32 0.47 0.9989 1985202 ChemDiv2_003103 Cc1n(Cc2ccccc2)c(C)c3c(=O)n(CC(=O)O)ncc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N02 compound treatment 0.181 -0.00469 -0.14 0.189 0.00448 0.26 0.0812 0.2739 1985203 ChemDiv2_003104 OC(=O)c1ccc(CS(=O)c2ccccc2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N03 compound treatment 0.178 -0.00769 -0.24 0.179 -0.00552 -0.32 -0.3925 -0.9892 1985204 ChemDiv2_003105 COC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N04 compound treatment 0.183 -0.00269 -0.08 0.19 0.00548 0.32 0.1655 0.5057 1985205 ChemDiv2_003106 COc1ccccc1c2cc(=O)[nH]c3CCCCc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N05 compound treatment 0.182 -0.00369 -0.11 0.195 0.0105 0.61 0.348 0.5649 1985206 ChemDiv2_003107 CCOc1ccc(CCNCc2c(C)[nH]c(C)c2C(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N06 compound treatment 0.188 0.00231 0.07 0.194 0.00948 0.55 0.4376 0.7923 1044815 ChemDiv2_003108 O=C(c1ccc[nH]1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N07 compound treatment 0.185 -6.88E-4 -0.02 0.186 0.00148 0.09 0.0457 0.5172 1985207 ChemDiv2_003109 CS(=O)(=O)n1c(=O)oc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N08 compound treatment 0.185 -6.88E-4 -0.02 0.19 0.00548 0.32 0.209 0.6584 1985208 ChemDiv2_003110 Nc1nnc(s1)N2CCc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N09 compound treatment 0.18 -0.00569 -0.17 0.186 0.00148 0.09 -0.0631 -0.3238 1985209 ChemDiv2_003111 Clc1ccc2nc3ccc(nn3c(=O)c2c1)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N10 compound treatment 0.191 0.00531 0.16 0.188 0.00348 0.2 0.2578 0.9947 1985210 ChemDiv2_003112 CCOC(=O)COc1ccc2OC3(CCCCC3)CC(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N11 compound treatment 0.197 0.0113 0.35 0.193 0.00848 0.49 0.5925 0.9859 1985211 ChemDiv2_003113 O=c1c2ccccc2nc3ccc(NCc4ccco4)nn13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N12 compound treatment 0.204 0.0183 0.56 0.196 0.0115 0.66 0.8673 0.9967 1594192 ChemDiv2_003114 OC(=O)c1ccccc1NCc2ccncc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N13 compound treatment 0.19 0.00431 0.13 0.197 0.0125 0.72 0.6037 0.8234 1985212 ChemDiv2_003115 Cc1ccc2cnn(CC(=O)N3CCCCC3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N14 compound treatment 0.188 0.00231 0.07 0.189 0.00448 0.26 0.2334 0.8691 1985213 ChemDiv2_003116 OC(=O)C1CCC(CNCc2cccc(Br)c2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N15 compound treatment 0.185 -6.88E-4 -0.02 0.196 0.0115 0.66 0.4541 0.6842 1985214 ChemDiv2_003117 CCOC(=O)N1CCN(CC1)S(=O)(=O)c2cc(C(=O)OCC)n(C)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N16 compound treatment 0.194 0.00831 0.26 0.199 0.0145 0.84 0.7723 0.8829 1985215 ChemDiv2_003118 OC(=O)CCC1CC(=O)Nc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N17 compound treatment 0.184 -0.00169 -0.05 0.19 0.00548 0.32 0.1873 0.5835 1985216 ChemDiv2_003119 O=c1[nH]c2c(nnn2c3ccccc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N18 compound treatment 0.182 -0.00369 -0.11 0.182 -0.00252 -0.15 -0.183 -0.9925 1985217 ChemDiv2_003120 CC(C)N1C(CCC1=O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N19 compound treatment 0.192 0.00631 0.19 0.189 0.00448 0.26 0.3204 0.9899 1449954 ChemDiv2_003121 CC1CCCN(C1)C(=O)c2ccc3C(=O)N(CCC4=CCCCC4)C(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N20 compound treatment 0.183 -0.00269 -0.08 0.187 0.00248 0.14 0.043 0.2597 1985218 ChemDiv2_003122 OC(=O)COc1ccc2OC3(CCCCC3)CC(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N21 compound treatment 0.182 -0.00369 -0.11 0.185 4.84E-4 0.03 -0.0604 -0.5174 1985219 ChemDiv2_003123 CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N22 compound treatment 0.18 -0.00569 -0.17 0.185 4.84E-4 0.03 -0.1039 -0.5867 1985220 ChemDiv2_003124 OC(=O)c1cccn1Cc2ccccc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N23 mock treatment 0.179 -0.00669 -0.21 0.182 -0.00252 -0.15 -0.2482 -0.9855 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 N24 mock treatment 0.182 -0.00369 -0.11 0.181 -0.00352 -0.2 -0.2238 -0.9621 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O01 compound treatment 0.189 0.00331 0.1 0.187 0.00248 0.14 0.1735 0.9859 1985221 ChemDiv2_003125 OC(=O)Cc1nnn(n1)C2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O02 compound treatment 0.211 0.0253 0.78 0.195 0.0105 0.61 0.9786 0.9923 1985222 ChemDiv2_003126 CCOc1cc(cc(OCC)c1OCC)c2noc(N)c2C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O03 compound treatment 0.189 0.00331 0.1 0.184 -5.16E-4 -0.03 0.051 0.4801 1418235 ChemDiv2_003127 OC(=O)c1ccc(cc1)n2ncc(Cl)c(Cl)c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O04 compound treatment 0.185 -6.88E-4 -0.02 0.191 0.00648 0.37 0.2499 0.6661 1985223 ChemDiv2_003128 CCOC(=O)Cn1c(=O)n(Cc2ccco2)c3ncccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O05 compound treatment 0.195 0.00931 0.29 0.191 0.00648 0.37 0.4673 0.9912 1985224 ChemDiv2_003129 Cc1ccc(cc1N2CCCC2=O)C(=O)NC3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O06 compound treatment 0.196 0.0103 0.32 0.195 0.0105 0.61 0.6524 0.9545 1985225 ChemDiv2_003130 Fc1ccccc1C(=O)N=c2[nH]c3ccccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O07 compound treatment 0.15 -0.0357 -1.1 0.143 -0.0415 -2.4 -2.4717 -0.9372 1985226 ChemDiv2_003131 CCOC(=O)N1CCC(CC1)c2cc(O)n(n2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O08 compound treatment 0.192 0.00631 0.19 0.19 0.00548 0.32 0.3612 0.9724 1985227 ChemDiv2_003132 COC(=O)c1ccccc1NC(=O)CSc2nc3CCCCc3c(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O09 compound treatment 0.182 -0.00369 -0.11 0.19 0.00548 0.32 0.1438 0.4274 1361195 ChemDiv2_003133 CCOC(=O)N1CCC(CC1)NCc2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O10 compound treatment 0.181 -0.00469 -0.14 0.186 0.00148 0.09 -0.0413 -0.2464 1985228 ChemDiv2_003134 CC1CCCC(C)N1C(=O)c2csc3CCCCc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O11 compound treatment 0.19 0.00431 0.13 0.187 0.00248 0.14 0.1952 0.9992 1985229 ChemDiv2_003135 O=C1N(C(=O)c2ccccc12)c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O12 compound treatment 0.212 0.0263 0.81 0.199 0.0145 0.84 1.1638 0.9999 1985230 ChemDiv2_003136 OC(=O)CN1C(=O)c2cccnc2Sc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O13 compound treatment 0.195 0.00931 0.29 0.207 0.0225 1.3 1.1208 0.8428 1985231 ChemDiv2_003137 CCOC(=O)CN1Cc2cccc(C(=O)O)c2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O14 compound treatment 0.194 0.00831 0.26 0.192 0.00748 0.43 0.4864 0.9686 1985232 ChemDiv2_003138 Cc1ccccc1CNC(=O)Cc2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O15 compound treatment 0.192 0.00631 0.19 0.186 0.00148 0.09 0.1979 0.9325 1985233 ChemDiv2_003139 Cc1nn(c2nc(C)c(CCC(=O)O)c(C)c12)C(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O16 compound treatment 0.195 0.00931 0.29 0.202 0.0175 1.01 0.9166 0.8732 1985234 ChemDiv2_003140 CCOC(=O)CCCn1nc(C)n2c3ccsc3cc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O17 compound treatment 0.194 0.00831 0.26 0.19 0.00548 0.32 0.4047 0.9944 1985235 ChemDiv2_003141 CC1CCCCC1NC(=O)C2N(Cc3ccccc3)C(=O)Cn4cccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O18 compound treatment 0.186 3.12E-4 0.01 0.189 0.00448 0.26 0.1899 0.7328 1985236 ChemDiv2_003142 Cc1[nH]c(C(=O)N2CCCCC2)c(C)c1C(=O)NC3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O19 compound treatment 0.186 3.12E-4 0.01 0.182 -0.00252 -0.15 -0.096 -0.6589 1985237 ChemDiv2_003143 OC1N(Cc2ccccc2)C(=O)c3cccnc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O20 compound treatment 0.191 0.00531 0.16 0.192 0.00748 0.43 0.4212 0.9114 1985238 ChemDiv2_003144 CCOC(=O)C1CCN(CC1)c2nnc(s2)N3CCCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O21 compound treatment 0.184 -0.00169 -0.05 0.186 0.00148 0.09 0.0239 0.2386 1985239 ChemDiv2_003145 OC(=O)c1ncccc1C(=O)NCc2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O22 compound treatment 0.179 -0.00669 -0.21 0.182 -0.00252 -0.15 -0.2482 -0.9855 1985240 ChemDiv2_003146 CCOC(=O)N1CCC2(CC1)CC(=O)c3cc(O)ccc3O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O23 mock treatment 0.184 -0.00169 -0.05 0.182 -0.00252 -0.15 -0.1395 -0.9037 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 O24 mock treatment 0.183 -0.00269 -0.08 0.179 -0.00552 -0.32 -0.2837 -0.862 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P01 compound treatment 0.219 0.0333 1.02 0.226 0.0415 2.4 2.4187 0.9282 1985241 ChemDiv2_003147 Cc1cc(C(=O)O)c(C)n1Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P02 compound treatment 0.225 0.0393 1.21 0.224 0.0395 2.28 2.4675 0.9559 1985242 ChemDiv2_003148 COC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P03 compound treatment 0.199 0.0133 0.41 0.199 0.0145 0.84 0.8811 0.946 1985243 ChemDiv2_003149 COC(=O)Cn1ncc2c3ccccc3n(Cc4ccccc4)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P04 compound treatment 0.191 0.00531 0.16 0.191 0.00648 0.37 0.3803 0.9309 1985244 ChemDiv2_003150 CC(C)(C)NC(=O)c1cccs1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P05 compound treatment 0.194 0.00831 0.26 0.194 0.00948 0.55 0.5681 0.9398 1985245 ChemDiv2_003151 CC1CCC(CC1)NCc2c(C)n(Cc3ccccc3)c(C)c2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P06 compound treatment 0.198 0.0123 0.38 0.199 0.0145 0.84 0.8593 0.9358 1985246 ChemDiv2_003152 OC(=O)c1cc2CS(=O)(=O)Cc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P07 compound treatment 0.191 0.00531 0.16 0.196 0.0115 0.66 0.5846 0.8557 1417078 ChemDiv2_003153 C(c1ccco1)n2c(nc3ccccc23)c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P08 compound treatment 0.197 0.0113 0.35 0.189 0.00448 0.26 0.4291 0.9894 1985247 ChemDiv2_003154 OC(=O)c1cnn(c1n2cccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P09 compound treatment 0.202 0.0163 0.5 0.2 0.0155 0.89 0.9871 0.9626 1985248 ChemDiv2_003155 Clc1ccc(NCC2CCCCC2)nn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P10 compound treatment 0.202 0.0163 0.5 0.199 0.0145 0.84 0.9463 0.9701 1985249 ChemDiv2_003156 Cc1cc(C)c2c(c(sc2n1)C(=O)O)n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P11 compound treatment 0.196 0.0103 0.32 0.193 0.00848 0.49 0.5708 0.9778 1985250 ChemDiv2_003157 O=c1c2ccccc2nc3ccc(NC4CCCCC4)nn13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P12 compound treatment 0.191 0.00531 0.16 0.195 0.0105 0.61 0.5437 0.8669 1985251 ChemDiv2_003158 CC(C)C(NCc1c(Cl)cccc1Cl)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P13 compound treatment 0.198 0.0123 0.38 0.199 0.0145 0.84 0.8593 0.9358 1985252 ChemDiv2_003159 Cc1ccc2cnn(CC(=O)NCc3ccccc3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P14 compound treatment 0.185 -6.88E-4 -0.02 0.189 0.00448 0.26 0.1682 0.6472 1985253 ChemDiv2_003160 Cc1ccccc1CNCC2CCC(CC2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P15 compound treatment 0.187 0.00131 0.04 0.192 0.00748 0.43 0.3342 0.7698 1985254 ChemDiv2_003161 Cc1cc(C)n(CC(=O)O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P16 compound treatment 0.187 0.00131 0.04 0.188 0.00348 0.2 0.1708 0.8324 1985255 ChemDiv2_003162 COC(=O)c1cc(O)nc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P17 compound treatment 0.194 0.00831 0.26 0.187 0.00248 0.14 0.2822 0.9627 1985256 ChemDiv2_003163 COc1ccc(cc1)c2nnn3c2[nH]c(=O)c4ccccc43 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P18 compound treatment 0.19 0.00431 0.13 0.193 0.00848 0.49 0.4403 0.8673 1985257 ChemDiv2_003164 CCOC(=O)CN1C(=O)CSc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P19 compound treatment 0.188 0.00231 0.07 0.189 0.00448 0.26 0.2334 0.8691 1497865 ChemDiv2_003165 CCc1cc2c(C)cc(=O)oc2c3C(=O)COc31 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P20 compound treatment 0.188 0.00231 0.07 0.189 0.00448 0.26 0.2334 0.8691 1985258 ChemDiv2_003166 CC1CC(C)CC(C1)S(=O)(=O)N2CCC(CC2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P21 compound treatment 0.188 0.00231 0.07 0.189 0.00448 0.26 0.2334 0.8691 1985259 ChemDiv2_003167 Cc1ccc(cc1)S(=O)(=O)NCC(=O)NC2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P22 compound treatment 0.184 -0.00169 -0.05 0.19 0.00548 0.32 0.1873 0.5835 1985260 ChemDiv2_003168 CC(=O)n1cccc1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P23 mock treatment 0.192 0.00631 0.19 0.193 0.00848 0.49 0.4838 0.9178 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1377 P24 mock treatment 0.193 0.00731 0.22 0.189 0.00448 0.26 0.3422 0.9975 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A01 compound treatment 0.219 0.0319 0.98 0.207 0.0212 1.22 1.5586 0.9941 1279784 ChemDiv2_003169 COc1ccc(cc1)c2ccc(=O)[nH]n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A02 compound treatment 0.182 -0.00506 -0.16 0.194 0.00816 0.47 0.223 0.4495 1985261 ChemDiv2_003170 CCC(C)NC(=O)c1coc2nc3ccccc3nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A03 compound treatment 0.187 -6.25E-5 0.0 0.19 0.00416 0.24 0.1684 0.7014 1985262 ChemDiv2_003171 CCn1cc(C2=NCC(C)O2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A04 compound treatment 0.198 0.0109 0.34 0.201 0.0152 0.88 0.8569 0.9137 1985263 ChemDiv2_003172 COC(=O)c1sccc1N2C(C(=O)NC3CCC(C)CC3)c4cccn4CC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A05 compound treatment 0.192 0.00494 0.15 0.195 0.00916 0.53 0.4813 0.8748 1985264 ChemDiv2_003173 C1OC(=NC1c2ccccc2)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A06 compound treatment 0.199 0.0119 0.37 0.188 0.00216 0.12 0.3477 0.8968 1985265 ChemDiv2_003174 OC(=O)CCSc1nnc(c2cccnc2)n1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A07 compound treatment 0.197 0.00994 0.31 0.191 0.00516 0.3 0.4267 0.9999 1985266 ChemDiv2_003175 CCc1nn2c(cc(=O)nc2s1)C(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A08 compound treatment 0.194 0.00694 0.21 0.196 0.0102 0.59 0.5657 0.9062 1985267 ChemDiv2_003176 COC(=O)CS(=O)(=O)c1cc(Br)cc2CCN(C(=O)C)c21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A09 compound treatment 0.161 -0.0261 -0.8 0.163 -0.0228 -1.32 -1.4998 -0.9715 1626292 ChemDiv2_003177 Cc1ccccc1CS(=O)(=O)CC2Nc3cc(ccc3NC2=O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A10 compound treatment 0.186 -0.00106 -0.03 0.194 0.00816 0.47 0.31 0.6565 1985268 ChemDiv2_003178 COC(=O)c1ccc(cc1)n2cccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A11 compound treatment 0.196 0.00894 0.27 0.203 0.0172 0.99 0.8951 0.8704 1985269 ChemDiv2_003179 CC(C)(N1C(=O)c2ccccc2C1=O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A12 compound treatment 0.195 0.00794 0.24 0.19 0.00416 0.24 0.3424 1.0 1985270 ChemDiv2_003180 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)CCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A13 compound treatment 0.192 0.00494 0.15 0.19 0.00416 0.24 0.2771 0.9756 1985271 ChemDiv2_003181 CCOc1ccccc1CNC(=O)CCSCc2ccccc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A14 compound treatment 0.191 0.00394 0.12 0.196 0.0102 0.59 0.5004 0.8355 1985272 ChemDiv2_003182 OC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A15 compound treatment 0.19 0.00294 0.09 0.2 0.0142 0.82 0.6421 0.7805 1985273 ChemDiv2_003183 CC1CCCC(NC(=O)CNC(=O)c2cccs2)C1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A16 compound treatment 0.199 0.0119 0.37 0.197 0.0112 0.64 0.7152 0.9644 1392007 ChemDiv2_003184 COc1ccc(cc1)n2nc(C(=O)N3CCCc4ccccc34)c5ccccc5c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A17 compound treatment 0.2 0.0129 0.4 0.198 0.0122 0.7 0.7778 0.9638 1985274 ChemDiv2_003185 Clc1ccc(CSCCC(=O)NC2CCCC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A18 compound treatment 0.195 0.00794 0.24 0.208 0.0222 1.28 1.0775 0.8271 1985275 ChemDiv2_003186 COc1cc(cc(Br)c1OCc2ccccn2)C3NC(Cc4nc[nH]c34)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A19 compound treatment 0.192 0.00494 0.15 0.2 0.0142 0.82 0.6855 0.8243 1985276 ChemDiv2_003187 Fc1ccc(CSCC(=O)N2CCOCC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A20 compound treatment 0.198 0.0109 0.34 0.186 1.56E-4 0.01 0.2442 0.7258 1391920 ChemDiv2_003188 CN(C)c1ccc(CNCc2ccco2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A21 compound treatment 0.192 0.00494 0.15 0.201 0.0152 0.88 0.7264 0.8176 1985277 ChemDiv2_003189 Brc1ccc2[nH]c(=O)cc(C(=O)N3CCC4(CC3)OCCO4)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A22 compound treatment 0.193 0.00594 0.18 0.198 0.0122 0.7 0.6256 0.8623 1985278 ChemDiv2_003190 COc1ccc2-c3[nH]nc(C(=O)O)c3CCc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A23 mock treatment 0.185 -0.00206 -0.06 0.193 0.00716 0.41 0.2474 0.5917 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 A24 mock treatment 0.185 -0.00206 -0.06 0.211 0.0252 1.45 0.9826 0.6756 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B01 compound treatment 0.189 0.00194 0.06 0.202 0.0162 0.93 0.702 0.7507 1985279 ChemDiv2_003191 C1CNCC(C1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B02 compound treatment 0.188 9.38E-4 0.03 0.187 0.00116 0.07 0.0676 0.9295 1408148 ChemDiv2_003192 Nc1ccc2C(=O)N(CCO)C(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B03 compound treatment 0.189 0.00194 0.06 0.187 0.00116 0.07 0.0894 0.9984 1985280 ChemDiv2_003193 CCC1CCCCN1CCCN 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B04 compound treatment 0.194 0.00694 0.21 0.199 0.0132 0.76 0.6882 0.8719 1985281 ChemDiv2_003194 CCC(=O)Nc1cc(on1)C(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B05 compound treatment 0.197 0.00994 0.31 0.191 0.00516 0.3 0.4267 0.9999 1985282 ChemDiv2_003195 OC(=O)C1(CCCCC1)NCc2ccccc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B06 compound treatment 0.193 0.00594 0.18 0.191 0.00516 0.3 0.3397 0.9724 1494617 ChemDiv2_003196 Cc1cc(C)nc(SCCN2CCCC2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B07 compound treatment 0.187 -6.25E-5 0.0 0.195 0.00916 0.53 0.3726 0.7045 1985283 ChemDiv2_003197 Cc1ccc(CSCC(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B08 compound treatment 0.21 0.0229 0.71 0.202 0.0162 0.93 1.1587 0.9905 1739095 ChemDiv2_003198 O=c1[nH]n(c2ncnc3sc4CCCCc4c23)c(=O)c5ccccc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B09 compound treatment 0.202 0.0149 0.46 0.203 0.0172 0.99 1.0255 0.9389 1985284 ChemDiv2_003199 CCOc1ccc2OC3(CCCC3)CC(SCC(=O)O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B10 compound treatment 0.19 0.00294 0.09 0.193 0.00716 0.41 0.3562 0.8418 1313411 ChemDiv2_003200 O=C(Nc1c(nc2ncccn12)c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B11 compound treatment 0.195 0.00794 0.24 0.195 0.00916 0.53 0.5466 0.9384 1985285 ChemDiv2_003201 Nc1ccc(CN2CCCC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B12 compound treatment 0.188 9.38E-4 0.03 0.192 0.00616 0.36 0.2718 0.7619 1464209 ChemDiv2_003202 COC(=O)C1=C(C)NC2=C(C1c3cc4OCOc4cc3Br)C(=O)CCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B13 compound treatment 0.193 0.00594 0.18 0.203 0.0172 0.99 0.8298 0.8235 1326545 ChemDiv2_003203 CC(=C)C(C)(O)C#CCN1CCCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B14 compound treatment 0.187 -6.25E-5 0.0 0.187 0.00116 0.07 0.0459 0.6865 1779182 ChemDiv2_003204 CC(C)OC(=O)CNc1n[nH]c(=O)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B15 compound treatment 0.188 9.38E-4 0.03 0.189 0.00316 0.18 0.1493 0.8089 1915647 ChemDiv2_003205 Nc1c(cnn1c2ccccc2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B16 compound treatment 0.186 -0.00106 -0.03 0.192 0.00616 0.36 0.2283 0.6394 1383023 ChemDiv2_003206 Cn1c(=N)n(CC(=O)C(C)(C)C)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B17 compound treatment 0.171 -0.0161 -0.49 0.165 -0.0208 -1.2 -1.2006 -0.9226 1160479 ChemDiv2_003207 Oc1cccc(NC(=O)c2cccc(c2)S(=O)(=O)Nc3cccc(O)c3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B18 compound treatment 0.188 9.38E-4 0.03 0.189 0.00316 0.18 0.1493 0.8089 1709235 ChemDiv2_003208 CN(C)CCCN1C(SCC1=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B19 compound treatment 0.187 -6.25E-5 0.0 0.183 -0.00284 -0.16 -0.1175 -0.7153 1730812 ChemDiv2_003209 Oc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B20 compound treatment 0.234 0.0469 1.44 0.235 0.0492 2.84 3.0284 0.9508 1317969 ChemDiv2_003210 CC(=O)Nc1ccc2NC(C3CC=CC3c2c1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B21 compound treatment 0.189 0.00194 0.06 0.196 0.0102 0.59 0.4569 0.7749 1241622 ChemDiv2_003211 COC(=O)c1ccc(cc1)c2ncc(o2)c3ccc(cc3)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B22 compound treatment 0.184 -0.00306 -0.09 0.186 1.56E-4 0.01 -0.0602 -0.6364 1464945 ChemDiv2_003212 Oc1ccc(NC(=O)c2ccccc2)cc1c3nc4ccccc4o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B23 mock treatment 0.189 0.00194 0.06 0.185 -8.44E-4 -0.05 0.0077 0.0997 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 B24 mock treatment 0.188 9.38E-4 0.03 0.186 1.56E-4 0.01 0.0268 0.886 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C01 compound treatment 0.181 -0.00606 -0.19 0.181 -0.00484 -0.28 -0.3297 -0.9805 1985286 ChemDiv2_003213 CCOc1ccc2OC(C)(C)CC(NCCN3CCOCC3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C02 compound treatment 0.182 -0.00506 -0.16 0.183 -0.00284 -0.16 -0.2262 -0.9996 1985287 ChemDiv2_003214 CC1CCN(CCCNC(=O)c2coc3nc4ccccc4nc23)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C03 compound treatment 0.181 -0.00606 -0.19 0.181 -0.00484 -0.28 -0.3297 -0.9805 1985288 ChemDiv2_003215 O=C(NC1CC1)C2CSC(=N2)c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C04 compound treatment 0.178 -0.00906 -0.28 0.176 -0.00984 -0.57 -0.5991 -0.9462 1985289 ChemDiv2_003216 COc1ccc(C)cc1N2C(C(=O)NC3CCC(C)CC3)c4cccn4CC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C05 compound treatment 0.179 -0.00806 -0.25 0.177 -0.00884 -0.51 -0.5365 -0.9449 1985290 ChemDiv2_003217 OC(=O)C1CSC(=N1)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C06 compound treatment 0.175 -0.0121 -0.37 0.18 -0.00584 -0.34 -0.501 -0.9989 1985291 ChemDiv2_003218 COc1c(N)c2ccccc2[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C07 compound treatment 0.175 -0.0121 -0.37 0.169 -0.0168 -0.97 -0.9503 -0.9126 1985292 ChemDiv2_003219 COC(=O)c1cc(=O)[nH]c(SCc2cccc(C)c2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C08 compound treatment 0.194 0.00694 0.21 0.184 -0.00184 -0.11 0.0756 0.3169 1985293 ChemDiv2_003220 Cc1cc(C)c([nH]1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C09 compound treatment 0.174 -0.0131 -0.4 0.175 -0.0108 -0.63 -0.7269 -0.977 1985294 ChemDiv2_003221 OC(=O)CCS(=O)(=O)Cc1ccccc1F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C10 compound treatment 0.185 -0.00206 -0.06 0.185 -8.44E-4 -0.05 -0.0793 -0.9915 1985295 ChemDiv2_003222 Cc1ccc(CNC(=O)Cc2ccc(cc2)n3cccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C11 compound treatment 0.175 -0.0121 -0.37 0.177 -0.00884 -0.51 -0.6235 -0.9877 1985296 ChemDiv2_003223 CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)NC3CCCCC3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C12 compound treatment 0.178 -0.00906 -0.28 0.179 -0.00684 -0.4 -0.4766 -0.9854 1985297 ChemDiv2_003224 CC1CCCCN1S(=O)(=O)c2ccc3n(CC(=O)O)c(=O)oc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C13 compound treatment 0.191 0.00394 0.12 0.195 0.00916 0.53 0.4596 0.8471 1985298 ChemDiv2_003225 O=C(CCC1CC(=O)Nc2ccccc12)NCCC3=CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C14 compound treatment 0.18 -0.00706 -0.22 0.19 0.00416 0.24 0.0162 0.0499 1985299 ChemDiv2_003226 CCOC(=O)c1cc(c2ccc(F)cc2)n(CC(=O)NCCN(C)C)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C15 compound treatment 0.176 -0.0111 -0.34 0.176 -0.00984 -0.57 -0.6426 -0.9699 1985300 ChemDiv2_003227 CCOC(=O)N1CCC(CC1)NC(=O)CNC(=O)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C16 compound treatment 0.174 -0.0131 -0.4 0.18 -0.00584 -0.34 -0.5227 -0.9963 1398317 ChemDiv2_003228 CCOc1ccccc1N(C)C(=O)c2nn(c3ccc(OC)cc3OC)c(=O)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C17 compound treatment 0.181 -0.00606 -0.19 0.182 -0.00384 -0.22 -0.2888 -0.9962 1985301 ChemDiv2_003229 Clc1ccc(CSCCC(=O)NCc2cccnc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C18 compound treatment 0.178 -0.00906 -0.28 0.183 -0.00284 -0.16 -0.3132 -0.9682 1985302 ChemDiv2_003230 COc1ccccc1C/C(=N/O)/N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C19 compound treatment 0.181 -0.00606 -0.19 0.183 -0.00284 -0.16 -0.248 -0.998 1985303 ChemDiv2_003231 Cc1ccc(CCNC(=O)CSCc2ccc(F)cc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C20 compound treatment 0.177 -0.0101 -0.31 0.174 -0.0118 -0.68 -0.7026 -0.9357 1025810 ChemDiv2_003232 Nc1ccc(OCC(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C21 compound treatment 0.178 -0.00906 -0.28 0.179 -0.00684 -0.4 -0.4766 -0.9854 1985304 ChemDiv2_003233 CC(NC(=O)c1cc(=O)[nH]c2ccc(Br)cc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C22 compound treatment 0.173 -0.0141 -0.43 0.172 -0.0138 -0.8 -0.8712 -0.9584 1985305 ChemDiv2_003234 OC(=O)c1cc(n[nH]1)C2CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C23 mock treatment 0.179 -0.00806 -0.25 0.175 -0.0108 -0.63 -0.6182 -0.9177 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 C24 mock treatment 0.187 -6.25E-5 0.0 0.186 1.56E-4 0.01 0.005 0.5443 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D01 compound treatment 0.194 0.00694 0.21 0.19 0.00416 0.24 0.3206 0.9983 1985306 ChemDiv2_003235 OC(=O)CCS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D02 compound treatment 0.186 -0.00106 -0.03 0.19 0.00416 0.24 0.1466 0.6053 1345799 ChemDiv2_003236 Cc1ccc2occ(C(=O)c3ccccc3Cl)c(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D03 compound treatment 0.18 -0.00706 -0.22 0.192 0.00616 0.36 0.0978 0.2348 1985307 ChemDiv2_003237 CN(CCN)Cc1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D04 compound treatment 0.185 -0.00206 -0.06 0.189 0.00316 0.18 0.0841 0.4355 1985308 ChemDiv2_003238 Cc1c(C#N)c(N)nc(SCC(=O)c2ccc(Cl)cc2)c1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D05 compound treatment 0.183 -0.00406 -0.12 0.187 0.00116 0.07 -0.0411 -0.2903 1985309 ChemDiv2_003239 OC(=O)C1(CCCCC1)NCc2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D06 compound treatment 0.178 -0.00906 -0.28 0.18 -0.00584 -0.34 -0.4358 -0.9955 1659920 ChemDiv2_003240 CN(C)CCSc1nc2ccccc2n1CCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D07 compound treatment 0.183 -0.00406 -0.12 0.181 -0.00484 -0.28 -0.2862 -0.934 1985310 ChemDiv2_003241 OCC1Cc2ccccc2CN1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D08 compound treatment 0.179 -0.00806 -0.25 0.175 -0.0108 -0.63 -0.6182 -0.9177 1536419 ChemDiv2_003242 Oc1nc2SCCCn2c(=O)c1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D09 compound treatment 0.187 -6.25E-5 0.0 0.185 -8.44E-4 -0.05 -0.0358 -0.7344 1985311 ChemDiv2_003243 Cc1ccc2OC3(CCCC3)CC(SCC(=O)O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D10 compound treatment 0.179 -0.00806 -0.25 0.177 -0.00884 -0.51 -0.5365 -0.9449 1016637 ChemDiv2_003244 C(Cc1ccccc1)Sc2ncnc3[nH]cnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D11 compound treatment 0.187 -6.25E-5 0.0 0.185 -8.44E-4 -0.05 -0.0358 -0.7344 1985312 ChemDiv2_003245 COc1ccc(Nc2ncc(C(=O)O)c3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D12 compound treatment 0.183 -0.00406 -0.12 0.19 0.00416 0.24 0.0814 0.3008 1430303 ChemDiv2_003246 CCOc1ccccc1C2CC(=O)Nc3c2ccc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D13 compound treatment 0.18 -0.00706 -0.22 0.181 -0.00484 -0.28 -0.3514 -0.9922 1985313 ChemDiv2_003247 COC(=O)c1ccccc1n2cnnn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D14 compound treatment 0.186 -0.00106 -0.03 0.193 0.00716 0.41 0.2692 0.6492 1291835 ChemDiv2_003248 CC(C)C(N1C(=O)c2ccccc2C1=O)C(=O)Nc3nccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D15 compound treatment 0.181 -0.00606 -0.19 0.186 1.56E-4 0.01 -0.1255 -0.6721 1282181 ChemDiv2_003249 CN(C)c1cc(nc(N)n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D16 compound treatment 0.189 0.00194 0.06 0.188 0.00216 0.12 0.1302 0.943 1379521 ChemDiv2_003250 CC(=O)Nc1ccc2n(cnc2c1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D17 compound treatment 0.174 -0.0131 -0.4 0.184 -0.00184 -0.11 -0.3594 -0.8647 1249059 ChemDiv2_003251 Oc1cccc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCCCC3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D18 compound treatment 0.18 -0.00706 -0.22 0.184 -0.00184 -0.11 -0.2289 -0.9462 1399394 ChemDiv2_003252 COc1cc(NC(=O)CCc2ccccc2)nc(OC)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D19 compound treatment 0.184 -0.00306 -0.09 0.184 -0.00184 -0.11 -0.1419 -0.9981 1044908 ChemDiv2_003253 CCOC(=O)c1cnn(c1N)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D20 compound treatment 0.179 -0.00806 -0.25 0.171 -0.0148 -0.86 -0.7816 -0.8757 1503681 ChemDiv2_003254 OC(CN1CCCC1)Cn2c3ccccc3c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D21 compound treatment 0.181 -0.00606 -0.19 0.187 0.00116 0.07 -0.0846 -0.4272 1985314 ChemDiv2_003255 Cc1ccc(OC(=O)c2cccc(n2)C(=O)Oc3ccc(C)cn3)nc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D22 compound treatment 0.186 -0.00106 -0.03 0.185 -8.44E-4 -0.05 -0.0576 -0.9811 1539048 ChemDiv2_003256 CCCn1c(SCCO)nc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D23 mock treatment 0.181 -0.00606 -0.19 0.185 -8.44E-4 -0.05 -0.1663 -0.8629 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 D24 mock treatment 0.187 -6.25E-5 0.0 0.187 0.00116 0.07 0.0459 0.6865 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E01 compound treatment 0.191 0.00394 0.12 0.189 0.00316 0.18 0.2145 0.9803 1985315 ChemDiv2_003257 CCOC(=O)C1Sc2ccccc2NC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E02 compound treatment 0.195 0.00794 0.24 0.198 0.0122 0.7 0.6691 0.9001 1985316 ChemDiv2_003258 O=C(NC1CCCC1)c2coc3nc4ccccc4nc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E03 compound treatment 0.192 0.00494 0.15 0.186 1.56E-4 0.01 0.1138 0.7478 1985317 ChemDiv2_003259 CCn1cc(C2=NCCO2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E04 compound treatment 0.192 0.00494 0.15 0.19 0.00416 0.24 0.2771 0.9756 1985318 ChemDiv2_003260 CCc1cccc(NC(=O)CSCCc2ccccn2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E05 compound treatment 0.186 -0.00106 -0.03 0.185 -8.44E-4 -0.05 -0.0576 -0.9811 1985319 ChemDiv2_003261 Fc1ccc(CNC(=O)c2cc3CN(Cc3s2)C4CCCCCC4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E06 compound treatment 0.172 -0.0151 -0.46 0.166 -0.0198 -1.15 -1.138 -0.9206 1723630 ChemDiv2_003262 COc1c(O)c2ccccc2[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E07 compound treatment 0.19 0.00294 0.09 0.178 -0.00784 -0.45 -0.2565 -0.5552 1985320 ChemDiv2_003263 COC(=O)C1(N)CCCCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E08 compound treatment 0.202 0.0149 0.46 0.194 0.00816 0.47 0.658 0.9999 1985321 ChemDiv2_003264 Clc1ccc(NC(=O)CNC(=O)c2ccco2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E09 compound treatment 0.191 0.00394 0.12 0.182 -0.00384 -0.22 -0.0714 -0.2822 1985322 ChemDiv2_003265 Cc1ccccc1CSCCC(=O)NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E10 compound treatment 0.216 0.0289 0.89 0.193 0.00716 0.41 0.9216 0.9392 1985323 ChemDiv2_003266 O=C(Cc1ccc(cc1)n2cccc2)NC3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E11 compound treatment 0.181 -0.00606 -0.19 0.19 0.00416 0.24 0.0379 0.1247 1985324 ChemDiv2_003267 COC(=O)c1cnn2c(O)cc(CCl)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E12 compound treatment 0.188 9.38E-4 0.03 0.187 0.00116 0.07 0.0676 0.9295 1985325 ChemDiv2_003268 OC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NC3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E13 compound treatment 0.189 0.00194 0.06 0.187 0.00116 0.07 0.0894 0.9984 1985326 ChemDiv2_003269 CC1CCCC(NC(=O)c2ccccc2C(=O)O)C1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E14 compound treatment 0.189 0.00194 0.06 0.197 0.0112 0.64 0.4978 0.7692 1985327 ChemDiv2_003270 COC(=O)c1cc(cn1C)S(=O)(=O)NC2CCN(Cc3ccccc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E15 compound treatment 0.19 0.00294 0.09 0.185 -8.44E-4 -0.05 0.0294 0.2866 1985328 ChemDiv2_003271 O=C(CNC(=O)c1cccs1)N2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E16 compound treatment 0.182 -0.00506 -0.16 0.186 1.56E-4 0.01 -0.1037 -0.665 1021691 ChemDiv2_003272 Cc1nc(C)c(cc1C(=O)O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E17 compound treatment 0.179 -0.00806 -0.25 0.187 0.00116 0.07 -0.1281 -0.4989 1985329 ChemDiv2_003273 CCS(=O)(=O)N1CCC(CC1)C(=O)N2CCC3(CC2)OCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E18 compound treatment 0.188 9.38E-4 0.03 0.19 0.00416 0.24 0.1901 0.7864 1985330 ChemDiv2_003274 COc1ccc(C/C(=N/O)/N)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E19 compound treatment 0.183 -0.00406 -0.12 0.199 0.0132 0.76 0.449 0.583 1985331 ChemDiv2_003275 Cc1ccc(CS(=O)(=O)CCC(=O)NCc2ccc3OCOc3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E20 compound treatment 0.183 -0.00406 -0.12 0.184 -0.00184 -0.11 -0.1636 -0.9968 1223785 ChemDiv2_003276 OC(=O)C1COc2ccccc2O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E21 compound treatment 0.186 -0.00106 -0.03 0.185 -8.44E-4 -0.05 -0.0576 -0.9811 1985332 ChemDiv2_003277 CC1CCCC(NC(=O)c2cc(=O)[nH]c3ccc(Br)cc23)C1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E22 compound treatment 0.182 -0.00506 -0.16 0.186 1.56E-4 0.01 -0.1037 -0.665 1985333 ChemDiv2_003278 CCOC(=O)COc1nc(C)cc(C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E23 mock treatment 0.183 -0.00406 -0.12 0.183 -0.00284 -0.16 -0.2045 -0.9909 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 E24 mock treatment 0.185 -0.00206 -0.06 0.194 0.00816 0.47 0.2883 0.6064 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F01 compound treatment 0.191 0.00394 0.12 0.194 0.00816 0.47 0.4187 0.8609 1037610 ChemDiv2_003279 OC(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F02 compound treatment 0.189 0.00194 0.06 0.194 0.00816 0.47 0.3753 0.7902 1985334 ChemDiv2_003280 CCC(=O)Nc1c(C)n[nH]c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F03 compound treatment 0.191 0.00394 0.12 0.194 0.00816 0.47 0.4187 0.8609 1985335 ChemDiv2_003281 CCN(CCCN)Cc1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F04 compound treatment 0.172 -0.0151 -0.46 0.18 -0.00584 -0.34 -0.5662 -0.9879 1277069 ChemDiv2_003282 CC1C(=C(NC2=C1C(=O)CC(C)(C)C2)SCC(=O)c3ccc(Cl)cc3)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F05 compound treatment 0.189 0.00194 0.06 0.187 0.00116 0.07 0.0894 0.9984 1985336 ChemDiv2_003283 NC1C(Cc2ccco2)CCc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F06 compound treatment 0.19 0.00294 0.09 0.186 1.56E-4 0.01 0.0703 0.7739 1468020 ChemDiv2_003284 Fc1ccccc1C(=O)NCCN2CCN(CC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F07 compound treatment 0.187 -6.25E-5 0.0 0.185 -8.44E-4 -0.05 -0.0358 -0.7344 1574844 ChemDiv2_003285 CC(N1CC(CC1=O)C(=O)O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F08 compound treatment 0.195 0.00794 0.24 0.19 0.00416 0.24 0.3424 1.0 1012498 ChemDiv2_003286 OC(=O)CCSc1nc2ccccc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F09 compound treatment 0.185 -0.00206 -0.06 0.19 0.00416 0.24 0.1249 0.503 1136803 ChemDiv2_003287 OC(=O)c1ccc2n(cnc2c1)c3ccc(Br)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F10 compound treatment 0.19 0.00294 0.09 0.183 -0.00284 -0.16 -0.0523 -0.2788 1032899 ChemDiv2_003288 CC(=O)Nc1ncnc2[nH]cnc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F11 compound treatment 0.185 -0.00206 -0.06 0.193 0.00716 0.41 0.2474 0.5917 1985337 ChemDiv2_003289 OC(=O)c1cc(on1)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F12 compound treatment 0.2 0.0129 0.4 0.203 0.0172 0.99 0.982 0.9197 1577297 ChemDiv2_003290 Cc1ccc(OCCn2c(SCC(=O)N)nc3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F13 compound treatment 0.188 9.38E-4 0.03 0.194 0.00816 0.47 0.3535 0.749 1985338 ChemDiv2_003291 CCCOC1=NOC2C3CCC(C3)C21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F14 compound treatment 0.183 -0.00406 -0.12 0.189 0.00316 0.18 0.0406 0.1835 1921452 ChemDiv2_003292 CN1CCN(CCCNC(=O)c2sc3ccccc3c2Cl)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F15 compound treatment 0.187 -6.25E-5 0.0 0.194 0.00816 0.47 0.3318 0.7042 1985339 ChemDiv2_003293 Nc1nnc(CCC(=O)O)c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F16 compound treatment 0.186 -0.00106 -0.03 0.189 0.00316 0.18 0.1058 0.5713 1200972 ChemDiv2_003294 CC(=O)Nc1ccc2n(Cc3ccccc3)c(C)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F17 compound treatment 0.213 0.0259 0.8 0.231 0.0452 2.61 2.4083 0.883 1096123 ChemDiv2_003295 CCN(CC)c1ccc2cc(c3nc4ccccc4n3C)c(=O)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F18 compound treatment 0.188 9.38E-4 0.03 0.191 0.00516 0.3 0.231 0.772 1508019 ChemDiv2_003296 Cc1cc(C)cc(OC(=O)CN2C(=O)c3ccccc3C2=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F19 compound treatment 0.189 0.00194 0.06 0.193 0.00716 0.41 0.3344 0.8008 1415000 ChemDiv2_003297 Cc1cc(NC(=O)c2ccco2)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F20 compound treatment 0.189 0.00194 0.06 0.193 0.00716 0.41 0.3344 0.8008 1230287 ChemDiv2_003298 O=C(NC1CCCCC1)c2cc3ccccc3oc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F21 compound treatment 0.179 -0.00806 -0.25 0.189 0.00316 0.18 -0.0464 -0.1508 1656911 ChemDiv2_003299 Cn1c(=O)c(nc2ccccc12)c3ccccc3N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F22 compound treatment 0.187 -6.25E-5 0.0 0.186 1.56E-4 0.01 0.005 0.5443 1276735 ChemDiv2_003300 COc1ccc(Cc2nnc(N)s2)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F23 mock treatment 0.191 0.00394 0.12 0.187 0.00116 0.07 0.1329 0.9607 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 F24 mock treatment 0.191 0.00394 0.12 0.191 0.00516 0.3 0.2962 0.9214 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G01 compound treatment 0.187 -6.25E-5 0.0 0.185 -8.44E-4 -0.05 -0.0358 -0.7344 1524354 ChemDiv2_003301 OC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G02 compound treatment 0.177 -0.0101 -0.31 0.18 -0.00584 -0.34 -0.4575 -0.9991 1985340 ChemDiv2_003302 CCC(C(=O)Nc1ccccc1CC)n2nc(ccc2=O)c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G03 compound treatment 0.186 -0.00106 -0.03 0.19 0.00416 0.24 0.1466 0.6053 1985341 ChemDiv2_003303 OC(=O)C1CSC(=N1)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G04 compound treatment 0.187 -6.25E-5 0.0 0.181 -0.00484 -0.28 -0.1992 -0.7119 1985342 ChemDiv2_003304 COC(=O)c1cc2OCOc2cc1NC(=O)CSCCc3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G05 compound treatment 0.186 -0.00106 -0.03 0.193 0.00716 0.41 0.2692 0.6492 1985343 ChemDiv2_003305 COc1ccc(Cl)cc1NC(=O)C2CSC(=N2)c3ccncc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G06 compound treatment 0.18 -0.00706 -0.22 0.173 -0.0128 -0.74 -0.6782 -0.8773 1661784 ChemDiv2_003306 CCCC(=O)Nc1c(O)c2ccccc2[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G07 compound treatment 0.191 0.00394 0.12 0.181 -0.00484 -0.28 -0.1122 -0.368 1985344 ChemDiv2_003307 CCC1CN(C(=O)CCC(=O)NCc2ccc(F)cc2)c3cc(Cl)ccc3O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G08 compound treatment 0.189 0.00194 0.06 0.17 -0.0158 -0.92 -0.605 -0.6597 1985345 ChemDiv2_003308 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G09 compound treatment 0.193 0.00594 0.18 0.185 -8.44E-4 -0.05 0.0947 0.5009 1268668 ChemDiv2_003309 Clc1ccccc1CSCC(=O)NC2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G10 compound treatment 0.211 0.0239 0.74 0.216 0.0302 1.74 1.7522 0.9266 1985346 ChemDiv2_003310 O=C(Cc1ccc(cc1)n2cccc2)NCc3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G11 compound treatment 0.192 0.00494 0.15 0.187 0.00116 0.07 0.1546 0.9319 1985347 ChemDiv2_003311 O=C(N1CCC2(CC1)OCCO2)c3ccc4SCC(=O)N(Cc5ccccc5)c4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G12 compound treatment 0.188 9.38E-4 0.03 0.189 0.00316 0.18 0.1493 0.8089 1985348 ChemDiv2_003312 C(C1CNc2ccccc2CN1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G13 compound treatment 0.203 0.0159 0.49 0.197 0.0112 0.64 0.8022 0.9909 1985349 ChemDiv2_003313 Cc1ccc2OC(CNc2c1)C(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G14 compound treatment 0.178 -0.00906 -0.28 0.179 -0.00684 -0.4 -0.4766 -0.9854 1985350 ChemDiv2_003314 COC(=O)CS(=O)(=O)c1ccc2NC(=O)Cc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G15 compound treatment 0.186 -0.00106 -0.03 0.181 -0.00484 -0.28 -0.2209 -0.7844 1985351 ChemDiv2_003315 Brc1ccccc1CC(=O)N(CCCN2CCOCC2)Cc3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G16 compound treatment 0.179 -0.00806 -0.25 0.176 -0.00984 -0.57 -0.5774 -0.9308 1782008 ChemDiv2_003316 Nc1cc(=O)[nH]c(=O)n1CCO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G17 compound treatment 0.187 -6.25E-5 0.0 0.183 -0.00284 -0.16 -0.1175 -0.7153 1985352 ChemDiv2_003317 CCS(=O)(=O)N1CCC(CC1)C(=O)NCCCN2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G18 compound treatment 0.184 -0.00306 -0.09 0.185 -8.44E-4 -0.05 -0.1011 -0.953 1985353 ChemDiv2_003318 CN(C)c1ccc(cc1)/C(=N/O)/N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G19 compound treatment 0.182 -0.00506 -0.16 0.185 -8.44E-4 -0.05 -0.1446 -0.886 1985354 ChemDiv2_003319 Clc1ccccc1CSCC(=O)NCc2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G20 compound treatment 0.179 -0.00806 -0.25 0.185 -8.44E-4 -0.05 -0.2098 -0.8302 1272853 ChemDiv2_003320 OC(=O)c1n[nH]c2CCCCc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G21 compound treatment 0.18 -0.00706 -0.22 0.186 1.56E-4 0.01 -0.1472 -0.6771 1985355 ChemDiv2_003321 Brc1ccc2[nH]c(=O)cc(C(=O)NC3CC3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G22 compound treatment 0.18 -0.00706 -0.22 0.185 -8.44E-4 -0.05 -0.188 -0.8448 1985356 ChemDiv2_003322 CCOC(=O)CCc1c(C)n[nH]c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G23 mock treatment 0.182 -0.00506 -0.16 0.182 -0.00384 -0.22 -0.2671 -0.9849 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 G24 mock treatment 0.184 -0.00306 -0.09 0.185 -8.44E-4 -0.05 -0.1011 -0.953 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H01 compound treatment 0.202 0.0149 0.46 0.196 0.0102 0.59 0.7396 0.9927 1985357 ChemDiv2_003323 CC1CNCCN1c2cccc(C)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H02 compound treatment 0.178 -0.00906 -0.28 0.183 -0.00284 -0.16 -0.3132 -0.9682 1917636 ChemDiv2_003324 C(CSc1nc2ccccc2s1)CN3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H03 compound treatment 0.182 -0.00506 -0.16 0.185 -8.44E-4 -0.05 -0.1446 -0.886 1985358 ChemDiv2_003325 CCN1CCN(CCCN)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H04 compound treatment 0.22 0.0329 1.01 0.237 0.0512 2.95 2.8056 0.8982 1985359 ChemDiv2_003326 Nc1ccc(cc1)c2nc(nc3ccccc23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H05 compound treatment 0.182 -0.00506 -0.16 0.18 -0.00584 -0.34 -0.3488 -0.9383 1603122 ChemDiv2_003327 OC(=O)C1CN(C(=O)C1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H06 compound treatment 0.185 -0.00206 -0.06 0.185 -8.44E-4 -0.05 -0.0793 -0.9915 1019716 ChemDiv2_003328 CN1CCN(CCN2C(=O)c3ccccc3C2=O)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H07 compound treatment 0.182 -0.00506 -0.16 0.179 -0.00684 -0.4 -0.3896 -0.917 1985360 ChemDiv2_003329 Cc1ccc(CS(=O)(=O)Cc2ccc(o2)C(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H08 compound treatment 0.174 -0.0131 -0.4 0.17 -0.0158 -0.92 -0.9312 -0.9317 1359239 ChemDiv2_003330 Clc1ccc(cc1)S(=O)(=O)NCC(N2CCNCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H09 compound treatment 0.184 -0.00306 -0.09 0.176 -0.00984 -0.57 -0.4686 -0.8132 1985361 ChemDiv2_003331 OC(=O)COc1ccc2nccnc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H10 compound treatment 0.182 -0.00506 -0.16 0.188 0.00216 0.12 -0.022 -0.1105 1653418 ChemDiv2_003332 Cn1cnc2n(C)c(=O)n(Cc3ccccc3)c(=O)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H11 compound treatment 0.184 -0.00306 -0.09 0.187 0.00116 0.07 -0.0194 -0.1678 1985362 ChemDiv2_003333 OC(=O)c1cc(on1)c2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H12 compound treatment 0.183 -0.00406 -0.12 0.184 -0.00184 -0.11 -0.1636 -0.9968 1780856 ChemDiv2_003334 CCCOC(=O)CNc1n[nH]c(=O)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H13 compound treatment 0.187 -6.25E-5 0.0 0.187 0.00116 0.07 0.0459 0.6865 1253944 ChemDiv2_003335 CC(C)OC(=O)C1CC(C)(O)C(=O)C(C1c2ccc(F)cc2)C(=O)OC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H14 compound treatment 0.188 9.38E-4 0.03 0.189 0.00316 0.18 0.1493 0.8089 1190508 ChemDiv2_003336 CCOC(=O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H15 compound treatment 0.177 -0.0101 -0.31 0.187 0.00116 0.07 -0.1716 -0.542 1210633 ChemDiv2_003337 COc1ccc(CCN2C(=O)c3ccccc3C2(O)c4ncc[nH]4)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H16 compound treatment 0.189 0.00194 0.06 0.194 0.00816 0.47 0.3753 0.7902 1985363 ChemDiv2_003338 CC(=O)Nc1ccc2n(cnc2c1)C(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H17 compound treatment 0.18 -0.00706 -0.22 0.181 -0.00484 -0.28 -0.3514 -0.9922 1400078 ChemDiv2_003339 O=c1cccc([nH]1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H18 compound treatment 0.227 0.0399 1.23 0.241 0.0552 3.19 3.1212 0.9141 1412523 ChemDiv2_003340 CC(C)c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H19 compound treatment 0.179 -0.00806 -0.25 0.186 1.56E-4 0.01 -0.169 -0.6809 1985364 ChemDiv2_003341 CCCCc1nc(no1)c2ccc(Br)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H20 compound treatment 0.193 0.00594 0.18 0.188 0.00216 0.12 0.2172 0.9826 1409356 ChemDiv2_003342 O=C(Nc1nccs1)C2COc3ccccc3O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H21 compound treatment 0.184 -0.00306 -0.09 0.181 -0.00484 -0.28 -0.2644 -0.8958 1380103 ChemDiv2_003343 COc1ccc(cc1)C(=O)n2c(=O)oc3ccc(Cl)cc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H22 compound treatment 0.182 -0.00506 -0.16 0.185 -8.44E-4 -0.05 -0.1446 -0.886 1918900 ChemDiv2_003344 O=c1[nH]nc(SCc2ccccc2)c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H23 mock treatment 0.182 -0.00506 -0.16 0.189 0.00316 0.18 0.0188 0.0785 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 H24 mock treatment 0.193 0.00594 0.18 0.182 -0.00384 -0.22 -0.0279 -0.0969 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I01 compound treatment 0.2 0.0129 0.4 0.194 0.00816 0.47 0.6145 0.9965 1985365 ChemDiv2_003345 COC(=O)CN1C(=O)C(OC(=O)C)S(=O)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I02 compound treatment 0.172 -0.0151 -0.46 0.172 -0.0138 -0.8 -0.893 -0.9663 1985366 ChemDiv2_003346 CCC(C(=O)Nc1cccc(Cl)c1)n2nc(ccc2=O)c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I03 compound treatment 0.201 0.0139 0.43 0.197 0.0112 0.64 0.7587 0.9804 1985367 ChemDiv2_003347 Cc1ccc(CNC(=O)C2CSC(=N2)c3cccs3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I04 compound treatment 0.192 0.00494 0.15 0.188 0.00216 0.12 0.1954 0.9952 1985368 ChemDiv2_003348 CCOc1ccc(OCC)c(NC(=O)CSCCc2ccccn2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I05 compound treatment 0.191 0.00394 0.12 0.19 0.00416 0.24 0.2554 0.9498 1985369 ChemDiv2_003349 Fc1cc(Br)ccc1NC(=O)C2CSC(=N2)c3ccncc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I06 compound treatment 0.184 -0.00306 -0.09 0.18 -0.00584 -0.34 -0.3053 -0.8711 1985370 ChemDiv2_003350 OC(=O)CCS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I07 compound treatment 0.188 9.38E-4 0.03 0.175 -0.0108 -0.63 -0.4225 -0.6738 1985371 ChemDiv2_003351 Cc1c2C(N(Cc3ccccc3)C(=O)c2c(C)n1C)C(=O)NC4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I08 compound treatment 0.242 0.0549 1.69 0.221 0.0352 2.03 2.6306 0.9958 1985372 ChemDiv2_003352 CCOc1ccc2nc(sc2c1)C(=O)N3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I09 compound treatment 0.195 0.00794 0.24 0.19 0.00416 0.24 0.3424 1.0 1985373 ChemDiv2_003353 Clc1ccccc1CSCCC(=O)NC2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I10 compound treatment 0.231 0.0439 1.35 0.21 0.0242 1.4 1.9421 0.9999 1985374 ChemDiv2_003354 CCc1ccccc1NC(=O)Cc2ccc(cc2)n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I11 compound treatment 0.191 0.00394 0.12 0.189 0.00316 0.18 0.2145 0.9803 1985375 ChemDiv2_003355 CCN1C(=O)CSc2ccc(cc12)C(=O)NC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I12 compound treatment 0.191 0.00394 0.12 0.192 0.00616 0.36 0.3371 0.8973 1985376 ChemDiv2_003356 OC(=O)C(Cc1ccccc1)n2cccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I13 compound treatment 0.201 0.0139 0.43 0.199 0.0132 0.76 0.8404 0.9633 1985377 ChemDiv2_003357 Cc1ccc2OC(CNc2c1)C(=O)NC3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I14 compound treatment 0.19 0.00294 0.09 0.189 0.00316 0.18 0.1928 0.9476 1419847 ChemDiv2_003358 Cc1ccccc1CN2CCN(CC2)c3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I15 compound treatment 0.186 -0.00106 -0.03 0.186 1.56E-4 0.01 -0.0167 -0.4933 1985378 ChemDiv2_003359 CS(=O)(=O)N1CCC(CC1)C(=O)NC2CCCCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I16 compound treatment 0.19 0.00294 0.09 0.192 0.00616 0.36 0.3153 0.8595 1985379 ChemDiv2_003360 C(Nc1ccncc1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I17 compound treatment 0.195 0.00794 0.24 0.182 -0.00384 -0.22 0.0156 0.0474 1985380 ChemDiv2_003361 COc1cccc(CNC(=O)CCSCc2ccccc2F)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I18 compound treatment 0.179 -0.00806 -0.25 0.184 -0.00184 -0.11 -0.2506 -0.9288 1985381 ChemDiv2_003362 N/C(=N\O)/c1cccc(c1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I19 compound treatment 0.183 -0.00406 -0.12 0.189 0.00316 0.18 0.0406 0.1835 1985382 ChemDiv2_003363 Cc1ccc(CS(=O)(=O)CCC(=O)NCC2CCCO2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I20 compound treatment 0.184 -0.00306 -0.09 0.18 -0.00584 -0.34 -0.3053 -0.8711 1316765 ChemDiv2_003364 CC(C)c1cc([nH]n1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I21 compound treatment 0.189 0.00194 0.06 0.181 -0.00484 -0.28 -0.1557 -0.5443 1985383 ChemDiv2_003365 COc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(Br)cc23)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I22 compound treatment 0.18 -0.00706 -0.22 0.188 0.00216 0.12 -0.0655 -0.2617 1985384 ChemDiv2_003366 OC(=O)c1n[nH]c-2c1COc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I23 mock treatment 0.185 -0.00206 -0.06 0.181 -0.00484 -0.28 -0.2427 -0.846 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 I24 mock treatment 0.187 -6.25E-5 0.0 0.181 -0.00484 -0.28 -0.1992 -0.7119 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J01 compound treatment 0.188 9.38E-4 0.03 0.182 -0.00384 -0.22 -0.1366 -0.6102 1043915 ChemDiv2_003367 NC1CCN(Cc2ccccc2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J02 compound treatment 0.179 -0.00806 -0.25 0.185 -8.44E-4 -0.05 -0.2098 -0.8302 1985385 ChemDiv2_003368 CCc1cc2c(NCCCC(=O)O)ncnc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J03 compound treatment 0.188 9.38E-4 0.03 0.185 -8.44E-4 -0.05 -0.0141 -0.2485 1204374 ChemDiv2_003369 CCN1CCN(CCN)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J04 compound treatment 0.192 0.00494 0.15 0.184 -0.00184 -0.11 0.0321 0.1729 1933791 ChemDiv2_003370 COc1cc(nc(N)n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J05 compound treatment 0.182 -0.00506 -0.16 0.182 -0.00384 -0.22 -0.2671 -0.9849 1985386 ChemDiv2_003371 CC(C)(NCc1ccccc1Cl)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J06 compound treatment 0.184 -0.00306 -0.09 0.185 -8.44E-4 -0.05 -0.1011 -0.953 1985387 ChemDiv2_003372 C(c1noc(n1)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J07 compound treatment 0.182 -0.00506 -0.16 0.18 -0.00584 -0.34 -0.3488 -0.9383 1985388 ChemDiv2_003373 NC(CO)c1ccccc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J08 compound treatment 0.197 0.00994 0.31 0.189 0.00316 0.18 0.345 0.9695 1620849 ChemDiv2_003374 Nc1ccc(cc1)C(=O)OCN2C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J09 compound treatment 0.187 -6.25E-5 0.0 0.184 -0.00184 -0.11 -0.0767 -0.7198 1676366 ChemDiv2_003375 Cc1nn(Cc2ccccc2)c(C)c1CCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J10 compound treatment 0.243 0.0559 1.72 0.201 0.0152 0.88 1.8355 0.9509 1735582 ChemDiv2_003376 Fc1cc(F)nc(NCc2ccccc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J11 compound treatment 0.183 -0.00406 -0.12 0.18 -0.00584 -0.34 -0.327 -0.9086 1985389 ChemDiv2_003377 OC(=O)c1cc2ncc(Br)cn2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J12 compound treatment 0.178 -0.00906 -0.28 0.18 -0.00584 -0.34 -0.4358 -0.9955 1779134 ChemDiv2_003378 COC(=O)C(C)Nc1n[nH]c(=O)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J13 compound treatment 0.178 -0.00906 -0.28 0.182 -0.00384 -0.22 -0.3541 -0.9936 1388025 ChemDiv2_003379 Nc1nonc1NC(=O)COC2CN3CCC2CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J14 compound treatment 0.177 -0.0101 -0.31 0.184 -0.00184 -0.11 -0.2941 -0.8987 1309236 ChemDiv2_003380 Cc1ccc(NC(=O)c2c(O)c3ccccc3[nH]c2=O)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J15 compound treatment 0.175 -0.0121 -0.37 0.181 -0.00484 -0.28 -0.4601 -0.9903 1985390 ChemDiv2_003381 C(CNc1c2CCCc2nc3ccccc13)CN4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J16 compound treatment 0.183 -0.00406 -0.12 0.178 -0.00784 -0.45 -0.4087 -0.8696 1985391 ChemDiv2_003382 Cn1c(nc2ccccc12)S(=O)(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J17 compound treatment 0.187 -6.25E-5 0.0 0.179 -0.00684 -0.4 -0.2809 -0.7105 1577648 ChemDiv2_003383 CC(C)Cc1cc(c(C#N)c(N)n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J18 compound treatment 0.189 0.00194 0.06 0.189 0.00316 0.18 0.171 0.8918 1330843 ChemDiv2_003384 Clc1ccc(NC(=O)c2cc3ccccc3oc2=N)c(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J19 compound treatment 0.19 0.00294 0.09 0.19 0.00416 0.24 0.2336 0.9108 1985392 ChemDiv2_003385 Nc1ccc(Sc2nc3ccccc3s2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J20 compound treatment 0.187 -6.25E-5 0.0 0.179 -0.00684 -0.4 -0.2809 -0.7105 1137064 ChemDiv2_003386 COC(=O)c1ccccc1NC(=O)C2COc3ccccc3O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J21 compound treatment 0.186 -0.00106 -0.03 0.189 0.00316 0.18 0.1058 0.5713 1985393 ChemDiv2_003387 CCC(=O)n1c(=O)oc2ccc(Cl)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J22 compound treatment 0.176 -0.0111 -0.34 0.177 -0.00884 -0.51 -0.6018 -0.9805 1510499 ChemDiv2_003388 Fc1ccccc1C(=O)Oc2cccc3cccnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J23 mock treatment 0.177 -0.0101 -0.31 0.182 -0.00384 -0.22 -0.3758 -0.9867 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 J24 mock treatment 0.193 0.00594 0.18 0.184 -0.00184 -0.11 0.0538 0.2546 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K01 compound treatment 0.187 -6.25E-5 0.0 0.186 1.56E-4 0.01 0.005 0.5443 1985394 ChemDiv2_003389 OC(=O)C1CSC(=N1)c2cccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K02 compound treatment 0.198 0.0109 0.34 0.204 0.0182 1.05 0.9794 0.8893 1985395 ChemDiv2_003390 CCC(C(=O)NCc1ccco1)n2nc(ccc2=O)c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K03 compound treatment 0.191 0.00394 0.12 0.19 0.00416 0.24 0.2554 0.9498 1985396 ChemDiv2_003391 OC(=O)C1CNC(=N1)Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K04 compound treatment 0.193 0.00594 0.18 0.197 0.0112 0.64 0.5848 0.8731 1985397 ChemDiv2_003392 COc1ccc(OC)c(c1)C2CC(=O)C(C(C)C)C(N2)c3cc(OC)ccc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K05 compound treatment 0.186 -0.00106 -0.03 0.186 1.56E-4 0.01 -0.0167 -0.4933 1985398 ChemDiv2_003393 CCOc1ccc(NC(=O)C2CSC(=N2)c3ccncc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K06 compound treatment 0.187 -6.25E-5 0.0 0.183 -0.00284 -0.16 -0.1175 -0.7153 1985399 ChemDiv2_003394 COC(=O)CCS(=O)(=O)c1cccs1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K07 compound treatment 0.19 0.00294 0.09 0.195 0.00916 0.53 0.4378 0.8161 1985400 ChemDiv2_003395 COC(=O)c1c(C)c(C)sc1NC(=O)C2CSC(=N2)c3ccncc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K08 compound treatment 0.185 -0.00206 -0.06 0.184 -0.00184 -0.11 -0.1202 -0.9694 1985401 ChemDiv2_003396 CC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K09 compound treatment 0.182 -0.00506 -0.16 0.184 -0.00184 -0.11 -0.1854 -0.9828 1201383 ChemDiv2_003397 OC(=O)C1CC(=O)Nc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K10 compound treatment 0.188 9.38E-4 0.03 0.189 0.00316 0.18 0.1493 0.8089 1985402 ChemDiv2_003398 Cc1nc2ccc(cc2s1)S(=O)(=O)NCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K11 compound treatment 0.189 0.00194 0.06 0.188 0.00216 0.12 0.1302 0.943 1985403 ChemDiv2_003399 CC1CCN(CC1)C(=O)c2ccc3SCC(=O)N(CC=C)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K12 compound treatment 0.23 0.0429 1.32 0.232 0.0462 2.67 2.8189 0.9475 1985404 ChemDiv2_003400 CN(CC(=O)N1CCc2ccccc12)S(=O)(=O)c3c(C)noc3/C=C/NCc4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K13 compound treatment 0.191 0.00394 0.12 0.193 0.00716 0.41 0.3779 0.8774 1985405 ChemDiv2_003401 O=C(NCCC1=CCCCC1)C2CCN(CC2)c3nc4ccccc4o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K14 compound treatment 0.195 0.00794 0.24 0.192 0.00616 0.36 0.424 0.9832 1985406 ChemDiv2_003402 CC(C)OC(=O)CN1CCN(CC1)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K15 compound treatment 0.186 -0.00106 -0.03 0.184 -0.00184 -0.11 -0.0984 -0.8834 1985407 ChemDiv2_003403 CCC(C)NC(=O)C1CCN(CC1)S(=O)(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K16 compound treatment 0.189 0.00194 0.06 0.191 0.00516 0.3 0.2527 0.8321 1509994 ChemDiv2_003404 C(C#Cc1ccccc1)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K17 compound treatment 0.241 0.0539 1.66 0.223 0.0372 2.15 2.6905 0.9919 1985408 ChemDiv2_003405 CCOc1ccc(CNC(=O)CCSCc2ccccc2Cl)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K18 compound treatment 0.187 -6.25E-5 0.0 0.186 1.56E-4 0.01 0.005 0.5443 1661453 ChemDiv2_003406 Nc1ccc(Oc2ccc3C(=O)N(Cc4cccnc4)C(=O)c3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K19 compound treatment 0.183 -0.00406 -0.12 0.184 -0.00184 -0.11 -0.1636 -0.9968 1985409 ChemDiv2_003407 Cc1ccc(CS(=O)(=O)CCC(=O)N2CCC3(CC2)OCCO3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K20 compound treatment 0.178 -0.00906 -0.28 0.188 0.00216 0.12 -0.109 -0.3571 1327346 ChemDiv2_003408 CS(=O)(=O)N1Cc2ccccc2CC1C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K21 compound treatment 0.186 -0.00106 -0.03 0.18 -0.00584 -0.34 -0.2618 -0.772 1985410 ChemDiv2_003409 CC(C1Sc2ccccc2NC1=O)C(=O)N3CCC4(CC3)OCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K22 compound treatment 0.177 -0.0101 -0.31 0.179 -0.00684 -0.4 -0.4983 -0.9927 1920197 ChemDiv2_003410 Cc1cc(C)n(CC(=O)O)c(=O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K23 mock treatment 0.18 -0.00706 -0.22 0.187 0.00116 0.07 -0.1064 -0.4681 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 K24 mock treatment 0.187 -6.25E-5 0.0 0.193 0.00716 0.41 0.2909 0.7038 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L01 compound treatment 0.193 0.00594 0.18 0.195 0.00916 0.53 0.5031 0.8992 1005357 ChemDiv2_003411 O=C(c1cccs1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L02 compound treatment 0.246 0.0589 1.81 0.219 0.0332 1.92 2.6359 0.9996 1985411 ChemDiv2_003412 CCSc1nc(N)c(C#N)c(CC)c1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L03 compound treatment 0.187 -6.25E-5 0.0 0.191 0.00516 0.3 0.2092 0.7025 1985412 ChemDiv2_003413 NCCCN1CCN(Cc2ccccc2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L04 compound treatment 0.184 -0.00306 -0.09 0.191 0.00516 0.3 0.144 0.461 1670712 ChemDiv2_003414 Cc1cc(Oc2ccccc2)nc(N)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L05 compound treatment 0.186 -0.00106 -0.03 0.19 0.00416 0.24 0.1466 0.6053 1985413 ChemDiv2_003415 COc1ccc(cc1)C(N)CCc2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L06 compound treatment 0.193 0.00594 0.18 0.194 0.00816 0.47 0.4622 0.9149 1275366 ChemDiv2_003416 Fc1ccc(NC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=N)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L07 compound treatment 0.188 9.38E-4 0.03 0.191 0.00516 0.3 0.231 0.772 1985414 ChemDiv2_003417 OC(=O)C1CCC(=O)N1Cc2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L08 compound treatment 0.186 -0.00106 -0.03 0.18 -0.00584 -0.34 -0.2618 -0.772 1985415 ChemDiv2_003418 COc1ccc(cc1)C2SCC(=O)N2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L09 compound treatment 0.192 0.00494 0.15 0.189 0.00316 0.18 0.2363 0.9959 1985416 ChemDiv2_003419 CCn1nc(C)c(CCC(=O)O)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L10 compound treatment 0.184 -0.00306 -0.09 0.185 -8.44E-4 -0.05 -0.1011 -0.953 1985417 ChemDiv2_003420 Brc1ccc2oc(=O)c(cc2c1)c3nnc(o3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L11 compound treatment 0.185 -0.00206 -0.06 0.188 0.00216 0.12 0.0432 0.3092 1985418 ChemDiv2_003421 OC(=O)CCCCc1nc2ccccc2[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L12 compound treatment 0.191 0.00394 0.12 0.18 -0.00584 -0.34 -0.153 -0.4268 1985419 ChemDiv2_003422 CCCOC(=O)CSc1n[nH]c(=O)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L13 compound treatment 0.184 -0.00306 -0.09 0.185 -8.44E-4 -0.05 -0.1011 -0.953 1399997 ChemDiv2_003423 CCC1(C)OC(=O)N(C2CC(C)(C)NC(C)(C)C2)C1(C)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L14 compound treatment 0.178 -0.00906 -0.28 0.185 -8.44E-4 -0.05 -0.2315 -0.8183 1128356 ChemDiv2_003424 CC(=O)Nc1ccc(cc1)S(=O)(=O)n2cnc(C)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L15 compound treatment 0.156 -0.0311 -0.96 0.188 0.00216 0.12 -0.5874 -0.6098 1607154 ChemDiv2_003425 Cc1nnc(SCc2cc(=O)oc3cc(O)ccc23)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L16 compound treatment 0.186 -0.00106 -0.03 0.186 1.56E-4 0.01 -0.0167 -0.4933 1191437 ChemDiv2_003426 CC(=O)Nc1ccc(cc1)S(=O)(=O)N(CCO)Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L17 compound treatment 0.185 -0.00206 -0.06 0.187 0.00116 0.07 0.0024 0.0257 1007329 ChemDiv2_003427 OC(=O)CN1C(=O)c2ccccc2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L18 compound treatment 0.241 0.0539 1.66 0.235 0.0492 2.84 3.1806 0.9672 1276347 ChemDiv2_003428 CCOc1ccc(Nc2c3-c4ccccc4C(=O)c5cccc([nH]c2=O)c53)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L19 compound treatment 0.189 0.00194 0.06 0.183 -0.00284 -0.16 -0.074 -0.4236 1632067 ChemDiv2_003429 COC(=O)c1cc(=O)c2ccc(OC)cc2o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L20 compound treatment 0.192 0.00494 0.15 0.187 0.00116 0.07 0.1546 0.9319 1662752 ChemDiv2_003430 O=C(CCOc1ccccc1)Nc2nccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L21 compound treatment 0.194 0.00694 0.21 0.202 0.0162 0.93 0.8107 0.8469 1331271 ChemDiv2_003431 CCN(CC)C(=O)CSc1nc2cc(Cl)ccc2o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L22 compound treatment 0.178 -0.00906 -0.28 0.177 -0.00884 -0.51 -0.5583 -0.9594 1655392 ChemDiv2_003432 Fc1cccc(c1)C(=O)Oc2cccc3cccnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L23 mock treatment 0.189 0.00194 0.06 0.183 -0.00284 -0.16 -0.074 -0.4236 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 L24 mock treatment 0.192 0.00494 0.15 0.185 -8.44E-4 -0.05 0.0729 0.4572 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M01 compound treatment 0.205 0.0179 0.55 0.193 0.00716 0.41 0.6824 0.9899 1985420 ChemDiv2_003433 OC(=O)C1CNC(=N1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M02 compound treatment 0.162 -0.0251 -0.77 0.164 -0.0218 -1.26 -1.4372 -0.972 1985421 ChemDiv2_003434 CCC(C(=O)Nc1cccc(OC)c1)n2nc(ccc2=O)c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M03 compound treatment 0.191 0.00394 0.12 0.197 0.0112 0.64 0.5413 0.8255 1985422 ChemDiv2_003435 CCC1COC(=N1)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M04 compound treatment 0.201 0.0139 0.43 0.196 0.0102 0.59 0.7179 0.9881 1481 ChemDiv2_003436 Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M05 compound treatment 0.204 0.0169 0.52 0.201 0.0152 0.88 0.9873 0.9692 1985423 ChemDiv2_003437 O=C(NC1CC1)C2CSC(=N2)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M06 compound treatment 0.19 0.00294 0.09 0.183 -0.00284 -0.16 -0.0523 -0.2788 1985424 ChemDiv2_003438 CN(CC(=O)O)S(=O)(=O)c1cccs1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M07 compound treatment 0.175 -0.0121 -0.37 0.172 -0.0138 -0.8 -0.8277 -0.939 1985425 ChemDiv2_003439 COC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M08 compound treatment 0.185 -0.00206 -0.06 0.182 -0.00384 -0.22 -0.2018 -0.8742 1060483 ChemDiv2_003440 Clc1ccc(cc1)n2cccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M09 compound treatment 0.186 -0.00106 -0.03 0.182 -0.00384 -0.22 -0.1801 -0.8025 1302751 ChemDiv2_003441 Cc1ccc(Cc2c(C)nc3c(cnn3c2C)C(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M10 compound treatment 0.182 -0.00506 -0.16 0.187 0.00116 0.07 -0.0629 -0.3711 1985426 ChemDiv2_003442 COC(=O)CN1CCN(C(=O)c2ccc(F)cc2)c3ccccc3C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M11 compound treatment 0.183 -0.00406 -0.12 0.182 -0.00384 -0.22 -0.2453 -0.963 1985427 ChemDiv2_003443 CC(C)N(C)C1CCN(CC1)S(=O)(=O)c2ccc(NC(=O)C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M12 compound treatment 0.192 0.00494 0.15 0.191 0.00516 0.3 0.318 0.9511 1985428 ChemDiv2_003444 Cn1cnc(c1)S(=O)(=O)N2CCc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M13 compound treatment 0.191 0.00394 0.12 0.184 -0.00184 -0.11 0.0103 0.064 1985429 ChemDiv2_003445 O=C(NC1CCCCCC1)C2CCCN(C2)c3nc4ccccc4o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M14 compound treatment 0.19 0.00294 0.09 0.186 1.56E-4 0.01 0.0703 0.7739 1985430 ChemDiv2_003446 CC(C)OC(=O)CN1CCN(CC1)C2c3ccccc3-c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M15 compound treatment 0.179 -0.00806 -0.25 0.183 -0.00284 -0.16 -0.2915 -0.98 1985431 ChemDiv2_003447 CCS(=O)(=O)N1CCC(CC1)C(=O)NCc2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M16 compound treatment 0.182 -0.00506 -0.16 0.176 -0.00984 -0.57 -0.5121 -0.8688 1458819 ChemDiv2_003448 COC(=O)c1ccccc1SN 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M17 compound treatment 0.183 -0.00406 -0.12 0.185 -8.44E-4 -0.05 -0.1228 -0.9157 1985432 ChemDiv2_003449 Clc1ccccc1CSCCC(=O)NCc2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M18 compound treatment 0.182 -0.00506 -0.16 0.182 -0.00384 -0.22 -0.2671 -0.9849 1013879 ChemDiv2_003450 OC(=O)Cc1ccccc1C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M19 compound treatment 0.187 -6.25E-5 0.0 0.187 0.00116 0.07 0.0459 0.6865 1985433 ChemDiv2_003451 CCCS(=O)(=O)N1CCC(CC1)C(=O)NCc2cccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M20 compound treatment 0.187 -6.25E-5 0.0 0.182 -0.00384 -0.22 -0.1583 -0.7132 1985434 ChemDiv2_003452 NC1(CC(=O)O)CCCCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M21 compound treatment 0.181 -0.00606 -0.19 0.181 -0.00484 -0.28 -0.3297 -0.9805 1985435 ChemDiv2_003453 CC(C1Sc2ccccc2NC1=O)C(=O)NCc3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M22 compound treatment 0.18 -0.00706 -0.22 0.186 1.56E-4 0.01 -0.1472 -0.6771 1985436 ChemDiv2_003454 OC(=O)c1c[nH]nc1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M23 mock treatment 0.186 -0.00106 -0.03 0.179 -0.00684 -0.4 -0.3026 -0.763 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 M24 mock treatment 0.19 0.00294 0.09 0.185 -8.44E-4 -0.05 0.0294 0.2866 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N01 compound treatment 0.194 0.00694 0.21 0.188 0.00216 0.12 0.2389 0.9671 1033916 ChemDiv2_003455 CC(C)(C)C1CCC(CC1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N02 compound treatment 0.189 0.00194 0.06 0.179 -0.00684 -0.4 -0.2374 -0.5938 1374247 ChemDiv2_003456 CCCc1ccc(cc1)C(=O)Nc2cnc3ccccc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N03 compound treatment 0.18 -0.00706 -0.22 0.187 0.00116 0.07 -0.1064 -0.4681 1985437 ChemDiv2_003457 CCOC(=O)Cc1nn2c(=O)cc(C)nc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N04 compound treatment 0.184 -0.00306 -0.09 0.18 -0.00584 -0.34 -0.3053 -0.8711 1256595 ChemDiv2_003458 O=C(N1CCOCC1)c2ccccc2N3C(=O)c4cccc5cccc(C3=O)c45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N05 compound treatment 0.198 0.0109 0.34 0.186 1.56E-4 0.01 0.2442 0.7258 1985438 ChemDiv2_003459 Cc1ccc(cc1C)C(N)CCc2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N06 compound treatment 0.186 -0.00106 -0.03 0.188 0.00216 0.12 0.065 0.5045 1922854 ChemDiv2_003460 O=c1[nH]c2CCCc2c(=O)n1C3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N07 compound treatment 0.184 -0.00306 -0.09 0.188 0.00216 0.12 0.0215 0.1375 1985439 ChemDiv2_003461 Cc1ccc(CN2C(CCC2=O)C(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N08 compound treatment 0.185 -0.00206 -0.06 0.193 0.00716 0.41 0.2474 0.5917 1985440 ChemDiv2_003462 CSC1=C(C#N)C(C)CC(=O)N1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N09 compound treatment 0.183 -0.00406 -0.12 0.183 -0.00284 -0.16 -0.2045 -0.9909 1554403 ChemDiv2_003463 CC1Cc2cc(ccc2O1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N10 compound treatment 0.188 9.38E-4 0.03 0.188 0.00216 0.12 0.1085 0.8484 1287078 ChemDiv2_003464 C1CCC2(C1)Cc3ccccc3-c4nnc(c5ccco5)n42 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N11 compound treatment 0.192 0.00494 0.15 0.183 -0.00284 -0.16 -0.0088 -0.0392 1026143 ChemDiv2_003465 OCCN(Cc1ccccc1)Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N12 compound treatment 0.188 9.38E-4 0.03 0.189 0.00316 0.18 0.1493 0.8089 1140337 ChemDiv2_003466 CN(C1CCCCC1)C(=O)CN2C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N13 compound treatment 0.189 0.00194 0.06 0.188 0.00216 0.12 0.1302 0.943 1985441 ChemDiv2_003467 Cc1ccc(o1)C2Nc3ccccc3C(C)(C)O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N14 compound treatment 0.192 0.00494 0.15 0.182 -0.00384 -0.22 -0.0496 -0.1844 1985442 ChemDiv2_003468 CCOC(=O)Cn1c2nc(C)nn2c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N15 compound treatment 0.185 -0.00206 -0.06 0.187 0.00116 0.07 0.0024 0.0257 1143839 ChemDiv2_003469 O=C1SC(Nc2ccccc2)C(=O)N1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N16 compound treatment 0.189 0.00194 0.06 0.189 0.00316 0.18 0.171 0.8918 1985443 ChemDiv2_003470 CCOC(=O)N1CCN(CC1)C(=O)C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N17 compound treatment 0.183 -0.00406 -0.12 0.19 0.00416 0.24 0.0814 0.3008 1591259 ChemDiv2_003471 Oc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)[nH]c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N18 compound treatment 0.191 0.00394 0.12 0.188 0.00216 0.12 0.1737 0.9999 1273037 ChemDiv2_003472 Nc1nnc(CCS(=O)(=O)c2ccc(Cl)cc2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N19 compound treatment 0.187 -6.25E-5 0.0 0.185 -8.44E-4 -0.05 -0.0358 -0.7344 1382040 ChemDiv2_003473 CCC(Sc1nc2ccccc2o1)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N20 compound treatment 0.185 -0.00206 -0.06 0.186 1.56E-4 0.01 -0.0385 -0.6005 1233519 ChemDiv2_003474 O=C(CCOc1ccccc1)NCCc2nc3ccccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N21 compound treatment 0.192 0.00494 0.15 0.187 0.00116 0.07 0.1546 0.9319 1266598 ChemDiv2_003475 O=c1oc2ccccc2cc1c3csc(Nc4ccccc4)n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N22 compound treatment 0.184 -0.00306 -0.09 0.191 0.00516 0.3 0.144 0.461 1985444 ChemDiv2_003476 O=C(Cc1ccccc1)Nc2nccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N23 mock treatment 0.187 -6.25E-5 0.0 0.183 -0.00284 -0.16 -0.1175 -0.7153 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 N24 mock treatment 0.184 -0.00306 -0.09 0.188 0.00216 0.12 0.0215 0.1375 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O01 compound treatment 0.198 0.0109 0.34 0.191 0.00516 0.3 0.4484 0.9982 1064546 ChemDiv2_003477 OC(=O)C1CSC(=N1)c2ccccc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O02 compound treatment 0.196 0.00894 0.27 0.187 0.00116 0.07 0.2416 0.8541 1985445 ChemDiv2_003478 COc1ccc(cc1)c2ccc(=O)n(Cc3c(F)cccc3Cl)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O03 compound treatment 0.194 0.00694 0.21 0.191 0.00516 0.3 0.3615 0.9866 1985446 ChemDiv2_003479 CSCCC1COC(=N1)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O04 compound treatment 0.191 0.00394 0.12 0.186 1.56E-4 0.01 0.092 0.7577 1985447 ChemDiv2_003480 CCc1ccc2cc(CNC3CCCCC3)c(=O)[nH]c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O05 compound treatment 0.176 -0.0111 -0.34 0.183 -0.00284 -0.16 -0.3567 -0.9442 1985448 ChemDiv2_003481 O=C(NCc1ccccc1)c2cc(=O)nc3sc(nn23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O06 compound treatment 0.191 0.00394 0.12 0.189 0.00316 0.18 0.2145 0.9803 1985449 ChemDiv2_003482 CCC(=O)N1CCc2cc(Br)cc(c12)S(=O)(=O)CC(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O07 compound treatment 0.201 0.0139 0.43 0.201 0.0152 0.88 0.9221 0.946 1985450 ChemDiv2_003483 Cc1ccc(CNC(=O)CCSCc2cccc(F)c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O08 compound treatment 0.202 0.0149 0.46 0.197 0.0112 0.64 0.7805 0.9862 1985451 ChemDiv2_003484 CC(C)(C)OC(=O)N1CCNc2ccccc2C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O09 compound treatment 0.194 0.00694 0.21 0.199 0.0132 0.76 0.6882 0.8719 1985452 ChemDiv2_003485 OC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O10 compound treatment 0.185 -0.00206 -0.06 0.194 0.00816 0.47 0.2883 0.6064 1985453 ChemDiv2_003486 CCOC(=O)c1cc(c2ccccc2)n(CC(=O)N3CCCC3)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O11 compound treatment 0.197 0.00994 0.31 0.185 -8.44E-4 -0.05 0.1816 0.5869 1985454 ChemDiv2_003487 O=C(CCC1CC(=O)Nc2ccccc12)NC3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O12 compound treatment 0.189 0.00194 0.06 0.183 -0.00284 -0.16 -0.074 -0.4236 1985455 ChemDiv2_003488 Cc1ccc(CNS(=O)(=O)c2cn(C)cn2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O13 compound treatment 0.186 -0.00106 -0.03 0.196 0.0102 0.59 0.3917 0.6667 1985456 ChemDiv2_003489 O=C(CNC(=O)c1cccs1)NC2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O14 compound treatment 0.193 0.00594 0.18 0.191 0.00516 0.3 0.3397 0.9724 1985457 ChemDiv2_003490 Cc1n[nH]c(C)c1CCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O15 compound treatment 0.2 0.0129 0.4 0.194 0.00816 0.47 0.6145 0.9965 1985458 ChemDiv2_003491 CCS(=O)(=O)N1CCC(CC1)C(=O)NC2CCCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O16 compound treatment 0.182 -0.00506 -0.16 0.195 0.00916 0.53 0.2639 0.4786 1467971 ChemDiv2_003492 O=C1N(CC2NCCc3ccccc23)C(=O)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O17 compound treatment 0.187 -6.25E-5 0.0 0.194 0.00816 0.47 0.3318 0.7042 1985459 ChemDiv2_003493 Clc1cccc(CSCCC(=O)NC2CCCC2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O18 compound treatment 0.196 0.00894 0.27 0.183 -0.00284 -0.16 0.0782 0.2443 1985460 ChemDiv2_003494 COC(=O)C1Cc2nc[nH]c2C(N1)c3ccc(OC)c(OC)c3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O19 compound treatment 0.182 -0.00506 -0.16 0.19 0.00416 0.24 0.0597 0.2085 1985461 ChemDiv2_003495 CCCS(=O)(=O)N1CCC(CC1)C(=O)NC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O20 compound treatment 0.184 -0.00306 -0.09 0.19 0.00416 0.24 0.1032 0.4 1985462 ChemDiv2_003496 CCOC(=O)CC1(N)CCCCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O21 compound treatment 0.195 0.00794 0.24 0.187 0.00116 0.07 0.2198 0.8686 1985463 ChemDiv2_003497 O=C(NCC1CCCO1)c2coc3nc4ccccc4nc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O22 compound treatment 0.185 -0.00206 -0.06 0.19 0.00416 0.24 0.1249 0.503 1131065 ChemDiv2_003498 Nc1ccn(n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O23 mock treatment 0.187 -6.25E-5 0.0 0.185 -8.44E-4 -0.05 -0.0358 -0.7344 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 O24 mock treatment 0.19 0.00294 0.09 0.182 -0.00384 -0.22 -0.0931 -0.3884 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P01 compound treatment 0.204 0.0169 0.52 0.206 0.0202 1.16 1.1916 0.9342 1985464 ChemDiv2_003499 CC1CCN(CCCN)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P02 compound treatment 0.188 9.38E-4 0.03 0.186 1.56E-4 0.01 0.0268 0.886 1149770 ChemDiv2_003500 OC(=O)c1cccc2c(CN3CCN(CC3)C(c4ccccc4)c5ccccc5)c[nH]c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P03 compound treatment 0.201 0.0139 0.43 0.214 0.0282 1.63 1.4531 0.864 1645151 ChemDiv2_003501 OC(=O)C1CCC(CNCc2cccnc2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P04 compound treatment 0.189 0.00194 0.06 0.187 0.00116 0.07 0.0894 0.9984 1985465 ChemDiv2_003502 CN(C)CCSc1nc(C)cc(C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P05 compound treatment 0.194 0.00694 0.21 0.19 0.00416 0.24 0.3206 0.9983 1985466 ChemDiv2_003503 OC(=O)C1CCC(=O)N1C2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P06 compound treatment 0.197 0.00994 0.31 0.193 0.00716 0.41 0.5084 0.989 1536614 ChemDiv2_003504 CCOc1ccccc1N2C(=O)CC(Nc3ccccc3)C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P07 compound treatment 0.193 0.00594 0.18 0.187 0.00116 0.07 0.1763 0.907 1985467 ChemDiv2_003505 Cc1cccc(N2CCN(CCN)CC2)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P08 compound treatment 0.186 -0.00106 -0.03 0.193 0.00716 0.41 0.2692 0.6492 1985468 ChemDiv2_003506 CSc1nnc(o1)c2ccccc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P09 compound treatment 0.193 0.00594 0.18 0.183 -0.00284 -0.16 0.013 0.0528 1862472 ChemDiv2_003507 Nc1ccc(CN2CCOCC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P10 compound treatment 0.245 0.0579 1.78 0.225 0.0392 2.26 2.8592 0.993 1466134 ChemDiv2_003508 COc1ccccc1NC(=O)c2cc3cc(Br)ccc3oc2=N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P11 compound treatment 0.193 0.00594 0.18 0.192 0.00616 0.36 0.3806 0.952 1606924 ChemDiv2_003509 OCCNC(=O)Cc1ccccn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P12 compound treatment 0.199 0.0119 0.37 0.193 0.00716 0.41 0.5519 0.9983 1985469 ChemDiv2_003510 CCOC(=O)c1sc(NC(=O)CN2C(=O)c3ccccc3C2=O)c(C(=O)OCC)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P13 compound treatment 0.189 0.00194 0.06 0.182 -0.00384 -0.22 -0.1149 -0.4996 1335094 ChemDiv2_003511 OC(=O)CCC(=O)N1CCN(CC1)C(=O)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P14 compound treatment 0.179 -0.00806 -0.25 0.177 -0.00884 -0.51 -0.5365 -0.9449 1150115 ChemDiv2_003512 O=C(Nc1nc2ccccc2n1CCN3CCCCC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P15 compound treatment 0.184 -0.00306 -0.09 0.196 0.0102 0.59 0.3482 0.5861 1047100 ChemDiv2_003513 Cc1cc(C(=O)N)c2ccccc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P16 compound treatment 0.185 -0.00206 -0.06 0.191 0.00516 0.3 0.1657 0.5443 1628981 ChemDiv2_003514 O=C1CSC(N1)c2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P17 compound treatment 0.192 0.00494 0.15 0.19 0.00416 0.24 0.2771 0.9756 1014454 ChemDiv2_003515 O=c1oc(nc2ccccc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P18 compound treatment 0.185 -0.00206 -0.06 0.189 0.00316 0.18 0.0841 0.4355 1572497 ChemDiv2_003516 CC(=O)Nc1nnc(CCS(=O)(=O)c2ccc3ccccc3c2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P19 compound treatment 0.193 0.00594 0.18 0.185 -8.44E-4 -0.05 0.0947 0.5009 1985470 ChemDiv2_003517 CC(=O)NCc1nc2ccccc2[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P20 compound treatment 0.187 -6.25E-5 0.0 0.184 -0.00184 -0.11 -0.0767 -0.7198 1985471 ChemDiv2_003518 Cc1cc(C)nc(SCCC(=O)O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P21 compound treatment 0.185 -0.00206 -0.06 0.187 0.00116 0.07 0.0024 0.0257 1985472 ChemDiv2_003519 O=C(NC1=C(CCC1)C#N)c2cc3ccccc3oc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P22 compound treatment 0.191 0.00394 0.12 0.188 0.00216 0.12 0.1737 0.9999 1930839 ChemDiv2_003520 Cc1nnc(SCc2ccccc2)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P23 mock treatment 0.191 0.00394 0.12 0.186 1.56E-4 0.01 0.092 0.7577 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1378 P24 mock treatment 0.209 0.0219 0.67 0.182 -0.00384 -0.22 0.3201 0.4507 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A01 compound treatment 0.236 0.0432 1.33 0.205 0.0165 0.95 1.6118 0.9865 1213399 ChemDiv2_003521 CCCc1cc2c(=O)c(coc2cc1OC)c3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A02 compound treatment 0.224 0.0312 0.96 0.243 0.0545 3.15 2.9028 0.8828 1609007 ChemDiv2_003522 Clc1ccc(OCc2nnc(NC(=O)C3CCCCC3)s2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A03 compound treatment 0.195 0.00222 0.07 0.194 0.00545 0.31 0.2709 0.8408 1294366 ChemDiv2_003523 COc1ccc(NC(=O)CSc2nc3cc4ccccc4cc3c(=O)n2CC=C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A04 compound treatment 0.204 0.0112 0.35 0.205 0.0165 0.95 0.9159 0.906 1271582 ChemDiv2_003524 O=C1N(CCCc2nc3ccccc3c(=O)n2Cc4ccco4)C(=O)c5ccccc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A05 compound treatment 0.201 0.00822 0.25 0.202 0.0135 0.78 0.7281 0.8912 1985473 ChemDiv2_003525 Cc1ccc(NC(=O)c2cnn(c2NC(=O)c3ccco3)c4ccccc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A06 compound treatment 0.217 0.0242 0.74 0.182 -0.00655 -0.38 0.2592 0.3103 1392176 ChemDiv2_003526 CCn1c(SCC(=O)OC)nc2n(C)c(=O)n(C)c(=O)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A07 compound treatment 0.215 0.0222 0.68 0.212 0.0235 1.35 1.441 0.9498 1620420 ChemDiv2_003527 C=CCn1c(Cc2ccccc2)nc3n(ncc3c1=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A08 compound treatment 0.199 0.00622 0.19 0.215 0.0265 1.53 1.2156 0.7895 1615833 ChemDiv2_003528 CCC(c1nnc(N)s1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A09 compound treatment 0.2 0.00722 0.22 0.193 0.00445 0.26 0.3388 0.9973 1595774 ChemDiv2_003529 CCCSc1nc2n(C)c(=O)[nH]c(=O)c2n1C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A10 compound treatment 0.211 0.0182 0.56 0.216 0.0275 1.59 1.5174 0.9023 1671963 ChemDiv2_003530 Nc1nnc(s1)c2ccccc2SCc3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A11 compound treatment 0.2 0.00722 0.22 0.197 0.00845 0.49 0.5022 0.9364 1705701 ChemDiv2_003531 COc1cc(OC)cc(c1)C(=O)N2CCN(C)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A12 compound treatment 0.207 0.0142 0.44 0.215 0.0265 1.53 1.3896 0.8744 1456152 ChemDiv2_003532 CC(=O)Nc1nc2ccccc2n1CCN3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A13 compound treatment 0.215 0.0222 0.68 0.209 0.0205 1.18 1.3185 0.9661 1420880 ChemDiv2_003533 CCn1c2ccccc2c3nnc(SCC(=O)Nc4ccc(cc4)S(=O)(=O)N)nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A14 compound treatment 0.191 -0.00178 -0.05 0.188 -5.48E-4 -0.03 -0.0611 -0.9661 1382489 ChemDiv2_003534 CCN(CC)CCn1c2nc(C)cn2c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A15 compound treatment 0.217 0.0242 0.74 0.197 0.00845 0.49 0.8719 0.979 1985474 ChemDiv2_003535 CCC(=O)Nc1nc2CC(CC(=O)c2s1)c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A16 compound treatment 0.198 0.00522 0.16 0.203 0.0145 0.83 0.7037 0.8279 1613265 ChemDiv2_003536 CC(C)Cn1c(=O)c2cc3c(=O)n(CC(C)C)c(=O)c3cc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A17 compound treatment 0.201 0.00822 0.25 0.218 0.0295 1.7 1.3816 0.8034 1480506 ChemDiv2_003537 CCC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)CC)c(=O)c3cc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A18 compound treatment 0.196 0.00322 0.1 0.194 0.00545 0.31 0.2927 0.8866 1123996 ChemDiv2_003538 CC(Oc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A19 compound treatment 0.194 0.00122 0.04 0.19 0.00145 0.08 0.0858 0.9341 1445496 ChemDiv2_003539 C=CCn1c(=N)n(CC(=O)c2ccco2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A20 compound treatment 0.204 0.0112 0.35 0.203 0.0145 0.83 0.8342 0.9236 1143616 ChemDiv2_003540 CN(C1CCS(=O)(=O)C1)C(=O)COc2cccc(Br)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A21 compound treatment 0.196 0.00322 0.1 0.186 -0.00255 -0.15 -0.0341 -0.1921 1515649 ChemDiv2_003541 COc1ccc(OC(C)C(=O)Nc2nnc[nH]2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A22 compound treatment 0.197 0.00422 0.13 0.191 0.00245 0.14 0.1919 0.999 1928306 ChemDiv2_003542 Oc1nc(SCC(=O)c2ccccc2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A23 mock treatment 0.19 -0.00278 -0.09 0.196 0.00745 0.43 0.2439 0.5557 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 A24 mock treatment 0.233 0.0402 1.24 0.196 0.00745 0.43 1.179 0.9002 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B01 compound treatment 0.209 0.0162 0.5 0.203 0.0145 0.83 0.9429 0.9697 1321267 ChemDiv2_003543 COc1ccc(Cc2c(O)nc(SC)n(c3ccccc3)c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B02 compound treatment 0.194 0.00122 0.04 0.196 0.00745 0.43 0.3308 0.7658 1985475 ChemDiv2_003544 CCC(=O)Nc1nc2ccccc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B03 compound treatment 0.202 0.00922 0.28 0.2 0.0115 0.66 0.6682 0.9285 1985476 ChemDiv2_003545 CCC(Sc1ccccn1)C(=O)Nc2ccc(Cl)cn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B04 compound treatment 0.19 -0.00278 -0.09 0.179 -0.00955 -0.55 -0.4505 -0.8071 1134754 ChemDiv2_003546 O=C(CN1C(=O)c2ccccc2C1=O)Nc3ccc(cc3)S(=O)(=O)Nc4ncccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B05 compound treatment 0.202 0.00922 0.28 0.198 0.00945 0.55 0.5865 0.9534 1274302 ChemDiv2_003547 COc1ccccc1N2CCN(CC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B06 compound treatment 0.203 0.0102 0.31 0.193 0.00445 0.26 0.404 0.995 1985477 ChemDiv2_003548 COC(=O)C1=CNC=C(C1c2cccc3ccccc23)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B07 compound treatment 0.204 0.0112 0.35 0.192 0.00345 0.2 0.3849 0.966 1234602 ChemDiv2_003549 Cc1nc2ccc(Cc3ccc4nc(C)oc(=O)c4c3)cc2c(=O)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B08 compound treatment 0.198 0.00522 0.16 0.195 0.00645 0.37 0.377 0.9291 1714761 ChemDiv2_003550 CC1=C(C(C2=C(CCCC2=O)N1)c3ccc(C)cc3)C(=O)Nc4cc(C)ccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B09 compound treatment 0.193 2.19E-4 0.01 0.19 0.00145 0.08 0.064 0.7614 1448706 ChemDiv2_003551 CCN(Cc1ccccc1)C(=O)CN2C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B10 compound treatment 0.208 0.0152 0.47 0.194 0.00545 0.31 0.5536 0.9814 1612493 ChemDiv2_003552 Cc1cccc(c1)C(=O)Nc2sc3CCCc3c2C(=O)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B11 compound treatment 0.2 0.00722 0.22 0.188 -5.48E-4 -0.03 0.1346 0.6001 1285041 ChemDiv2_003553 COC(=O)CNC(=O)c1cc(nc2ccccc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B12 compound treatment 0.196 0.00322 0.1 0.196 0.00745 0.43 0.3743 0.8476 1665381 ChemDiv2_003554 CCCC(=O)N1C(C2=C(CCCC2=O)Nc3ccccc13)c4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B13 compound treatment 0.198 0.00522 0.16 0.196 0.00745 0.43 0.4178 0.9096 1985478 ChemDiv2_003555 C=CCSc1nnc2n(c3ccccc3)c(=O)c4c5CCCc5sc4n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B14 compound treatment 0.191 -0.00178 -0.05 0.196 0.00745 0.43 0.2656 0.6122 1033505 ChemDiv2_003556 O=c1[nH]c2ccccc2c(=O)n1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B15 compound treatment 0.195 0.00222 0.07 0.192 0.00345 0.2 0.1892 0.898 1478188 ChemDiv2_003557 O=C(CN1C(=O)c2ccccc2C1=O)N3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B16 compound treatment 0.205 0.0122 0.38 0.192 0.00345 0.2 0.4067 0.956 1526658 ChemDiv2_003558 Cc1ccccc1c2nc3cc(NC(=O)c4cccs4)ccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B17 compound treatment 0.223 0.0302 0.93 0.205 0.0165 0.95 1.3291 0.9999 1443126 ChemDiv2_003559 COc1ccccc1C(=O)Nc2cccc3nsnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B18 compound treatment 0.194 0.00122 0.04 0.189 4.52E-4 0.03 0.0449 0.9843 1985479 ChemDiv2_003560 COc1ncnc2sc(C(=O)O)c(C)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B19 compound treatment 0.141 -0.0518 -1.59 0.138 -0.0505 -2.92 -3.1906 -0.9594 1187503 ChemDiv2_003561 CCN(CC)Cc1c(O)c(CC)cc2c(=O)c(coc12)c3nc4ccccc4s3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B20 compound treatment 0.202 0.00922 0.28 0.189 4.52E-4 0.03 0.2189 0.7689 1985480 ChemDiv2_003562 CCN(C(=O)Cc1c(C(=O)O)n(CC)c2ccccc12)c3cccc(Cl)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B21 compound treatment 0.194 0.00122 0.04 0.195 0.00645 0.37 0.29 0.7743 1985481 ChemDiv2_003563 Clc1cccc(Oc2ncnc3c4ccccc4oc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B22 compound treatment 0.197 0.00422 0.13 0.189 4.52E-4 0.03 0.1102 0.8326 1411618 ChemDiv2_003564 Cc1ccc(cc1)c2nn(CC(=O)N)c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B23 mock treatment 0.192 -7.81E-4 -0.02 0.195 0.00645 0.37 0.2465 0.6601 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 B24 mock treatment 0.207 0.0142 0.44 0.2 0.0115 0.66 0.7769 0.9798 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C01 compound treatment 0.173 -0.0198 -0.61 0.189 4.52E-4 0.03 -0.4117 -0.6762 1661025 ChemDiv2_003565 CCOC(=O)c1ccc(o1)c2coc3cc(O)c(CC)cc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C02 compound treatment 0.177 -0.0158 -0.49 0.182 -0.00655 -0.38 -0.6106 -0.9924 1146986 ChemDiv2_003566 OCCCN1C(=O)C2C3CC(C=C3)C2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C03 compound treatment 0.184 -0.00878 -0.27 0.179 -0.00955 -0.55 -0.5809 -0.946 1167604 ChemDiv2_003567 CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2ncn(Cc3ccccc3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C04 compound treatment 0.179 -0.0138 -0.42 0.18 -0.00855 -0.49 -0.6488 -0.9971 1564137 ChemDiv2_003568 CC(C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C05 compound treatment 0.182 -0.0108 -0.33 0.183 -0.00555 -0.32 -0.4611 -0.9999 1322613 ChemDiv2_003569 Cc1c(CCN)c2cccc3CCCn1c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C06 compound treatment 0.178 -0.0148 -0.45 0.182 -0.00655 -0.38 -0.5889 -0.9958 1729074 ChemDiv2_003570 Cn1c(=O)n(C)c2nc(SCc3ccc(F)cc3)n(Cc4ccccc4)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C07 compound treatment 0.19 -0.00278 -0.09 0.192 0.00345 0.2 0.0805 0.371 1985482 ChemDiv2_003571 Cc1cc(C)nc(Nc2ccccc2Br)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C08 compound treatment 0.179 -0.0138 -0.42 0.182 -0.00655 -0.38 -0.5671 -0.9984 1186388 ChemDiv2_003572 COc1ccc(N2C(=O)c3ccc(cc3C2=O)c4nc5ccccc5c(=O)o4)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C09 compound treatment 0.194 0.00122 0.04 0.198 0.00945 0.55 0.4125 0.7539 1566137 ChemDiv2_003573 CCOC(=O)C(C)Sc1nc2n(C)c(=O)[nH]c(=O)c2n1CC(O)COc3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C10 compound treatment 0.167 -0.0258 -0.79 0.172 -0.0165 -0.96 -1.2365 -0.9957 1985483 ChemDiv2_003574 N#Cc1ccc(Sc2nc3ccccc3[nH]2)cc1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C11 compound treatment 0.18 -0.0128 -0.39 0.177 -0.0115 -0.67 -0.7496 -0.9682 1341100 ChemDiv2_003575 OC(COc1ccccc1C(=O)O)Cn2cnc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C12 compound treatment 0.182 -0.0108 -0.33 0.18 -0.00855 -0.49 -0.5836 -0.9812 1397415 ChemDiv2_003576 CCC(=O)Nc1nc2ccccc2n1CCN3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C13 compound treatment 0.175 -0.0178 -0.55 0.177 -0.0115 -0.67 -0.8583 -0.9951 1625849 ChemDiv2_003577 O=C1N(CSc2nc3ccccc3[nH]2)C(=O)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C14 compound treatment 0.18 -0.0128 -0.39 0.18 -0.00855 -0.49 -0.6271 -0.9936 1286795 ChemDiv2_003578 CN(C)C(=O)c1cnn(c1NC(=O)c2ccc(Br)cc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C15 compound treatment 0.179 -0.0138 -0.42 0.188 -5.48E-4 -0.03 -0.3221 -0.7578 1946553 ChemDiv2_003579 COc1nc(c2ccccc2)c3cc(C)ccc3n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C16 compound treatment 0.181 -0.0118 -0.36 0.179 -0.00955 -0.55 -0.6462 -0.9792 1706155 ChemDiv2_003580 CC(=O)Oc1ccc(cc1)N2C(=O)c3ccc(cc3C2=O)c4nc5ccccc5c(=O)o4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C17 compound treatment 0.182 -0.0108 -0.33 0.184 -0.00455 -0.26 -0.4202 -0.9934 1985484 ChemDiv2_003581 CC(C)(C)C(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)C(C)(C)C)c(=O)c3cc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C18 compound treatment 0.181 -0.0118 -0.36 0.18 -0.00855 -0.49 -0.6053 -0.9884 1985485 ChemDiv2_003582 CCC(C)n1c(=O)[nH]c2CCCc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C19 compound treatment 0.166 -0.0268 -0.82 0.171 -0.0175 -1.01 -1.2991 -0.9947 1606911 ChemDiv2_003583 Cc1ccc(Cn2c(=N)n(CC(=O)c3ccco3)c4ccccc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C20 compound treatment 0.179 -0.0138 -0.42 0.175 -0.0135 -0.78 -0.853 -0.9585 1777351 ChemDiv2_003584 CCCCn1c(=O)[nH]c2CCCc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C21 compound treatment 0.176 -0.0168 -0.52 0.177 -0.0115 -0.67 -0.8366 -0.992 1526424 ChemDiv2_003585 CCCn1c(nc2c(=O)n(C)c(=O)[nH]c12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C22 compound treatment 0.176 -0.0168 -0.52 0.179 -0.00955 -0.55 -0.7549 -0.9995 1033442 ChemDiv2_003586 Oc1nc(SCc2ccccc2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C23 mock treatment 0.178 -0.0148 -0.45 0.176 -0.0125 -0.72 -0.8339 -0.9747 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 C24 mock treatment 0.19 -0.00278 -0.09 0.18 -0.00855 -0.49 -0.4096 -0.8174 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D01 compound treatment 0.198 0.00522 0.16 0.2 0.0115 0.66 0.5812 0.8539 1236687 ChemDiv2_003587 Fc1cccc(c1)C(=O)N2CCN(CC2)C(=O)C3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D02 compound treatment 0.188 -0.00478 -0.15 0.187 -0.00155 -0.09 -0.1672 -0.9716 1724706 ChemDiv2_003588 Cc1ccc2nsnc2c1NC(=O)c3cccc(Cl)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D03 compound treatment 0.192 -7.81E-4 -0.02 0.19 0.00145 0.08 0.0423 0.485 1985486 ChemDiv2_003589 CCC(Sc1nc2ccccc2s1)C(=O)Nc3ccccc3C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D04 compound treatment 0.191 -0.00178 -0.05 0.185 -0.00355 -0.2 -0.1837 -0.8657 1397326 ChemDiv2_003590 Cc1cccc(NC(=O)c2ccn(n2)C(=O)Oc3ccccc3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D05 compound treatment 0.185 -0.00778 -0.24 0.181 -0.00755 -0.44 -0.4775 -0.9601 1089467 ChemDiv2_003591 Cc1cc(O)nc(n1)N2C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D06 compound treatment 0.187 -0.00578 -0.18 0.181 -0.00755 -0.44 -0.434 -0.9218 1149234 ChemDiv2_003592 OC(=O)C1C2OC3(CN(Cc4ccccc4)C(=O)C13)C=C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D07 compound treatment 0.199 0.00622 0.19 0.187 -0.00155 -0.09 0.072 0.341 1471918 ChemDiv2_003593 Clc1cc(nc(n1)N2CCCC2)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D08 compound treatment 0.168 -0.0248 -0.76 0.179 -0.00955 -0.55 -0.9289 -0.9874 1666375 ChemDiv2_003594 CC(NC(=O)c1cc2cccc(CC=C)c2oc1=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D09 compound treatment 0.194 0.00122 0.04 0.188 -5.48E-4 -0.03 0.0041 0.0837 1588410 ChemDiv2_003595 OCCNc1cc(ncn1)n2nc(cc2c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D10 compound treatment 0.191 -0.00178 -0.05 0.187 -0.00155 -0.09 -0.102 -0.9723 1697507 ChemDiv2_003596 O=c1n(c2ccccc2)c(nc3n(ncc13)c4ccccc4)c5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D11 compound treatment 0.202 0.00922 0.28 0.201 0.0125 0.72 0.709 0.9172 1650656 ChemDiv2_003597 Cc1nnc(SC2CC(=O)N(C2=O)c3ccc(C)cc3)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D12 compound treatment 0.186 -0.00678 -0.21 0.185 -0.00355 -0.2 -0.2924 -1.0 1985487 ChemDiv2_003598 CCSc1nc2sc3COC(C)(C)Cc3c2c(=O)n1c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D13 compound treatment 0.191 -0.00178 -0.05 0.189 4.52E-4 0.03 -0.0203 -0.3344 1444605 ChemDiv2_003599 CCSc1nc2sc3CN(C)CCc3c2c(=O)n1c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D14 compound treatment 0.175 -0.0178 -0.55 0.167 -0.0215 -1.24 -1.2668 -0.9318 1515816 ChemDiv2_003600 CCOc1cccc(c1)C(=O)Nc2cccc(c3nc4ccccc4[nH]3)c2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D15 compound treatment 0.187 -0.00578 -0.18 0.179 -0.00955 -0.55 -0.5157 -0.89 1331335 ChemDiv2_003601 OC(Cn1c(=N)n(Cc2ccccc2)c3ccccc13)c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D16 compound treatment 0.187 -0.00578 -0.18 0.188 -5.48E-4 -0.03 -0.1481 -0.8202 1561694 ChemDiv2_003602 CCCC1CC(CSc2nc3ccccc3[nH]2)OC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D17 compound treatment 0.19 -0.00278 -0.09 0.191 0.00245 0.14 0.0396 0.2396 1174383 ChemDiv2_003603 CCOc1ccc(cc1Br)C(=O)Nc2cccc3nsnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D18 compound treatment 0.186 -0.00678 -0.21 0.186 -0.00255 -0.15 -0.2516 -0.9854 1309572 ChemDiv2_003604 O=C(Cn1cnc2scc(c3ccccc3)c2c1=O)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D19 compound treatment 0.179 -0.0138 -0.42 0.174 -0.0145 -0.84 -0.8939 -0.9498 1612854 ChemDiv2_003605 COC(=O)c1c(C)oc2ccc(O)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D20 compound treatment 0.201 0.00822 0.25 0.184 -0.00455 -0.26 -0.007 -0.0193 1985488 ChemDiv2_003606 COc1ccccc1N2CCN(CC2)c3ncc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)c5ccccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D21 compound treatment 0.185 -0.00778 -0.24 0.188 -5.48E-4 -0.03 -0.1916 -0.7938 1011785 ChemDiv2_003607 O=C(CN1C(=O)c2ccccc2C1=O)Nc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D22 compound treatment 0.188 -0.00478 -0.15 0.185 -0.00355 -0.2 -0.2489 -0.9867 1731728 ChemDiv2_003608 CCCOc1nnc(c2ccc(C)c(c2)S(=O)(=O)N(C)C)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D23 mock treatment 0.187 -0.00578 -0.18 0.181 -0.00755 -0.44 -0.434 -0.9218 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 D24 mock treatment 0.195 0.00222 0.07 0.182 -0.00655 -0.38 -0.2192 -0.5703 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E01 compound treatment 0.182 -0.0108 -0.33 0.223 0.0345 1.99 1.1726 0.5813 1569706 ChemDiv2_003609 CCCCn1c(=N)n(CC(O)c2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E02 compound treatment 0.196 0.00322 0.1 0.198 0.00945 0.55 0.456 0.8219 1948008 ChemDiv2_003610 Fc1ccc(NC(=O)CSc2nsc(SCC(=O)Nc3ccc(F)cc3)n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E03 compound treatment 0.19 -0.00278 -0.09 0.186 -0.00255 -0.15 -0.1646 -0.9667 1926921 ChemDiv2_003611 Brc1ccc(cc1)c2nnc(SC(=O)OCc3ccccc3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E04 compound treatment 0.185 -0.00778 -0.24 0.182 -0.00655 -0.38 -0.4367 -0.9756 1661495 ChemDiv2_003612 CC(C)CC(Nc1ncnc2ccc(C)cc12)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E05 compound treatment 0.184 -0.00878 -0.27 0.182 -0.00655 -0.38 -0.4584 -0.9864 1027121 ChemDiv2_003613 Cc1nc(c([nH]1)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E06 compound treatment 0.198 0.00522 0.16 0.187 -0.00155 -0.09 0.0503 0.2735 1068433 ChemDiv2_003614 CC1C(N(C)C(CC1=O)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E07 compound treatment 0.188 -0.00478 -0.15 0.188 -5.48E-4 -0.03 -0.1264 -0.8402 1710211 ChemDiv2_003615 Cc1cc(C)nc(Nc2ccccc2O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E08 compound treatment 0.192 -7.81E-4 -0.02 0.188 -5.48E-4 -0.03 -0.0394 -0.9907 1293534 ChemDiv2_003616 OC(=O)CNc1ncnc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E09 compound treatment 0.188 -0.00478 -0.15 0.189 4.52E-4 0.03 -0.0855 -0.5727 1448443 ChemDiv2_003617 CN(C)c1nc2n(C)c(=O)[nH]c(=O)c2n1Cc3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E10 compound treatment 0.195 0.00222 0.07 0.19 0.00145 0.08 0.1075 0.9948 1176262 ChemDiv2_003618 OC(CN1CCCCC1)Cn2c3CCCCc3c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E11 compound treatment 0.189 -0.00378 -0.12 0.192 0.00345 0.2 0.0587 0.2545 1985489 ChemDiv2_003619 CCOc1ccc(OCCSc2nc3ccccc3n2CC(O)CO)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E12 compound treatment 0.191 -0.00178 -0.05 0.19 0.00145 0.08 0.0206 0.2052 1225379 ChemDiv2_003620 CCC(=O)Nc1nc2ccccc2n1CCN(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E13 compound treatment 0.191 -0.00178 -0.05 0.187 -0.00155 -0.09 -0.102 -0.9723 1985490 ChemDiv2_003621 Cc1nnc(SCC(=O)Nc2ccccn2)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E14 compound treatment 0.2 0.00722 0.22 0.176 -0.0125 -0.72 -0.3555 -0.469 1624516 ChemDiv2_003622 O=C(Nc1nccs1)C2CC2(c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E15 compound treatment 0.206 0.0132 0.41 0.212 0.0235 1.35 1.2453 0.8805 1673253 ChemDiv2_003623 COc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E16 compound treatment 0.191 -0.00178 -0.05 0.221 0.0325 1.87 1.2867 0.6861 1985491 ChemDiv2_003624 Nc1cccc(c1)c2nnc(o2)c3cccc(N)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E17 compound treatment 0.196 0.00322 0.1 0.195 0.00645 0.37 0.3335 0.8649 1286612 ChemDiv2_003625 O=C(Nc1c[nH]c(=O)[nH]c1=O)c2ccc3C(=O)N(C(=O)c3c2)c4ccc(cc4)C(=O)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E18 compound treatment 0.196 0.00322 0.1 0.19 0.00145 0.08 0.1293 0.9966 1623041 ChemDiv2_003626 O=C(CN1C(=O)c2ccccc2C1=O)OCc3nc4ccccc4s3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E19 compound treatment 0.172 -0.0208 -0.64 0.171 -0.0175 -1.01 -1.1686 -0.9753 1701518 ChemDiv2_003627 COc1ccc(cc1)c2cn3c(nc4ccccc43)n2CCN5CCN(CCO)CC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E20 compound treatment 0.184 -0.00878 -0.27 0.185 -0.00355 -0.2 -0.3359 -0.9907 1690451 ChemDiv2_003628 O=c1[nH]c2CCCc2c(=O)n1Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E21 compound treatment 0.187 -0.00578 -0.18 0.186 -0.00255 -0.15 -0.2298 -0.9956 1392568 ChemDiv2_003629 CCn1c2ccccc2c3nnc(SCC(=O)N4CCCc5ccccc45)nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E22 compound treatment 0.189 -0.00378 -0.12 0.185 -0.00355 -0.2 -0.2272 -0.964 1483513 ChemDiv2_003630 CNc1nc2ccccc2n1CCO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E23 mock treatment 0.185 -0.00778 -0.24 0.18 -0.00855 -0.49 -0.5184 -0.9447 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 E24 mock treatment 0.202 0.00922 0.28 0.189 4.52E-4 0.03 0.2189 0.7689 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F01 compound treatment 0.2 0.00722 0.22 0.196 0.00745 0.43 0.4613 0.9526 1202698 ChemDiv2_003631 COc1ccc2ccccc2c1CN3CCN(CC3)C(=O)c4ccncc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F02 compound treatment 0.191 -0.00178 -0.05 0.195 0.00645 0.37 0.2248 0.5967 1211430 ChemDiv2_003632 Cc1ccc2nsnc2c1NC(=O)C(c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F03 compound treatment 0.191 -0.00178 -0.05 0.188 -5.48E-4 -0.03 -0.0611 -0.9661 1196151 ChemDiv2_003633 Nc1nc(SCc2cnc(o2)c3ccccc3)nc4[nH]cnc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F04 compound treatment 0.191 -0.00178 -0.05 0.183 -0.00555 -0.32 -0.2653 -0.8161 1575799 ChemDiv2_003634 COC(=O)n1ccc(n1)C(=O)Nc2ccccc2F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F05 compound treatment 0.23 0.0372 1.14 0.209 0.0205 1.18 1.6447 0.9999 1985492 ChemDiv2_003635 CC(C)Cc1ccc(cc1)C(C)C(=O)Nc2nccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F06 compound treatment 0.154 -0.0388 -1.19 0.159 -0.0295 -1.71 -2.0502 -0.9846 1565119 ChemDiv2_003636 CCC(Sc1nnc2c3ccccc3[nH]c2n1)C(=O)Nc4ccc(cc4)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F07 compound treatment 0.195 0.00222 0.07 0.185 -0.00355 -0.2 -0.0967 -0.4475 1518006 ChemDiv2_003637 COc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F08 compound treatment 0.227 0.0342 1.05 0.213 0.0245 1.41 1.7428 0.9895 1196538 ChemDiv2_003638 O=C(Nc1ccc2oc(nc2c1)c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F09 compound treatment 0.252 0.0592 1.82 0.194 0.00545 0.31 1.5105 0.8172 1616520 ChemDiv2_003639 COc1ccc(Nc2nc(nc3ccccc23)c4ccncc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F10 compound treatment 0.186 -0.00678 -0.21 0.18 -0.00855 -0.49 -0.4966 -0.9265 1409955 ChemDiv2_003640 O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4ncccc4o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F11 compound treatment 0.23 0.0372 1.14 0.235 0.0465 2.68 2.7066 0.9279 1503587 ChemDiv2_003641 COc1cccc(c1)C(NC(=O)c2ccccc2)c3ccc4cccnc4c3O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F12 compound treatment 0.205 0.0122 0.38 0.207 0.0185 1.07 1.0193 0.902 1985493 ChemDiv2_003642 CCOC(=O)CSc1nc(N)c2c3CCCCc3sc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F13 compound treatment 0.192 -7.81E-4 -0.02 0.187 -0.00155 -0.09 -0.0802 -0.8664 1654439 ChemDiv2_003643 CCOC(=O)c1c(NC(=O)C)sc2c(OCC(O)CNC(C)(C)C)c(Br)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F14 compound treatment 0.19 -0.00278 -0.09 0.197 0.00845 0.49 0.2847 0.5745 1863043 ChemDiv2_003644 COc1ccc(cc1NC(=O)C)c2nc3ccccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F15 compound treatment 0.216 0.0232 0.71 0.201 0.0125 0.72 1.0135 1.0 1295749 ChemDiv2_003645 Nc1nnc(SCC(=O)n2c3ccccc3c4ccccc24)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F16 compound treatment 0.194 0.00122 0.04 0.192 0.00345 0.2 0.1675 0.8256 1443603 ChemDiv2_003646 CCCCC1CC(CSc2nnc[nH]2)OC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F17 compound treatment 0.192 -7.81E-4 -0.02 0.199 0.0105 0.6 0.4099 0.6784 1985494 ChemDiv2_003647 CCCCC(=O)Nc1cccc2nsnc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F18 compound treatment 0.191 -0.00178 -0.05 0.189 4.52E-4 0.03 -0.0203 -0.3344 1417832 ChemDiv2_003648 CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCC(=O)OC)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F19 compound treatment 0.202 0.00922 0.28 0.196 0.00745 0.43 0.5048 0.9795 1673558 ChemDiv2_003649 CC(C)OC(=O)c1c(C)oc2ccc(OC(=O)N3CCOCC3)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F20 compound treatment 0.173 -0.0198 -0.61 0.175 -0.0135 -0.78 -0.9835 -0.9922 1452684 ChemDiv2_003650 CCc1nc2ccccc2n1CC(O)COc3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F21 compound treatment 0.188 -0.00478 -0.15 0.186 -0.00255 -0.15 -0.2081 -1.0 1392118 ChemDiv2_003651 CC(N1C(=O)c2ccccc2C1=O)C(=O)N3CCN(CC3)c4ccc(C)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F22 compound treatment 0.192 -7.81E-4 -0.02 0.187 -0.00155 -0.09 -0.0802 -0.8664 1270735 ChemDiv2_003652 Cn1c(=O)n(C)c2nc(Oc3ccc4OCOc4c3)n(Cc5ccc(F)cc5)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F23 mock treatment 0.187 -0.00578 -0.18 0.193 0.00445 0.26 0.0561 0.1794 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 F24 mock treatment 0.199 0.00622 0.19 0.191 0.00245 0.14 0.2354 0.9891 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G01 compound treatment 0.185 -0.00778 -0.24 0.183 -0.00555 -0.32 -0.3958 -0.9897 1157550 ChemDiv2_003653 C=CCn1c(NCc2ccc3OCOc3c2)nc4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G02 compound treatment 0.191 -0.00178 -0.05 0.188 -5.48E-4 -0.03 -0.0611 -0.9661 1944148 ChemDiv2_003654 Cc1nnc(SCc2ccc(cc2)C(=O)O)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G03 compound treatment 0.156 -0.0368 -1.13 0.152 -0.0365 -2.11 -2.2926 -0.9572 1318133 ChemDiv2_003655 Fc1ccccc1C(=O)Nc2ccccc2c3nc4ccccc4[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G04 compound treatment 0.198 0.00522 0.16 0.184 -0.00455 -0.26 -0.0723 -0.2348 1985495 ChemDiv2_003656 CCC(Sc1nc2ccccc2s1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G05 compound treatment 0.18 -0.0128 -0.39 0.179 -0.00955 -0.55 -0.6679 -0.9862 1919506 ChemDiv2_003657 CSc1nc2c(ccc3ccccc23)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G06 compound treatment 0.204 0.0112 0.35 0.198 0.00945 0.55 0.63 0.9755 1571661 ChemDiv2_003658 OC(=O)CSc1nc(c([nH]1)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G07 compound treatment 0.172 -0.0208 -0.64 0.169 -0.0195 -1.13 -1.2503 -0.9637 1092526 ChemDiv2_003659 c1cn2cc(nc2s1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G08 compound treatment 0.187 -0.00578 -0.18 0.183 -0.00555 -0.32 -0.3523 -0.9614 1985496 ChemDiv2_003660 Cc1n[nH]c(C)c1Sc2n[nH]c(=O)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G09 compound treatment 0.187 -0.00578 -0.18 0.192 0.00345 0.2 0.0152 0.0571 1651780 ChemDiv2_003661 Cc1ccc(Cn2c(SCC(O)CO)nc3n(C)c(=O)[nH]c(=O)c23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G10 compound treatment 0.189 -0.00378 -0.12 0.186 -0.00255 -0.15 -0.1863 -0.9932 1328756 ChemDiv2_003662 Nc1nc2ccccc2n1CCN3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G11 compound treatment 0.19 -0.00278 -0.09 0.19 0.00145 0.08 -0.0012 -0.01 1416633 ChemDiv2_003663 CCOC(=O)N1CCN(CC1)C(=O)CC(c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G12 compound treatment 0.193 2.19E-4 0.01 0.187 -0.00155 -0.09 -0.0585 -0.6521 1677178 ChemDiv2_003664 CCN(CC)CCn1c(NC(=O)CC)nc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G13 compound treatment 0.195 0.00222 0.07 0.19 0.00145 0.08 0.1075 0.9948 1260672 ChemDiv2_003665 CCOC(=O)Cc1csc(NC(=O)COc2c(C)cccc2C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G14 compound treatment 0.187 -0.00578 -0.18 0.182 -0.00655 -0.38 -0.3932 -0.9407 1985497 ChemDiv2_003666 Cc1nn(c2ccc(Cl)cc2Cl)c(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G15 compound treatment 0.184 -0.00878 -0.27 0.187 -0.00155 -0.09 -0.2542 -0.8935 1373053 ChemDiv2_003667 NS(=O)(=O)c1ccc(NC(=O)CSc2ccccn2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G16 compound treatment 0.193 2.19E-4 0.01 0.198 0.00945 0.55 0.3908 0.7158 1211062 ChemDiv2_003668 CC(=O)Oc1cccc(c1)c2nc3ccccc3c(=O)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G17 compound treatment 0.187 -0.00578 -0.18 0.185 -0.00355 -0.2 -0.2706 -0.9975 1480638 ChemDiv2_003669 O=C(Nc1c[nH]c(=O)[nH]c1=O)C(c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G18 compound treatment 0.184 -0.00878 -0.27 0.183 -0.00555 -0.32 -0.4176 -0.9964 1638448 ChemDiv2_003670 O=C(Nc1nc(cs1)c2ccc3OCOc3c2)c4cc5ccccc5oc4=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G19 compound treatment 0.177 -0.0158 -0.49 0.171 -0.0175 -1.01 -1.0599 -0.9431 1985498 ChemDiv2_003671 Cc1noc(n1)c2ccccc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G20 compound treatment 0.177 -0.0158 -0.49 0.174 -0.0145 -0.84 -0.9374 -0.966 1269795 ChemDiv2_003672 O=C(Nc1cccc(c1)c2nc3ccccc3o2)c4cc(=O)c5ccccc5o4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G21 compound treatment 0.183 -0.00978 -0.3 0.179 -0.00955 -0.55 -0.6027 -0.9594 1985499 ChemDiv2_003673 CCC1C(=O)NC(=NC1=O)SCC(=O)NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G22 compound treatment 0.178 -0.0148 -0.45 0.178 -0.0105 -0.61 -0.7523 -0.9896 1328542 ChemDiv2_003674 O=C(NCC1COc2ccccc2O1)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G23 mock treatment 0.185 -0.00778 -0.24 0.183 -0.00555 -0.32 -0.3958 -0.9897 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 G24 mock treatment 0.187 -0.00578 -0.18 0.187 -0.00155 -0.09 -0.189 -0.9494 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H01 compound treatment 0.19 -0.00278 -0.09 0.19 0.00145 0.08 -0.0012 -0.01 1985500 ChemDiv2_003675 C(Cc1c[nH]c2ccccc12)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H02 compound treatment 0.192 -7.81E-4 -0.02 0.194 0.00545 0.31 0.2057 0.6513 1985501 ChemDiv2_003676 O=C(CSc1ccccn1)Nc2ccc(cc2)c3ccc(NC(=O)CSc4ccccn4)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H03 compound treatment 0.197 0.00422 0.13 0.192 0.00345 0.2 0.2327 0.9784 1985502 ChemDiv2_003677 O=C(OCc1cnc(o1)c2ccccc2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H04 compound treatment 0.132 -0.0608 -1.87 0.13 -0.0585 -3.38 -3.713 -0.9609 1412880 ChemDiv2_003678 C(Nc1ncnc2ccccc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H05 compound treatment 0.191 -0.00178 -0.05 0.185 -0.00355 -0.2 -0.1837 -0.8657 1228522 ChemDiv2_003679 CSc1nc2sc3CCCCc3c2c(=O)n1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H06 compound treatment 0.189 -0.00378 -0.12 0.187 -0.00155 -0.09 -0.1455 -0.9916 1249130 ChemDiv2_003680 CCCn1c2ccccc2c3nnc(SCOC(=O)CN4C(=O)c5ccccc5C4=O)nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H07 compound treatment 0.193 2.19E-4 0.01 0.18 -0.00855 -0.49 -0.3444 -0.6974 1660833 ChemDiv2_003681 COC(=O)COc1ccc2c(=O)c(coc2c1)c3ccccc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H08 compound treatment 0.202 0.00922 0.28 0.198 0.00945 0.55 0.5865 0.9534 1677022 ChemDiv2_003682 O=C(COc1ccccc1)Nc2ccc(cc2)c3nc4ncccc4o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H09 compound treatment 0.185 -0.00778 -0.24 0.19 0.00145 0.08 -0.1099 -0.4335 1160263 ChemDiv2_003683 C1CCC(CC1)Nc2nc(nc3ccccc23)c4ccncc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H10 compound treatment 0.186 -0.00678 -0.21 0.191 0.00245 0.14 -0.0473 -0.1878 1599171 ChemDiv2_003684 O=C1CCCC2=C1C(Nc3ccccc3N2)c4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H11 compound treatment 0.219 0.0262 0.81 0.24 0.0515 2.97 2.6716 0.8676 1221016 ChemDiv2_003685 COc1ccc(cc1)C(NC(=O)c2ccccc2)c3ccc4cccnc4c3O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H12 compound treatment 0.183 -0.00978 -0.3 0.181 -0.00755 -0.44 -0.521 -0.9836 1384204 ChemDiv2_003686 O=C(CN1C(=O)c2ccccc2C1=O)N3c4ccccc4CCc5ccccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H13 compound treatment 0.195 0.00222 0.07 0.195 0.00645 0.37 0.3117 0.8229 1514352 ChemDiv2_003687 CCCN1C(=O)C(Cc2nc3ccccc3c(=O)n2C)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H14 compound treatment 0.195 0.00222 0.07 0.193 0.00445 0.26 0.2301 0.8648 1651359 ChemDiv2_003688 O=C1C2C3CC(C=C3)C2C(=O)N1CCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H15 compound treatment 0.185 -0.00778 -0.24 0.184 -0.00455 -0.26 -0.355 -0.9989 1312208 ChemDiv2_003689 Nc1nnc(SCC(=O)N2CCc3ccccc3C2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H16 compound treatment 0.183 -0.00978 -0.3 0.179 -0.00955 -0.55 -0.6027 -0.9594 1350114 ChemDiv2_003690 CN(C)c1ccc(cc1)C2Nc3ccc4ncccc4c3C5=C2C(=O)CCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H17 compound treatment 0.201 0.00822 0.25 0.204 0.0155 0.89 0.8098 0.873 1523430 ChemDiv2_003691 CC1(C)Cc2ccccc2C(=N1)CSc3ccccc3C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H18 compound treatment 0.193 2.19E-4 0.01 0.191 0.00245 0.14 0.1049 0.7399 1447449 ChemDiv2_003692 CCCCN(CC)C(=O)c1sc2ncn(CC(=O)N(CC)CC)c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H19 compound treatment 0.167 -0.0258 -0.79 0.159 -0.0295 -1.71 -1.7675 -0.9392 1171480 ChemDiv2_003693 CC(=C)COc1ccc2oc(c(C(=O)O)c2c1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H20 compound treatment 0.195 0.00222 0.07 0.212 0.0235 1.35 1.0061 0.7418 1302163 ChemDiv2_003694 OC(=O)CNc1nc(c2ccccc2)c3cc(Br)ccc3n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H21 compound treatment 0.181 -0.0118 -0.36 0.184 -0.00455 -0.26 -0.442 -0.9875 1648808 ChemDiv2_003695 Cn1c(=O)n(C)c2ncn(Cc3ccc(F)cc3)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H22 compound treatment 0.188 -0.00478 -0.15 0.181 -0.00755 -0.44 -0.4123 -0.896 1985503 ChemDiv2_003696 CCCOc1cccc(c1)C(=O)Nc2c[nH]c(=O)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H23 mock treatment 0.185 -0.00778 -0.24 0.185 -0.00355 -0.2 -0.3141 -0.997 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 H24 mock treatment 0.192 -7.81E-4 -0.02 0.194 0.00545 0.31 0.2057 0.6513 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I01 compound treatment 0.191 -0.00178 -0.05 0.2 0.0115 0.66 0.429 0.6463 1310171 ChemDiv2_003697 Cn1c(CNc2ccc(cc2)C(=O)O)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I02 compound treatment 0.167 -0.0258 -0.79 0.166 -0.0225 -1.3 -1.4816 -0.9717 1402934 ChemDiv2_003698 COc1ccc2[nH]c(SCC(=O)c3ccc4OCOc4c3)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I03 compound treatment 0.196 0.00322 0.1 0.189 4.52E-4 0.03 0.0884 0.8639 1985504 ChemDiv2_003699 CC(=C)c1nc2ccccc2c(=O)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I04 compound treatment 0.183 -0.00978 -0.3 0.183 -0.00555 -0.32 -0.4393 -0.9995 1246016 ChemDiv2_003700 CCN(CC)C(=O)c1sc2nc(C)cc(C)c2c1N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I05 compound treatment 0.185 -0.00778 -0.24 0.184 -0.00455 -0.26 -0.355 -0.9989 1985505 ChemDiv2_003701 COc1nnc(Cl)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I06 compound treatment 0.219 0.0262 0.81 0.187 -0.00155 -0.09 0.5069 0.6248 1985506 ChemDiv2_003702 CCOc1ccc(Nc2nc(Cl)nc(NCC=C)n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I07 compound treatment 0.193 2.19E-4 0.01 0.182 -0.00655 -0.38 -0.2627 -0.6944 1594743 ChemDiv2_003703 Cn1c(NCC=C)nc2n(C)c(=O)[nH]c(=O)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I08 compound treatment 0.191 -0.00178 -0.05 0.197 0.00845 0.49 0.3064 0.6238 1985507 ChemDiv2_003704 Cn1c(=O)n(C)c2nc(NCC3CCCO3)n(Cc4ccc(Cl)cc4)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I09 compound treatment 0.195 0.00222 0.07 0.19 0.00145 0.08 0.1075 0.9948 1945711 ChemDiv2_003705 CCN(CC)CCSc1nc(O)c(CC)c(=O)n1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I10 compound treatment 0.198 0.00522 0.16 0.192 0.00345 0.2 0.2545 0.9942 1217164 ChemDiv2_003706 Nc1nc2ccccc2n1CCN3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I11 compound treatment 0.177 -0.0158 -0.49 0.18 -0.00855 -0.49 -0.6923 -1.0 1306044 ChemDiv2_003707 OCCN1C(=O)c2ccccc2C1(O)c3ncc[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I12 compound treatment 0.202 0.00922 0.28 0.203 0.0145 0.83 0.7907 0.897 1517877 ChemDiv2_003708 Cc1ccc(Cn2c(NC(=O)c3cccs3)nc4ccccc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I13 compound treatment 0.164 -0.0288 -0.89 0.161 -0.0275 -1.59 -1.751 -0.9617 1405523 ChemDiv2_003709 CC(C)N(Cc1c(O)ccc2c(=O)c(coc12)c3ccccc3)C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I14 compound treatment 0.187 -0.00578 -0.18 0.183 -0.00555 -0.32 -0.3523 -0.9614 1674829 ChemDiv2_003710 CN(C)C(=O)Cn1nc(C)c2ccccc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I15 compound treatment 0.187 -0.00578 -0.18 0.192 0.00345 0.2 0.0152 0.0571 1592972 ChemDiv2_003711 CSc1nc2ccccc2n1CCOc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I16 compound treatment 0.179 -0.0138 -0.42 0.184 -0.00455 -0.26 -0.4855 -0.9735 1985508 ChemDiv2_003712 C=CCn1c2ncnn2c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I17 compound treatment 0.198 0.00522 0.16 0.191 0.00245 0.14 0.2136 0.998 1341879 ChemDiv2_003713 O=C(Cc1ccccc1)Nc2c[nH]c(=O)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I18 compound treatment 0.184 -0.00878 -0.27 0.181 -0.00755 -0.44 -0.4993 -0.9735 1260052 ChemDiv2_003714 CC1CCN(CC1)S(=O)(=O)c2ccc3NC(=O)c4cccc2c34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I19 compound treatment 0.183 -0.00978 -0.3 0.186 -0.00255 -0.15 -0.3168 -0.9459 1610987 ChemDiv2_003715 COC(=O)c1ccc(cc1)n2c(C)nc3ccccc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I20 compound treatment 0.192 -7.81E-4 -0.02 0.188 -5.48E-4 -0.03 -0.0394 -0.9907 1662741 ChemDiv2_003716 CCOC(=O)c1sc2ccccc2c1NC(=O)c3coc4ccccc4c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I21 compound treatment 0.191 -0.00178 -0.05 0.187 -0.00155 -0.09 -0.102 -0.9723 1030466 ChemDiv2_003717 CCN(CC)CCSc1nc2ccccc2[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I22 compound treatment 0.189 -0.00378 -0.12 0.188 -5.48E-4 -0.03 -0.1046 -0.8681 1598232 ChemDiv2_003718 OCCNc1nc2-c3ccccc3CC4(CCCC4)c2c(=O)n1c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I23 mock treatment 0.187 -0.00578 -0.18 0.186 -0.00255 -0.15 -0.2298 -0.9956 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 I24 mock treatment 0.196 0.00322 0.1 0.192 0.00345 0.2 0.211 0.9478 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J01 compound treatment 0.187 -0.00578 -0.18 0.187 -0.00155 -0.09 -0.189 -0.9494 1586604 ChemDiv2_003719 CC(C)NCCc1c[nH]c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J02 compound treatment 0.181 -0.0118 -0.36 0.183 -0.00555 -0.32 -0.4828 -0.9981 1646746 ChemDiv2_003720 Oc1ccc(cc1)n2c(nc3ccccc3c2=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J03 compound treatment 0.18 -0.0128 -0.39 0.178 -0.0105 -0.61 -0.7088 -0.9775 1985509 ChemDiv2_003721 CCC1C(=O)NC(=NC1=O)SCC(=O)Nc2ncccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J04 compound treatment 0.198 0.00522 0.16 0.23 0.0415 2.39 1.8065 0.7528 1509059 ChemDiv2_003722 Cc1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J05 compound treatment 0.186 -0.00678 -0.21 0.211 0.0225 1.3 0.7695 0.5859 1500678 ChemDiv2_003723 O=C(CSc1nc2ccccc2o1)NC(=O)CSc3nc4ccccc4o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J06 compound treatment 0.176 -0.0168 -0.52 0.173 -0.0155 -0.9 -1.0 -0.9654 1579030 ChemDiv2_003724 C(CN1CCOCC1)Sc2nnc3c4ccccc4n(CCc5ccccc5)c3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J07 compound treatment 0.14 -0.0528 -1.62 0.144 -0.0445 -2.57 -2.9673 -0.9753 1285901 ChemDiv2_003725 CCN(CC)Cc1c(O)ccc2c(cc(=O)oc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J08 compound treatment 0.194 0.00122 0.04 0.189 4.52E-4 0.03 0.0449 0.9843 1722301 ChemDiv2_003726 OC(=O)CCSc1nc2ccccc2n1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J09 compound treatment 0.188 -0.00478 -0.15 0.184 -0.00455 -0.26 -0.2897 -0.9624 1985510 ChemDiv2_003727 COc1nc(nc2ccccc12)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J10 compound treatment 0.188 -0.00478 -0.15 0.183 -0.00555 -0.32 -0.3306 -0.9376 1256759 ChemDiv2_003728 CCC(=O)N1C(C2=C(CCCC2=O)Nc3ccccc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J11 compound treatment 0.171 -0.0218 -0.67 0.154 -0.0345 -2.0 -1.8847 -0.8954 1544625 ChemDiv2_003729 COc1ccc(cc1OC)C(NC(=O)C(C)C)c2ccc3cccnc3c2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J12 compound treatment 0.189 -0.00378 -0.12 0.183 -0.00555 -0.32 -0.3088 -0.9059 1471874 ChemDiv2_003730 CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J13 compound treatment 0.165 -0.0278 -0.85 0.171 -0.0175 -1.01 -1.3209 -0.9964 1274056 ChemDiv2_003731 CC(C)Cc1cc(c2ccco2)c(C#N)c(NC(=O)C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J14 compound treatment 0.224 0.0312 0.96 0.229 0.0405 2.34 2.331 0.9228 1642129 ChemDiv2_003732 CC1(C)CC(=O)C2=C(C1)c3c(NC2c4ccncc4)ccc5ccccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J15 compound treatment 0.189 -0.00378 -0.12 0.188 -5.48E-4 -0.03 -0.1046 -0.8681 1261161 ChemDiv2_003733 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4ccco4)C(=O)C5CC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J16 compound treatment 0.186 -0.00678 -0.21 0.177 -0.0115 -0.67 -0.6191 -0.8859 1402608 ChemDiv2_003734 CC(=O)NCC1OCCc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J17 compound treatment 0.189 -0.00378 -0.12 0.184 -0.00455 -0.26 -0.268 -0.9328 1287279 ChemDiv2_003735 COc1cc2CC3(CCCC3)n4c(C)nnc4-c2cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J18 compound treatment 0.181 -0.0118 -0.36 0.185 -0.00355 -0.2 -0.4011 -0.9636 1284539 ChemDiv2_003736 Cc1sc2ncn(CC(=O)NCC(=O)O)c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J19 compound treatment 0.214 0.0212 0.65 0.219 0.0305 1.76 1.7051 0.9089 1386115 ChemDiv2_003737 CCOC(=O)COc1ccc2cc(c3nc4ccccc4[nH]3)c(=O)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J20 compound treatment 0.21 0.0172 0.53 0.23 0.0415 2.39 2.0674 0.8431 1606578 ChemDiv2_003738 COc1ccc(NC(=O)CCSc2nc3ccccc3s2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J21 compound treatment 0.185 -0.00778 -0.24 0.185 -0.00355 -0.2 -0.3141 -0.997 1449803 ChemDiv2_003739 Cc1ccc2n3CCN(CCC#N)C4CCCc(c43)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J22 compound treatment 0.178 -0.0148 -0.45 0.181 -0.00755 -0.44 -0.6297 -0.9998 1781477 ChemDiv2_003740 OC(=O)c1ccccc1c2ccccc2C(=O)Nc3c[nH]c(=O)[nH]c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J23 mock treatment 0.181 -0.0118 -0.36 0.184 -0.00455 -0.26 -0.442 -0.9875 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 J24 mock treatment 0.185 -0.00778 -0.24 0.185 -0.00355 -0.2 -0.3141 -0.997 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K01 compound treatment 0.195 0.00222 0.07 0.193 0.00445 0.26 0.2301 0.8648 1985511 ChemDiv2_003741 CN(C(=O)c1nc[nH]n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K02 compound treatment 0.191 -0.00178 -0.05 0.187 -0.00155 -0.09 -0.102 -0.9723 1391868 ChemDiv2_003742 COc1cc(CNc2nc3ccccc3[nH]2)cc(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K03 compound treatment 0.189 -0.00378 -0.12 0.192 0.00345 0.2 0.0587 0.2545 1280356 ChemDiv2_003743 CCCOc1ccc(cc1)c2nc(N)n[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K04 compound treatment 0.199 0.00622 0.19 0.197 0.00845 0.49 0.4804 0.9163 1985512 ChemDiv2_003744 COC(=O)C1=C(N)OC2=C(C1c3cccnc3)C(=O)CCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K05 compound treatment 0.193 2.19E-4 0.01 0.191 0.00245 0.14 0.1049 0.7399 1166877 ChemDiv2_003745 CSc1nsc(SC)c1NC(=O)OC2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K06 compound treatment 0.18 -0.0128 -0.39 0.183 -0.00555 -0.32 -0.5046 -0.9949 1505337 ChemDiv2_003746 CS(=O)(=O)N1CCN(CC(O)Cn2c3ccccc3c4ccccc24)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K07 compound treatment 0.188 -0.00478 -0.15 0.185 -0.00355 -0.2 -0.2489 -0.9867 1402712 ChemDiv2_003747 CCn1c(nc2n(C)c(=O)[nH]c(=O)c12)N3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K08 compound treatment 0.191 -0.00178 -0.05 0.195 0.00645 0.37 0.2248 0.5967 1569509 ChemDiv2_003748 Cn1c(=O)n(C)c2nc(NC3CCCCC3)n(Cc4ccccc4F)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K09 compound treatment 0.179 -0.0138 -0.42 0.176 -0.0125 -0.72 -0.8122 -0.9673 1783822 ChemDiv2_003749 CCN(CC)CCSc1nc(O)c(C2CCCCC2)c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K10 compound treatment 0.188 -0.00478 -0.15 0.19 0.00145 0.08 -0.0447 -0.264 1601163 ChemDiv2_003750 Cn1c(=N)n(CC(O)c2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K11 compound treatment 0.206 0.0132 0.41 0.184 -0.00455 -0.26 0.1017 0.2101 1428781 ChemDiv2_003751 C(Sc1nnc2c3ccccc3[nH]c2n1)C4COc5ccccc5O4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K12 compound treatment 0.18 -0.0128 -0.39 0.179 -0.00955 -0.55 -0.6679 -0.9862 1587696 ChemDiv2_003752 CCc1ccc(cc1)c2cn3c(nc4ccccc43)n2CCO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K13 compound treatment 0.168 -0.0248 -0.76 0.158 -0.0305 -1.76 -1.7866 -0.9295 1525172 ChemDiv2_003753 CCN(CC)Cc1c(O)ccc2c(=O)c(coc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K14 compound treatment 0.192 -7.81E-4 -0.02 0.194 0.00545 0.31 0.2057 0.6513 1590784 ChemDiv2_003754 Oc1ccc(NC(=O)Cn2nc(c3ccccc3)c4ccccc4c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K15 compound treatment 0.187 -0.00578 -0.18 0.18 -0.00855 -0.49 -0.4749 -0.9049 1316920 ChemDiv2_003755 CCOC(=O)c1c(CN(CC)CC)n(C)c2cc(Br)c(OC)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K16 compound treatment 0.194 0.00122 0.04 0.193 0.00445 0.26 0.2083 0.8017 1985513 ChemDiv2_003756 Cn1c(NC(=N)c2ccccc2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K17 compound treatment 0.172 -0.0208 -0.64 0.184 -0.00455 -0.26 -0.6377 -0.9228 1660106 ChemDiv2_003757 O=C(Nc1nccs1)c2ccc3C(=O)N(CC4CCCO4)C(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K18 compound treatment 0.207 0.0142 0.44 0.205 0.0165 0.95 0.9811 0.938 1448867 ChemDiv2_003758 Cc1nc2c(ccc3nc(NC(=O)c4ccc(cc4)N5C(=O)CCC5=O)sc32)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K19 compound treatment 0.18 -0.0128 -0.39 0.182 -0.00655 -0.38 -0.5454 -0.9998 1985514 ChemDiv2_003759 COc1nc(NC(=O)C)nc(C)c1Br 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K20 compound treatment 0.18 -0.0128 -0.39 0.18 -0.00855 -0.49 -0.6271 -0.9936 1661172 ChemDiv2_003760 Cn1c(=O)n(C)c2nc(NCCO)n(Cc3ccc(F)cc3)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K21 compound treatment 0.187 -0.00578 -0.18 0.18 -0.00855 -0.49 -0.4749 -0.9049 1249651 ChemDiv2_003761 Cc1ccc(cc1NC(=O)c2ccc3OCCOc3c2)c4nc5ccccc5s4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K22 compound treatment 0.187 -0.00578 -0.18 0.183 -0.00555 -0.32 -0.3523 -0.9614 1985515 ChemDiv2_003762 COC(=O)C(C)N(C#N)c1nc(C)cc(C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K23 mock treatment 0.182 -0.0108 -0.33 0.181 -0.00755 -0.44 -0.5427 -0.9909 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 K24 mock treatment 0.203 0.0102 0.31 0.193 0.00445 0.26 0.404 0.995 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L01 compound treatment 0.203 0.0102 0.31 0.194 0.00545 0.31 0.4449 1.0 1525834 ChemDiv2_003763 CC(N1C(=O)c2ccccc2C1=O)C(=O)N3c4ccccc4Sc5ccccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L02 compound treatment 0.185 -0.00778 -0.24 0.185 -0.00355 -0.2 -0.3141 -0.997 1372259 ChemDiv2_003764 Oc1cccc(c1)n2c(nc3ccccc3c2=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L03 compound treatment 0.19 -0.00278 -0.09 0.192 0.00345 0.2 0.0805 0.371 1119977 ChemDiv2_003765 Cc1nn(c2cccc(c2)C(=O)O)c(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L04 compound treatment 0.197 0.00422 0.13 0.191 0.00245 0.14 0.1919 0.999 1682266 ChemDiv2_003766 O=C(CN1C(=O)c2ccccc2C1=O)N3CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L05 compound treatment 0.192 -7.81E-4 -0.02 0.195 0.00645 0.37 0.2465 0.6601 1695161 ChemDiv2_003767 Cn1c(SCC(=O)Nc2ccccc2Oc3ccccc3)nc4ccccc4c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L06 compound treatment 0.17 -0.0228 -0.7 0.166 -0.0225 -1.3 -1.4163 -0.9577 1668224 ChemDiv2_003768 C(NC(Cc1ccccc1)c2ccccc2)c3c[nH]c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L07 compound treatment 0.164 -0.0288 -0.89 0.161 -0.0275 -1.59 -1.751 -0.9617 1332500 ChemDiv2_003769 CCCCN(C)Cc1c(O)ccc2c(=O)c(coc12)c3ccccc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L08 compound treatment 0.155 -0.0378 -1.16 0.163 -0.0255 -1.48 -1.8651 -0.993 1577473 ChemDiv2_003770 COc1ccc(NC(=O)Cn2c(nc3ccccc23)c4cscn4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L09 compound treatment 0.213 0.0202 0.62 0.208 0.0195 1.12 1.2341 0.9611 1932196 ChemDiv2_003771 CCn1c(SCC(=O)c2ccccc2)nc3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L10 compound treatment 0.19 -0.00278 -0.09 0.188 -5.48E-4 -0.03 -0.0829 -0.9087 1190368 ChemDiv2_003772 O=C(N1C(C2=C(CCCC2=O)Nc3ccccc13)c4ccco4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L11 compound treatment 0.254 0.0612 1.88 0.268 0.0795 4.59 4.5763 0.9226 1173633 ChemDiv2_003773 Oc1c(ccc2cccnc12)C(NC(=O)c3ccccc3)c4ccccc4Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L12 compound treatment 0.158 -0.0348 -1.07 0.163 -0.0255 -1.48 -1.7998 -0.9875 1619780 ChemDiv2_003774 CC1(C)CC(=O)C2=C(C1)N=C3C(C2c4ccc(O)c(O)c4)C(=O)c5ccccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L13 compound treatment 0.209 0.0162 0.5 0.213 0.0245 1.41 1.3514 0.9022 1668288 ChemDiv2_003775 CCOC(=O)C(C1CCCCC1)C(=O)Nc2nc3ccccc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L14 compound treatment 0.198 0.00522 0.16 0.187 -0.00155 -0.09 0.0503 0.2735 1207293 ChemDiv2_003776 CC(C)(C)C1CCC(CC1)OC(=O)CCC(=O)Nc2nccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L15 compound treatment 0.191 -0.00178 -0.05 0.192 0.00345 0.2 0.1022 0.4945 1985516 ChemDiv2_003777 COC(=O)C1=CNC=C(C1c2ccc(C)s2)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L16 compound treatment 0.187 -0.00578 -0.18 0.182 -0.00655 -0.38 -0.3932 -0.9407 1154571 ChemDiv2_003778 CNC(=O)CC1Sc2ccccc2NC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L17 compound treatment 0.189 -0.00378 -0.12 0.187 -0.00155 -0.09 -0.1455 -0.9916 1605114 ChemDiv2_003779 C1CCC2(CC1)Cc3ccccc3-c4nnc(c5cccnc5)n42 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L18 compound treatment 0.194 0.00122 0.04 0.186 -0.00255 -0.15 -0.0776 -0.5107 1728037 ChemDiv2_003780 CCOC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L19 compound treatment 0.192 -7.81E-4 -0.02 0.19 0.00145 0.08 0.0423 0.485 1134290 ChemDiv2_003781 CC1CCCN(Cc2c(O)ccc3c(=O)c(c4nc5ccccc5s4)c(C)oc23)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L20 compound treatment 0.169 -0.0238 -0.73 0.167 -0.0215 -1.24 -1.3972 -0.9679 1285086 ChemDiv2_003782 CN(C)Cc1c(O)ccc2c(=O)c(coc12)c3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L21 compound treatment 0.187 -0.00578 -0.18 0.181 -0.00755 -0.44 -0.434 -0.9218 1116168 ChemDiv2_003783 Cn1c(=O)n(C)c2ncn(CC=C)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L22 compound treatment 0.183 -0.00978 -0.3 0.185 -0.00355 -0.2 -0.3576 -0.9825 1522786 ChemDiv2_003784 O=C1CCC(=O)N1c2ccc(cc2)c3nc4ccccc4c(=O)o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L23 mock treatment 0.19 -0.00278 -0.09 0.184 -0.00455 -0.26 -0.2462 -0.8913 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 L24 mock treatment 0.195 0.00222 0.07 0.187 -0.00155 -0.09 -0.015 -0.1332 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M01 compound treatment 0.199 0.00622 0.19 0.192 0.00345 0.2 0.2762 0.9998 1247577 ChemDiv2_003785 O=C(COc1ccc2c(=O)c(coc2c1)c3ccccc3)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M02 compound treatment 0.189 -0.00378 -0.12 0.195 0.00645 0.37 0.1813 0.4644 1274952 ChemDiv2_003786 O=C1N(Cc2nc3ccccc3c(=O)n2c4ccncc4)C(=O)c5ccccc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M03 compound treatment 0.208 0.0152 0.47 0.213 0.0245 1.41 1.3296 0.8936 1652071 ChemDiv2_003787 Clc1ccc(OC(C(=O)c2ccc(Cl)cc2)n3cncn3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M04 compound treatment 0.191 -0.00178 -0.05 0.189 4.52E-4 0.03 -0.0203 -0.3344 1611104 ChemDiv2_003788 Cn1c(=O)n(C)c2ncn(CC(=O)Nc3ccc(C#N)c(Cl)c3)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M05 compound treatment 0.184 -0.00878 -0.27 0.186 -0.00255 -0.15 -0.295 -0.9593 1261321 ChemDiv2_003789 COc1ccc(Cl)cc1S(=O)(=O)n2ccnc2C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M06 compound treatment 0.188 -0.00478 -0.15 0.191 0.00245 0.14 -0.0038 -0.0188 1507411 ChemDiv2_003790 CS(=O)(=O)N(CC(O)Cn1c2ccccc2c3ccccc13)Cc4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M07 compound treatment 0.203 0.0102 0.31 0.19 0.00145 0.08 0.2815 0.8655 1708969 ChemDiv2_003791 Cn1c(SCC(=O)c2ccccc2)nc3n(C)c(=O)[nH]c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M08 compound treatment 0.195 0.00222 0.07 0.195 0.00645 0.37 0.3117 0.8229 1362523 ChemDiv2_003792 CC(CCO)Nc1nc2n(C)c(=O)n(C)c(=O)c2n1Cc3ccccc3Br 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M09 compound treatment 0.17 -0.0228 -0.7 0.174 -0.0145 -0.84 -1.0896 -0.9959 1560195 ChemDiv2_003793 CN(C)CCSc1nc(O)c(c2ccccc2)c(=O)n1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M10 compound treatment 0.186 -0.00678 -0.21 0.194 0.00545 0.31 0.0752 0.1991 1738517 ChemDiv2_003794 CC(O)Cn1c(=N)n(Cc2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M11 compound treatment 0.183 -0.00978 -0.3 0.188 -5.48E-4 -0.03 -0.2351 -0.7773 1485737 ChemDiv2_003795 C(CN1CCCCC1)Sc2nnc3c4ccccc4[nH]c3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M12 compound treatment 0.184 -0.00878 -0.27 0.185 -0.00355 -0.2 -0.3359 -0.9907 1174008 ChemDiv2_003796 O=S(=O)(Cc1ccccc1)c2nc3ccccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M13 compound treatment 0.162 -0.0308 -0.95 0.164 -0.0245 -1.42 -1.672 -0.9807 1673829 ChemDiv2_003797 CN(C)Cc1c(O)ccc2c(=O)c(coc12)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M14 compound treatment 0.221 0.0282 0.87 0.211 0.0225 1.3 1.5306 0.9809 1524792 ChemDiv2_003798 OC(=O)CCC(=O)Nc1ccc(cc1)c2nc3cc(NC(=O)CCC(=O)O)ccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M15 compound treatment 0.187 -0.00578 -0.18 0.182 -0.00655 -0.38 -0.3932 -0.9407 1985517 ChemDiv2_003799 Cc1cc(C)nc(SC/C(=N\O)/N)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M16 compound treatment 0.181 -0.0118 -0.36 0.188 -5.48E-4 -0.03 -0.2786 -0.766 1606282 ChemDiv2_003800 Cc1sc2nc(SCC(=O)N3CCCC3)[nH]c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M17 compound treatment 0.189 -0.00378 -0.12 0.183 -0.00555 -0.32 -0.3088 -0.9059 1426057 ChemDiv2_003801 O=c1[nH]cc(n2c(=O)c3ccccc3c4ccccc4c2=O)c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M18 compound treatment 0.192 -7.81E-4 -0.02 0.186 -0.00255 -0.15 -0.1211 -0.8118 1428395 ChemDiv2_003802 COC(=O)c1sc2ccccc2c1NC(=O)c3ccc(cc3)N4C(=O)CCC4=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M19 compound treatment 0.186 -0.00678 -0.21 0.188 -5.48E-4 -0.03 -0.1699 -0.8053 1256333 ChemDiv2_003803 COc1cc(C)nc(n1)N(C)S(=O)(=O)c2ccccc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M20 compound treatment 0.194 0.00122 0.04 0.187 -0.00155 -0.09 -0.0367 -0.3788 1461325 ChemDiv2_003804 CCN(CC)CCNc1nc2n(C)c(=O)n(C)c(=O)c2n1Cc3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M21 compound treatment 0.184 -0.00878 -0.27 0.184 -0.00455 -0.26 -0.3767 -0.9999 1985518 ChemDiv2_003805 ClC1=CCC2C(C1)C(=O)N(CC(=O)Nc3sc4CCCc4c3C#N)C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M22 compound treatment 0.188 -0.00478 -0.15 0.186 -0.00255 -0.15 -0.2081 -1.0 1985519 ChemDiv2_003806 CC(C)Nc1nc(NC(C)C)nc(n1)N(C)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M23 mock treatment 0.187 -0.00578 -0.18 0.182 -0.00655 -0.38 -0.3932 -0.9407 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 M24 mock treatment 0.195 0.00222 0.07 0.201 0.0125 0.72 0.5568 0.7707 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N01 compound treatment 0.195 0.00222 0.07 0.205 0.0165 0.95 0.7202 0.7559 1985520 ChemDiv2_003807 Oc1nc2cc(Cl)ccc2c(c1Sc3nnc[nH]3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N02 compound treatment 0.192 -7.81E-4 -0.02 0.17 -0.0185 -1.07 -0.7745 -0.7228 1137093 ChemDiv2_003808 Oc1ccccc1n2c(nc3ccccc3c2=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N03 compound treatment 0.195 0.00222 0.07 0.187 -0.00155 -0.09 -0.015 -0.1332 1590333 ChemDiv2_003809 Cc1nn(c2ccccc2C(=O)O)c(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N04 compound treatment 0.188 -0.00478 -0.15 0.191 0.00245 0.14 -0.0038 -0.0188 1528365 ChemDiv2_003810 CCC(CC)c1nc2cc(OC)c(OC)cc2c(=O)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N05 compound treatment 0.192 -7.81E-4 -0.02 0.188 -5.48E-4 -0.03 -0.0394 -0.9907 1389197 ChemDiv2_003811 NC(=O)CSC1=C(C#N)C(C2=C(CCCC2=O)N1)c3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N06 compound treatment 0.19 -0.00278 -0.09 0.19 0.00145 0.08 -0.0012 -0.01 1985521 ChemDiv2_003812 Cc1ccc(NC(=O)CSc2nccn2C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N07 compound treatment 0.186 -0.00678 -0.21 0.19 0.00145 0.08 -0.0882 -0.3923 1242910 ChemDiv2_003813 Cc1nc2ccccc2c(O)c1CN3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N08 compound treatment 0.293 0.1 3.08 0.275 0.0865 4.99 5.7103 0.9731 1205134 ChemDiv2_003814 COc1ccc(cc1)c2nc(SCC=C)n(CC=C)c(=O)c2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N09 compound treatment 0.201 0.00822 0.25 0.21 0.0215 1.24 1.0549 0.8342 1448790 ChemDiv2_003815 CSc1nc2sc-3c(CCc4ccccc34)c2c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N10 compound treatment 0.193 2.19E-4 0.01 0.195 0.00645 0.37 0.2683 0.7198 1246434 ChemDiv2_003816 CCOC(=O)C(CC)Oc1ccc2c(=O)c(coc2c1)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N11 compound treatment 0.19 -0.00278 -0.09 0.193 0.00445 0.26 0.1213 0.4478 1935835 ChemDiv2_003817 CCn1c2C(=O)CCCc2c3cc(C)ccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N12 compound treatment 0.189 -0.00378 -0.12 0.19 0.00145 0.08 -0.0229 -0.16 1166230 ChemDiv2_003818 O=C(CSc1nnc[nH]1)N2c3ccccc3CCc4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N13 compound treatment 0.205 0.0122 0.38 0.195 0.00645 0.37 0.5292 1.0 1002464 ChemDiv2_003819 CC(C)Nc1ncnc2n(ncc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N14 compound treatment 0.188 -0.00478 -0.15 0.193 0.00445 0.26 0.0778 0.2628 1309191 ChemDiv2_003820 Nc1nc2CCCCCc2c(c1C#N)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N15 compound treatment 0.195 0.00222 0.07 0.199 0.0105 0.6 0.4751 0.7821 1985522 ChemDiv2_003821 Cn1c(Cn2ccnc2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N16 compound treatment 0.188 -0.00478 -0.15 0.191 0.00245 0.14 -0.0038 -0.0188 1713545 ChemDiv2_003822 CC(=O)Oc1ccc(cc1)N2C(=O)C3ON(C(C3C2=O)c4ccc(F)cc4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N17 compound treatment 0.188 -0.00478 -0.15 0.191 0.00245 0.14 -0.0038 -0.0188 1447756 ChemDiv2_003823 CCN(CC)C(=O)c1ccc2nc(NC(=O)c3ccc(OC(=O)C)cc3)sc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N18 compound treatment 0.197 0.00422 0.13 0.19 0.00145 0.08 0.151 0.9777 1985523 ChemDiv2_003824 Clc1ccc(cc1)n2nc(C(=O)Nc3cccc(Cl)c3)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N19 compound treatment 0.187 -0.00578 -0.18 0.188 -5.48E-4 -0.03 -0.1481 -0.8202 1699139 ChemDiv2_003825 COC(=O)c1c(C)oc2cc(Br)c(OC)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N20 compound treatment 0.189 -0.00378 -0.12 0.185 -0.00355 -0.2 -0.2272 -0.964 1602961 ChemDiv2_003826 C=CCN(CC=C)Cc1c[nH]c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N21 compound treatment 0.193 2.19E-4 0.01 0.187 -0.00155 -0.09 -0.0585 -0.6521 1430085 ChemDiv2_003827 Cc1cc2nn(nc2cc1NC(=O)c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N22 compound treatment 0.183 -0.00978 -0.3 0.185 -0.00355 -0.2 -0.3576 -0.9825 1124306 ChemDiv2_003828 O=c1n(CC2CCCO2)c(=O)c3ccccc3c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N23 mock treatment 0.188 -0.00478 -0.15 0.187 -0.00155 -0.09 -0.1672 -0.9716 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 N24 mock treatment 0.198 0.00522 0.16 0.191 0.00245 0.14 0.2136 0.998 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O01 compound treatment 0.216 0.0232 0.71 0.206 0.0175 1.01 1.2177 0.9857 1249595 ChemDiv2_003829 COC(=O)c1ccc(cc1)N2C(=O)C3ON(C(C3C2=O)c4ccc(OC)cc4OC)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O02 compound treatment 0.198 0.00522 0.16 0.197 0.00845 0.49 0.4587 0.8926 1579499 ChemDiv2_003830 Cc1cccnc1n2c(CCN3C(=O)c4ccccc4C3=O)nc5ccccc5c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O03 compound treatment 0.196 0.00322 0.1 0.197 0.00845 0.49 0.4152 0.8335 1985524 ChemDiv2_003831 Brc1ccc(cc1)N2C(SCC2=O)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O04 compound treatment 0.183 -0.00978 -0.3 0.188 -5.48E-4 -0.03 -0.2351 -0.7773 1214662 ChemDiv2_003832 CC(=O)NS(=O)(=O)c1ccc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O05 compound treatment 0.201 0.00822 0.25 0.197 0.00845 0.49 0.5239 0.9531 1411065 ChemDiv2_003833 CC(=O)Nc1nc(CC(=O)O)cs1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O06 compound treatment 0.188 -0.00478 -0.15 0.193 0.00445 0.26 0.0778 0.2628 1686502 ChemDiv2_003834 CC(c1nnc(NC(=O)c2ccc3OCOc3c2)s1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O07 compound treatment 0.189 -0.00378 -0.12 0.187 -0.00155 -0.09 -0.1455 -0.9916 1295273 ChemDiv2_003835 CC(C)Cn1c(nc2n(C)c(=O)[nH]c(=O)c12)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O08 compound treatment 0.189 -0.00378 -0.12 0.19 0.00145 0.08 -0.0229 -0.16 1109371 ChemDiv2_003836 Cn1c(NCCc2ccccc2)nc3n(C)c(=O)n(C)c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O09 compound treatment 0.188 -0.00478 -0.15 0.182 -0.00655 -0.38 -0.3714 -0.9153 1985525 ChemDiv2_003837 Clc1ccccc1c2nc(no2)C3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O10 compound treatment 0.18 -0.0128 -0.39 0.182 -0.00655 -0.38 -0.5454 -0.9998 1576029 ChemDiv2_003838 CCn1c(=N)n(CC(O)c2cccs2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O11 compound treatment 0.198 0.00522 0.16 0.19 0.00145 0.08 0.1728 0.9541 1211212 ChemDiv2_003839 CCn1c2ccccc2c3nnc(SCN4C(=O)c5ccccc5C4=O)nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O12 compound treatment 0.192 -7.81E-4 -0.02 0.189 4.52E-4 0.03 0.0015 0.041 1210332 ChemDiv2_003840 CC(C)(C)C(=O)Cn1c(=N)n(CC=C)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O13 compound treatment 0.195 0.00222 0.07 0.187 -0.00155 -0.09 -0.015 -0.1332 1721613 ChemDiv2_003841 CC1(C)Cc2c(sc3ncn4nc(nc4c23)c5ccncc5)C(C)(C)N1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O14 compound treatment 0.186 -0.00678 -0.21 0.178 -0.0105 -0.61 -0.5783 -0.898 1248335 ChemDiv2_003842 CC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)C)c(=O)c3cc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O15 compound treatment 0.202 0.00922 0.28 0.189 4.52E-4 0.03 0.2189 0.7689 1398101 ChemDiv2_003843 COc1ccc(CN2CCN(CC2)C(=O)CC(C)C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O16 compound treatment 0.187 -0.00578 -0.18 0.181 -0.00755 -0.44 -0.434 -0.9218 1669303 ChemDiv2_003844 CC(C)CSc1nc2n(C)c(=O)n(C)c(=O)c2n1Cc3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O17 compound treatment 0.187 -0.00578 -0.18 0.188 -5.48E-4 -0.03 -0.1481 -0.8202 1528874 ChemDiv2_003845 Cc1cc(C)nc(Nc2ncc(O)n2c3ccc(C)c(C)c3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O18 compound treatment 0.177 -0.0158 -0.49 0.176 -0.0125 -0.72 -0.8557 -0.981 1401181 ChemDiv2_003846 O=C(Nc1cccc(c1)c2nc3ccccc3[nH]2)c4cccc(c4)N5C(=O)CCC5=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O19 compound treatment 0.19 -0.00278 -0.09 0.19 0.00145 0.08 -0.0012 -0.01 1985526 ChemDiv2_003847 CN(C)c1nc(OCCOC(=O)C)nc(n1)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O20 compound treatment 0.187 -0.00578 -0.18 0.19 0.00145 0.08 -0.0664 -0.338 1169554 ChemDiv2_003848 CC1(C)CC(=O)C2=C(C1)Nc3[nH]c(=O)[nH]c(=O)c3C2c4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O21 compound treatment 0.186 -0.00678 -0.21 0.19 0.00145 0.08 -0.0882 -0.3923 1654469 ChemDiv2_003849 CCCC(=O)Nc1nnc(s1)c2cccc(OCC)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O22 compound treatment 0.192 -7.81E-4 -0.02 0.197 0.00845 0.49 0.3282 0.6715 1464046 ChemDiv2_003850 CC(C)(C)C(=O)Nc1ncnc2sc3CCCCc3c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O23 mock treatment 0.19 -0.00278 -0.09 0.195 0.00645 0.37 0.203 0.531 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 O24 mock treatment 0.194 0.00122 0.04 0.192 0.00345 0.2 0.1675 0.8256 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P01 compound treatment 0.215 0.0222 0.68 0.227 0.0385 2.22 2.0536 0.8838 1601526 ChemDiv2_003851 Cc1cc(NC(=O)CSc2ccccn2)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P02 compound treatment 0.186 -0.00678 -0.21 0.183 -0.00555 -0.32 -0.3741 -0.9783 1985527 ChemDiv2_003852 CCOC(=O)c1cnc2ccccc2c1NCCCN3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P03 compound treatment 0.201 0.00822 0.25 0.199 0.0105 0.6 0.6056 0.9253 1170375 ChemDiv2_003853 Brc1ccc2[nH]c(=O)c(NC(=O)CNS(=O)(=O)c3ccccc3)c(c4ccccc4)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P04 compound treatment 0.194 0.00122 0.04 0.193 0.00445 0.26 0.2083 0.8017 1429901 ChemDiv2_003854 Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3)n2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P05 compound treatment 0.194 0.00122 0.04 0.195 0.00645 0.37 0.29 0.7743 1109378 ChemDiv2_003855 c1ccc(cc1)c2noc(n2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P06 compound treatment 0.198 0.00522 0.16 0.192 0.00345 0.2 0.2545 0.9942 1852059 ChemDiv2_003856 CC1=C(C(C2=C(CCCC2=O)N1)c3cccc(Cl)c3Cl)C(=O)Nc4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P07 compound treatment 0.198 0.00522 0.16 0.193 0.00445 0.26 0.2953 0.9743 1404602 ChemDiv2_003857 CCN1CCN(Cc2c(C)nc3ccc(C)cc3c2O)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P08 compound treatment 0.19 -0.00278 -0.09 0.202 0.0135 0.78 0.4889 0.6255 1550131 ChemDiv2_003858 OC(CN1C(=O)c2ccccc2S1(=O)=O)CN3c4ccccc4Sc5ccccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P09 compound treatment 0.198 0.00522 0.16 0.189 4.52E-4 0.03 0.1319 0.8114 1433402 ChemDiv2_003859 COC(=O)c1[nH]c2CCCC(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P10 compound treatment 0.193 2.19E-4 0.01 0.191 0.00245 0.14 0.1049 0.7399 1350186 ChemDiv2_003860 CC(C)OC(=O)COc1ccc2c(=O)c(coc2c1)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P11 compound treatment 0.192 -7.81E-4 -0.02 0.192 0.00345 0.2 0.124 0.6174 1223281 ChemDiv2_003861 CCn1c2C(=O)CCCc2c3cc(ccc13)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P12 compound treatment 0.157 -0.0358 -1.1 0.159 -0.0295 -1.71 -1.9849 -0.9775 1590353 ChemDiv2_003862 Cc1nccn1CC(=O)N2c3ccccc3Sc4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P13 compound treatment 0.205 0.0122 0.38 0.198 0.00945 0.55 0.6517 0.9834 1528981 ChemDiv2_003863 COc1ccc(Nc2ncnc3n(ncc23)c4ccccc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P14 compound treatment 0.202 0.00922 0.28 0.201 0.0125 0.72 0.709 0.9172 1494576 ChemDiv2_003864 CC(C)c1ccc(cc1)c2c3CCCc3nc(N)c2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P15 compound treatment 0.198 0.00522 0.16 0.197 0.00845 0.49 0.4587 0.8926 1619071 ChemDiv2_003865 COc1ccc(Nc2nnc(c3ccc(cc3)C(=O)NCCO)c4ccccc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P16 compound treatment 0.193 2.19E-4 0.01 0.198 0.00945 0.55 0.3908 0.7158 1599355 ChemDiv2_003866 O=C(Cn1cnc2ccccc2c1=O)Nc3ccc(Oc4ccccc4)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P17 compound treatment 0.193 2.19E-4 0.01 0.19 0.00145 0.08 0.064 0.7614 1678180 ChemDiv2_003867 CC1CCCN(Cc2c(O)ccc3cc(c4nc5ccccc5[nH]4)c(=O)oc23)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P18 compound treatment 0.186 -0.00678 -0.21 0.182 -0.00655 -0.38 -0.4149 -0.9606 1985528 ChemDiv2_003868 CCn1c(C(=O)O)c(CC(=O)Nc2ccccc2OC)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P19 compound treatment 0.198 0.00522 0.16 0.197 0.00845 0.49 0.4587 0.8926 1693929 ChemDiv2_003869 CCN(CC)CC(O)Cn1c(C)c(C)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P20 compound treatment 0.19 -0.00278 -0.09 0.202 0.0135 0.78 0.4889 0.6255 1485807 ChemDiv2_003870 CN(C)C(=O)c1cc(nc2ccccc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P21 compound treatment 0.192 -7.81E-4 -0.02 0.194 0.00545 0.31 0.2057 0.6513 1734260 ChemDiv2_003871 Fc1ccc(cc1)c2ccc(o2)C(=O)Nc3ccc4oc(nc4c3)c5cccnc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P22 compound treatment 0.179 -0.0138 -0.42 0.185 -0.00355 -0.2 -0.4446 -0.9444 1398066 ChemDiv2_003872 CSc1nnc(SCc2nc3ccccc3[nH]2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P23 mock treatment 0.183 -0.00978 -0.3 0.197 0.00845 0.49 0.1325 0.231 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1379 P24 mock treatment 0.221 0.0282 0.87 0.224 0.0355 2.05 2.0616 0.927 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A01 compound treatment 0.215 0.0302 0.93 0.216 0.0472 2.72 2.5833 0.8976 1985529 ChemDiv2_003873 OCCN1C(=O)C2CC=C(Cl)CC2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A02 compound treatment 0.198 0.0132 0.41 0.202 0.0332 1.92 1.6418 0.8385 1985530 ChemDiv2_003874 COC(=O)CNc1nc(Cl)nc(Nc2ccc(I)cc2C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A03 compound treatment 0.189 0.00422 0.13 0.162 -0.00684 -0.4 -0.1876 -0.4511 1787243 ChemDiv2_003875 CCn1c(NCc2nc3ccccc3n2C)nc4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A04 compound treatment 0.21 0.0252 0.78 0.176 0.00716 0.41 0.8409 0.9567 1278506 ChemDiv2_003876 CSc1nc2ccccc2c(=O)n1C3CCOC(C)(C)C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A05 compound treatment 0.197 0.0122 0.38 0.19 0.0212 1.22 1.13 0.8837 1585132 ChemDiv2_003877 COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2CC=C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A06 compound treatment 0.198 0.0132 0.41 0.181 0.0122 0.7 0.7842 0.9662 1348462 ChemDiv2_003878 CNc1nc2n(C)c(=O)n(C)c(=O)c2n1Cc3cccc(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A07 compound treatment 0.236 0.0512 1.58 0.171 0.00216 0.12 1.2021 0.7608 1676456 ChemDiv2_003879 CCOc1ccc(cc1)c2cc(=O)c3ccccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A08 compound treatment 0.173 -0.0118 -0.36 0.147 -0.0218 -1.26 -1.1481 -0.8748 1147108 ChemDiv2_003880 CN(C)CCOc1nc(nc2c3ccccc3oc12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A09 compound treatment 0.2 0.0152 0.47 0.183 0.0142 0.82 0.9093 0.9649 1852741 ChemDiv2_003881 CC1=C(C(C2=C(CC(CC2=O)c3ccccc3)N1)c4ccccc4)C(=O)Nc5ccccc5F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A10 compound treatment 0.189 0.00422 0.13 0.183 0.0142 0.82 0.6701 0.8092 1788959 ChemDiv2_003882 CCCCn1c(SCC(=O)N)nc2n(C)c(=O)n(C)c(=O)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A11 compound treatment 0.195 0.0102 0.31 0.178 0.00916 0.53 0.5964 0.969 1940697 ChemDiv2_003883 CSc1nnc2sc3ccccc3n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A12 compound treatment 0.194 0.00922 0.28 0.178 0.00916 0.53 0.5746 0.9572 1189819 ChemDiv2_003884 CN1C(=O)C(Cc2nc3ccccc3c(=O)n2c4ccccc4)c5cc(Br)ccc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A13 compound treatment 0.205 0.0202 0.62 0.173 0.00416 0.24 0.6096 0.9145 1985531 ChemDiv2_003885 CCC(C)C1C(=C(N)OC2=C1C(=O)CC(C)(C)C2)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A14 compound treatment 0.132 -0.0528 -1.62 0.11 -0.0588 -3.4 -3.5509 -0.9428 1677801 ChemDiv2_003886 CN(Cc1ccccc1)c2ncnc3ccc(Br)cc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A15 compound treatment 0.214 0.0292 0.9 0.184 0.0152 0.88 1.2546 0.9999 1183872 ChemDiv2_003887 Cc1nnc(NC(=O)C2c3ccccc3Oc4ccccc24)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A16 compound treatment 0.189 0.00422 0.13 0.156 -0.0128 -0.74 -0.4326 -0.5747 1467768 ChemDiv2_003888 Cc1ccc2nc(SCc3nc4ccccc4n3C)[nH]c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A17 compound treatment 0.206 0.0212 0.65 0.18 0.0112 0.64 0.9173 1.0 1596259 ChemDiv2_003889 COc1ccc(OCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A18 compound treatment 0.196 0.0112 0.35 0.174 0.00516 0.3 0.4548 0.9974 1585824 ChemDiv2_003890 COc1ccc(C2N(CCCN(C)C)C(=O)C(=C2C(=O)c3cccs3)O)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A19 compound treatment 0.207 0.0222 0.68 0.169 1.61E-4 0.01 0.4898 0.7167 1180824 ChemDiv2_003891 CC(C)CNc1ncnc2c3cc4COC(C)(C)Cc4nc3sc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A20 compound treatment 0.197 0.0122 0.38 0.147 -0.0218 -1.26 -0.6262 -0.4758 1421738 ChemDiv2_003892 COc1ccc2oc(c(C(=O)O)c2c1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A21 compound treatment 0.187 0.00222 0.07 0.163 -0.00584 -0.34 -0.1902 -0.5528 1388493 ChemDiv2_003893 OC(=O)C1C(C2CC1C=C2)C(=O)Nc3nccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A22 compound treatment 0.198 0.0132 0.41 0.161 -0.00784 -0.45 -0.0327 -0.0537 1134604 ChemDiv2_003894 CCOc1ccc2nc(C)c(CN(CC=C)CC=C)c(O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A23 mock treatment 0.211 0.0262 0.81 0.153 -0.0158 -0.91 -0.0767 -0.0629 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 A24 mock treatment 0.235 0.0502 1.54 0.209 0.0402 2.32 2.7324 0.9805 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B01 compound treatment 0.218 0.0332 1.02 0.2 0.0312 1.8 1.9951 0.964 1985532 ChemDiv2_003895 CCS(=O)(=O)CCSc1nc2ccccc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B02 compound treatment 0.194 0.00922 0.28 0.148 -0.0208 -1.2 -0.6506 -0.5261 1985533 ChemDiv2_003896 Cc1csc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B03 compound treatment 0.19 0.00522 0.16 0.154 -0.0148 -0.86 -0.4926 -0.5649 1407872 ChemDiv2_003897 COc1ccc(cc1)C(=O)c2c(C)c3ccccc3n2CC(O)CNC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B04 compound treatment 0.194 0.00922 0.28 0.184 0.0152 0.88 0.8197 0.8905 1412975 ChemDiv2_003898 O=C(Cc1ccccc1)NCC2OCCc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B05 compound treatment 0.192 0.00722 0.22 0.16 -0.00884 -0.51 -0.204 -0.3665 1462746 ChemDiv2_003899 Cc1cccc(n1)N2C(=O)c3cccc4cccc(C2=O)c34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B06 compound treatment 0.189 0.00422 0.13 0.161 -0.00784 -0.45 -0.2284 -0.485 1364030 ChemDiv2_003900 CCOC(=O)N1CCN(CC1)C(=O)c2ccc(Br)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B07 compound treatment 0.208 0.0232 0.71 0.178 0.00916 0.53 0.8791 0.9891 1507536 ChemDiv2_003901 Cc1cccc(c1)C2C3C(=O)c4ccccc4C3=Nc5c2c(=O)n(C)c(=O)n5C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B08 compound treatment 0.19 0.00522 0.16 0.17 0.00116 0.07 0.1609 0.9251 1378763 ChemDiv2_003902 Cc1nc2ccccc2c3nc(NC(=O)c4ccc5nsnc5c4)nn13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B09 compound treatment 0.199 0.0142 0.44 0.166 -0.00284 -0.16 0.1933 0.4138 1681748 ChemDiv2_003903 Cc1nnc(NC2CCCCC2)n(C)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B10 compound treatment 0.192 0.00722 0.22 0.17 0.00116 0.07 0.2044 0.8814 1246768 ChemDiv2_003904 Cc1ccc(cc1)N2CC(CC2=O)C(=O)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B11 compound treatment 0.181 -0.00378 -0.12 0.152 -0.0168 -0.97 -0.77 -0.7861 1145131 ChemDiv2_003905 Oc1ccccc1c2nc(N3CCCCC3)c4ccccc4n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B12 compound treatment 0.193 0.00822 0.25 0.166 -0.00284 -0.16 0.0628 0.2084 1985534 ChemDiv2_003906 CC(C)c1nnc2c3c4CCCCc4sc3ncn12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B13 compound treatment 0.213 0.0282 0.87 0.17 0.00116 0.07 0.6611 0.7595 1618238 ChemDiv2_003907 CC(C)(C)c1ccc(cc1)c2nc(no2)c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B14 compound treatment 0.189 0.00422 0.13 0.155 -0.0138 -0.8 -0.4735 -0.5847 1461551 ChemDiv2_003908 CC(C)COC(=O)COc1ccc2c(=O)c(coc2c1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B15 compound treatment 0.209 0.0242 0.74 0.178 0.00916 0.53 0.9008 0.986 1433715 ChemDiv2_003909 CCOC(=O)c1c(C)oc2c1c(C(N3CCOCC3)c4cccnc4)c(O)c5ccccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B16 compound treatment 0.23 0.0452 1.39 0.209 0.0402 2.32 2.6236 0.9701 1744845 ChemDiv2_003910 C(Sc1nnc(c2ccco2)c(n1)c3ccco3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B17 compound treatment 0.182 -0.00278 -0.09 0.165 -0.00384 -0.22 -0.2173 -0.9142 1519762 ChemDiv2_003911 CC1CCCCN1Cc2c(O)ccc3cc(c4nc5ccccc5n4C)c(=O)oc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B18 compound treatment 0.192 0.00722 0.22 0.16 -0.00884 -0.51 -0.204 -0.3665 1702985 ChemDiv2_003912 CCCN(CCC)c1nc(Cl)nc(NCCN2CCOCC2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B19 compound treatment 0.191 0.00622 0.19 0.167 -0.00184 -0.11 0.0601 0.2749 1788904 ChemDiv2_003913 CCOc1cc(ccc1O)C2Nc3ccc4ncccc4c3C5=C2C(=O)CCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B20 compound treatment 0.188 0.00322 0.1 0.164 -0.00484 -0.28 -0.1276 -0.4304 1985535 ChemDiv2_003914 O=C(CN1C(=O)C2C3CC(C=C3)C2C1=O)Nc4nc(cs4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B21 compound treatment 0.192 0.00722 0.22 0.167 -0.00184 -0.11 0.0819 0.3327 1985536 ChemDiv2_003915 CCc1c(C)c2c(C)n[nH]c2oc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B22 compound treatment 0.186 0.00122 0.04 0.164 -0.00484 -0.28 -0.1711 -0.6068 988 ChemDiv2_003916 COc1ccc2[nH]cc(CCNC(=O)C)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B23 mock treatment 0.195 0.0102 0.31 0.16 -0.00884 -0.51 -0.1388 -0.2315 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 B24 mock treatment 0.2 0.0152 0.47 0.16 -0.00884 -0.51 -0.03 -0.0434 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C01 compound treatment 0.177 -0.00778 -0.24 0.167 -0.00184 -0.11 -0.2443 -0.9331 1447858 ChemDiv2_003917 OC1(Cc2ccccc2)N(C(=O)c3ccccc31)c4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C02 compound treatment 0.18 -0.00478 -0.15 0.149 -0.0198 -1.15 -0.9142 -0.7914 1985537 ChemDiv2_003918 Cn1c(Sc2nc3ccccc3n2CC(=O)NC4CCCCC4)nc5n(C)c(=O)n(C)c(=O)c15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C03 compound treatment 0.166 -0.0188 -0.58 0.13 -0.0388 -2.24 -1.9947 -0.8611 1211055 ChemDiv2_003919 COC(=O)Oc1ccc2c(=O)c(coc2c1)c3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C04 compound treatment 0.161 -0.0238 -0.73 0.121 -0.0478 -2.76 -2.471 -0.8645 1710707 ChemDiv2_003920 CCn1c(SCC(=O)N)nc2-c3ccccc3CC4(CCCCC4)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C05 compound treatment 0.182 -0.00278 -0.09 0.146 -0.0228 -1.32 -0.9933 -0.7514 1985538 ChemDiv2_003921 Cc1nnc(SCC(=O)O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C06 compound treatment 0.175 -0.00978 -0.3 0.149 -0.0198 -1.15 -1.023 -0.8635 1700221 ChemDiv2_003922 Cn1c(=O)[nH]c(=O)c2n(CCCc3ccccc3)c(nc12)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C07 compound treatment 0.217 0.0322 0.99 0.189 0.0202 1.16 1.5241 0.9968 1018152 ChemDiv2_003923 Oc1ccc(cc1)c2cc(=O)c3ccccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C08 compound treatment 0.161 -0.0238 -0.73 0.129 -0.0398 -2.3 -2.1443 -0.8881 1985539 ChemDiv2_003924 O=c1n(c(CSc2ncnc3ccccc23)nc4ccccc14)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C09 compound treatment 0.18 -0.00478 -0.15 0.151 -0.0178 -1.03 -0.8325 -0.7999 1389664 ChemDiv2_003925 Cc1cc(C)n(n1)C(=O)C2COc3ccccc3O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C10 compound treatment 0.176 -0.00878 -0.27 0.152 -0.0168 -0.97 -0.8787 -0.8705 1607669 ChemDiv2_003926 Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CN(C(=O)C3)c4ccccc4)cc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C11 compound treatment 0.151 -0.0338 -1.04 0.116 -0.0528 -3.05 -2.8927 -0.8973 1370661 ChemDiv2_003927 OCCNc1ncnc2oc(c(c3ccccc3)c12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C12 compound treatment 0.183 -0.00178 -0.05 0.161 -0.00784 -0.45 -0.3589 -0.7869 1931121 ChemDiv2_003928 CCOc1ccc(CSc2nnc[nH]2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C13 compound treatment 0.184 -7.81E-4 -0.02 0.158 -0.0108 -0.63 -0.4597 -0.7337 1741267 ChemDiv2_003929 CCSC1=C(C#N)C2(CCN(C)CC2)C(C#N)C(=O)N1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C14 compound treatment 0.183 -0.00178 -0.05 0.161 -0.00784 -0.45 -0.3589 -0.7869 1194253 ChemDiv2_003930 CCN1CCN(CC1)c2ncnc3ccc(Br)cc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C15 compound treatment 0.176 -0.00878 -0.27 0.152 -0.0168 -0.97 -0.8787 -0.8705 1681515 ChemDiv2_003931 Cc1cc(NC(=O)CCc2ccccc2)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C16 compound treatment 0.176 -0.00878 -0.27 0.151 -0.0178 -1.03 -0.9195 -0.8633 1101145 ChemDiv2_003932 CCOC(=O)CSc1nnc(o1)c2cc(OC)c(OC)c(OC)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C17 compound treatment 0.219 0.0342 1.05 0.18 0.0112 0.64 1.2 0.9723 1335202 ChemDiv2_003933 CC(C)c1ccc(C)cc1OCC(=O)OCCN2C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C18 compound treatment 0.18 -0.00478 -0.15 0.14 -0.0288 -1.67 -1.2818 -0.7665 1218864 ChemDiv2_003934 Cc1nnc(s1)N2C(C(=C(O)C2=O)C(=O)c3cccs3)c4ccccc4F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C19 compound treatment 0.185 2.19E-4 0.01 0.158 -0.0108 -0.63 -0.4379 -0.6995 1478851 ChemDiv2_003935 O=C(c1cccc(c1)C(=O)n2cnc3ccccc23)n4cnc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C20 compound treatment 0.163 -0.0218 -0.67 0.137 -0.0318 -1.84 -1.774 -0.9064 1624361 ChemDiv2_003936 CCc1oc2cc(O)ccc2c(=O)c1c3nc4ccccc4n3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C21 compound treatment 0.176 -0.00878 -0.27 0.149 -0.0198 -1.15 -1.0012 -0.8505 1374492 ChemDiv2_003937 Cc1cccc2c(C)nc(Nc3nc(=O)c4ccccc4n3C)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C22 compound treatment 0.18 -0.00478 -0.15 0.137 -0.0318 -1.84 -1.4043 -0.7612 1936152 ChemDiv2_003938 CCOC(=O)/C(=N/O)/C1=NC(C)(C)Cc2cc(OC)c(OC)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C23 mock treatment 0.179 -0.00578 -0.18 0.151 -0.0178 -1.03 -0.8543 -0.8171 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 C24 mock treatment 0.133 -0.0518 -1.59 0.162 -0.00684 -0.4 -1.4054 -0.8565 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D01 compound treatment 0.196 0.0112 0.35 0.177 0.00816 0.47 0.5773 0.9882 1985540 ChemDiv2_003939 CC(C)Nc1nc(NC(C)C)nc(OCCOC(=O)Nc2ccccc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D02 compound treatment 0.165 -0.0198 -0.61 0.152 -0.0168 -0.97 -1.1179 -0.9745 1985541 ChemDiv2_003940 COC(=O)C(CC(C)C)NC(=O)C1c2ccccc2Oc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D03 compound treatment 0.177 -0.00778 -0.24 0.155 -0.0138 -0.8 -0.7344 -0.8802 1556856 ChemDiv2_003941 CC1(CC2C(C(=O)N3CCOCC3)C(=O)N1CC=C)Oc4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D04 compound treatment 0.168 -0.0168 -0.52 0.167 -0.00184 -0.11 -0.44 -0.8351 1163961 ChemDiv2_003942 Cc1cc(=O)[nH]c2[nH]nc(c3ccccc3)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D05 compound treatment 0.178 -0.00678 -0.21 0.158 -0.0108 -0.63 -0.5901 -0.8943 1460437 ChemDiv2_003943 COc1ccc(cc1)N2C(SCC2=O)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D06 compound treatment 0.117 -0.0678 -2.08 0.13 -0.0388 -2.24 -3.0603 -0.9993 1199261 ChemDiv2_003944 CCOC(=O)c1c(C)n(c2ccc(OC)cc2)c3ccc(OCC(=O)N)cc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D07 compound treatment 0.177 -0.00778 -0.24 0.159 -0.00984 -0.57 -0.5711 -0.9261 1471249 ChemDiv2_003945 COc1ccc(OC)c(c1)N2C(=O)CC(Sc3nc4ccccc4s3)C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D08 compound treatment 0.19 0.00522 0.16 0.166 -0.00284 -0.16 -0.0024 -0.0107 1985542 ChemDiv2_003946 O=C(CN1C(=O)C2C3CC(C=C3)C2C1=O)Nc4nncs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D09 compound treatment 0.189 0.00422 0.13 0.174 0.00516 0.3 0.3025 0.9305 1359643 ChemDiv2_003947 COc1ccc(CCNc2nnc(c3ccccc3)c(=O)n2C)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D10 compound treatment 0.173 -0.0118 -0.36 0.167 -0.00184 -0.11 -0.3313 -0.8775 1985543 ChemDiv2_003948 CCOc1cc(cc(Br)c1OCC)C2C(=CNC=C2C(=O)OC)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D11 compound treatment 0.23 0.0452 1.39 0.209 0.0402 2.32 2.6236 0.9701 1625431 ChemDiv2_003949 CCOc1nc(nc2ccccc12)c3ccccc3O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D12 compound treatment 0.241 0.0562 1.73 0.221 0.0522 3.01 3.353 0.9652 1276008 ChemDiv2_003950 O=c1oc(nc2sc3CCCCc3c12)c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D13 compound treatment 0.191 0.00622 0.19 0.149 -0.0198 -1.15 -0.675 -0.581 1924112 ChemDiv2_003951 Cc1ccc(cc1)c2noc(CCc3ccccc3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D14 compound treatment 0.159 -0.0258 -0.79 0.145 -0.0238 -1.38 -1.5343 -0.9656 1331248 ChemDiv2_003952 CN(Cc1c(O)ccc2c(=O)c(coc12)c3ccccc3)C4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D15 compound treatment 0.16 -0.0248 -0.76 0.137 -0.0318 -1.84 -1.8393 -0.924 1617188 ChemDiv2_003953 Cc1cc(=O)n([nH]1)c2nc3ccccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D16 compound treatment 0.182 -0.00278 -0.09 0.184 0.0152 0.88 0.5587 0.635 1985544 ChemDiv2_003954 CC1=CC(C)(C)N(C(=O)CSc2nccn2C)c3cc(C)ccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D17 compound treatment 0.177 -0.00778 -0.24 0.173 0.00416 0.24 7.0E-4 0.0022 1234210 ChemDiv2_003955 OCCN1CCN(Cc2c(O)ccc3cc(c4nc5ccccc5s4)c(=O)oc23)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D18 compound treatment 0.19 0.00522 0.16 0.164 -0.00484 -0.28 -0.0841 -0.261 1694731 ChemDiv2_003956 CCOc1nc(OCC)nc(n1)N2CCC(C)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D19 compound treatment 0.184 -7.81E-4 -0.02 0.183 0.0142 0.82 0.5614 0.686 1717287 ChemDiv2_003957 Cc1cccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)C)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D20 compound treatment 0.197 0.0122 0.38 0.166 -0.00284 -0.16 0.1498 0.3653 1985545 ChemDiv2_003958 CCOc1ccc2sc(NC(=O)CN3C(=O)C4C5CC(C=C5)C4C3=O)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D21 compound treatment 0.177 -0.00778 -0.24 0.175 0.00616 0.36 0.0824 0.1922 1494460 ChemDiv2_003959 O=C(Nc1ccc(cc1)c2nc3ccccc3[nH]2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D22 compound treatment 0.189 0.00422 0.13 0.161 -0.00784 -0.45 -0.2284 -0.485 1985546 ChemDiv2_003960 Nc1ccccc1c2nnc(SCC=C)nc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D23 mock treatment 0.181 -0.00378 -0.12 0.165 -0.00384 -0.22 -0.239 -0.9546 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 D24 mock treatment 0.174 -0.0108 -0.33 0.168 -8.39E-4 -0.05 -0.2687 -0.8019 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E01 compound treatment 0.194 0.00922 0.28 0.193 0.0242 1.4 1.1873 0.8337 1606935 ChemDiv2_003961 CC1CN(CC(C)O1)C(=O)c2cc(nc3ccccc23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E02 compound treatment 0.194 0.00922 0.28 0.18 0.0112 0.64 0.6563 0.9319 1938346 ChemDiv2_003962 CCOC(=O)c1c(C)nc2sccn12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E03 compound treatment 0.16 -0.0248 -0.76 0.128 -0.0408 -2.36 -2.2069 -0.8903 1485500 ChemDiv2_003963 Oc1ccc2c(=O)c(coc2c1CN(CC=C)CC=C)c3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E04 compound treatment 0.169 -0.0158 -0.49 0.153 -0.0158 -0.91 -0.9901 -0.956 1152641 ChemDiv2_003964 CC(=C)Cn1c(SCC(=O)N)nc2-c3ccccc3CC4(CCCC4)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E05 compound treatment 0.179 -0.00578 -0.18 0.146 -0.0228 -1.32 -1.0585 -0.7952 1985547 ChemDiv2_003965 CCc1nnc(SCC(=O)OC)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E06 compound treatment 0.201 0.0162 0.5 0.178 0.00916 0.53 0.7269 0.9996 1719946 ChemDiv2_003966 CN(Cc1ccccc1)c2nc3n(C)c(=O)[nH]c(=O)c3n2Cc4cccc(C)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E07 compound treatment 0.196 0.0112 0.35 0.178 0.00916 0.53 0.6181 0.9785 1053054 ChemDiv2_003967 O=c1cc(oc2ccccc12)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E08 compound treatment 0.202 0.0172 0.53 0.175 0.00616 0.36 0.6261 0.9813 1553742 ChemDiv2_003968 O=C(CCCN1C(=O)c2ccccc2C1=O)Nc3nccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E09 compound treatment 0.19 0.00522 0.16 0.173 0.00416 0.24 0.2834 0.9807 1310466 ChemDiv2_003969 Brc1ccccc1C(=O)NCC2COc3ccccc3O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E10 compound treatment 0.19 0.00522 0.16 0.187 0.0182 1.05 0.8552 0.8059 1243246 ChemDiv2_003970 CC1(C)Cc2ccccc2C(=N1)C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E11 compound treatment 0.18 -0.00478 -0.15 0.17 0.00116 0.07 -0.0565 -0.3499 1549340 ChemDiv2_003971 Cc1ccnc(c1)n2c(nc3ccccc3c2=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E12 compound treatment 0.196 0.0112 0.35 0.179 0.0102 0.59 0.659 0.9679 1355628 ChemDiv2_003972 CCOc1ccc(cc1)c2cc(C(=O)OC)c3ccccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E13 compound treatment 0.192 0.00722 0.22 0.178 0.00916 0.53 0.5312 0.9256 1737515 ChemDiv2_003973 COc1cccc(c1)C(=O)N2CCN(CC2)C(=O)c3cc(OC)cc(OC)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E14 compound treatment 0.129 -0.0558 -1.72 0.121 -0.0478 -2.76 -3.1669 -0.9737 1372546 ChemDiv2_003974 CCCCN(CC)c1ncnc2ccc(Br)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E15 compound treatment 0.194 0.00922 0.28 0.159 -0.00984 -0.57 -0.2014 -0.3171 1321399 ChemDiv2_003975 CC(Oc1ccccc1)C(=O)Nc2cc(C)on2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E16 compound treatment 0.19 0.00522 0.16 0.171 0.00216 0.12 0.2018 0.9923 1985548 ChemDiv2_003976 Cc1cc(NCCO)nc(n1)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E17 compound treatment 0.18 -0.00478 -0.15 0.162 -0.00684 -0.4 -0.3833 -0.9094 1288449 ChemDiv2_003977 Brc1cccc(OCC(=O)OCCN2C(=O)c3ccccc3C2=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E18 compound treatment 0.189 0.00422 0.13 0.177 0.00816 0.47 0.4251 0.8694 1670896 ChemDiv2_003978 COc1ccc(cc1)C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)C2c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E19 compound treatment 0.114 -0.0708 -2.18 0.102 -0.0668 -3.86 -4.2691 -0.9632 1300061 ChemDiv2_003979 CN(C)c1ncnc2c3ccccc3[nH]c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E20 compound treatment 0.186 0.00122 0.04 0.159 -0.00984 -0.57 -0.3753 -0.659 1147545 ChemDiv2_003980 COC(=O)c1c(C)oc2ccc(OCC(=O)N)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E21 compound treatment 0.183 -0.00178 -0.05 0.163 -0.00584 -0.34 -0.2772 -0.8113 1370594 ChemDiv2_003981 CC(C)n1c(SCc2ccc(F)cc2)nc3n(C)c(=O)n(C)c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E22 compound treatment 0.185 2.19E-4 0.01 0.156 -0.0128 -0.74 -0.5196 -0.7007 1985549 ChemDiv2_003982 COc1cc2CC(C)(C)N=C(/C(=N\O)/C#N)c2cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E23 mock treatment 0.182 -0.00278 -0.09 0.151 -0.0178 -1.03 -0.7891 -0.7632 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 E24 mock treatment 0.19 0.00522 0.16 0.183 0.0142 0.82 0.6919 0.83 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F01 compound treatment 0.196 0.0112 0.35 0.181 0.0122 0.7 0.7407 0.9464 1578373 ChemDiv2_003983 CN(C)c1nc(SCCO)nc(n1)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F02 compound treatment 0.188 0.00322 0.1 0.165 -0.00384 -0.22 -0.0868 -0.3574 1183244 ChemDiv2_003984 COCC(=O)Nc1nc2ccccc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F03 compound treatment 0.19 0.00522 0.16 0.18 0.0112 0.64 0.5693 0.857 1531823 ChemDiv2_003985 CN(C)C(=O)c1cc2cccc(CC=C)c2oc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F04 compound treatment 0.178 -0.00678 -0.21 0.155 -0.0138 -0.8 -0.7127 -0.8627 1690768 ChemDiv2_003986 Cc1nn(c2ccccc2)c3[nH]c(=O)cc(C)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F05 compound treatment 0.246 0.0612 1.88 0.217 0.0482 2.78 3.2983 0.9819 1572670 ChemDiv2_003987 O=c1n(Cc2ccccc2)n(Cc3ccccc3)c(=O)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F06 compound treatment 0.193 0.00822 0.25 0.166 -0.00284 -0.16 0.0628 0.2084 1787081 ChemDiv2_003988 O=C1OC(NCc2cccnc2)(c3ccccc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F07 compound treatment 0.192 0.00722 0.22 0.181 0.0122 0.7 0.6537 0.8873 1985550 ChemDiv2_003989 CC1=CC(C)(C)N(C(=O)CSc2nc(C)cc(C)n2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F08 compound treatment 0.188 0.00322 0.1 0.169 1.61E-4 0.01 0.0766 0.7702 1985551 ChemDiv2_003990 OCc1ccccc1NC(=O)c2ccc(cc2)N3C(=O)C4C5CC(C=C5)C4C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F09 compound treatment 0.192 0.00722 0.22 0.179 0.0102 0.59 0.572 0.9115 1985552 ChemDiv2_003991 CCOC(=O)c1sc2ncn(CC(=O)OCC(C)C)c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F10 compound treatment 0.19 0.00522 0.16 0.156 -0.0128 -0.74 -0.4109 -0.5415 1985553 ChemDiv2_003992 COC(=O)c1scc(C)c1NC(=O)C(C)Sc2nc(C)cc(C)c2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F11 compound treatment 0.19 0.00522 0.16 0.174 0.00516 0.3 0.3243 0.9578 1023746 ChemDiv2_003993 NCCc1c[nH]c2ccc(F)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F12 compound treatment 0.199 0.0142 0.44 0.173 0.00416 0.24 0.4792 0.9603 1985554 ChemDiv2_003994 CCSc1ncnc2sc3CCCCc3c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F13 compound treatment 0.201 0.0162 0.5 0.175 0.00616 0.36 0.6043 0.9863 1308916 ChemDiv2_003995 COc1cccc(OCC(=O)N2CCN(C)CC2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F14 compound treatment 0.188 0.00322 0.1 0.184 0.0152 0.88 0.6892 0.7821 1930247 ChemDiv2_003996 Cc1nc2n(ncc2c(=O)n1CC=C)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F15 compound treatment 0.171 -0.0138 -0.42 0.153 -0.0158 -0.91 -0.9466 -0.9388 1559847 ChemDiv2_003997 COc1cc(ccc1O)C2CC(=O)NC(=C2C#N)SCC(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F16 compound treatment 0.186 0.00122 0.04 0.176 0.00716 0.41 0.319 0.768 1871050 ChemDiv2_003998 COc1cccc(c1)C2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c5ccccc5C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F17 compound treatment 0.206 0.0212 0.65 0.179 0.0102 0.59 0.8764 0.9986 1145453 ChemDiv2_003999 COC(=O)c1ccc(cc1)C(=O)Nc2ccccc2c3nc4ccccc4[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F18 compound treatment 0.177 -0.00778 -0.24 0.165 -0.00384 -0.22 -0.326 -0.9993 1985555 ChemDiv2_004000 CCOC(=O)CN1C(=O)C2CC=C(Cl)CC2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F19 compound treatment 0.185 2.19E-4 0.01 0.176 0.00716 0.41 0.2972 0.7185 1985556 ChemDiv2_004001 COc1ccccc1N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F20 compound treatment 0.191 0.00622 0.19 0.165 -0.00384 -0.22 -0.0215 -0.0736 1985557 ChemDiv2_004002 CC(N1C(=O)C2C3CC(C=C3)C2C1=O)C(=O)Nc4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F21 compound treatment 0.21 0.0252 0.78 0.218 0.0492 2.84 2.5563 0.8684 1985558 ChemDiv2_004003 O=C(Nc1cccc(c1)c2nc3ccccc3s2)c4nc[nH]n4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F22 compound treatment 0.18 -0.00478 -0.15 0.163 -0.00584 -0.34 -0.3424 -0.9308 1454699 ChemDiv2_004004 Cc1ccc2ccc(C(Nc3ccccn3)c4ccc5OCOc5c4)c(O)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F23 mock treatment 0.196 0.0112 0.35 0.162 -0.00684 -0.4 -0.0353 -0.0674 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 F24 mock treatment 0.189 0.00422 0.13 0.18 0.0112 0.64 0.5476 0.8327 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G01 compound treatment 0.188 0.00322 0.1 0.179 0.0102 0.59 0.485 0.8149 1688675 ChemDiv2_004005 CC(Nc1nc(c2ccccc2)c3cc(C)ccc3n1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G02 compound treatment 0.181 -0.00378 -0.12 0.163 -0.00584 -0.34 -0.3207 -0.899 1985559 ChemDiv2_004006 Nc1nc(N)n(n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G03 compound treatment 0.08 -0.105 -3.22 0.087 -0.0818 -4.73 -5.6211 -0.9826 1342611 ChemDiv2_004007 CCCOC(=O)c1ccc(cc1)N2COc3ccc4c(C)cc(=O)oc4c3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G04 compound treatment 0.184 -7.81E-4 -0.02 0.175 0.00616 0.36 0.2347 0.6579 1985560 ChemDiv2_004008 CCN(CC)c1ncnc2sc3CC(CCc3c12)(C#N)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G05 compound treatment 0.18 -0.00478 -0.15 0.16 -0.00884 -0.51 -0.465 -0.8752 1985561 ChemDiv2_004009 CCc1nnc(SCC(=O)N)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G06 compound treatment 0.181 -0.00378 -0.12 0.169 1.61E-4 0.01 -0.0756 -0.6484 1179519 ChemDiv2_004010 Cn1c(=O)n(C)c2nc(N3CCCCC3)n(CCCc4ccccc4)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G07 compound treatment 0.215 0.0302 0.93 0.203 0.0342 1.97 2.0524 0.941 1415482 ChemDiv2_004011 Oc1ccc2oc(cc(=O)c2c1)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G08 compound treatment 0.196 0.0112 0.35 0.159 -0.00984 -0.57 -0.1579 -0.2375 1788140 ChemDiv2_004012 Cc1n[nH]c(=O)nc1NCC2CCCO2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G09 compound treatment 0.169 -0.0158 -0.49 0.152 -0.0168 -0.97 -1.0309 -0.9484 1492417 ChemDiv2_004013 OCCN1CCN(CC1)C(=O)CSc2nc3sc4CCCc4c3c(=O)n2CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G10 compound treatment 0.159 -0.0258 -0.79 0.153 -0.0158 -0.91 -1.2075 -0.9975 1985562 ChemDiv2_004014 Cc1ccc2nc([nH]c2c1)c3cc4ccccc4oc3=N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G11 compound treatment 0.164 -0.0208 -0.64 0.148 -0.0208 -1.2 -1.303 -0.9561 1610332 ChemDiv2_004015 CCC1CC(C)(OC1=O)c2csc(Nc3ccccc3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G12 compound treatment 0.172 -0.0128 -0.39 0.162 -0.00684 -0.4 -0.5573 -1.0 1474699 ChemDiv2_004016 Cc1ccc2nc(C)cc(N3CCOCC3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G13 compound treatment 0.192 0.00722 0.22 0.159 -0.00984 -0.57 -0.2448 -0.4013 1499074 ChemDiv2_004017 CS(=O)(=O)N1CCN(CCCc2ccccc2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G14 compound treatment 0.159 -0.0258 -0.79 0.148 -0.0208 -1.2 -1.4118 -0.9795 1421194 ChemDiv2_004018 OC(=O)c1ccc(Nc2ncnc3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G15 compound treatment 0.159 -0.0258 -0.79 0.155 -0.0138 -0.8 -1.1259 -1.0 1381460 ChemDiv2_004019 CCOC(=O)Cc1csc(NC(=O)CN2C(=O)c3ccccc3C2=O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G16 compound treatment 0.18 -0.00478 -0.15 0.161 -0.00784 -0.45 -0.4241 -0.8909 1344892 ChemDiv2_004020 Cc1nnc2n(C3CCCCC3)c(=O)c4c5CCCc5sc4n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G17 compound treatment 0.181 -0.00378 -0.12 0.158 -0.0108 -0.63 -0.5249 -0.8244 1231822 ChemDiv2_004021 Nc1c(C#N)c2nc3ccccc3nc2n1C4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G18 compound treatment 0.169 -0.0158 -0.49 0.154 -0.0148 -0.86 -0.9492 -0.9637 1450839 ChemDiv2_004022 CCN(CC)CCN1C(C(=C(O)C1=O)C(=O)c2ccc(cc2)S(=O)(=O)N3CCOCC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G19 compound treatment 0.111 -0.0738 -2.27 0.097 -0.0718 -4.15 -4.5385 -0.9597 1695689 ChemDiv2_004023 CCN(CC)c1ncnc2c3ccccc3[nH]c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G20 compound treatment 0.171 -0.0138 -0.42 0.162 -0.00684 -0.4 -0.579 -0.9994 1470992 ChemDiv2_004024 COC(=O)C(C)Oc1ccc2cc(c3nc4ccccc4s3)c(=O)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G21 compound treatment 0.178 -0.00678 -0.21 0.146 -0.0228 -1.32 -1.0803 -0.8089 1985563 ChemDiv2_004025 OC(=O)C1C2OC3(CN(C(=O)C13)c4ccccc4)C=C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G22 compound treatment 0.175 -0.00978 -0.3 0.158 -0.0108 -0.63 -0.6554 -0.9436 1648286 ChemDiv2_004026 O=C(Oc1cccc2cccnc12)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G23 mock treatment 0.174 -0.0108 -0.33 0.16 -0.00884 -0.51 -0.5954 -0.9782 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 G24 mock treatment 0.192 0.00722 0.22 0.183 0.0142 0.82 0.7354 0.8676 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H01 compound treatment 0.193 0.00822 0.25 0.199 0.0302 1.74 1.4106 0.8013 1363433 ChemDiv2_004027 CCOC(=O)Nc1sc(NS(=O)(=O)c2ccc(C)cc2)nc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H02 compound treatment 0.172 -0.0128 -0.39 0.164 -0.00484 -0.28 -0.4756 -0.986 1297191 ChemDiv2_004028 CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2c(C)onc2c3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H03 compound treatment 0.137 -0.0478 -1.47 0.126 -0.0428 -2.47 -2.7887 -0.969 1128100 ChemDiv2_004029 O=C(Nc1cccc(c1)c2nc3ncccc3o2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H04 compound treatment 0.172 -0.0128 -0.39 0.158 -0.0108 -0.63 -0.7206 -0.9749 1641552 ChemDiv2_004030 OC(=O)C(Cc1ccccc1)N2C(=O)C3C4CC(C=C4)C3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H05 compound treatment 0.181 -0.00378 -0.12 0.154 -0.0148 -0.86 -0.6883 -0.7958 1343091 ChemDiv2_004031 CC(C(=O)c1ccccc1)C2(O)C(=O)N(CCc3ccccc3)c4ccccc42 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H06 compound treatment 0.173 -0.0118 -0.36 0.169 1.61E-4 0.01 -0.2496 -0.6887 1985564 ChemDiv2_004032 CCOC(=O)C(C1CCCCC1)C(=O)N2CCN(C)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H07 compound treatment 0.197 0.0122 0.38 0.195 0.0262 1.51 1.3342 0.8569 1083393 ChemDiv2_004033 CSc1nsc(SC)c1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H08 compound treatment 0.181 -0.00378 -0.12 0.171 0.00216 0.12 0.006 0.0354 1985565 ChemDiv2_004034 O=C(Nc1nncs1)c2ccc(cc2)N3C(=O)C4C5CC(C=C5)C4C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H09 compound treatment 0.212 0.0272 0.84 0.169 1.61E-4 0.01 0.5985 0.7149 1985566 ChemDiv2_004035 CCOC(=O)CSc1nnc(o1)c2ccc(cc2)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H10 compound treatment 0.196 0.0112 0.35 0.17 0.00116 0.07 0.2914 0.8291 1985567 ChemDiv2_004036 CC(=O)Oc1ccc(cc1)C(=O)Nc2cc(ccc2C)c3nc4ccccc4[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H11 compound treatment 0.19 0.00522 0.16 0.175 0.00616 0.36 0.3651 0.9353 1394912 ChemDiv2_004037 O=C(C1CCCNC1=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H12 compound treatment 0.217 0.0322 0.99 0.192 0.0232 1.34 1.6466 0.9891 1985568 ChemDiv2_004038 C=CCSc1ncnc2sc3CCCCc3c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H13 compound treatment 0.118 -0.0668 -2.05 0.104 -0.0648 -3.75 -4.1004 -0.96 1516589 ChemDiv2_004039 COc1ccccc1C(=O)Nc2nc3ccccc3n2CCOc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H14 compound treatment 0.182 -0.00278 -0.09 0.17 0.00116 0.07 -0.0131 -0.1201 1938255 ChemDiv2_004040 O=c1oc(nc2sc3CCCCc3c12)c4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H15 compound treatment 0.185 2.19E-4 0.01 0.187 0.0182 1.05 0.7465 0.7116 1339554 ChemDiv2_004041 CCOC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3ccc4C(=O)NC(=O)c4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H16 compound treatment 0.193 0.00822 0.25 0.173 0.00416 0.24 0.3487 0.9997 1985569 ChemDiv2_004042 Cc1ccc(cc1)c2nc(no2)c3cccc(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H17 compound treatment 0.167 -0.0178 -0.55 0.139 -0.0298 -1.72 -1.6054 -0.8878 1222479 ChemDiv2_004043 CCOc1ccc(cc1)C2CC(=O)NC(=C2C#N)SCC(=O)Nc3cccc(OC)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H18 compound treatment 0.185 2.19E-4 0.01 0.159 -0.00984 -0.57 -0.3971 -0.6987 1502222 ChemDiv2_004044 COc1cc(cc(OC)c1OC)c2nnc(SC(=O)OCc3ccccc3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H19 compound treatment 0.192 0.00722 0.22 0.18 0.0112 0.64 0.6128 0.8988 1985570 ChemDiv2_004045 CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H20 compound treatment 0.168 -0.0168 -0.52 0.148 -0.0208 -1.2 -1.216 -0.9285 1985571 ChemDiv2_004046 CC(N1C(=O)C2C3CC(C=C3)C2C1=O)C(=O)Nc4ccccc4O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H21 compound treatment 0.16 -0.0248 -0.76 0.149 -0.0198 -1.15 -1.3492 -0.9804 1240358 ChemDiv2_004047 CCc1ccc(Oc2coc3cc(OC(=O)OC)ccc3c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H22 compound treatment 0.191 0.00622 0.19 0.16 -0.00884 -0.51 -0.2258 -0.4141 1393349 ChemDiv2_004048 C(Sc1nnc-2c(OC(Nc3ccccc32)c4ccncc4)n1)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H23 mock treatment 0.184 -7.81E-4 -0.02 0.156 -0.0128 -0.74 -0.5414 -0.7296 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 H24 mock treatment 0.195 0.0102 0.31 0.168 -8.39E-4 -0.05 0.188 0.5911 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I01 compound treatment 0.193 0.00822 0.25 0.182 0.0132 0.76 0.7163 0.8941 1264064 ChemDiv2_004049 O=C(NCc1ccccc1)C2CN(C(=O)C2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I02 compound treatment 0.188 0.00322 0.1 0.17 0.00116 0.07 0.1174 0.982 1985572 ChemDiv2_004050 CC(=O)Nc1nc(N)n(n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I03 compound treatment 0.119 -0.0658 -2.02 0.098 -0.0708 -4.09 -4.3237 -0.9473 1630449 ChemDiv2_004051 COC(=O)c1cccc(c1)N2COc3ccc4c5CCCc5c(=O)oc4c3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I04 compound treatment 0.192 0.00722 0.22 0.158 -0.0108 -0.63 -0.2857 -0.4301 1333763 ChemDiv2_004052 CCN(CC)c1nc(nc2ccccc12)c3ccccc3O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I05 compound treatment 0.168 -0.0168 -0.52 0.18 0.0112 0.64 0.0909 0.1101 1935272 ChemDiv2_004053 CCOc1cccc(=O)c2c(C)oc(C)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I06 compound treatment 0.176 -0.00878 -0.27 0.176 0.00716 0.41 0.1015 0.2055 1474130 ChemDiv2_004054 CCn1c(NC)nc2n(C)c(=O)n(C)c(=O)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I07 compound treatment 0.178 -0.00678 -0.21 0.17 0.00116 0.07 -0.1 -0.4566 1172205 ChemDiv2_004055 O=C(Nc1ncnc2sc3CCCc3c12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I08 compound treatment 0.142 -0.0428 -1.32 0.127 -0.0418 -2.42 -2.6391 -0.9591 1985573 ChemDiv2_004056 CCCCN(CC)c1ncnc2ccc(C)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I09 compound treatment 0.197 0.0122 0.38 0.167 -0.00184 -0.11 0.1906 0.4881 1985574 ChemDiv2_004057 N#CC1(CCc2c(C1)sc3ncnc(N4CCCC4)c23)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I10 compound treatment 0.194 0.00922 0.28 0.178 0.00916 0.53 0.5746 0.9572 1577289 ChemDiv2_004058 CC(C1C(=C(N)OC2=C1C(=O)CC(C)(C)C2)C#N)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I11 compound treatment 0.249 0.0642 1.98 0.226 0.0572 3.3 3.7311 0.9698 1248301 ChemDiv2_004059 CCCSc1nc2ccccc2c(=O)n1C3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I12 compound treatment 0.179 -0.00578 -0.18 0.168 -8.39E-4 -0.05 -0.16 -0.8681 1985575 ChemDiv2_004060 Cc1ccc2nc(C)cc(NCC=C)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I13 compound treatment 0.187 0.00222 0.07 0.163 -0.00584 -0.34 -0.1902 -0.5528 1315107 ChemDiv2_004061 CCc1ccc(CN2CCN(CC2)C(=O)Cc3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I14 compound treatment 0.19 0.00522 0.16 0.168 -8.39E-4 -0.05 0.0792 0.4726 1581829 ChemDiv2_004062 O=C(NCCN1CCOCC1)c2cc3ccccc3oc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I15 compound treatment 0.189 0.00422 0.13 0.193 0.0242 1.4 1.0785 0.7695 1637910 ChemDiv2_004063 OC(=O)c1ccc2NC(C3CC=CC3c2c1)c4ccc(Br)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I16 compound treatment 0.166 -0.0188 -0.58 0.167 -0.00184 -0.11 -0.4835 -0.8233 1281521 ChemDiv2_004064 Clc1ccc2nc(oc(=O)c2c1)c3ccc4C(=O)N(CC5CCCO5)C(=O)c4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I17 compound treatment 0.171 -0.0138 -0.42 0.15 -0.0188 -1.09 -1.0691 -0.9155 1985576 ChemDiv2_004065 O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I18 compound treatment 0.199 0.0142 0.44 0.17 0.00116 0.07 0.3566 0.8061 1563751 ChemDiv2_004066 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I19 compound treatment 0.178 -0.00678 -0.21 0.161 -0.00784 -0.45 -0.4676 -0.9381 1679216 ChemDiv2_004067 CCOCc1cnc(C)nc1NCC(=O)c2c(C)n(C)c3ccc(OC)cc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I20 compound treatment 0.196 0.0112 0.35 0.167 -0.00184 -0.11 0.1689 0.4678 1315726 ChemDiv2_004068 COc1ccc(CCNc2nnc(c3ccccc3)c(=O)[nH]2)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I21 compound treatment 0.187 0.00222 0.07 0.16 -0.00884 -0.51 -0.3127 -0.6072 1560002 ChemDiv2_004069 O=C(CC1SC(=O)NC1=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I22 compound treatment 0.197 0.0122 0.38 0.171 0.00216 0.12 0.354 0.894 1247513 ChemDiv2_004070 CCCCS(=O)c1sc2nc(C)cc(C)c2c1N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I23 mock treatment 0.187 0.00222 0.07 0.172 0.00316 0.18 0.1774 0.9099 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 I24 mock treatment 0.196 0.0112 0.35 0.178 0.00916 0.53 0.6181 0.9785 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J01 compound treatment 0.183 -0.00178 -0.05 0.178 0.00916 0.53 0.3354 0.6305 1636508 ChemDiv2_004071 O=c1[nH]c2ccccc2nc1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J02 compound treatment 0.183 -0.00178 -0.05 0.161 -0.00784 -0.45 -0.3589 -0.7869 1574560 ChemDiv2_004072 Fc1ccc(NC(=O)C2CCC(CC2)N3C(=O)C4C5CC(C=C5)C4C3=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J03 compound treatment 0.096 -0.0888 -2.73 0.064 -0.105 -6.06 -6.2125 -0.9353 1603978 ChemDiv2_004073 O=C(COc1ccccc1)Nc2cccc(c2)c3nc4ncccc4o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J04 compound treatment 0.184 -7.81E-4 -0.02 0.157 -0.0118 -0.68 -0.5005 -0.7315 1985577 ChemDiv2_004074 CC1(C)Cc2c(C#N)c(sc2CO1)N3C(=O)C4CC=C(Cl)CC4C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J05 compound treatment 0.184 -7.81E-4 -0.02 0.168 -8.39E-4 -0.05 -0.0512 -0.9477 1385447 ChemDiv2_004075 CCOC(=O)C1C2C(C)C(C)(NC1=O)Oc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J06 compound treatment 0.173 -0.0118 -0.36 0.174 0.00516 0.3 -0.0454 -0.0968 1985578 ChemDiv2_004076 CCOC(=O)C(Cc1ccccc1)C(=O)N2CCN(C)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J07 compound treatment 0.184 -7.81E-4 -0.02 0.138 -0.0308 -1.78 -1.2765 -0.7166 1985579 ChemDiv2_004077 CCCOC(=O)CN1C(=O)c2ccc(Br)cc2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J08 compound treatment 0.188 0.00322 0.1 0.16 -0.00884 -0.51 -0.291 -0.5596 1258167 ChemDiv2_004078 OC(=O)c1cc(C(=O)O)c2cc(Cl)ccc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J09 compound treatment 0.175 -0.00978 -0.3 0.155 -0.0138 -0.8 -0.7779 -0.9109 1788728 ChemDiv2_004079 NCCOC(=O)Nc1nc2ccccc2[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J10 compound treatment 0.189 0.00422 0.13 0.167 -0.00184 -0.11 0.0166 0.0993 1583260 ChemDiv2_004080 CC(Sc1nc2ccccc2n1Cc3ccccc3)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J11 compound treatment 0.178 -0.00678 -0.21 0.152 -0.0168 -0.97 -0.8352 -0.8396 1559143 ChemDiv2_004081 CC(C)NCC(O)COc1ccc2[nH]cc(CCNC(=O)C)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J12 compound treatment 0.228 0.0432 1.33 0.172 0.00316 0.18 1.069 0.7968 1985580 ChemDiv2_004082 CC1CCc2c(C1)sc3ncnc(SCC=C)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J13 compound treatment 0.189 0.00422 0.13 0.158 -0.0108 -0.63 -0.3509 -0.5489 1245318 ChemDiv2_004083 CCOC(=O)c1c(CSC#N)oc2ccc(OC(=O)C)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J14 compound treatment 0.17 -0.0148 -0.45 0.153 -0.0158 -0.91 -0.9683 -0.9479 1460387 ChemDiv2_004084 CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCc4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J15 compound treatment 0.244 0.0592 1.82 0.217 0.0482 2.78 3.2548 0.9789 1371985 ChemDiv2_004085 CC1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3nc-4c(COc5ccccc45)s3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J16 compound treatment 0.158 -0.0268 -0.82 0.158 -0.0108 -0.63 -1.0251 -0.9908 1121878 ChemDiv2_004086 COC(=O)c1cn(C(=O)c2cccs2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J17 compound treatment 0.186 0.00122 0.04 0.161 -0.00784 -0.45 -0.2936 -0.6464 1599498 ChemDiv2_004087 CC(O)CSc1nc2n(C)c(=O)[nH]c(=O)c2n1CC(=C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J18 compound treatment 0.163 -0.0218 -0.67 0.145 -0.0238 -1.38 -1.4473 -0.9452 1985581 ChemDiv2_004088 OC(=O)CCC(=O)Nc1nc2NC(=CC(c3ccccc3)n2n1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J19 compound treatment 0.186 0.00122 0.04 0.168 -8.39E-4 -0.05 -0.0078 -0.1265 1985582 ChemDiv2_004089 Clc1ccc(NC(=O)OCN2C(=O)c3ccccc3C2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J20 compound treatment 0.188 0.00322 0.1 0.164 -0.00484 -0.28 -0.1276 -0.4304 1985583 ChemDiv2_004090 CCCc1nnc(NC(=O)C(C)N2C(=O)C3C4CC(C=C4)C3C2=O)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J21 compound treatment 0.17 -0.0148 -0.45 0.15 -0.0188 -1.09 -1.0909 -0.925 1738660 ChemDiv2_004091 CC(=O)Oc1cccc(Nc2ncnc3ccccc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J22 compound treatment 0.179 -0.00578 -0.18 0.157 -0.0118 -0.68 -0.6092 -0.8623 1439414 ChemDiv2_004092 Cc1cccc(NC(c2cccc(OCC=C)c2)c3ccc4cccnc4c3O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J23 mock treatment 0.181 -0.00378 -0.12 0.167 -0.00184 -0.11 -0.1573 -0.999 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 J24 mock treatment 0.198 0.0132 0.41 0.166 -0.00284 -0.16 0.1715 0.3913 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K01 compound treatment 0.143 -0.0418 -1.28 0.134 -0.0348 -2.01 -2.3315 -0.9765 1787231 ChemDiv2_004093 CCn1c(NCc2ccccc2O)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K02 compound treatment 0.194 0.00922 0.28 0.171 0.00216 0.12 0.2887 0.9321 1944426 ChemDiv2_004094 CSc1nnc(c2ccccc2)c(n1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K03 compound treatment 0.187 0.00222 0.07 0.152 -0.0168 -0.97 -0.6395 -0.6559 1985584 ChemDiv2_004095 Cc1nnc2c3c(csc3ncn12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K04 compound treatment 0.117 -0.0678 -2.08 0.094 -0.0748 -4.32 -4.5306 -0.9441 1985585 ChemDiv2_004096 CCCOc1ccc(cc1)c2nc(NCCN)c3ccccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K05 compound treatment 0.177 -0.00778 -0.24 0.146 -0.0228 -1.32 -1.102 -0.822 1181297 ChemDiv2_004097 CCOc1cc(cc(=O)c2c(C)oc(C)c12)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K06 compound treatment 0.188 0.00322 0.1 0.162 -0.00684 -0.4 -0.2093 -0.514 1337936 ChemDiv2_004098 Cn1c(=O)n(C)c2nc(NCC=C)n(Cc3ccc(F)cc3)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K07 compound treatment 0.184 -7.81E-4 -0.02 0.194 0.0252 1.45 1.0107 0.6953 1985586 ChemDiv2_004099 Brc1cnc2[nH]c(SCc3ccccc3C#N)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K08 compound treatment 0.182 -0.00278 -0.09 0.16 -0.00884 -0.51 -0.4215 -0.8142 1364518 ChemDiv2_004100 CC1(C)Cc2c(CO1)sc3nc([nH]c(=O)c23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K09 compound treatment 0.161 -0.0238 -0.73 0.168 -8.39E-4 -0.05 -0.5514 -0.7523 1625468 ChemDiv2_004101 COc1cc(cc(OC)c1OC)C2C3=C(CC(C)(C)CC3=O)Nc4[nH]c(=O)[nH]c(=O)c24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K10 compound treatment 0.191 0.00622 0.19 0.171 0.00216 0.12 0.2235 0.9786 1200092 ChemDiv2_004102 CCOC(=O)CSC1=C(C#N)C(CC(=O)N1)c2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K11 compound treatment 0.204 0.0192 0.59 0.17 0.00116 0.07 0.4654 0.7823 1311236 ChemDiv2_004103 CSc1nc2ccccc2c(=O)n1CC3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K12 compound treatment 0.121 -0.0638 -1.96 0.1 -0.0688 -3.98 -4.1986 -0.947 1677229 ChemDiv2_004104 CCCCN(C)Cc1c(O)ccc2c(cc(=O)oc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K13 compound treatment 0.167 -0.0178 -0.55 0.156 -0.0128 -0.74 -0.911 -0.9888 1285445 ChemDiv2_004105 CC(C)N1CCN(CC1)C(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K14 compound treatment 0.183 -0.00178 -0.05 0.167 -0.00184 -0.11 -0.1138 -0.9526 1140828 ChemDiv2_004106 O=C1CC(c2ccccc2)n3ncnc3N1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K15 compound treatment 0.188 0.00322 0.1 0.148 -0.0208 -1.2 -0.7811 -0.6468 1523696 ChemDiv2_004107 CCCn1c(NC(=O)C2CCCCC2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K16 compound treatment 0.185 2.19E-4 0.01 0.162 -0.00684 -0.4 -0.2746 -0.695 1720633 ChemDiv2_004108 CCCOc1cccc(c1)c2nc3ccccc3c(=O)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K17 compound treatment 0.175 -0.00978 -0.3 0.159 -0.00984 -0.57 -0.6145 -0.9558 1985587 ChemDiv2_004109 Cc1ccc(cc1)S(=O)(=O)CCc2nc3ccccc3n2CC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K18 compound treatment 0.176 -0.00878 -0.27 0.153 -0.0158 -0.91 -0.8379 -0.8784 1985588 ChemDiv2_004110 CCN(CC)CCSc1nc2ccccc2c(=O)n1c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K19 compound treatment 0.175 -0.00978 -0.3 0.151 -0.0178 -1.03 -0.9413 -0.8769 1422263 ChemDiv2_004111 Cc1[nH]c2cc(C)ccc2c1C(=O)CNc3nccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K20 compound treatment 0.172 -0.0128 -0.39 0.169 1.61E-4 0.01 -0.2714 -0.6902 1507069 ChemDiv2_004112 Cc1n[nH]c(=O)nc1NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K21 compound treatment 0.171 -0.0138 -0.42 0.159 -0.00984 -0.57 -0.7015 -0.9896 1295730 ChemDiv2_004113 Oc1ccc(NC(=O)CC2SC(=O)NC2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K22 compound treatment 0.199 0.0142 0.44 0.176 0.00716 0.41 0.6017 0.9996 1414391 ChemDiv2_004114 CCCCS(=O)c1sc2nc3CCCCc3cc2c1N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K23 mock treatment 0.183 -0.00178 -0.05 0.166 -0.00284 -0.16 -0.1547 -0.8947 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 K24 mock treatment 0.187 0.00222 0.07 0.177 0.00816 0.47 0.3816 0.8011 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L01 compound treatment 0.192 0.00722 0.22 0.178 0.00916 0.53 0.5312 0.9256 1585607 ChemDiv2_004115 CC(=O)n1c2C(=O)CCCc2c3cc(C)ccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L02 compound treatment 0.213 0.0282 0.87 0.208 0.0392 2.26 2.2131 0.9135 1985589 ChemDiv2_004116 COC(=O)c1ccc(C)c(NC(=O)c2ccc(cc2)C3SCC(=O)N3Cc4ccccc4)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L03 compound treatment 0.193 0.00822 0.25 0.17 0.00116 0.07 0.2262 0.8648 1647651 ChemDiv2_004117 CC(C)CC(=O)Nc1cc(ccc1C)c2nc3ncccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L04 compound treatment 0.187 0.00222 0.07 0.168 -8.39E-4 -0.05 0.014 0.1672 1985590 ChemDiv2_004118 OC(=O)C1CC=C(Cl)CC1C(=O)NCC2OCCc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L05 compound treatment 0.174 -0.0108 -0.33 0.161 -0.00784 -0.45 -0.5546 -0.9883 1507006 ChemDiv2_004119 CSc1nc(SC)c2c3CCN(C)Cc3sc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L06 compound treatment 0.184 -7.81E-4 -0.02 0.165 -0.00384 -0.22 -0.1738 -0.7792 1781197 ChemDiv2_004120 O=C1C2ON(C(C2C(=O)N1Cc3ccccc3)c4ccco4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L07 compound treatment 0.196 0.0112 0.35 0.184 0.0152 0.88 0.8632 0.9171 1332115 ChemDiv2_004121 CC(C)(C)C1CCc2c(C(=O)N3CCCC3)c(NC(=O)c4ccco4)sc2C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L08 compound treatment 0.246 0.0612 1.88 0.221 0.0522 3.01 3.4617 0.9744 1985591 ChemDiv2_004122 Fc1cccc2C3C=CCC3C(Nc12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L09 compound treatment 0.187 0.00222 0.07 0.168 -8.39E-4 -0.05 0.014 0.1672 1985592 ChemDiv2_004123 CCCCc1nnc(SCC(=O)Nc2ncccn2)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L10 compound treatment 0.181 -0.00378 -0.12 0.171 0.00216 0.12 0.006 0.0354 1469291 ChemDiv2_004124 OC(=O)Cn1c(SC2CCCCC2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L11 compound treatment 0.186 0.00122 0.04 0.184 0.0152 0.88 0.6457 0.7367 1316454 ChemDiv2_004125 COc1ccc2c(CCN)c[nH]c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L12 compound treatment 0.194 0.00922 0.28 0.175 0.00616 0.36 0.4521 0.9937 1213639 ChemDiv2_004126 OCCN1CCN(CC1)c2ncnc3ccc(Br)cc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L13 compound treatment 0.179 -0.00578 -0.18 0.156 -0.0128 -0.74 -0.6501 -0.8525 1257376 ChemDiv2_004127 CNc1nc2n(C)c(=O)n(C)c(=O)c2n1CC(O)COc3ccccc3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L14 compound treatment 0.176 -0.00878 -0.27 0.164 -0.00484 -0.28 -0.3886 -0.9999 1360890 ChemDiv2_004128 CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L15 compound treatment 0.197 0.0122 0.38 0.18 0.0112 0.64 0.7216 0.967 1985593 ChemDiv2_004129 Cc1cc(C)nc(SCc2n[nH]c(=S)o2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L16 compound treatment 0.191 0.00622 0.19 0.159 -0.00984 -0.57 -0.2666 -0.4446 1985594 ChemDiv2_004130 Clc1ccc(CC(=O)Nc2nc[nH]n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L17 compound treatment 0.173 -0.0118 -0.36 0.161 -0.00784 -0.45 -0.5764 -0.9939 1665366 ChemDiv2_004131 Cc1cccc(Cn2c(SCC=C)nc3n(C)c(=O)n(C)c(=O)c23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L18 compound treatment 0.138 -0.0468 -1.44 0.133 -0.0358 -2.07 -2.4811 -0.9842 1985595 ChemDiv2_004132 CCCC(=O)Nc1nc2NC(=CC(c3ccccc3)n2n1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L19 compound treatment 0.189 0.00422 0.13 0.175 0.00616 0.36 0.3434 0.9065 1656195 ChemDiv2_004133 CC(C)Nc1nc(NC(C)C)nc(OCC=C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L20 compound treatment 0.168 -0.0168 -0.52 0.138 -0.0308 -1.78 -1.6245 -0.876 1985596 ChemDiv2_004134 OC(Cn1c(=N)n(CC=C)c2ccccc12)c3cccc(Br)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L21 compound treatment 0.13 -0.0548 -1.68 0.136 -0.0328 -1.9 -2.5325 -0.9983 1329450 ChemDiv2_004135 COc1cc(cc(OC)c1OC)C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L22 compound treatment 0.197 0.0122 0.38 0.157 -0.0118 -0.68 -0.2178 -0.2791 1426441 ChemDiv2_004136 COC(=O)c1ccc(cc1)C(Nc2ccccn2)c3ccc4ccc(C)nc4c3O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L23 mock treatment 0.196 0.0112 0.35 0.177 0.00816 0.47 0.5773 0.9882 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 L24 mock treatment 0.188 0.00322 0.1 0.177 0.00816 0.47 0.4033 0.8373 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M01 compound treatment 0.128 -0.0568 -1.75 0.129 -0.0398 -2.3 -2.8619 -0.9907 1787236 ChemDiv2_004137 Cn1c(NCc2cc(Cl)ccc2O)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M02 compound treatment 0.193 0.00822 0.25 0.16 -0.00884 -0.51 -0.1823 -0.3199 1985597 ChemDiv2_004138 CC(=C)Cn1c(SCC=C)nc2ccccc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M03 compound treatment 0.188 0.00322 0.1 0.161 -0.00784 -0.45 -0.2502 -0.5398 1246133 ChemDiv2_004139 CCC(CO)Nc1nc(C)nc2sc3CCCc3c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M04 compound treatment 0.187 0.00222 0.07 0.151 -0.0178 -1.03 -0.6803 -0.6588 1985598 ChemDiv2_004140 COC(=O)CNc1nc(nc2ccccc12)c3ccncc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M05 compound treatment 0.163 -0.0218 -0.67 0.138 -0.0308 -1.78 -1.7332 -0.9108 1659336 ChemDiv2_004141 CCOc1cc(cc(=O)c2c(C)oc(C)c12)c3ccc(O)c(O)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M06 compound treatment 0.184 -7.81E-4 -0.02 0.165 -0.00384 -0.22 -0.1738 -0.7792 1521556 ChemDiv2_004142 COc1ccc(OCC(O)Cn2c(nc3n(C)c(=O)n(C)c(=O)c23)N(C)C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M07 compound treatment 0.188 0.00322 0.1 0.168 -8.39E-4 -0.05 0.0357 0.3243 1852545 ChemDiv2_004143 CC1=C(C(C2=C(CCCC2=O)N1)c3ccc(F)cc3)C(=O)Nc4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M08 compound treatment 0.189 0.00422 0.13 0.168 -8.39E-4 -0.05 0.0575 0.4151 1711439 ChemDiv2_004144 Cn1c(NCc2ccccc2)nc3n(C)c(=O)n(C)c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M09 compound treatment 0.185 2.19E-4 0.01 0.166 -0.00284 -0.16 -0.1112 -0.6775 1941082 ChemDiv2_004145 Nc1cc(O)nc(SCc2ccccc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M10 compound treatment 0.236 0.0512 1.58 0.212 0.0432 2.49 2.8766 0.9755 1873332 ChemDiv2_004146 Nc1c(sc2[nH]c(=O)c(cc12)C(=O)O)C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M11 compound treatment 0.184 -7.81E-4 -0.02 0.161 -0.00784 -0.45 -0.3371 -0.7436 1357607 ChemDiv2_004147 CCSc1nc2ccccc2c(=O)n1CC3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M12 compound treatment 0.179 -0.00578 -0.18 0.155 -0.0138 -0.8 -0.6909 -0.8438 1283051 ChemDiv2_004148 CCN1CCN(Cc2c(O)ccc3c(=O)c(coc23)c4ccccc4Cl)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M13 compound treatment 0.173 -0.0118 -0.36 0.158 -0.0108 -0.63 -0.6989 -0.9662 1199270 ChemDiv2_004149 CC(C)CC(=O)N1CCN(CC2CCC=CC2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M14 compound treatment 0.182 -0.00278 -0.09 0.169 1.61E-4 0.01 -0.0539 -0.6264 1985599 ChemDiv2_004150 OCC(O)Cn1c(SCCSc2nc3ccccc3n2CC(O)CO)nc4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M15 compound treatment 0.17 -0.0148 -0.45 0.153 -0.0158 -0.91 -0.9683 -0.9479 1562625 ChemDiv2_004151 NC(=O)COc1ccc(Nc2nnc(c3ccccc3)c4ccccc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M16 compound treatment 0.178 -0.00678 -0.21 0.156 -0.0128 -0.74 -0.6718 -0.8721 1274097 ChemDiv2_004152 CC(C)CCN1C(=O)c2ccc(cc2C1=O)c3nc4ccccc4c(=O)o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M17 compound treatment 0.177 -0.00778 -0.24 0.165 -0.00384 -0.22 -0.326 -0.9993 1488203 ChemDiv2_004153 CC(=O)Nc1nnc(SCC(=O)c2ccccc2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M18 compound treatment 0.203 0.0182 0.56 0.195 0.0262 1.51 1.4647 0.9088 1209322 ChemDiv2_004154 CN(C)Cc1c(O)ccc2cc(c3nc4ccccc4s3)c(=O)oc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M19 compound treatment 0.186 0.00122 0.04 0.155 -0.0138 -0.8 -0.5387 -0.6732 1247196 ChemDiv2_004155 COc1ccc2n(C)c(C)c(C(=O)CNc3nccs3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M20 compound treatment 0.181 -0.00378 -0.12 0.166 -0.00284 -0.16 -0.1982 -0.9858 1434210 ChemDiv2_004156 CN(C)Cc1c(C)nc2ccccc2c1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M21 compound treatment 0.179 -0.00578 -0.18 0.161 -0.00784 -0.45 -0.4459 -0.9166 1985600 ChemDiv2_004157 CCN(CC)Cc1nc2-c3ccccc3CC4(CCCC4)c2c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M22 compound treatment 0.192 0.00722 0.22 0.149 -0.0198 -1.15 -0.6533 -0.5597 1602483 ChemDiv2_004158 Nc1c(sc2nc3CCCCc3cc12)S(=O)Cc4ccc(Cl)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M23 mock treatment 0.186 0.00122 0.04 0.158 -0.0108 -0.63 -0.4162 -0.6636 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 M24 mock treatment 0.192 0.00722 0.22 0.184 0.0152 0.88 0.7762 0.8592 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N01 compound treatment 0.186 0.00122 0.04 0.182 0.0132 0.76 0.564 0.7411 1407265 ChemDiv2_004159 Cc1ccc2n(CC(O)CNc3ccccc3)c4C(=O)CCCc4c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N02 compound treatment 0.185 2.19E-4 0.01 0.155 -0.0138 -0.8 -0.5604 -0.7011 1658265 ChemDiv2_004160 OCCN1C(C(=C(O)C1=O)C(=O)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N03 compound treatment 0.223 0.0382 1.18 0.206 0.0372 2.15 2.3489 0.9598 1985601 ChemDiv2_004161 COC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c3ccc(OC)cc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N04 compound treatment 0.18 -0.00478 -0.15 0.166 -0.00284 -0.16 -0.2199 -0.9985 1582646 ChemDiv2_004162 Cc1cc(C)nc(SCc2nc3ccccc3c(=O)n2c4ccccc4)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N05 compound treatment 0.147 -0.0378 -1.16 0.145 -0.0238 -1.38 -1.7952 -0.9964 1985602 ChemDiv2_004163 Cc1cc(NCc2ccccc2)nc(NCc3ccccc3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N06 compound treatment 0.107 -0.0778 -2.39 0.091 -0.0778 -4.5 -4.8706 -0.9564 1592562 ChemDiv2_004164 COc1ccc(cc1O)C2C3C(ON2c4ccccc4)C(=O)N(Cc5ccccc5)C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N07 compound treatment 0.164 -0.0208 -0.64 0.151 -0.0178 -1.03 -1.1805 -0.9736 1125067 ChemDiv2_004165 Cc1cc(NCc2ccccc2)c3ccccc3n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N08 compound treatment 0.181 -0.00378 -0.12 0.167 -0.00184 -0.11 -0.1573 -0.999 1985603 ChemDiv2_004166 CSc1nnc(c2ccccc2N)c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N09 compound treatment 0.187 0.00222 0.07 0.173 0.00416 0.24 0.2182 0.8733 1243491 ChemDiv2_004167 CCCn1c2ccccc2c3nnc(SC(CC)C(=O)Nc4cc(C)on4)nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N10 compound treatment 0.183 -0.00178 -0.05 0.161 -0.00784 -0.45 -0.3589 -0.7869 1391940 ChemDiv2_004168 Cc1ccc(Nc2nnc(C)c(=O)[nH]2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N11 compound treatment 0.19 0.00522 0.16 0.169 1.61E-4 0.01 0.1201 0.7469 1282668 ChemDiv2_004169 CN(C)c1ccnc2sc3c(=O)n(cnc3c12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N12 compound treatment 0.18 -0.00478 -0.15 0.163 -0.00584 -0.34 -0.3424 -0.9308 1376108 ChemDiv2_004170 CCC(Oc1ccc2c(c1)oc(=O)c3ccccc32)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N13 compound treatment 0.189 0.00422 0.13 0.164 -0.00484 -0.28 -0.1059 -0.3436 1469143 ChemDiv2_004171 CCCn1c(NC)nc2n(C)c(=O)n(C)c(=O)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N14 compound treatment 0.171 -0.0138 -0.42 0.152 -0.0168 -0.97 -0.9874 -0.9307 1444014 ChemDiv2_004172 COC(=O)Oc1ccc2c(=O)c(Oc3cccc(C)c3)coc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N15 compound treatment 0.211 0.0262 0.81 0.213 0.0442 2.55 2.3738 0.8874 1985604 ChemDiv2_004173 S=c1[nH]nc(CSc2nc3ccccc3s2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N16 compound treatment 0.184 -7.81E-4 -0.02 0.164 -0.00484 -0.28 -0.2146 -0.7651 1985605 ChemDiv2_004174 COc1ccc(CC(=O)Nc2nc[nH]n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N17 compound treatment 0.154 -0.0308 -0.95 0.128 -0.0408 -2.36 -2.3373 -0.9196 1788896 ChemDiv2_004175 CSc1ccc(cc1)C2Nc3ccc4ncccc4c3C5=C2C(=O)CCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N18 compound treatment 0.076 -0.109 -3.35 0.084 -0.0848 -4.9 -5.8306 -0.9827 1985606 ChemDiv2_004176 O=C(Nc1nc2NC(=CC(c3ccccc3)n2n1)c4ccccc4)c5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N19 compound treatment 0.193 0.00822 0.25 0.166 -0.00284 -0.16 0.0628 0.2084 1490286 ChemDiv2_004177 CCCCc1nc2sc3c(=O)[nH]cnc3c2c4CCCCc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N20 compound treatment 0.188 0.00322 0.1 0.165 -0.00384 -0.22 -0.0868 -0.3574 1985607 ChemDiv2_004178 Cn1c(=O)n(C)c2cn(C3CCCCC3)c(c4ccccc4)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N21 compound treatment 0.162 -0.0228 -0.7 0.147 -0.0218 -1.26 -1.3874 -0.9615 1123686 ChemDiv2_004179 O=C(Oc1cccc(Nc2ncnc3ccccc23)c1)c4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N22 compound treatment 0.184 -7.81E-4 -0.02 0.166 -0.00284 -0.16 -0.1329 -0.8022 1535427 ChemDiv2_004180 C=CCSc1nnc-2c(OC3(CCCC3)Nc4ccccc42)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N23 mock treatment 0.192 0.00722 0.22 0.161 -0.00784 -0.45 -0.1632 -0.3236 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 N24 mock treatment 0.127 -0.0578 -1.78 0.166 -0.00284 -0.16 -1.3725 -0.7691 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O01 compound treatment 0.181 -0.00378 -0.12 0.156 -0.0128 -0.74 -0.6066 -0.8081 1787241 ChemDiv2_004181 CC(Nc1nc2ccccc2n1C)c3cc(Cl)ccc3O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O02 compound treatment 0.191 0.00622 0.19 0.167 -0.00184 -0.11 0.0601 0.2749 1939173 ChemDiv2_004182 CSc1nc(C)cc(n1)n2ccc(=O)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O03 compound treatment 0.183 -0.00178 -0.05 0.164 -0.00484 -0.28 -0.2364 -0.8299 1315048 ChemDiv2_004183 OCCNC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2CC=C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O04 compound treatment 0.191 0.00622 0.19 0.167 -0.00184 -0.11 0.0601 0.2749 1985608 ChemDiv2_004184 COC(=O)c1ccc(Oc2nc(nc3ccccc23)c4cccnc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O05 compound treatment 0.187 0.00222 0.07 0.165 -0.00384 -0.22 -0.1085 -0.4678 1308020 ChemDiv2_004185 COc1ccc(cc1)c2cc(=O)c3ccccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O06 compound treatment 0.188 0.00322 0.1 0.163 -0.00584 -0.34 -0.1685 -0.4793 1405685 ChemDiv2_004186 Cn1c(=O)n(C)c2[nH]c(=N)c(nc2c1=O)c3nnc4CCCCCn34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O07 compound treatment 0.194 0.00922 0.28 0.168 -8.39E-4 -0.05 0.1662 0.5779 1423988 ChemDiv2_004187 CC1=C(C(C2=C(CCCC2=O)N1)c3cccs3)C(=O)Nc4cccc(F)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O08 compound treatment 0.199 0.0142 0.44 0.163 -0.00584 -0.34 0.0707 0.1281 1939615 ChemDiv2_004188 CCN(CC)c1nc(C)cc(COC)c1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O09 compound treatment 0.175 -0.00978 -0.3 0.172 0.00316 0.18 -0.0836 -0.2376 1228828 ChemDiv2_004189 O=C(Oc1ccc2oc(=O)sc2c1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O10 compound treatment 0.187 0.00222 0.07 0.162 -0.00684 -0.4 -0.2311 -0.5764 1329682 ChemDiv2_004190 NC(=O)CSC1=C(C#N)C(C2=C(CCCC2=O)N1)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O11 compound treatment 0.182 -0.00278 -0.09 0.16 -0.00884 -0.51 -0.4215 -0.8142 1985609 ChemDiv2_004191 CCn1c(SC)nc2ccccc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O12 compound treatment 0.186 0.00122 0.04 0.163 -0.00584 -0.34 -0.212 -0.6247 1593808 ChemDiv2_004192 Brc1ccc2ncnc(N3CCOCC3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O13 compound treatment 0.174 -0.0108 -0.33 0.163 -0.00584 -0.34 -0.4729 -1.0 1281647 ChemDiv2_004193 CCNc1ccccc1c2nc3ccccc3[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O14 compound treatment 0.169 -0.0158 -0.49 0.159 -0.00984 -0.57 -0.745 -0.9969 1432392 ChemDiv2_004194 CCn1c(SCc2nc3ccccc3[nH]2)nc4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O15 compound treatment 0.202 0.0172 0.53 0.171 0.00216 0.12 0.4627 0.8505 1985610 ChemDiv2_004195 Cc1ccccc1OCCCC(=O)Nc2nc3ccccc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O16 compound treatment 0.187 0.00222 0.07 0.162 -0.00684 -0.4 -0.2311 -0.5764 1985611 ChemDiv2_004196 COc1ccccc1OCC(=O)Nc2ccc(cc2)c3nnc(o3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O17 compound treatment 0.194 0.00922 0.28 0.167 -0.00184 -0.11 0.1254 0.4141 1933665 ChemDiv2_004197 Cc1cc(O)nc(NCc2ccccc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O18 compound treatment 0.179 -0.00578 -0.18 0.163 -0.00584 -0.34 -0.3642 -0.9553 1288061 ChemDiv2_004198 CCc1cc2c(=O)c(c3nc4ccccc4[nH]3)c(C)oc2cc1OC(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O19 compound treatment 0.188 0.00322 0.1 0.165 -0.00384 -0.22 -0.0868 -0.3574 1985612 ChemDiv2_004199 CSc1nc2sc3COC(Cc3c2c(=O)n1c4ccccc4)C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O20 compound treatment 0.171 -0.0138 -0.42 0.158 -0.0108 -0.63 -0.7424 -0.982 1985613 ChemDiv2_004200 C=CCNc1ncnc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O21 compound treatment 0.19 0.00522 0.16 0.168 -8.39E-4 -0.05 0.0792 0.4726 1366272 ChemDiv2_004201 Cc1c(NC(=O)c2ccc3OCCOc3c2)cccc1c4nc5ncccc5o4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O22 compound treatment 0.189 0.00422 0.13 0.169 1.61E-4 0.01 0.0983 0.7559 1529850 ChemDiv2_004202 O=C1CCCCC1Sc2nc3ccccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O23 mock treatment 0.143 -0.0418 -1.28 0.171 0.00216 0.12 -0.8203 -0.6354 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 O24 mock treatment 0.176 -0.00878 -0.27 0.19 0.0212 1.22 0.6733 0.5379 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P01 compound treatment 0.211 0.0262 0.81 0.199 0.0302 1.74 1.802 0.9387 1304053 ChemDiv2_004203 CC(C)NCC(O)Cn1c2C(=O)CCCc2c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P02 compound treatment 0.191 0.00622 0.19 0.179 0.0102 0.59 0.5502 0.8914 1138265 ChemDiv2_004204 COc1ccccc1C2N(CC(C)O)C(=O)C(=C2C(=O)c3ccccc3)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P03 compound treatment 0.189 0.00422 0.13 0.191 0.0222 1.28 0.9969 0.7748 1238501 ChemDiv2_004205 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)C3CN(C(=O)C3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P04 compound treatment 0.185 2.19E-4 0.01 0.187 0.0182 1.05 0.7465 0.7116 1985614 ChemDiv2_004206 CCOC(=O)N1CCN(CC1)C(=O)CSc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P05 compound treatment 0.198 0.0132 0.41 0.192 0.0232 1.34 1.2334 0.8822 1932623 ChemDiv2_004207 CC(=O)N1c2ccccc2C(=CC1(C)C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P06 compound treatment 0.199 0.0142 0.44 0.18 0.0112 0.64 0.7651 0.9821 1661966 ChemDiv2_004208 Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)nc(C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P07 compound treatment 0.191 0.00622 0.19 0.181 0.0122 0.7 0.6319 0.868 1168548 ChemDiv2_004209 Cc1cc(C)c(NC(=O)C2COc3ccccc3O2)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P08 compound treatment 0.184 -7.81E-4 -0.02 0.184 0.0152 0.88 0.6022 0.6874 1248403 ChemDiv2_004210 Brc1ccc(cc1)N2CC(CC2=O)C(=O)NCc3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P09 compound treatment 0.197 0.0122 0.38 0.189 0.0202 1.16 1.0891 0.8901 1137306 ChemDiv2_004211 CCCc1nc(NC(=O)C)c(C#N)c(c1CC)c2ccccc2OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P10 compound treatment 0.201 0.0162 0.5 0.184 0.0152 0.88 0.9719 0.9644 1985615 ChemDiv2_004212 CCOC(=O)C(C)Sc1ncnc2sc3CCCCc3c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P11 compound treatment 0.164 -0.0208 -0.64 0.147 -0.0218 -1.26 -1.3439 -0.9504 1419811 ChemDiv2_004213 COc1cc(ccc1O)C2N(C(=O)c3[nH]nc(c23)c4ccc(F)cc4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P12 compound treatment 0.188 0.00322 0.1 0.174 0.00516 0.3 0.2808 0.8939 1622871 ChemDiv2_004214 CCCOC(=O)COc1ccc2c(=O)c(coc2c1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P13 compound treatment 0.192 0.00722 0.22 0.173 0.00416 0.24 0.3269 0.9992 1182479 ChemDiv2_004215 CCOC(=O)c1c(C)oc2c1c(C(N3CCN(C)CC3)c4ccccn4)c(O)c5ccccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P14 compound treatment 0.222 0.0372 1.14 0.204 0.0352 2.03 2.2454 0.9632 1985616 ChemDiv2_004216 CSc1nnc(c2ccco2)c(n1)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P15 compound treatment 0.199 0.0142 0.44 0.182 0.0132 0.76 0.8467 0.9655 1690069 ChemDiv2_004217 CC1=C(C(c2ccccc2)c3c(N1)[nH]c(=O)[nH]c3=O)C(=O)OCC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P16 compound treatment 0.187 0.00222 0.07 0.161 -0.00784 -0.45 -0.2719 -0.5938 1184251 ChemDiv2_004218 O=C(CCc1ccccc1)N2CCN(Cc3ccc4OCOc4c3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P17 compound treatment 0.189 0.00422 0.13 0.177 0.00816 0.47 0.4251 0.8694 1788897 ChemDiv2_004219 COc1ccc(OC)c(c1)C2Nc3ccc4ncccc4c3C5=C2C(=O)CCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P18 compound treatment 0.185 2.19E-4 0.01 0.167 -0.00184 -0.11 -0.0703 -0.661 1570805 ChemDiv2_004220 C(CN1CCOCC1)Nc2ncnc3scc(c4ccccc4)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P19 compound treatment 0.186 0.00122 0.04 0.173 0.00416 0.24 0.1965 0.8076 1985617 ChemDiv2_004221 CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)OC)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P20 compound treatment 0.171 -0.0138 -0.42 0.164 -0.00484 -0.28 -0.4973 -0.9796 1985618 ChemDiv2_004222 Cc1n(Cc2ccccc2)c(C)c3c(C)nnc(C)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P21 compound treatment 0.195 0.0102 0.31 0.195 0.0262 1.51 1.2907 0.8363 1263507 ChemDiv2_004223 Cc1cccc(c1)N2C(=O)C3ON(C(C3C2=O)c4ccco4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P22 compound treatment 0.19 0.00522 0.16 0.172 0.00316 0.18 0.2426 0.9979 1985619 ChemDiv2_004224 CSc1nnc-2c(OC(N(C(=O)c3ccccc3)c4ccccc42)c5ccco5)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P23 mock treatment 0.175 -0.00978 -0.3 0.193 0.0242 1.4 0.7741 0.5422 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1380 P24 mock treatment 0.196 0.0112 0.35 0.169 1.61E-4 0.01 0.2506 0.7259 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A01 compound treatment 0.221 0.00959 0.3 0.222 0.0346 2.0 1.6236 0.8027 1985620 ChemDiv2_004225 Nc1ccccc1c2nnc(SCc3ccccc3)nc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A02 compound treatment 0.248 0.0366 1.13 0.197 0.00965 0.56 1.1897 0.9474 1259237 ChemDiv2_004226 CCOC(=O)c1cnc2ccc(C)cc2c1NCCO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A03 compound treatment 0.248 0.0366 1.13 0.206 0.0186 1.08 1.5573 0.9998 1985621 ChemDiv2_004227 CSc1nc(C)cc(OCCNS(=O)(=O)c2ccc(C)cc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A04 compound treatment 0.244 0.0326 1.0 0.227 0.0396 2.29 2.328 0.9313 1985622 ChemDiv2_004228 COc1ccc(CCNC(=O)CSc2nc(O)cc(=O)[nH]2)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A05 compound treatment 0.239 0.0276 0.85 0.228 0.0406 2.35 2.2601 0.9054 1871144 ChemDiv2_004229 O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3C2c4ccccc4)c5ccccc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A06 compound treatment 0.24 0.0286 0.88 0.204 0.0166 0.96 1.3016 0.999 1571414 ChemDiv2_004230 Cc1ccc(cc1)C2C3=C(CCCC3=O)Nc4c2c(=O)n(C)c(=O)n4C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A07 compound treatment 0.191 -0.0204 -0.63 0.18 -0.00735 -0.42 -0.7442 -0.9819 1563905 ChemDiv2_004231 C(N1CCN(Cc2ccccc2)CC1)c3c[nH]c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A08 compound treatment 0.221 0.00959 0.3 0.206 0.0186 1.08 0.9701 0.8688 1985623 ChemDiv2_004232 Cc1nnc(Nc2ccc(CC(=O)N)cc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A09 compound treatment 0.196 -0.0154 -0.47 0.188 6.45E-4 0.04 -0.3087 -0.6495 1985624 ChemDiv2_004233 CCC(C)Nc1nc(nc2ccccc12)c3ccccc3O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A10 compound treatment 0.225 0.0136 0.42 0.199 0.0116 0.67 0.7712 0.9738 1382446 ChemDiv2_004234 COC(=O)Cn1c2ccccc2c3nc4ccccc4nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A11 compound treatment 0.222 0.0106 0.33 0.216 0.0286 1.65 1.4003 0.8304 1985625 ChemDiv2_004235 CC(=O)Oc1ccc2nc(oc(=O)c2c1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A12 compound treatment 0.24 0.0286 0.88 0.217 0.0296 1.71 1.8326 0.952 1985626 ChemDiv2_004236 OCn1nnc2ccccc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A13 compound treatment 0.217 0.00559 0.17 0.196 0.00865 0.5 0.4747 0.8989 1699438 ChemDiv2_004237 Cc1sc2nc3c4ccccc4c(NCc5ccco5)nn3c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A14 compound treatment 0.224 0.0126 0.39 0.197 0.00965 0.56 0.6678 0.9842 1985627 ChemDiv2_004238 CC(C)(C)OC(=O)C1C(/C=C/c2ccccc2)C(C(=O)OC(C)(C)C)C(C)(O)CC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A15 compound treatment 0.206 -0.00541 -0.17 0.211 0.0236 1.37 0.8482 0.6165 1059825 ChemDiv2_004239 CC1(NCCc2c1[nH]c3ccccc23)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A16 compound treatment 0.233 0.0216 0.66 0.199 0.0116 0.67 0.9452 1.0 1985628 ChemDiv2_004240 Oc1nc(O)nc(Nc2nc(=O)c3ccccc3s2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A17 compound treatment 0.226 0.0146 0.45 0.18 -0.00735 -0.42 0.017 0.0275 1985629 ChemDiv2_004241 CCOC(=O)c1c(NC(=O)c2c(Br)cnn2C)c(C#N)nn1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A18 compound treatment 0.205 -0.00641 -0.2 0.198 0.0106 0.61 0.2955 0.4576 1197817 ChemDiv2_004242 COc1ccc(OC)c(c1)c2nc(NC(=O)C)c3c(=O)oc4ccccc4c3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A19 compound treatment 0.227 0.0156 0.48 0.179 -0.00835 -0.48 -0.0021 -0.0031 1985630 ChemDiv2_004243 CC(C)C(Nc1ncnc2sc3CCCc3c12)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A20 compound treatment 0.238 0.0266 0.82 0.237 0.0496 2.87 2.6059 0.8739 1985631 ChemDiv2_004244 COc1ccc(cc1)N2CCN(CC2)c3nc(NCCc4ccc(OC)c(OC)c4)nc(OC)n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A21 compound treatment 0.221 0.00959 0.3 0.22 0.0326 1.89 1.5419 0.8079 1985632 ChemDiv2_004245 CCOC(=O)c1ccc(cc1)N2Cc3ccccc3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A22 compound treatment 0.141 -0.0704 -2.17 0.157 -0.0304 -1.75 -2.7709 -0.9945 1985633 ChemDiv2_004246 CCC1C(=O)NC(=NC1=O)SCC(=O)Nc2ccc(cc2)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A23 mock treatment 0.24 0.0286 0.88 0.213 0.0256 1.48 1.6692 0.969 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 A24 mock treatment 0.222 0.0106 0.33 0.246 0.0586 3.39 2.6256 0.7716 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B01 compound treatment 0.246 0.0346 1.06 0.224 0.0366 2.12 2.249 0.9494 1985634 ChemDiv2_004247 Cc1ccc(cc1S(=O)(=O)N)c2nn(C)c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B02 compound treatment 0.184 -0.0274 -0.84 0.177 -0.0104 -0.6 -1.0189 -0.9859 1985635 ChemDiv2_004248 COc1ccc(CCNCC(O)Cn2c3C(=O)N(C)CCc3c4ccccc24)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B03 compound treatment 0.213 0.00159 0.05 0.199 0.0116 0.67 0.5103 0.7566 1985636 ChemDiv2_004249 CCc1nnc(NS(=O)(=O)c2ccc(cc2)N3C(=O)C4CC=C(Cl)CC4C3=O)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B04 compound treatment 0.214 0.00259 0.08 0.191 0.00365 0.21 0.2053 0.9118 1871770 ChemDiv2_004250 CCN(C(=O)COc1ccccc1)c2nnc(s2)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B05 compound treatment 0.244 0.0326 1.0 0.216 0.0286 1.65 1.8787 0.9712 1850728 ChemDiv2_004251 OC(=O)c1ccc(NC(=O)CSc2nnc(c3ccco3)c(n2)c4ccco4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B06 compound treatment 0.202 -0.00941 -0.29 0.196 0.00865 0.5 0.1485 0.2574 1985637 ChemDiv2_004252 CCC(Sc1nc(C)cc(C)n1)C(=O)NC(C)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B07 compound treatment 0.204 -0.00741 -0.23 0.19 0.00265 0.15 -0.053 -0.1933 1985638 ChemDiv2_004253 Cc1ccc(OCC(=O)Nc2cccc(c2)c3nc4ccccc4c(=O)o3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B08 compound treatment 0.21 -0.00141 -0.04 0.194 0.00665 0.38 0.2408 0.6235 1985639 ChemDiv2_004254 CCCN1C(=O)c2ccc(cc2C1=O)c3nc4ccccc4c(=O)o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B09 compound treatment 0.206 -0.00541 -0.17 0.206 0.0186 1.08 0.6439 0.5909 1985640 ChemDiv2_004255 O=C(Cn1c(=O)sc2ccccc12)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B10 compound treatment 0.2 -0.0114 -0.35 0.194 0.00665 0.38 0.0234 0.0449 1488526 ChemDiv2_004256 O=C(CNC(=O)c1ccco1)OCN2C(=O)c3ccccc3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B11 compound treatment 0.22 0.00859 0.26 0.204 0.0166 0.96 0.8667 0.8692 1985641 ChemDiv2_004257 CC(C)C1Cc2c(CO1)sc3nc(SCC(=O)O)n(c4ccccc4)c(=O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B12 compound treatment 0.212 5.94E-4 0.02 0.19 0.00265 0.15 0.1209 0.786 1985642 ChemDiv2_004258 NC(=O)C1CCN(CC1)C(=O)CSc2ccccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B13 compound treatment 0.213 0.00159 0.05 0.2 0.0126 0.73 0.5511 0.7529 1272574 ChemDiv2_004259 Cc1cccc(c1)c2nc(O)c3ccccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B14 compound treatment 0.186 -0.0254 -0.78 0.193 0.00565 0.33 -0.3219 -0.3802 1192614 ChemDiv2_004260 CCN(CC)CCNc1nc(CC)c2COC(C)(C)Cc2c1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B15 compound treatment 0.211 -4.06E-4 -0.01 0.202 0.0146 0.85 0.5893 0.6966 1985643 ChemDiv2_004261 COc1cccc(OC)c1C(=O)Nc2nnc(s2)C3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B16 compound treatment 0.229 0.0176 0.54 0.192 0.00465 0.27 0.5723 0.9476 1985644 ChemDiv2_004262 COc1ccccc1c2nc3ccccc3c(=O)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B17 compound treatment 0.207 -0.00441 -0.14 0.194 0.00665 0.38 0.1756 0.4314 1985645 ChemDiv2_004263 O=C(N1CCN(CC1)c2ccccc2)c3cc(=O)n4c5ccccc5nc4s3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B18 compound treatment 0.177 -0.0344 -1.06 0.175 -0.0124 -0.71 -1.2528 -0.9816 1322124 ChemDiv2_004264 COc1cc(cc(OC)c1OC)C2Nc3ccccc3-c4nc5ccccc5n24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B19 compound treatment 0.204 -0.00741 -0.23 0.197 0.00965 0.56 0.2329 0.3869 1209891 ChemDiv2_004265 CN(C1CCN(C)CC1)c2ncnc3ccc(Br)cc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B20 compound treatment 0.212 5.94E-4 0.02 0.191 0.00365 0.21 0.1618 0.7656 1323471 ChemDiv2_004266 CCc1ccccc1Nc2nc(=O)[nH]nc2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B21 compound treatment 0.223 0.0116 0.36 0.195 0.00765 0.44 0.5644 0.9944 1985646 ChemDiv2_004267 O=C(Nc1ccccc1)c2cc[nH]n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B22 compound treatment 0.216 0.00459 0.14 0.19 0.00265 0.15 0.2079 0.9992 1985647 ChemDiv2_004268 Cc1cc(C)n(CC(=O)NCc2cc(ccc2C)c3nn(C)c(=O)c4ccccc34)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B23 mock treatment 0.214 0.00259 0.08 0.187 -3.55E-4 -0.02 0.0419 0.5089 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 B24 mock treatment 0.239 0.0276 0.85 0.186 -0.00135 -0.08 0.5447 0.6392 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C01 compound treatment 0.212 5.94E-4 0.02 0.206 0.0186 1.08 0.7744 0.719 1985648 ChemDiv2_004269 COc1ccc2n3CC(O)CN=C4CCCc(c43)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C02 compound treatment 0.205 -0.00641 -0.2 0.189 0.00165 0.1 -0.0721 -0.3297 1690239 ChemDiv2_004270 CCCc1oc2cc(O)ccc2c(=O)c1Oc3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C03 compound treatment 0.197 -0.0144 -0.44 0.182 -0.00535 -0.31 -0.532 -0.9846 1985649 ChemDiv2_004271 CSc1nc(C)cc(OCCNC(=O)COc2ccc(Cl)cc2C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C04 compound treatment 0.149 -0.0624 -1.92 0.15 -0.0374 -2.16 -2.8828 -0.9983 1985650 ChemDiv2_004272 CCc1c(O)nc(SCc2ccc(F)cc2)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C05 compound treatment 0.189 -0.0224 -0.69 0.161 -0.0264 -1.52 -1.5637 -0.9358 1985651 ChemDiv2_004273 COc1cc(ccc1O)C2N(CC3CCCO3)C(=O)C(=C2C(=O)c4ccco4)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C06 compound treatment 0.18 -0.0314 -0.97 0.172 -0.0154 -0.89 -1.3101 -0.9991 1504417 ChemDiv2_004274 COc1ccc(cc1)c2cc3ccccc3n2CC(O)CNCC4CCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C07 compound treatment 0.175 -0.0364 -1.12 0.176 -0.0114 -0.66 -1.2555 -0.9675 1539487 ChemDiv2_004275 Clc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C08 compound treatment 0.23 0.0186 0.57 0.207 0.0196 1.13 1.2067 0.9497 1871600 ChemDiv2_004276 O=C(CSc1nc2ccccc2s1)Nc3ncc4C(=O)CC(Cc4n3)c5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C09 compound treatment 0.192 -0.0194 -0.6 0.178 -0.00935 -0.54 -0.8041 -0.9988 1088192 ChemDiv2_004277 OC1(C2CCCCC2=O)C(=O)Nc3ccccc31 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C10 compound treatment 0.201 -0.0104 -0.32 0.185 -0.00235 -0.14 -0.3225 -0.9273 1587058 ChemDiv2_004278 CCCCC(=O)NC(c1ccccc1OC)c2cc(Cl)c3cccnc3c2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C11 compound treatment 0.196 -0.0154 -0.47 0.177 -0.0104 -0.6 -0.7579 -0.9933 1985652 ChemDiv2_004279 CN1C(=O)c2ccc(cc2C1=O)c3nc4ccccc4c(=O)o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C12 compound treatment 0.177 -0.0344 -1.06 0.173 -0.0144 -0.83 -1.3345 -0.9927 1985653 ChemDiv2_004280 CCn1cnc2cc(NC(=O)c3ccccc3)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C13 compound treatment 0.181 -0.0304 -0.94 0.175 -0.0124 -0.71 -1.1658 -0.9911 1985654 ChemDiv2_004281 CC1CCc2c(C1)sc3nc4c5ccccc5c(NCCCN(C)C)nn4c(=O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C14 compound treatment 0.131 -0.0804 -2.47 0.136 -0.0514 -2.97 -3.846 -0.9959 1985655 ChemDiv2_004282 COc1ccc(cc1OC)c2cc(n[nH]2)C3CCN(CC3)c4nc(N)c5cc(OC)c(OC)cc5n4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C15 compound treatment 0.197 -0.0144 -0.44 0.182 -0.00535 -0.31 -0.532 -0.9846 1985656 ChemDiv2_004283 COc1nc(SC)nnc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C16 compound treatment 0.144 -0.0674 -2.07 0.132 -0.0554 -3.2 -3.7267 -0.978 1379718 ChemDiv2_004284 O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NC3CCCCC3)OCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C17 compound treatment 0.178 -0.0334 -1.03 0.169 -0.0184 -1.06 -1.4761 -0.9999 1985657 ChemDiv2_004285 CCOC(=O)c1nn(c(C(=O)OCC)c1NC(=O)c2nn(CC)cc2Br)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C18 compound treatment 0.197 -0.0144 -0.44 0.174 -0.0134 -0.77 -0.8587 -0.9653 1985658 ChemDiv2_004286 COc1ccccc1c2nc3[nH]c(C)cc(=O)n3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C19 compound treatment 0.2 -0.0114 -0.35 0.183 -0.00435 -0.25 -0.4259 -0.9867 1985659 ChemDiv2_004287 C=CCn1c(SCC(=O)N2CCc3ccccc23)nc4ccccc4c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C20 compound treatment 0.199 -0.0124 -0.38 0.184 -0.00335 -0.19 -0.4068 -0.9506 1985660 ChemDiv2_004288 CC(C)n1c2ccccc2c3nnc(SCC(=O)Nc4nc5CCCCc5s4)nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C21 compound treatment 0.172 -0.0394 -1.21 0.169 -0.0184 -1.06 -1.6066 -0.9978 1985661 ChemDiv2_004289 CC(C)Nc1nc(NC(C)C)nc(Oc2ccc(/C=N/O)cc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C22 compound treatment 0.202 -0.00941 -0.29 0.179 -0.00835 -0.48 -0.5458 -0.97 1985662 ChemDiv2_004290 COc1nnc(c2ccc(C)c(c2)S(=O)(=O)NCc3cccnc3)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C23 mock treatment 0.19 -0.0214 -0.66 0.177 -0.0104 -0.6 -0.8884 -0.9989 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 C24 mock treatment 0.214 0.00259 0.08 0.183 -0.00435 -0.25 -0.1215 -0.4603 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D01 compound treatment 0.227 0.0156 0.48 0.188 6.45E-4 0.04 0.3655 0.7598 1985663 ChemDiv2_004291 COc1ccc(Oc2nnc(C)c3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D02 compound treatment 0.197 -0.0144 -0.44 0.194 0.00665 0.38 -0.0419 -0.0715 1985664 ChemDiv2_004292 CCn1c(=O)[nH]c2cc(ccc2c1=O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D03 compound treatment 0.203 -0.00841 -0.26 0.182 -0.00535 -0.31 -0.4015 -0.996 1985665 ChemDiv2_004293 CC1(C)Cc2c(CO1)sc3nc(SCC(=O)Nc4ccccc4)nc(N)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D04 compound treatment 0.2 -0.0114 -0.35 0.181 -0.00635 -0.37 -0.5076 -0.9997 1985666 ChemDiv2_004294 CCOC(=O)C1=C(C)N=C2C(C1c3ccccc3)C(=O)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D05 compound treatment 0.207 -0.00441 -0.14 0.197 0.00965 0.56 0.2981 0.5199 1985667 ChemDiv2_004295 Cc1ccc(NCc2c[nH]c3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D06 compound treatment 0.162 -0.0494 -1.52 0.146 -0.0414 -2.39 -2.7634 -0.9761 1985668 ChemDiv2_004296 COC(=O)n1c(=O)oc2cc(ccc12)S(=O)(=O)Nc3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D07 compound treatment 0.194 -0.0174 -0.54 0.18 -0.00735 -0.42 -0.6789 -0.9934 1985669 ChemDiv2_004297 COc1cc(ccc1OC(=O)C)C(=O)Nc2c[nH]c(=O)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D08 compound treatment 0.205 -0.00641 -0.2 0.188 6.45E-4 0.04 -0.113 -0.5634 1460733 ChemDiv2_004298 COc1ccc(Nc2nc(=O)[nH]nc2C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D09 compound treatment 0.234 0.0226 0.69 0.211 0.0236 1.37 1.4571 0.9509 1873473 ChemDiv2_004299 CC1Cc2ccccc2N1C(=O)CSC3=C(C#N)C(CC(=O)N3)c4ccccc4F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D10 compound treatment 0.173 -0.0384 -1.18 0.166 -0.0214 -1.23 -1.7074 -0.9998 1985670 ChemDiv2_004300 COc1cccc(OCC(O)Cn2c(Cc3ccccc3)nc4ccccc24)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D11 compound treatment 0.201 -0.0104 -0.32 0.186 -0.00135 -0.08 -0.2816 -0.8548 1286694 ChemDiv2_004301 CCCCC1(C)NCCN2C1SCC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D12 compound treatment 0.195 -0.0164 -0.5 0.185 -0.00235 -0.14 -0.453 -0.8668 1511683 ChemDiv2_004302 Cn1c(=O)n(C)c2ncn(CCCN)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D13 compound treatment 0.188 -0.0234 -0.72 0.174 -0.0134 -0.77 -1.0545 -0.9994 1985671 ChemDiv2_004303 CC1CC(CC(=O)Nc2nc(cs2)c3ccccc3)C(=O)O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D14 compound treatment 0.211 -4.06E-4 -0.01 0.197 0.00965 0.56 0.3851 0.6911 1624177 ChemDiv2_004304 CCc1nc(NCC2CCCO2)c(C#N)c3CC(C)(C)OCc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D15 compound treatment 0.197 -0.0144 -0.44 0.182 -0.00535 -0.31 -0.532 -0.9846 1985672 ChemDiv2_004305 COc1ccc(CC(=O)Nc2nnc(s2)C3CCCCC3)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D16 compound treatment 0.234 0.0226 0.69 0.22 0.0326 1.89 1.8246 0.908 1985673 ChemDiv2_004306 CC(C)CCn1c(=O)c2ccccc2c3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D17 compound treatment 0.2 -0.0114 -0.35 0.188 6.45E-4 0.04 -0.2217 -0.6285 1530324 ChemDiv2_004307 Cc1cc(C)nc(n1)N(CCOc2ccccc2)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D18 compound treatment 0.238 0.0266 0.82 0.202 0.0146 0.85 1.1765 0.9999 1711888 ChemDiv2_004308 CN(C)c1ccc(cc1)C2Nc3ccccc3-c4nc5ccccc5n24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D19 compound treatment 0.199 -0.0124 -0.38 0.194 0.00665 0.38 0.0016 0.003 1145020 ChemDiv2_004309 COc1ccc(cc1)c2cc(=O)c3cc(OC(=O)c4ccncc4)ccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D20 compound treatment 0.193 -0.0184 -0.57 0.18 -0.00735 -0.42 -0.7007 -0.99 1985674 ChemDiv2_004310 CCCNc1nc(=O)[nH]nc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D21 compound treatment 0.204 -0.00741 -0.23 0.187 -3.55E-4 -0.02 -0.1756 -0.7676 1546121 ChemDiv2_004311 CC(=O)n1ccc(n1)C(=O)Nc2ccc(Cl)c(Cl)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D22 compound treatment 0.199 -0.0124 -0.38 0.187 -3.55E-4 -0.02 -0.2843 -0.744 1985675 ChemDiv2_004312 Cc1ccc(cc1CNC(=O)CSc2nc3ccccc3o2)c4nn(C)c(=O)c5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D23 mock treatment 0.224 0.0126 0.39 0.19 0.00265 0.15 0.3819 0.9173 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 D24 mock treatment 0.215 0.00359 0.11 0.194 0.00665 0.38 0.3496 0.8752 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E01 compound treatment 0.191 -0.0204 -0.63 0.188 6.45E-4 0.04 -0.4174 -0.664 1985676 ChemDiv2_004313 Cc1nnc(Nc2ccc(F)cc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E02 compound treatment 0.208 -0.00341 -0.1 0.19 0.00265 0.15 0.034 0.1833 1985677 ChemDiv2_004314 Clc1ccc(OCCn2c(NC(=O)c3ccco3)nc4ccccc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E03 compound treatment 0.201 -0.0104 -0.32 0.186 -0.00135 -0.08 -0.2816 -0.8548 1874455 ChemDiv2_004315 CCCn1nc(Oc2nc(NCC)nc(NC(C)C)n2)ccc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E04 compound treatment 0.205 -0.00641 -0.2 0.211 0.0236 1.37 0.8264 0.5989 1985678 ChemDiv2_004316 COc1cc(cc(OC)c1OC)c2nc(c([nH]2)c3ccsc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E05 compound treatment 0.209 -0.00241 -0.07 0.196 0.00865 0.5 0.3008 0.5958 1718030 ChemDiv2_004317 C(C1CCCCC1)c2nc(no2)c3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E06 compound treatment 0.176 -0.0354 -1.09 0.167 -0.0204 -1.18 -1.6013 -0.9993 1259652 ChemDiv2_004318 CCc1cc2c(=O)c(coc2c(CN3CCOCC3)c1O)c4cnn(c4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E07 compound treatment 0.156 -0.0554 -1.7 0.159 -0.0284 -1.64 -2.363 -0.9998 1276782 ChemDiv2_004319 Oc1ccc(Br)cc1CN2CCN(Cc3ccccc3F)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E08 compound treatment 0.191 -0.0204 -0.63 0.178 -0.00935 -0.54 -0.8258 -0.9972 1985679 ChemDiv2_004320 COc1ccc(cc1OC)C2CC(=O)C3=C(C2)Nc4ccccc4N(C3c5ccco5)C(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E09 compound treatment 0.188 -0.0234 -0.72 0.191 0.00365 0.21 -0.3601 -0.4802 1266176 ChemDiv2_004321 COC(=O)c1ccc(OCC(O)Cn2cnc3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E10 compound treatment 0.212 5.94E-4 0.02 0.195 0.00765 0.44 0.3252 0.7357 1185080 ChemDiv2_004322 CC(C)C(=O)NC(c1ccc(C)cc1)c2cc(Cl)c3cccnc3c2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E11 compound treatment 0.202 -0.00941 -0.29 0.191 0.00365 0.21 -0.0557 -0.1556 1985680 ChemDiv2_004323 CCCCn1cnc2c3cc4COC(C)(C)Cc4nc3sc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E12 compound treatment 0.197 -0.0144 -0.44 0.185 -0.00235 -0.14 -0.4095 -0.8835 1870263 ChemDiv2_004324 OC(COc1ccccc1)CN2C(=O)c3ccccc3S2(=O)=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E13 compound treatment 0.186 -0.0254 -0.78 0.219 0.0316 1.83 0.74 0.3722 1687449 ChemDiv2_004325 Clc1ccc(SCn2nnc3ccccc3c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E14 compound treatment 0.212 5.94E-4 0.02 0.187 -3.55E-4 -0.02 -0.0016 -0.0576 1549678 ChemDiv2_004326 CCN(c1ccccc1C(=O)O)S(=O)(=O)c2cccc3nsnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E15 compound treatment 0.202 -0.00941 -0.29 0.187 -3.55E-4 -0.02 -0.219 -0.7553 1558277 ChemDiv2_004327 Cc1oc2c(C)c(OC(=O)c3ccco3)ccc2c(=O)c1c4nc5ccccc5s4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E16 compound treatment 0.232 0.0206 0.63 0.21 0.0226 1.31 1.3727 0.9446 1985681 ChemDiv2_004328 CCOC(=O)[C@@H]1Nc2ccc(cc2[C@@H]3C=CC[C@@H]31)C(=O)OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E17 compound treatment 0.205 -0.00641 -0.2 0.195 0.00765 0.44 0.1729 0.3576 1985682 ChemDiv2_004329 CCOC(=O)c1nn(c(C(=O)OCC)c1NC(=O)C2CCCCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E18 compound treatment 0.219 0.00759 0.23 0.203 0.0156 0.9 0.8041 0.8615 1985683 ChemDiv2_004330 O=C(Nc1nc2nccc(c3ccccc3)n2n1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E19 compound treatment 0.158 -0.0534 -1.64 0.159 -0.0284 -1.64 -2.3195 -1.0 1985684 ChemDiv2_004331 COC(=O)c1ccc(Nc2nc(N3CCN(C)CC3)c4ccccc4n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E20 compound treatment 0.206 -0.00541 -0.17 0.183 -0.00435 -0.25 -0.2954 -0.9798 1132518 ChemDiv2_004332 COc1ccc2n(C)c(C)c(C(=O)O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E21 compound treatment 0.205 -0.00641 -0.2 0.193 0.00565 0.33 0.0912 0.2395 1985685 ChemDiv2_004333 CN(C)c1nc(Oc2ccc(/C=N/O)cc2)nc(n1)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E22 compound treatment 0.199 -0.0124 -0.38 0.189 0.00165 0.1 -0.2026 -0.5153 1985686 ChemDiv2_004334 CCOc1ccc(cc1)c2nnc(OC)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E23 mock treatment 0.195 -0.0164 -0.5 0.185 -0.00235 -0.14 -0.453 -0.8668 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 E24 mock treatment 0.222 0.0106 0.33 0.19 0.00265 0.15 0.3384 0.9404 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F01 compound treatment 0.228 0.0166 0.51 0.199 0.0116 0.67 0.8365 0.9907 1985687 ChemDiv2_004335 COc1ccc(Nc2nnc(C)c3ccccc23)cc1C(=O)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F02 compound treatment 0.211 -4.06E-4 -0.01 0.196 0.00865 0.5 0.3443 0.6892 1985688 ChemDiv2_004336 Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c4cc5OCOc5cc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F03 compound treatment 0.213 0.00159 0.05 0.195 0.00765 0.44 0.3469 0.7808 1985689 ChemDiv2_004337 CCCC(C(=O)c1ccccc1)n2cncn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F04 compound treatment 0.201 -0.0104 -0.32 0.195 0.00765 0.44 0.0859 0.1576 1985690 ChemDiv2_004338 CCC(=O)Nc1cc(ccc1OC)c2nn(C)c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F05 compound treatment 0.185 -0.0264 -0.81 0.182 -0.00535 -0.31 -0.793 -0.9125 1985691 ChemDiv2_004339 Cn1c(NCc2c[nH]c3ccccc23)nc4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F06 compound treatment 0.201 -0.0104 -0.32 0.184 -0.00335 -0.19 -0.3633 -0.9711 1399749 ChemDiv2_004340 CCCCc1c(O)nc2SCCCn2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F07 compound treatment 0.188 -0.0234 -0.72 0.175 -0.0124 -0.71 -1.0136 -1.0 1985692 ChemDiv2_004341 COc1cc(ccc1OC(=O)C)c2nc3ccc(Br)cc3c(=O)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F08 compound treatment 0.2 -0.0114 -0.35 0.186 -0.00135 -0.08 -0.3034 -0.8441 1985693 ChemDiv2_004342 CS(=O)(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F09 compound treatment 0.2 -0.0114 -0.35 0.189 0.00165 0.1 -0.1809 -0.4976 1728995 ChemDiv2_004343 CCN(CC)C(=O)CSC1=C(C#N)C(C(=C(C)N1)C(=O)Nc2ccccc2)c3ccccc3F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F10 compound treatment 0.204 -0.00741 -0.23 0.185 -0.00235 -0.14 -0.2572 -0.9696 1985694 ChemDiv2_004344 COc1ccc(OCC(=O)NCCSc2ccccn2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F11 compound treatment 0.211 -4.06E-4 -0.01 0.19 0.00265 0.15 0.0992 0.6471 1186459 ChemDiv2_004345 CC1(C)CC(=O)C(CO1)C2(O)C(=O)N(Cc3ccccc3)c4ccccc42 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F12 compound treatment 0.192 -0.0194 -0.6 0.183 -0.00435 -0.25 -0.5999 -0.9262 1487990 ChemDiv2_004346 COc1cc2nc(nc(N)c2cc1OC)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F13 compound treatment 0.204 -0.00741 -0.23 0.18 -0.00735 -0.42 -0.4614 -0.9573 1985695 ChemDiv2_004347 CC(CC1CC(C)OC1=O)C(=O)Nc2nncs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F14 compound treatment 0.182 -0.0294 -0.9 0.174 -0.0134 -0.77 -1.1849 -0.9969 1406160 ChemDiv2_004348 CCc1nc2sc3c(NCCN(C)C)ncnc3c2c4CCCCc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F15 compound treatment 0.227 0.0156 0.48 0.215 0.0276 1.6 1.4682 0.8806 1861310 ChemDiv2_004349 Nc1nnc(CCC2CCCCC2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F16 compound treatment 0.2 -0.0114 -0.35 0.192 0.00465 0.27 -0.0583 -0.1321 1214412 ChemDiv2_004350 COc1ccc(cc1)c2cc3ccccc3n2CC(O)CNC(CO)(CO)CO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F17 compound treatment 0.211 -4.06E-4 -0.01 0.195 0.00765 0.44 0.3034 0.6868 1985696 ChemDiv2_004351 Clc1ccccc1OCc2nc(C#N)c(o2)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F18 compound treatment 0.173 -0.0384 -1.18 0.173 -0.0144 -0.83 -1.4215 -0.985 1985697 ChemDiv2_004352 CN1C(c2ccccn2)n3c(nc4ccccc34)-c5ccccc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F19 compound treatment 0.208 -0.00341 -0.1 0.182 -0.00535 -0.31 -0.2928 -0.8966 1152497 ChemDiv2_004353 COc1ccc(cc1)c2cc(=O)c3cc(OCC(=O)N)ccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F20 compound treatment 0.212 5.94E-4 0.02 0.195 0.00765 0.44 0.3252 0.7357 1650116 ChemDiv2_004354 COC(=O)C(C)Oc1ccc2c(=O)c(coc2c1)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F21 compound treatment 0.225 0.0136 0.42 0.207 0.0196 1.13 1.098 0.908 1985698 ChemDiv2_004355 OC(=O)CSc1cc(nc(SCC(=O)O)n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F22 compound treatment 0.213 0.00159 0.05 0.192 0.00465 0.27 0.2244 0.8227 1985699 ChemDiv2_004356 Cc1ccc(cc1CO)c2nn(C)c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F23 mock treatment 0.202 -0.00941 -0.29 0.184 -0.00335 -0.19 -0.3416 -0.981 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 F24 mock treatment 0.223 0.0116 0.36 0.196 0.00865 0.5 0.6052 0.9864 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G01 compound treatment 0.201 -0.0104 -0.32 0.192 0.00465 0.27 -0.0366 -0.0876 1947113 ChemDiv2_004357 COC(=O)c1cn(C(=O)c2ccco2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G02 compound treatment 0.21 -0.00141 -0.04 0.194 0.00665 0.38 0.2408 0.6235 1788931 ChemDiv2_004358 COc1ccc(OCCn2c(NC(=O)c3ccco3)nc4ccccc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G03 compound treatment 0.21 -0.00141 -0.04 0.184 -0.00335 -0.19 -0.1676 -0.8442 1217168 ChemDiv2_004359 CC(=C1C2C=CC1C3C2C(=O)N(C3=O)c4ccc5OCOc5c4)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G04 compound treatment 0.194 -0.0174 -0.54 0.18 -0.00735 -0.42 -0.6789 -0.9934 1985700 ChemDiv2_004360 CSc1nc2nc3CC(C)(C)OCc3cc2c(=O)n1c4ccccc4C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G05 compound treatment 0.196 -0.0154 -0.47 0.189 0.00165 0.1 -0.2678 -0.5543 1558254 ChemDiv2_004361 COc1cc(cc(OC)c1OC)C(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G06 compound treatment 0.197 -0.0144 -0.44 0.189 0.00165 0.1 -0.2461 -0.5431 1214433 ChemDiv2_004362 Cn1c(=O)n(C)c2nc(N3CCCC3)n(Cc4ccc(Cl)cc4)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G07 compound treatment 0.205 -0.00641 -0.2 0.191 0.00365 0.21 0.0096 0.0332 1985701 ChemDiv2_004363 C/C(=N\O)/CC1(O)C(=O)N(Cc2ccccc2)c3ccccc31 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G08 compound treatment 0.166 -0.0454 -1.4 0.171 -0.0164 -0.94 -1.6554 -0.9819 1211698 ChemDiv2_004364 C(Sc1nc2ccccc2o1)c3nc4ccccc4[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G09 compound treatment 0.074 -0.137 -4.23 0.065 -0.122 -7.07 -7.9854 -0.9698 1985702 ChemDiv2_004365 COc1ccccc1NC(=O)CSC2=NC(=O)C(Cc3ccccc3)C(=O)N2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G10 compound treatment 0.224 0.0126 0.39 0.214 0.0266 1.54 1.3621 0.8583 1186374 ChemDiv2_004366 CCCC(=O)NC(c1ccc(OC)c(OC)c1)c2cc(Cl)c3cccnc3c2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G11 compound treatment 0.201 -0.0104 -0.32 0.187 -3.55E-4 -0.02 -0.2408 -0.7509 1985703 ChemDiv2_004367 COc1cc(NC(=O)c2c(C)onc2c3ccccc3Cl)c4ncccc4c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G12 compound treatment 0.216 0.00459 0.14 0.191 0.00365 0.21 0.2488 0.9812 1149309 ChemDiv2_004368 O=C1N(Cc2cccc3ccccc23)S(=O)(=O)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G13 compound treatment 0.192 -0.0194 -0.6 0.181 -0.00635 -0.37 -0.6816 -0.9727 1618203 ChemDiv2_004369 Cc1c(NC(=O)C2CCCCN2S(=O)(=O)c3ccc(Cl)cc3)c(=O)n(c4ccccc4)n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G14 compound treatment 0.202 -0.00941 -0.29 0.192 0.00465 0.27 -0.0148 -0.0376 1985704 ChemDiv2_004370 C(Sc1nc2ccccc2o1)c3nc(no3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G15 compound treatment 0.205 -0.00641 -0.2 0.177 -0.0104 -0.6 -0.5622 -0.8928 1985705 ChemDiv2_004371 CCc1c(O)nc(SCC(=O)NCC2CCCO2)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G16 compound treatment 0.238 0.0266 0.82 0.214 0.0266 1.54 1.6666 0.9562 1985706 ChemDiv2_004372 CCOC(=O)[C@@H]1Nc2ccc(Br)cc2[C@@H]3C=CC[C@@H]31 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G17 compound treatment 0.206 -0.00541 -0.17 0.198 0.0106 0.61 0.3172 0.498 1659135 ChemDiv2_004373 Clc1ccc2oc(SC3=CS(=O)(=O)c4ccccc34)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G18 compound treatment 0.193 -0.0184 -0.57 0.178 -0.00935 -0.54 -0.7823 -0.9997 1985707 ChemDiv2_004374 CC1=CC(c2ccccc2)n3nc(nc3N1)N4C(=O)c5ccccc5C4=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G19 compound treatment 0.252 0.0406 1.25 0.244 0.0566 3.27 3.1963 0.9127 1985708 ChemDiv2_004375 CN(C)c1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G20 compound treatment 0.199 -0.0124 -0.38 0.183 -0.00435 -0.25 -0.4477 -0.9796 1985709 ChemDiv2_004376 CCOc1ccc(cc1)c2nc(NC(=O)C)c3c(=O)oc4ccccc4c3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G21 compound treatment 0.166 -0.0454 -1.4 0.166 -0.0214 -1.23 -1.8596 -0.9981 1367860 ChemDiv2_004377 O=C1N(Cc2nc3ccccc3c(=O)n2CCCn4ccnc4)C(=O)c5ccccc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G22 compound treatment 0.2 -0.0114 -0.35 0.19 0.00265 0.15 -0.14 -0.3659 1985710 ChemDiv2_004378 CCN(CC)C(=O)Cn1nc(c2ccc(Cl)cc2)c3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G23 mock treatment 0.2 -0.0114 -0.35 0.185 -0.00235 -0.14 -0.3442 -0.9149 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 G24 mock treatment 0.211 -4.06E-4 -0.01 0.189 0.00165 0.1 0.0584 0.6089 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H01 compound treatment 0.214 0.00259 0.08 0.197 0.00965 0.56 0.4503 0.8002 1951450 ChemDiv2_004379 Cc1c(N2C(SCC2=O)c3ccccc3)c(=O)n(c4ccccc4)n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H02 compound treatment 0.205 -0.00641 -0.2 0.199 0.0116 0.67 0.3363 0.4798 1985711 ChemDiv2_004380 O=C1OC(N2CCCC2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H03 compound treatment 0.195 -0.0164 -0.5 0.188 6.45E-4 0.04 -0.3304 -0.6531 1985712 ChemDiv2_004381 Cc1cc(OCCn2cc(/C(=N/O)/N)c3ccccc23)ccc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H04 compound treatment 0.16 -0.0514 -1.58 0.168 -0.0194 -1.12 -1.9084 -0.9856 1985713 ChemDiv2_004382 CCN(CC)C(=O)COc1ccc(cc1)c2nnc(Nc3ccc(cc3)C(=O)N)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H05 compound treatment 0.186 -0.0254 -0.78 0.187 -3.55E-4 -0.02 -0.567 -0.7254 1985714 ChemDiv2_004383 CCn1c(NCc2c[nH]c3ccccc23)nc4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H06 compound treatment 0.198 -0.0134 -0.41 0.193 0.00565 0.33 -0.061 -0.116 1195379 ChemDiv2_004384 CCC(C)c1c(O)nc2SCCCn2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H07 compound treatment 0.207 -0.00441 -0.14 0.205 0.0176 1.02 0.6248 0.6077 1985715 ChemDiv2_004385 Cc1cc(NC(=O)c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H08 compound treatment 0.171 -0.0404 -1.24 0.175 -0.0124 -0.71 -1.3833 -0.9653 1985716 ChemDiv2_004386 CCOC(=O)c1nc(Nc2ccccc2)c3ccccc3n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H09 compound treatment 0.187 -0.0244 -0.75 0.189 0.00165 0.1 -0.4636 -0.6127 1985717 ChemDiv2_004387 CC1(C)Cc2nc3sc4c(ncnc4c3cc2CS1)N5CCNCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H10 compound treatment 0.196 -0.0154 -0.47 0.189 0.00165 0.1 -0.2678 -0.5543 1930466 ChemDiv2_004388 Clc1cccc(c1)C(=O)NCCSc2ccccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H11 compound treatment 0.196 -0.0154 -0.47 0.186 -0.00135 -0.08 -0.3904 -0.8129 1985718 ChemDiv2_004389 NC(=O)CN1C(=O)C2(C(=C(N)Oc3c2c(=O)oc4ccccc34)C#N)c5ccccc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H12 compound treatment 0.198 -0.0134 -0.41 0.191 0.00365 0.21 -0.1427 -0.3082 1985719 ChemDiv2_004390 OC(=O)CN1C(=O)SC(CC(=O)Nc2nccs2)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H13 compound treatment 0.196 -0.0154 -0.47 0.178 -0.00935 -0.54 -0.7171 -0.9979 1985720 ChemDiv2_004391 Cc1cc(=O)oc2n(nc(c3ccccc3)c12)c4ccc(cc4)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H14 compound treatment 0.19 -0.0214 -0.66 0.18 -0.00735 -0.42 -0.7659 -0.9775 1407465 ChemDiv2_004392 CCc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c5CCCCc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H15 compound treatment 0.203 -0.00841 -0.26 0.191 0.00365 0.21 -0.0339 -0.1018 1985721 ChemDiv2_004393 CC(C)Cc1nnc(NC(=O)CSc2nc(=O)cc(N)n2c3ccccc3)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H16 compound treatment 0.202 -0.00941 -0.29 0.198 0.0106 0.61 0.2302 0.3388 1370666 ChemDiv2_004394 Cc1c(C)c2ccccc2n1CC(O)CNC(CO)(CO)CO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H17 compound treatment 0.238 0.0266 0.82 0.226 0.0386 2.23 2.1567 0.9072 1661924 ChemDiv2_004395 OC(=O)c1cccnc1SC2CC(=O)N(C2=O)c3sc4CCCCc4c3C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H18 compound treatment 0.208 -0.00341 -0.1 0.198 0.0106 0.61 0.3607 0.5783 1985722 ChemDiv2_004396 OC(=O)C1C2OC3(C=C2)C(Cc4ccccc4)N(Cc5ccccc5)C(=O)C13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H19 compound treatment 0.177 -0.0344 -1.06 0.162 -0.0254 -1.46 -1.7838 -0.9873 1274035 ChemDiv2_004397 OC(=O)C(Cc1ccccc1)Nc2ncnc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H20 compound treatment 0.184 -0.0274 -0.84 0.175 -0.0124 -0.71 -1.1006 -0.9966 1163472 ChemDiv2_004398 O=C(CCC1CCCC1)N2CCN(Cc3c[nH]c4ccccc34)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H21 compound treatment 0.192 -0.0194 -0.6 0.181 -0.00635 -0.37 -0.6816 -0.9727 1985723 ChemDiv2_004399 Cn1c(=O)n(C)c2nc(Sc3nnc(N)[nH]3)n(Cc4ccccc4Cl)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H22 compound treatment 0.206 -0.00541 -0.17 0.183 -0.00435 -0.25 -0.2954 -0.9798 1985724 ChemDiv2_004400 CC(=O)OCc1cc(ccc1C)c2nn(C)c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H23 mock treatment 0.205 -0.00641 -0.2 0.193 0.00565 0.33 0.0912 0.2395 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 H24 mock treatment 0.219 0.00759 0.23 0.186 -0.00135 -0.08 0.1098 0.4458 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I01 compound treatment 0.227 0.0156 0.48 0.208 0.0206 1.19 1.1823 0.9199 1137364 ChemDiv2_004401 CC1(CC2C(C(=O)Nc3nc(cs3)c4ccccc4)C(=O)N1)Oc5ccccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I02 compound treatment 0.211 -4.06E-4 -0.01 0.198 0.0106 0.61 0.4259 0.6926 1187273 ChemDiv2_004402 CCOC(=O)c1sc(=S)n(CC)c1N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I03 compound treatment 0.197 -0.0144 -0.44 0.196 0.00865 0.5 0.0398 0.0596 1985725 ChemDiv2_004403 COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(F)cc3)o2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I04 compound treatment 0.193 -0.0184 -0.57 0.174 -0.0134 -0.77 -0.9457 -0.9884 1985726 ChemDiv2_004404 CCC1(C)Cc2nc3nc(SCC(=O)OC)n(Cc4ccccc4)c(=O)c3cc2CO1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I05 compound treatment 0.209 -0.00241 -0.07 0.194 0.00665 0.38 0.2191 0.5605 1357105 ChemDiv2_004405 Cn1cccc1CN2CCN(CC2)C(=O)c3cccc(F)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I06 compound treatment 0.205 -0.00641 -0.2 0.194 0.00665 0.38 0.1321 0.3062 1440377 ChemDiv2_004406 COc1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)Nc4c2c(=O)[nH]c(=O)n4Cc5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I07 compound treatment 0.218 0.00659 0.2 0.199 0.0116 0.67 0.619 0.8811 1276814 ChemDiv2_004407 Cc1nnc(Nc2ccc3OCOc3c2)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I08 compound treatment 0.205 -0.00641 -0.2 0.176 -0.0114 -0.66 -0.6031 -0.8806 1526507 ChemDiv2_004408 CCN(C(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I09 compound treatment 0.213 0.00159 0.05 0.197 0.00965 0.56 0.4286 0.7664 1789224 ChemDiv2_004409 CCC(SC1=NCCS1)C(=O)Nc2nc(cs2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I10 compound treatment 0.206 -0.00541 -0.17 0.189 0.00165 0.1 -0.0504 -0.2631 1527103 ChemDiv2_004410 CCCCC(=O)NC(c1cccs1)c2cc(Cl)c3cccnc3c2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I11 compound treatment 0.196 -0.0154 -0.47 0.167 -0.0204 -1.18 -1.1664 -0.9202 1653098 ChemDiv2_004411 CCN1C(=O)C2ON(C(C2C1=O)c3ccccc3)c4ccc(Cl)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I12 compound treatment 0.192 -0.0194 -0.6 0.189 0.00165 0.1 -0.3548 -0.5871 1735691 ChemDiv2_004412 CCN(CC)c1ncnc2n(Cc3c(Cl)cccc3Cl)cnc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I13 compound treatment 0.212 5.94E-4 0.02 0.19 0.00265 0.15 0.1209 0.786 1269149 ChemDiv2_004413 CC(C)N1C(=O)C(O)(CC(=O)c2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I14 compound treatment 0.189 -0.0224 -0.69 0.191 0.00365 0.21 -0.3384 -0.4696 1985727 ChemDiv2_004414 C(Sc1nc2ccccc2[nH]1)c3nc(no3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I15 compound treatment 0.191 -0.0204 -0.63 0.175 -0.0124 -0.71 -0.9484 -0.9979 1985728 ChemDiv2_004415 CCC(C)c1c(O)nc(SCC(=O)NCc2ccco2)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I16 compound treatment 0.203 -0.00841 -0.26 0.192 0.00465 0.27 0.0069 0.0185 1985729 ChemDiv2_004416 Cn1c(SCc2ccc(cc2)C(=O)O)nc3n(C)c(=O)n(C)c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I17 compound treatment 0.185 -0.0264 -0.81 0.178 -0.00935 -0.54 -0.9563 -0.9804 1527820 ChemDiv2_004417 Cc1nc2oc(C(=O)c3ccccc3)c(N)c2c4CC(C)(C)OCc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I18 compound treatment 0.198 -0.0134 -0.41 0.188 6.45E-4 0.04 -0.2652 -0.6406 1218647 ChemDiv2_004418 CCc1ccccc1NC(=O)c2cc3cccc(OC)c3oc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I19 compound treatment 0.201 -0.0104 -0.32 0.189 0.00165 0.1 -0.1591 -0.4766 1985730 ChemDiv2_004419 CN1C(=C(OC(=O)Cc2ccccc2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I20 compound treatment 0.208 -0.00341 -0.1 0.18 -0.00735 -0.42 -0.3745 -0.8558 1564217 ChemDiv2_004420 CC12C3CC(C=C3)C2C(=O)N(C1=O)c4ccc(cc4)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I21 compound treatment 0.218 0.00659 0.2 0.186 -0.00135 -0.08 0.0881 0.4051 1410271 ChemDiv2_004421 Nc1nc(nc(n1)c2ccccc2O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I22 compound treatment 0.209 -0.00241 -0.07 0.191 0.00365 0.21 0.0965 0.4326 1985731 ChemDiv2_004422 Clc1ccc(cc1)c2nn(CC(=O)NCc3cccnc3)c(=O)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I23 mock treatment 0.196 -0.0154 -0.47 0.177 -0.0104 -0.6 -0.7579 -0.9933 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 I24 mock treatment 0.201 -0.0104 -0.32 0.175 -0.0124 -0.71 -0.7309 -0.9345 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J01 compound treatment 0.215 0.00359 0.11 0.207 0.0196 1.13 0.8805 0.7723 1170637 ChemDiv2_004423 CC1(CC(=O)O)SC(=O)NC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J02 compound treatment 0.207 -0.00441 -0.14 0.193 0.00565 0.33 0.1347 0.3816 1985732 ChemDiv2_004424 COc1ccc(cc1)N2CCN(CC2)C3OC(=O)c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J03 compound treatment 0.196 -0.0154 -0.47 0.182 -0.00535 -0.31 -0.5537 -0.9786 1508106 ChemDiv2_004425 O=C(CSC1CC(=O)N(C1=O)c2ccccc2)Nc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J04 compound treatment 0.195 -0.0164 -0.5 0.185 -0.00235 -0.14 -0.453 -0.8668 1207778 ChemDiv2_004426 NC(=O)Cn1c(=O)sc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J05 compound treatment 0.178 -0.0334 -1.03 0.178 -0.00935 -0.54 -1.1085 -0.955 1985733 ChemDiv2_004427 CCCn1c(NCc2c[nH]c3ccccc23)nc4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J06 compound treatment 0.208 -0.00341 -0.1 0.18 -0.00735 -0.42 -0.3745 -0.8558 1934437 ChemDiv2_004428 CCc1c(O)nc(SCC(=O)N2CCOCC2)n(c3ccccc3C)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J07 compound treatment 0.208 -0.00341 -0.1 0.208 0.0206 1.19 0.7691 0.6425 1985734 ChemDiv2_004429 Clc1ccccc1c2nc3cc(NC(=O)c4nc[nH]n4)ccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J08 compound treatment 0.2 -0.0114 -0.35 0.182 -0.00535 -0.31 -0.4668 -0.998 1985735 ChemDiv2_004430 CCOC(=O)CSc1nnc(N)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J09 compound treatment 0.198 -0.0134 -0.41 0.185 -0.00235 -0.14 -0.3877 -0.893 1985736 ChemDiv2_004431 Nc1nncn1C(=O)c2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J10 compound treatment 0.194 -0.0174 -0.54 0.184 -0.00335 -0.19 -0.5155 -0.9056 1250343 ChemDiv2_004432 O=C(N1CCCCC1)c2ccc(CN3CCc4ccccc4C3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J11 compound treatment 0.153 -0.0584 -1.8 0.159 -0.0284 -1.64 -2.4282 -0.9989 1931875 ChemDiv2_004433 Cn1cnnc1SCC(=O)n2c3ccccc3c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J12 compound treatment 0.211 -4.06E-4 -0.01 0.186 -0.00135 -0.08 -0.0642 -0.8097 1985737 ChemDiv2_004434 Clc1ccc(CN2C(=O)SC(CC(=O)Nc3nccs3)C2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J13 compound treatment 0.203 -0.00841 -0.26 0.19 0.00265 0.15 -0.0748 -0.249 1985738 ChemDiv2_004435 CC(C)(C)Cc1nc(no1)c2ccccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J14 compound treatment 0.181 -0.0304 -0.94 0.179 -0.00835 -0.48 -1.0025 -0.9526 1428957 ChemDiv2_004436 CCc1nc2sc3c(NCCO)ncnc3c2c4CCCCc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J15 compound treatment 0.2 -0.0114 -0.35 0.177 -0.0104 -0.6 -0.671 -0.9677 1985739 ChemDiv2_004437 CC(C)Cc1nnc(SCC(=O)Nc2ccccn2)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J16 compound treatment 0.178 -0.0334 -1.03 0.176 -0.0114 -0.66 -1.1902 -0.9765 1985740 ChemDiv2_004438 O=C(Nc1cccc(c1)c2cn3ccsc3n2)c4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J17 compound treatment 0.196 -0.0154 -0.47 0.18 -0.00735 -0.42 -0.6354 -0.9985 1985741 ChemDiv2_004439 COC(=O)C1C2OC3(CN(C(=O)C13)c4ccccc4OC)C=C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J18 compound treatment 0.193 -0.0184 -0.57 0.183 -0.00435 -0.25 -0.5781 -0.9333 1985742 ChemDiv2_004440 COC(=O)C1C2OC3(CN(CC(C)C)C(=O)C13)C=C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J19 compound treatment 0.178 -0.0334 -1.03 0.166 -0.0214 -1.23 -1.5987 -0.9959 1985743 ChemDiv2_004441 CC(=O)OCCNc1nc(nc2ccccc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J20 compound treatment 0.192 -0.0194 -0.6 0.187 -3.55E-4 -0.02 -0.4365 -0.731 1985744 ChemDiv2_004442 COC(=O)C1=C(N)OC2=C(C1c3ccc(OCc4ccccc4)cc3)C(=O)CCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J21 compound treatment 0.206 -0.00541 -0.17 0.186 -0.00135 -0.08 -0.1729 -0.9409 1985745 ChemDiv2_004443 CC(=O)Nc1nnc(CCCCn2c(nc3ccccc23)c4nonc4NC(=O)C)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J22 compound treatment 0.19 -0.0214 -0.66 0.178 -0.00935 -0.54 -0.8476 -0.9952 1985746 ChemDiv2_004444 Cc1ccc(cc1CN2CCCCC2)c3nn(C)c(=O)c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J23 mock treatment 0.198 -0.0134 -0.41 0.18 -0.00735 -0.42 -0.5919 -0.9999 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 J24 mock treatment 0.205 -0.00641 -0.2 0.18 -0.00735 -0.42 -0.4397 -0.939 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K01 compound treatment 0.21 -0.00141 -0.04 0.205 0.0176 1.02 0.6901 0.6765 1147858 ChemDiv2_004445 Clc1ccc(SCC(=O)Nc2cccc(c2)c3nc4ncccc4o3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K02 compound treatment 0.2 -0.0114 -0.35 0.182 -0.00535 -0.31 -0.4668 -0.998 1985747 ChemDiv2_004446 Cc1ccc(cc1Cl)C(=O)n2cnnc2N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K03 compound treatment 0.205 -0.00641 -0.2 0.198 0.0106 0.61 0.2955 0.4576 1985748 ChemDiv2_004447 O=C(CSc1nnc(COc2ccccc2)o1)NC3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K04 compound treatment 0.192 -0.0194 -0.6 0.192 0.00465 0.27 -0.2323 -0.355 1985749 ChemDiv2_004448 Fc1ccc(cc1)C(CC(=O)Nc2nccs2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K05 compound treatment 0.199 -0.0124 -0.38 0.193 0.00565 0.33 -0.0392 -0.0782 1610443 ChemDiv2_004449 COc1ccccc1C(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K06 compound treatment 0.203 -0.00841 -0.26 0.194 0.00665 0.38 0.0886 0.1914 1985750 ChemDiv2_004450 Cn1c(=O)[nH]c(=O)c2n(CCCc3ccccc3)c(nc12)N(CCO)Cc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K07 compound treatment 0.208 -0.00341 -0.1 0.197 0.00965 0.56 0.3199 0.5643 1269240 ChemDiv2_004451 CCOc1cc(cc(Br)c1O)C2C3=C(CC(C)(C)CC3=O)NC4=C2C(=O)CC(C)(C)C4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K08 compound treatment 0.195 -0.0164 -0.5 0.18 -0.00735 -0.42 -0.6572 -0.9963 1985751 ChemDiv2_004452 COc1cc(cc(OC)c1OC)C(=O)Oc2ccc(NC3=NS(=O)(=O)c4ccccc34)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K09 compound treatment 0.154 -0.0574 -1.77 0.16 -0.0274 -1.58 -2.3656 -0.9985 1985752 ChemDiv2_004453 CCC(=O)Nc1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K10 compound treatment 0.199 -0.0124 -0.38 0.188 6.45E-4 0.04 -0.2434 -0.635 1985753 ChemDiv2_004454 CCc1nc2ccccc2c(=O)n1CCCCn3c(CC)nc4ccccc4c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K11 compound treatment 0.216 0.00459 0.14 0.197 0.00965 0.56 0.4938 0.8592 1711842 ChemDiv2_004455 CCCCN1C(=O)C2ON(C(C2C1=O)c3ccco3)c4ccccc4C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K12 compound treatment 0.198 -0.0134 -0.41 0.188 6.45E-4 0.04 -0.2652 -0.6406 1152158 ChemDiv2_004456 COc1ccccc1Cn2cnc3n(C)c(=O)n(C)c(=O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K13 compound treatment 0.203 -0.00841 -0.26 0.194 0.00665 0.38 0.0886 0.1914 1985754 ChemDiv2_004457 Cc1c(N2C(C(=C(O)C2=O)C(=O)c3ccc(Br)cc3)c4cccnc4)c(=O)n(c5ccccc5)n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K14 compound treatment 0.22 0.00859 0.26 0.194 0.00665 0.38 0.4583 0.9834 1985755 ChemDiv2_004458 CCn1c(SCc2nc(no2)c3ccccc3)nc4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K15 compound treatment 0.184 -0.0274 -0.84 0.173 -0.0144 -0.83 -1.1823 -1.0 1985756 ChemDiv2_004459 Oc1nc(SCC(=O)NCC2CCCO2)[nH]c(=O)c1C3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K16 compound treatment 0.202 -0.00941 -0.29 0.19 0.00265 0.15 -0.0965 -0.295 1130530 ChemDiv2_004460 CCSc1nc2ccccc2n1CC(=O)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K17 compound treatment 0.196 -0.0154 -0.47 0.18 -0.00735 -0.42 -0.6354 -0.9985 1281495 ChemDiv2_004461 CC1(C)CC(CC(=O)N2CCCCC2)(CCO1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K18 compound treatment 0.217 0.00559 0.17 0.177 -0.0104 -0.6 -0.3013 -0.4841 1555590 ChemDiv2_004462 OC(=O)c1cc(NC(=O)CSc2ccccn2)ccc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K19 compound treatment 0.203 -0.00841 -0.26 0.186 -0.00135 -0.08 -0.2381 -0.8816 1985757 ChemDiv2_004463 CN1C(=C(NC(=O)c2ccccc2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K20 compound treatment 0.206 -0.00541 -0.17 0.191 0.00365 0.21 0.0313 0.1167 1985758 ChemDiv2_004464 O=C(CN1C(=O)c2ccccc2C1=O)Nc3ccc(cc3)S(=O)(=O)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K21 compound treatment 0.19 -0.0214 -0.66 0.18 -0.00735 -0.42 -0.7659 -0.9775 1703314 ChemDiv2_004465 CNc1nc(C)nc(n1)c2ccccc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K22 compound treatment 0.195 -0.0164 -0.5 0.188 6.45E-4 0.04 -0.3304 -0.6531 1985759 ChemDiv2_004466 CC(NC(=O)Cn1nc(c2ccc(Cl)cc2)c3ccccc3c1=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K23 mock treatment 0.203 -0.00841 -0.26 0.183 -0.00435 -0.25 -0.3607 -0.9999 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 K24 mock treatment 0.216 0.00459 0.14 0.186 -0.00135 -0.08 0.0446 0.2759 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L01 compound treatment 0.231 0.0196 0.6 0.211 0.0236 1.37 1.3918 0.9324 1473335 ChemDiv2_004467 CC1N(CCc2c1[nH]c3ccccc23)S(=O)(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L02 compound treatment 0.195 -0.0164 -0.5 0.19 0.00265 0.15 -0.2487 -0.4718 1985760 ChemDiv2_004468 Oc1nc(CSc2nnc(c3cccnc3)n2c4ccccc4)nc5ccccc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L03 compound treatment 0.229 0.0176 0.54 0.229 0.0416 2.41 2.0835 0.8451 1847180 ChemDiv2_004469 Nc1c(sc2nc3CCCCCCc3cc12)C(=O)Nc4ccc(cc4)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L04 compound treatment 0.196 -0.0154 -0.47 0.2 0.0126 0.73 0.1814 0.2084 1985761 ChemDiv2_004470 CC(C)c1nc(C#N)c(NCCCn2ccnc2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L05 compound treatment 0.147 -0.0644 -1.98 0.151 -0.0364 -2.1 -2.8854 -0.9996 1985762 ChemDiv2_004471 Oc1ccccc1CNc2nc3ccccc3n2CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L06 compound treatment 0.219 0.00759 0.23 0.201 0.0136 0.79 0.7224 0.8789 1171628 ChemDiv2_004472 CCc1ccc2[nH]c3nc4ccccc4nc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L07 compound treatment 0.197 -0.0144 -0.44 0.189 0.00165 0.1 -0.2461 -0.5431 1985763 ChemDiv2_004473 COC(=O)Cn1c(SC)nc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L08 compound treatment 0.197 -0.0144 -0.44 0.183 -0.00435 -0.25 -0.4912 -0.964 1985764 ChemDiv2_004474 COc1ccc(cc1)c2c3C(=O)CC(C)(C)Cc3nc4sc(C(=O)N5CCOCC5)c(N)c24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L09 compound treatment 0.196 -0.0154 -0.47 0.189 0.00165 0.1 -0.2678 -0.5543 1985765 ChemDiv2_004475 CSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L10 compound treatment 0.185 -0.0264 -0.81 0.187 -3.55E-4 -0.02 -0.5887 -0.7247 1163871 ChemDiv2_004476 COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L11 compound treatment 0.215 0.00359 0.11 0.203 0.0156 0.9 0.7171 0.7877 1724687 ChemDiv2_004477 COc1cc2nc(oc(=O)c2cc1OC)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L12 compound treatment 0.14 -0.0714 -2.2 0.139 -0.0484 -2.79 -3.5278 -0.9929 1985766 ChemDiv2_004478 COc1ccccc1c2nc(SCC(=O)c3ccc(O)c(O)c3)n[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L13 compound treatment 0.231 0.0196 0.6 0.229 0.0416 2.41 2.127 0.8577 1985767 ChemDiv2_004479 CC(C)C1Cc2c(CO1)sc3nc(SCC(=O)O)n(Cc4ccccc4)c(=O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L14 compound treatment 0.197 -0.0144 -0.44 0.189 0.00165 0.1 -0.2461 -0.5431 1985768 ChemDiv2_004480 Cc1ccc2n(CC(O)Cn3c(C)cc(C)nc3=O)c4C(=O)CCCc4c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L15 compound treatment 0.199 -0.0124 -0.38 0.202 0.0146 0.85 0.3283 0.3538 1044826 ChemDiv2_004481 OC(=O)CCc1ccc([nH]1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L16 compound treatment 0.221 0.00959 0.3 0.204 0.0166 0.96 0.8885 0.8834 1985769 ChemDiv2_004482 CCCc1nnc(NC2=NS(=O)(=O)c3ccccc23)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L17 compound treatment 0.202 -0.00941 -0.29 0.194 0.00665 0.38 0.0668 0.1391 1985770 ChemDiv2_004483 COC(=O)C1C2OC3(CN(C4CCCCC4)C(=O)C13)C=C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L18 compound treatment 0.191 -0.0204 -0.63 0.182 -0.00535 -0.31 -0.6625 -0.9468 1985771 ChemDiv2_004484 COC(=O)C1C2OC3(CN(Cc4ccccc4)C(=O)C13)C=C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L19 compound treatment 0.191 -0.0204 -0.63 0.185 -0.00235 -0.14 -0.5399 -0.8408 1182139 ChemDiv2_004485 CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCN(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L20 compound treatment 0.196 -0.0154 -0.47 0.185 -0.00235 -0.14 -0.4312 -0.8748 1875288 ChemDiv2_004486 O=C(CCCN1C(=O)c2ccccc2C1=O)Nc3ccc(cc3)S(=O)(=O)Nc4ncccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L21 compound treatment 0.203 -0.00841 -0.26 0.191 0.00365 0.21 -0.0339 -0.1018 1985772 ChemDiv2_004487 CN1CCc2c(C1=O)n(CC(O)Cn3nnc4ccccc34)c5ccccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L22 compound treatment 0.202 -0.00941 -0.29 0.184 -0.00335 -0.19 -0.3416 -0.981 1985773 ChemDiv2_004488 Cc1nn(CC(=O)N2CCCC2)c(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L23 mock treatment 0.203 -0.00841 -0.26 0.186 -0.00135 -0.08 -0.2381 -0.8816 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 L24 mock treatment 0.205 -0.00641 -0.2 0.186 -0.00135 -0.08 -0.1946 -0.9182 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M01 compound treatment 0.227 0.0156 0.48 0.211 0.0236 1.37 1.3048 0.9014 1430763 ChemDiv2_004489 Oc1c(ccc2cccnc12)C(NC(=O)C3CCCCC3)c4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M02 compound treatment 0.203 -0.00841 -0.26 0.194 0.00665 0.38 0.0886 0.1914 1480832 ChemDiv2_004490 CCN1CCn2c3C1CCCc3c4cc(C)ccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M03 compound treatment 0.198 -0.0134 -0.41 0.184 -0.00335 -0.19 -0.4286 -0.9407 1985774 ChemDiv2_004491 CC1CCCCC1NC(=O)CSc2nnc(COc3ccc(C)cc3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M04 compound treatment 0.195 -0.0164 -0.5 0.186 -0.00135 -0.08 -0.4121 -0.8071 1985775 ChemDiv2_004492 Cc1ccc(c2nc(no2)c3ccccn3)c(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M05 compound treatment 0.207 -0.00441 -0.14 0.187 -3.55E-4 -0.02 -0.1103 -0.8049 1536329 ChemDiv2_004493 COc1cccc(CN2CCN(CC2)C(=O)CC(C)C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M06 compound treatment 0.212 5.94E-4 0.02 0.189 0.00165 0.1 0.0801 0.8278 1985776 ChemDiv2_004494 CN1C(=O)C(C2C3CCCCC31Oc4ccccc24)C(=O)NC(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M07 compound treatment 0.199 -0.0124 -0.38 0.185 -0.00235 -0.14 -0.366 -0.9035 1411616 ChemDiv2_004495 COc1ccccc1N2CCN(CC2)c3nc4ccccc4n5c(C)nnc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M08 compound treatment 0.196 -0.0154 -0.47 0.187 -3.55E-4 -0.02 -0.3495 -0.737 1985777 ChemDiv2_004496 Clc1ccc(cc1)N2CC(CC2=O)C(=O)OCCNC3=NS(=O)(=O)c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M09 compound treatment 0.206 -0.00541 -0.17 0.193 0.00565 0.33 0.113 0.3087 1985778 ChemDiv2_004497 CC(C)C(=O)Nc1ccc(cc1)c2nc3ccccc3c(=O)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M10 compound treatment 0.175 -0.0364 -1.12 0.165 -0.0224 -1.29 -1.7047 -0.9975 1985779 ChemDiv2_004498 CC(=O)Nc1ccc(Oc2nc(nc3ccccc23)c4ccccc4F)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M11 compound treatment 0.202 -0.00941 -0.29 0.185 -0.00235 -0.14 -0.3007 -0.9408 1375696 ChemDiv2_004499 Cc1cc(=O)oc2cc(Oc3nc(nc4ccccc34)c5cccnc5)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M12 compound treatment 0.206 -0.00541 -0.17 0.183 -0.00435 -0.25 -0.2954 -0.9798 1985780 ChemDiv2_004500 Cn1c(=O)[nH]c(=O)c2n(Cc3ccccc3F)cnc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M13 compound treatment 0.21 -0.00141 -0.04 0.198 0.0106 0.61 0.4042 0.6557 1985781 ChemDiv2_004501 CCC1S/C(=N\CC=C)/N(C1=O)S(=O)(=O)c2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M14 compound treatment 0.204 -0.00741 -0.23 0.201 0.0136 0.79 0.3962 0.483 1985782 ChemDiv2_004502 C(Sc1nnnn1C2CCCCC2)c3nc(no3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M15 compound treatment 0.197 -0.0144 -0.44 0.189 0.00165 0.1 -0.2461 -0.5431 1328510 ChemDiv2_004503 COC(=O)C1=C(C)Nc2c(C1c3ccc(Br)cc3)c(=O)n(C)c(=O)n2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M16 compound treatment 0.206 -0.00541 -0.17 0.186 -0.00135 -0.08 -0.1729 -0.9409 1672502 ChemDiv2_004504 COC(=O)C(C1CCCC1)C(=O)Nc2cc(C)on2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M17 compound treatment 0.193 -0.0184 -0.57 0.187 -3.55E-4 -0.02 -0.4148 -0.7322 1985783 ChemDiv2_004505 COc1cc(CNCCC2CCOC(C)(C)C2)ccc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M18 compound treatment 0.202 -0.00941 -0.29 0.187 -3.55E-4 -0.02 -0.219 -0.7553 1985784 ChemDiv2_004506 CSc1nc(C)cc(SCCOC(=O)Nc2ccccc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M19 compound treatment 0.206 -0.00541 -0.17 0.183 -0.00435 -0.25 -0.2954 -0.9798 1985785 ChemDiv2_004507 CCN1C(=C(NC(=O)c2ccccc2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M20 compound treatment 0.194 -0.0174 -0.54 0.191 0.00365 0.21 -0.2297 -0.3992 1152621 ChemDiv2_004508 Cc1cc2ncn(CC(O)COCC3CCC=CC3)c2cc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M21 compound treatment 0.187 -0.0244 -0.75 0.193 0.00565 0.33 -0.3002 -0.3668 1333370 ChemDiv2_004509 CCCc1nc(NC)nc(n1)c2ccccc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M22 compound treatment 0.196 -0.0154 -0.47 0.178 -0.00935 -0.54 -0.7171 -0.9979 1985786 ChemDiv2_004510 Cc1nn(CC(=O)NCC2CCCO2)c(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M23 mock treatment 0.189 -0.0224 -0.69 0.183 -0.00435 -0.25 -0.6651 -0.9067 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 M24 mock treatment 0.2 -0.0114 -0.35 0.169 -0.0184 -1.06 -0.9977 -0.8934 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N01 compound treatment 0.233 0.0216 0.66 0.205 0.0176 1.02 1.1903 0.9785 1985787 ChemDiv2_004511 NC(=O)CSc1nc(SCC(=O)N)c2c3CCCCc3[nH]c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N02 compound treatment 0.198 -0.0134 -0.41 0.191 0.00365 0.21 -0.1427 -0.3082 1985788 ChemDiv2_004512 Oc1nc(CN2CCC(Cc3ccccc3)CC2)nc4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N03 compound treatment 0.211 -4.06E-4 -0.01 0.219 0.0316 1.83 1.2836 0.7023 1847184 ChemDiv2_004513 CCc1nnc(NC(=O)c2sc3nc4CCCCCCc4cc3c2N)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N04 compound treatment 0.186 -0.0254 -0.78 0.185 -0.00235 -0.14 -0.6487 -0.8179 1985789 ChemDiv2_004514 Nc1cc(=O)nc(SCC(=O)N2c3ccccc3Sc4ccccc24)n1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N05 compound treatment 0.193 -0.0184 -0.57 0.188 6.45E-4 0.04 -0.3739 -0.6591 1985790 ChemDiv2_004515 C=CCn1c(NCc2c[nH]c3ccccc23)nc4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N06 compound treatment 0.238 0.0266 0.82 0.229 0.0416 2.41 2.2792 0.8971 1985791 ChemDiv2_004516 CCc1ccc2n(C)c3nc4ccccc4nc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N07 compound treatment 0.198 -0.0134 -0.41 0.192 0.00465 0.27 -0.1018 -0.207 1985792 ChemDiv2_004517 CS(=O)(=O)CCC(N1C(=O)c2ccccc2C1=O)C(=O)Oc3cccc4cccnc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N08 compound treatment 0.208 -0.00341 -0.1 0.195 0.00765 0.44 0.2382 0.5248 1985793 ChemDiv2_004518 O=C(CCSc1nnc2scc(c3ccccc3)n12)Nc4nc(ns4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N09 compound treatment 0.192 -0.0194 -0.6 0.191 0.00365 0.21 -0.2731 -0.4316 1985794 ChemDiv2_004519 O=C(NCCCN1CCOCC1)C2c3ccccc3Oc4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N10 compound treatment 0.199 -0.0124 -0.38 0.194 0.00665 0.38 0.0016 0.003 1985795 ChemDiv2_004520 C(c1nc(no1)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N11 compound treatment 0.198 -0.0134 -0.41 0.186 -0.00135 -0.08 -0.3469 -0.8266 1985796 ChemDiv2_004521 COC(=O)CSc1nc(c2ccccc2)c3cc(Cl)ccc3n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N12 compound treatment 0.203 -0.00841 -0.26 0.194 0.00665 0.38 0.0886 0.1914 1985797 ChemDiv2_004522 Clc1ccccc1c2nc(SCC(=O)NC3CCCCC3)n[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N13 compound treatment 0.202 -0.00941 -0.29 0.188 6.45E-4 0.04 -0.1782 -0.611 1985798 ChemDiv2_004523 COc1ccccc1NC(=O)CSc2nc3sc4COC(C)(C)Cc4c3c(=O)n2c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N14 compound treatment 0.185 -0.0264 -0.81 0.187 -3.55E-4 -0.02 -0.5887 -0.7247 1985799 ChemDiv2_004524 C(NC1CCCC1)c2nc(no2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N15 compound treatment 0.239 0.0276 0.85 0.213 0.0256 1.48 1.6475 0.9651 1985800 ChemDiv2_004525 Cc1ccc(Nc2nc(N)nc(CSc3nnnn3c4ccccc4)n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N16 compound treatment 0.191 -0.0204 -0.63 0.184 -0.00335 -0.19 -0.5808 -0.8842 1162021 ChemDiv2_004526 Cc1cc2nc(SCC(=O)NCCN3CCCCC3)[nH]c2cc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N17 compound treatment 0.186 -0.0254 -0.78 0.18 -0.00735 -0.42 -0.8529 -0.959 1985801 ChemDiv2_004527 C(Sc1nc2cccnc2[nH]1)c3ccc(CSc4nc5cccnc5[nH]4)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N18 compound treatment 0.2 -0.0114 -0.35 0.189 0.00165 0.1 -0.1809 -0.4976 1985802 ChemDiv2_004528 COC(=O)C1C2OC3(CN(C(=O)C13)c4cccc(C)c4)C=C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N19 compound treatment 0.181 -0.0304 -0.94 0.178 -0.00935 -0.54 -1.0433 -0.966 1250041 ChemDiv2_004529 CCOC(=O)c1cnc2c(C)cc(C)cc2c1NCCN(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N20 compound treatment 0.199 -0.0124 -0.38 0.185 -0.00235 -0.14 -0.366 -0.9035 1875317 ChemDiv2_004530 CCn1c(N)c(sc1=S)C(=O)NC2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N21 compound treatment 0.187 -0.0244 -0.75 0.179 -0.00835 -0.48 -0.872 -0.9772 1985803 ChemDiv2_004531 CN1CCc2c(C1=O)n(CC(O)CNC3CCCC3)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N22 compound treatment 0.193 -0.0184 -0.57 0.185 -0.00235 -0.14 -0.4965 -0.8527 1985804 ChemDiv2_004532 O=C(Cn1nc(c2ccccc2)c3ccccc3c1=O)NCCN4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N23 mock treatment 0.198 -0.0134 -0.41 0.176 -0.0114 -0.66 -0.7553 -0.975 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 N24 mock treatment 0.222 0.0106 0.33 0.189 0.00165 0.1 0.2976 0.8768 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O01 compound treatment 0.225 0.0136 0.42 0.198 0.0106 0.61 0.7304 0.9823 1551753 ChemDiv2_004533 O=S1(=O)CC(Sc2nc3ccccc3[nH]2)C=C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O02 compound treatment 0.209 -0.00241 -0.07 0.189 0.00165 0.1 0.0149 0.1234 1985805 ChemDiv2_004534 Oc1cc(=O)[nH]c(SCC(=O)NCC=C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O03 compound treatment 0.198 -0.0134 -0.41 0.185 -0.00235 -0.14 -0.3877 -0.893 1985806 ChemDiv2_004535 Cc1c(C)c2ccccc2n1C(=O)CSc3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O04 compound treatment 0.202 -0.00941 -0.29 0.188 6.45E-4 0.04 -0.1782 -0.611 1557975 ChemDiv2_004536 CC(C)(C)N1COc2ccc3c4C(=O)c5ccccc5C(=O)c4oc3c2C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O05 compound treatment 0.208 -0.00341 -0.1 0.189 0.00165 0.1 -0.0069 -0.0487 1309082 ChemDiv2_004537 CC(C)CC(=O)N1CCN(Cc2ccc3OCOc3c2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O06 compound treatment 0.217 0.00559 0.17 0.195 0.00765 0.44 0.4339 0.9156 1985807 ChemDiv2_004538 Cn1c(=O)[nH]c(=O)c2n(CCOc3ccccc3)c(N)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O07 compound treatment 0.204 -0.00741 -0.23 0.195 0.00765 0.44 0.1512 0.3043 1985808 ChemDiv2_004539 CCN1CCN(CC1)c2nc3ccccc3n4c(C)nnc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O08 compound treatment 0.195 -0.0164 -0.5 0.177 -0.0104 -0.6 -0.7797 -0.9964 1184970 ChemDiv2_004540 Cc1cc(C)n(n1)C(=O)CN2C(=O)CN=C(c3ccccc3)c4cc(Br)ccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O09 compound treatment 0.212 5.94E-4 0.02 0.189 0.00165 0.1 0.0801 0.8278 1182653 ChemDiv2_004541 O=C1N(C(=O)c2ncccc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O10 compound treatment 0.206 -0.00541 -0.17 0.195 0.00765 0.44 0.1947 0.4126 1985809 ChemDiv2_004542 COc1ccc(cc1)c2cc(nc(n2)N3CCOCC3)c4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O11 compound treatment 0.205 -0.00641 -0.2 0.186 -0.00135 -0.08 -0.1946 -0.9182 1206364 ChemDiv2_004543 O=c1c2c3CCCCc3sc2nc4ccc(nn14)N5CCCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O12 compound treatment 0.206 -0.00541 -0.17 0.184 -0.00335 -0.19 -0.2546 -0.9971 1007732 ChemDiv2_004544 Cn1c(Oc2ccccc2)nc3n(C)c(=O)n(C)c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O13 compound treatment 0.215 0.00359 0.11 0.196 0.00865 0.5 0.4312 0.8432 1382933 ChemDiv2_004545 COc1cccc(c1)N(C2CS(=O)(=O)C=C2)C(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O14 compound treatment 0.152 -0.0594 -1.83 0.15 -0.0374 -2.16 -2.8175 -0.9966 1985810 ChemDiv2_004546 C(Sc1nc2ccccc2[nH]1)Sc3nc4ccccc4[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O15 compound treatment 0.204 -0.00741 -0.23 0.185 -0.00235 -0.14 -0.2572 -0.9696 1257928 ChemDiv2_004547 Clc1ccc(cc1)C2C3=C(CCCC3=O)Nc4[nH]c(=O)[nH]c(=O)c24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O16 compound treatment 0.217 0.00559 0.17 0.195 0.00765 0.44 0.4339 0.9156 1253894 ChemDiv2_004548 CCc1cc(=O)oc2cc3occ(C)c3cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O17 compound treatment 0.22 0.00859 0.26 0.197 0.00965 0.56 0.5808 0.9419 1985811 ChemDiv2_004549 OC(=O)C(Cc1ccccc1)Nc2ncnc3sc4CCCc4c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O18 compound treatment 0.205 -0.00641 -0.2 0.182 -0.00535 -0.31 -0.358 -0.9763 1580435 ChemDiv2_004550 Clc1ccccc1Oc2coc3cc(OC(=O)OCC=C)ccc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O19 compound treatment 0.201 -0.0104 -0.32 0.184 -0.00335 -0.19 -0.3633 -0.9711 1985812 ChemDiv2_004551 COc1ccc(cc1)C(=O)NC2=C(N(CC=C)S(=O)(=O)c3ccccc23)C(=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O20 compound treatment 0.198 -0.0134 -0.41 0.189 0.00165 0.1 -0.2244 -0.5302 1985813 ChemDiv2_004552 CC(=O)Nc1ccccc1C(=O)OCC(=O)Nc2nc3ccccc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O21 compound treatment 0.194 -0.0174 -0.54 0.178 -0.00935 -0.54 -0.7606 -1.0 1533133 ChemDiv2_004553 COC(=O)Oc1ccc2c(=O)c(Oc3ccc(C)cc3)coc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O22 compound treatment 0.209 -0.00241 -0.07 0.185 -0.00235 -0.14 -0.1485 -0.9591 1985814 ChemDiv2_004554 CCN(CC)C(=O)c1ccc(NC(=O)Cn2nc(c3ccccc3)c4ccccc4c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O23 mock treatment 0.203 -0.00841 -0.26 0.18 -0.00735 -0.42 -0.4832 -0.9716 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 O24 mock treatment 0.225 0.0136 0.42 0.201 0.0136 0.79 0.8529 0.956 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P01 compound treatment 0.244 0.0326 1.0 0.247 0.0596 3.45 3.1448 0.8765 1985815 ChemDiv2_004555 COC(=O)COc1ccc(Oc2cc(C)nc(SC)n2)nn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P02 compound treatment 0.244 0.0326 1.0 0.216 0.0286 1.65 1.8787 0.9712 1871822 ChemDiv2_004556 COc1ccc(Nc2nc(N)nc(CC(=O)CSc3ccc(C)cc3)n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P03 compound treatment 0.257 0.0456 1.4 0.253 0.0656 3.79 3.6726 0.9085 1850722 ChemDiv2_004557 COc1ccc(CCNC(=O)CSc2nnc(c3ccco3)c(n2)c4ccco4)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P04 compound treatment 0.238 0.0266 0.82 0.222 0.0346 2.0 1.9933 0.9221 1882631 ChemDiv2_004558 CCC(Sc1nc(=O)cc(N)n1c2cccc(C)c2)C(=O)Nc3nnc(C)s3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P05 compound treatment 0.249 0.0376 1.16 0.233 0.0456 2.64 2.6818 0.9316 1985816 ChemDiv2_004559 Clc1ccc(NC(=O)COc2ccccc2)cc1c3nc4ccccc4c(=O)o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P06 compound treatment 0.16 -0.0514 -1.58 0.145 -0.0424 -2.45 -2.8478 -0.9777 1985817 ChemDiv2_004560 COc1cc(ccc1OC(=O)C)C(=O)Nc2cccc(c2)c3nc4ccccc4[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P07 compound treatment 0.245 0.0336 1.03 0.229 0.0416 2.41 2.4314 0.9288 1985818 ChemDiv2_004561 Cn1c(=O)n(C)c2cn(cc2c1=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P08 compound treatment 0.233 0.0216 0.66 0.234 0.0466 2.69 2.3747 0.8558 1985819 ChemDiv2_004562 C=CCN1C(=O)C(C2C3CCCCC31Oc4ccccc24)C(=O)Nc5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P09 compound treatment 0.226 0.0146 0.45 0.198 0.0106 0.61 0.7521 0.988 1353989 ChemDiv2_004563 COc1ccc2oc(=O)c(cc2c1)c3nc4ccccc4[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P10 compound treatment 0.226 0.0146 0.45 0.216 0.0286 1.65 1.4873 0.8676 1985820 ChemDiv2_004564 CCOc1cccc2c(C)nc(Nc3nc(=O)c4CCCCc4[nH]3)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P11 compound treatment 0.215 0.00359 0.11 0.185 -0.00235 -0.14 -0.018 -0.1028 1381733 ChemDiv2_004565 CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3nnc(s3)C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P12 compound treatment 0.205 -0.00641 -0.2 0.206 0.0186 1.08 0.6222 0.5683 1985821 ChemDiv2_004566 Fc1ccccc1NC(=O)CSc2n[nH]c(n2)c3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P13 compound treatment 0.237 0.0256 0.79 0.216 0.0286 1.65 1.7265 0.9423 1985822 ChemDiv2_004567 CCC1(C)Cc2c(CO1)sc3c2c(=O)n(C)c4nnc(SCC(=O)c5ccccc5)n43 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P14 compound treatment 0.239 0.0276 0.85 0.217 0.0296 1.71 1.8108 0.9476 1985823 ChemDiv2_004568 COc1ccc(CCN(Cc2nc(no2)c3ccccc3)Cc4nc(no4)c5ccccc5)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P15 compound treatment 0.229 0.0176 0.54 0.229 0.0416 2.41 2.0835 0.8451 1985824 ChemDiv2_004569 O=C(CSc1nn(c2ccccc2)c(=S)s1)Nc3nccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P16 compound treatment 0.232 0.0206 0.63 0.221 0.0336 1.94 1.822 0.8914 1985825 ChemDiv2_004570 OC(=O)c1ccc(cc1)C2SCC(=O)N2CCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P17 compound treatment 0.23 0.0186 0.57 0.225 0.0376 2.17 1.9419 0.8637 1289587 ChemDiv2_004571 COc1ccccc1c2coc3cc(OCC(=O)O)ccc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P18 compound treatment 0.234 0.0226 0.69 0.189 0.00165 0.1 0.5585 0.7964 1985826 ChemDiv2_004572 COC(=O)C1C2OC3(CN(C(C)c4ccccc4)C(=O)C13)C=C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P19 compound treatment 0.23 0.0186 0.57 0.215 0.0276 1.6 1.5334 0.9041 1280425 ChemDiv2_004573 CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCN(C)C)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P20 compound treatment 0.246 0.0346 1.06 0.205 0.0176 1.02 1.473 0.9998 1985827 ChemDiv2_004574 COc1ccc(NC(=O)C2C3CC(C)(Oc4ccccc34)N(C)C2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P21 compound treatment 0.232 0.0206 0.63 0.199 0.0116 0.67 0.9235 0.9995 1985828 ChemDiv2_004575 CN1CCc2c(C1=O)n(CC(O)CN(CC=C)CC=C)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P22 compound treatment 0.23 0.0186 0.57 0.21 0.0226 1.31 1.3292 0.9312 1985829 ChemDiv2_004576 O=C(Cn1nc(c2ccccc2)c3ccccc3c1=O)Nc4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P23 mock treatment 0.251 0.0396 1.22 0.206 0.0186 1.08 1.6225 0.9981 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1381 P24 mock treatment 0.215 0.00359 0.11 0.213 0.0256 1.48 1.1256 0.7578 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A01 compound treatment 0.202 0.00963 0.3 0.221 0.031 1.79 1.4741 0.8131 1985830 ChemDiv2_004577 CC(=O)NCc1cc(ccc1C)c2nn(C)c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A02 compound treatment 0.217 0.0246 0.76 0.22 0.03 1.73 1.7594 0.9313 1985831 ChemDiv2_004578 CCNc1nc(OC)nc(n1)N2CCC(Cc3ccccc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A03 compound treatment 0.222 0.0296 0.91 0.219 0.029 1.67 1.8273 0.9592 1985832 ChemDiv2_004579 CCOC(=O)c1ccccc1NC(=O)CN2C(=O)c3cccc4cccc2c34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A04 compound treatment 0.23 0.0376 1.16 0.225 0.035 2.02 2.2463 0.9651 1985833 ChemDiv2_004580 CCOC(=O)c1cc(CC)sc1NC(=O)Cn2c(=O)oc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A05 compound treatment 0.241 0.0486 1.5 0.219 0.029 1.67 2.2405 0.9984 1985834 ChemDiv2_004581 COC(=O)C1CCN(CC1)C(=O)c2sc3ccccc3c2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A06 compound treatment 0.236 0.0436 1.34 0.22 0.03 1.73 2.1726 0.9921 1985835 ChemDiv2_004582 OCCN(CCO)S(=O)(=O)c1cccc2cccnc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A07 compound treatment 0.232 0.0396 1.22 0.252 0.062 3.58 3.3926 0.8973 1257855 ChemDiv2_004583 CCc1ccc(cc1)c2cc(C(=O)Nc3ccc(cc3)S(=O)(=O)NC(=O)C)c4ccccc4n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A08 compound treatment 0.25 0.0576 1.77 0.245 0.055 3.17 3.4981 0.9621 1337005 ChemDiv2_004584 CCOc1nsnc1N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A09 compound treatment 0.265 0.0726 2.23 0.265 0.075 4.33 4.6412 0.9526 1730937 ChemDiv2_004585 CC(C)(C)C1CCc2c(C(=O)N)c(NC(=O)CCC(=O)O)sc2C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A10 compound treatment 0.285 0.0926 2.85 0.257 0.067 3.87 4.7494 0.9887 1985836 ChemDiv2_004586 COc1cccc(c1)[C@@H]2Nc3ccc(cc3[C@@H]4C=CC[C@@H]42)S(=O)(=O)Nc5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A11 compound treatment 0.205 0.0126 0.39 0.204 0.014 0.81 0.845 0.9438 1985837 ChemDiv2_004587 CN(C)C(=O)c1sc(NC(=O)C2CC2c3ccc(cc3)C(C)(C)C)nc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A12 compound treatment 0.226 0.0336 1.03 0.217 0.027 1.56 1.8326 0.9802 1985838 ChemDiv2_004588 Nc1nc(CSc2ncccn2)nc(Nc3ccccc3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A13 compound treatment 0.213 0.0206 0.63 0.197 0.00697 0.4 0.7331 0.9759 1689276 ChemDiv2_004589 COc1cccc2cc(C(=O)Nc3sc(C)c(c3C(=O)N)c4ccccc4)c(=O)oc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A14 compound treatment 0.228 0.0356 1.1 0.213 0.023 1.33 1.7127 0.9955 1985839 ChemDiv2_004590 CC1CCc2c(C1)sc3nnn(CC=C)c(=O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A15 compound treatment 0.207 0.0146 0.45 0.243 0.053 3.06 2.4813 0.8024 1985840 ChemDiv2_004591 Cn1c(=O)n(C)c2cn(c(c3ccccc3)c2c1=O)C(CO)(CO)CO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A16 compound treatment 0.208 0.0156 0.48 0.216 0.026 1.5 1.4003 0.8891 1985841 ChemDiv2_004592 CC1(C)CC(=O)C=C(C1)NCCN2CCN(CC2)C(=O)Cc3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A17 compound treatment 0.218 0.0256 0.79 0.197 0.00697 0.4 0.8418 0.9513 1985842 ChemDiv2_004593 CC(C)n1c(CCC(=O)O)ccc1c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A18 compound treatment 0.235 0.0426 1.31 0.231 0.041 2.37 2.6001 0.9612 1985843 ChemDiv2_004594 CCCCN(C)S(=O)(=O)c1cc(ccc1C)c2nn(C)c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A19 compound treatment 0.198 0.00563 0.17 0.199 0.00897 0.52 0.4885 0.8947 1985844 ChemDiv2_004595 CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A20 compound treatment 0.215 0.0226 0.7 0.219 0.029 1.67 1.6751 0.9244 1985845 ChemDiv2_004596 COc1ccc(cc1)C(=O)n2c(nc3ccccc23)c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A21 compound treatment 0.219 0.0266 0.82 0.229 0.039 2.25 2.1705 0.9063 1985846 ChemDiv2_004597 CC(C)c1cc(C(=O)O)c2cc(Br)ccc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A22 compound treatment 0.208 0.0156 0.48 0.204 0.014 0.81 0.9102 0.9694 1985847 ChemDiv2_004598 CCn1nccc1C(=O)Nc2nccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A23 mock treatment 0.229 0.0366 1.13 0.218 0.028 1.62 1.9387 0.9845 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 A24 mock treatment 0.202 0.00963 0.3 0.218 0.028 1.62 1.3515 0.823 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B01 compound treatment 0.204 0.0116 0.36 0.243 0.053 3.06 2.4161 0.7844 1465260 ChemDiv2_004599 O=C(N1CCN(CC1)C(=O)c2ccc(COc3ccc4CCCc4c3)o2)c5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B02 compound treatment 0.191 -0.00137 -0.04 0.187 -0.00303 -0.18 -0.1538 -0.8533 1985848 ChemDiv2_004600 O=c1[nH]c2ccc(cc2[nH]1)S(=O)(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B03 compound treatment 0.193 6.25E-4 0.02 0.202 0.012 0.69 0.5023 0.7265 1165564 ChemDiv2_004601 COc1ccc(cc1)N2CC(CC2=O)C(=O)NC3CC(C)(C)NC(C)(C)C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B04 compound treatment 0.199 0.00663 0.2 0.188 -0.00203 -0.12 0.061 0.2595 1985849 ChemDiv2_004602 CN(C1CCCCC1)C(=O)c2ccc(cc2)c3nn(C)c(=O)c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B05 compound treatment 0.192 -3.75E-4 -0.01 0.187 -0.00303 -0.18 -0.132 -0.752 1985850 ChemDiv2_004603 CC(C)CCn1cnc2n(C)c(=O)n(C)c(=O)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B06 compound treatment 0.185 -0.00737 -0.23 0.187 -0.00303 -0.18 -0.2843 -0.9919 1985851 ChemDiv2_004604 COc1nc(NCC(C)C)nc(Oc2ccc(=O)n(n2)c3ccccc3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B07 compound treatment 0.19 -0.00237 -0.07 0.189 -0.00103 -0.06 -0.0939 -0.995 1985852 ChemDiv2_004605 COC(=O)C1C2OC3(CN(C(C)C)C(=O)C13)C=C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B08 compound treatment 0.196 0.00363 0.11 0.191 9.67E-4 0.06 0.1183 0.9489 1985853 ChemDiv2_004606 CC1CC(C)CN(Cc2nc(N)nc(Nc3ccccc3)n2)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B09 compound treatment 0.159 -0.0334 -1.03 0.152 -0.038 -2.2 -2.2792 -0.94 1985854 ChemDiv2_004607 Cc1cccc(C)c1N(CC(O)Cn2c3ccccc3c4ccccc24)S(=O)(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B10 compound treatment 0.192 -3.75E-4 -0.01 0.193 0.00297 0.17 0.113 0.658 1985855 ChemDiv2_004608 Cc1nnc(SCc2cc(=O)n3ncnc3[nH]2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B11 compound treatment 0.185 -0.00737 -0.23 0.186 -0.00403 -0.23 -0.3251 -0.9999 1985856 ChemDiv2_004609 CCOc1cc(ccc1OCc2cccc(F)c2)C3NC(CS3)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B12 compound treatment 0.193 6.25E-4 0.02 0.195 0.00497 0.29 0.2164 0.7528 1985857 ChemDiv2_004610 CCCCC(=O)N1CCN(CC1)c2cc(C)c(cc2F)C(=O)CC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B13 compound treatment 0.193 6.25E-4 0.02 0.183 -0.00703 -0.41 -0.2737 -0.6729 1985858 ChemDiv2_004611 CCC(Oc1ccccc1)c2nc(no2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B14 compound treatment 0.234 0.0416 1.28 0.228 0.038 2.19 2.4558 0.9672 1985859 ChemDiv2_004612 Cc1cc(C)cc(CC(CC(=O)Nc2nccs2)C(=O)Nc3nccs3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B15 compound treatment 0.188 -0.00437 -0.13 0.183 -0.00703 -0.41 -0.3824 -0.8936 1985860 ChemDiv2_004613 CN(C)c1ccc(CNc2nc3ccccc3n2CC=C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B16 compound treatment 0.196 0.00363 0.11 0.199 0.00897 0.52 0.445 0.8401 1985861 ChemDiv2_004614 COC(=O)CCC(=O)c1oc2ccc(Br)cc2c1N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B17 compound treatment 0.192 -3.75E-4 -0.01 0.194 0.00397 0.23 0.1539 0.6707 1985862 ChemDiv2_004615 COc1ccc(cc1OC)S(=O)(=O)N2Cc3ccccc3CC2C(=O)N4CCCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B18 compound treatment 0.171 -0.0214 -0.66 0.179 -0.011 -0.64 -0.9155 -0.9999 1985863 ChemDiv2_004616 Clc1ccc(cc1)C2C=C(Nc3nc(nn23)C(=O)N4CCOCC4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B19 compound treatment 0.186 -0.00637 -0.2 0.192 0.00197 0.11 -0.0583 -0.2573 1985864 ChemDiv2_004617 CC1CC(C)CN(C1)c2oc(nc2C#N)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B20 compound treatment 0.19 -0.00237 -0.07 0.191 9.67E-4 0.06 -0.0122 -0.1323 1985865 ChemDiv2_004618 Nc1nc2ccccc2n1S(=O)(=O)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B21 compound treatment 0.19 -0.00237 -0.07 0.192 0.00197 0.11 0.0287 0.2123 1985866 ChemDiv2_004619 CN(Cc1ccccc1)C(=O)CN2C(=O)c3cccc4cccc2c34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B22 compound treatment 0.245 0.0526 1.62 0.241 0.051 2.94 3.226 0.9603 1985867 ChemDiv2_004620 Cc1ccc(cc1)S(=O)(=O)N(CC(O)Cn2c3ccccc3c4ccccc24)CC(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B23 mock treatment 0.187 -0.00537 -0.17 0.179 -0.011 -0.64 -0.5675 -0.862 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 B24 mock treatment 0.21 0.0176 0.54 0.198 0.00797 0.46 0.7087 0.9967 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C01 compound treatment 0.212 0.0196 0.6 0.202 0.012 0.69 0.9155 0.9977 1985868 ChemDiv2_004621 CCC(=O)NCc1cc(ccc1C)c2nn(C)c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C02 compound treatment 0.176 -0.0164 -0.5 0.173 -0.017 -0.98 -1.0518 -0.9516 1985869 ChemDiv2_004622 CCNc1nc(nc(n1)N2CCC(Cc3ccccc3)CC2)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C03 compound treatment 0.184 -0.00837 -0.26 0.193 0.00297 0.17 -0.061 -0.1971 1985870 ChemDiv2_004623 CN(C)C(=O)c1ccc(cc1)C2SCC(=O)N2CCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C04 compound treatment 0.167 -0.0254 -0.78 0.18 -0.01 -0.58 -0.9616 -0.9893 1985871 ChemDiv2_004624 Cc1nnc(NC(=O)Cn2c(=O)sc3ccccc23)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C05 compound treatment 0.182 -0.0104 -0.32 0.176 -0.014 -0.81 -0.7988 -0.917 1985872 ChemDiv2_004625 Cc1cccc(N2CCN(CC2)C(=O)C3C(C4OC3C=C4)C(=O)O)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C06 compound treatment 0.219 0.0266 0.82 0.208 0.018 1.04 1.3128 0.9931 1985873 ChemDiv2_004626 Cc1ccc(Cl)cc1NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C07 compound treatment 0.179 -0.0134 -0.41 0.192 0.00197 0.11 -0.2105 -0.4934 1369804 ChemDiv2_004627 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2cnc3ccccc3n2)c4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C08 compound treatment 0.188 -0.00437 -0.13 0.187 -0.00303 -0.18 -0.219 -0.9915 1731466 ChemDiv2_004628 C(Oc1nsnc1N2CCOCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C09 compound treatment 0.181 -0.0114 -0.35 0.182 -0.00803 -0.46 -0.5755 -0.9903 1729202 ChemDiv2_004629 O=C(N1CCc2ccccc2C1)c3cc4ccccc4c(=O)o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C10 compound treatment 0.213 0.0206 0.63 0.217 0.027 1.56 1.5499 0.9216 1985874 ChemDiv2_004630 Brc1ccc(cc1)N2OC3C(C2c4cccnc4)C(=O)N(C3=O)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C11 compound treatment 0.199 0.00663 0.2 0.2 0.00997 0.58 0.5511 0.9025 1985875 ChemDiv2_004631 CCOc1ccc(cc1)C(=O)Nc2cnn(Cc3ccc(F)cc3)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C12 compound treatment 0.184 -0.00837 -0.26 0.182 -0.00803 -0.46 -0.5102 -0.9614 1985876 ChemDiv2_004632 Cc1cc2nc(SCCOC(=O)CN3C(=O)c4ccccc4C3=O)nc(C)c2cc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C13 compound treatment 0.179 -0.0134 -0.41 0.177 -0.013 -0.75 -0.8232 -0.9596 1985877 ChemDiv2_004633 COC(=O)Nc1cc(C)nc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C14 compound treatment 0.181 -0.0114 -0.35 0.186 -0.00403 -0.23 -0.4121 -0.9805 1985878 ChemDiv2_004634 CCCn1nnc2sc3CC(C)CCc3c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C15 compound treatment 0.178 -0.0144 -0.44 0.181 -0.00903 -0.52 -0.6816 -0.9966 1985879 ChemDiv2_004635 COc1ccc(CCn2cc3n(C)c(=O)n(C)c(=O)c3c2c4ccccc4)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C16 compound treatment 0.167 -0.0254 -0.78 0.175 -0.015 -0.87 -1.1658 -0.9986 1985880 ChemDiv2_004636 CCn1c(SCc2nc(O)c3ccccc3n2)nc4ccccc4c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C17 compound treatment 0.188 -0.00437 -0.13 0.196 0.00597 0.34 0.1485 0.4015 1985881 ChemDiv2_004637 OC(=O)CCc1ccc(c2cccs2)n1Cc3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C18 compound treatment 0.177 -0.0154 -0.47 0.175 -0.015 -0.87 -0.9483 -0.9592 1985882 ChemDiv2_004638 Cc1ccc(cc1S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c4n[nH]c(=O)c5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C19 compound treatment 0.152 -0.0404 -1.24 0.153 -0.037 -2.14 -2.3905 -0.9665 1985883 ChemDiv2_004639 COc1ccc(Nc2nc(nc3ccccc23)N4CCCC4)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C20 compound treatment 0.188 -0.00437 -0.13 0.184 -0.00603 -0.35 -0.3416 -0.9143 1985884 ChemDiv2_004640 Nc1nc(SCc2ccccc2Cl)n[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C21 compound treatment 0.181 -0.0114 -0.35 0.185 -0.00503 -0.29 -0.4529 -0.9958 1985885 ChemDiv2_004641 CCNc1nc(Cl)nc(Oc2ccc(=O)n(n2)c3ccccc3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C22 compound treatment 0.179 -0.0134 -0.41 0.182 -0.00803 -0.46 -0.619 -0.9982 1985886 ChemDiv2_004642 COC(=O)c1ccccc1NC(=O)CSc2ccccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C23 mock treatment 0.176 -0.0164 -0.5 0.178 -0.012 -0.7 -0.8476 -0.9875 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 C24 mock treatment 0.201 0.00863 0.27 0.197 0.00697 0.4 0.4721 0.9796 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D01 compound treatment 0.185 -0.00737 -0.23 0.229 0.039 2.25 1.4311 0.6326 1440675 ChemDiv2_004643 Brc1cnn(Cc2ccc(cc2)C(=O)N3CCN(CC3)C(=O)c4ccco4)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D02 compound treatment 0.188 -0.00437 -0.13 0.189 -0.00103 -0.06 -0.1373 -0.9331 1007736 ChemDiv2_004644 Cn1c(OCc2ccccc2)nc3n(C)c(=O)n(C)c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D03 compound treatment 0.188 -0.00437 -0.13 0.193 0.00297 0.17 0.026 0.1194 1356215 ChemDiv2_004645 S=c1sc2c(ncnc2n1c3ccccc3)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D04 compound treatment 0.187 -0.00537 -0.17 0.193 0.00297 0.17 0.0043 0.018 1985887 ChemDiv2_004646 Cn1nc(c2ccc(cc2)C(=O)NCCN3CCOCC3)c4ccccc4c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D05 compound treatment 0.192 -3.75E-4 -0.01 0.196 0.00597 0.34 0.2355 0.6831 1985888 ChemDiv2_004647 COC(=O)c1ccc(NC(=O)Cn2c(nc3ccccc23)c4cncs4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D06 compound treatment 0.183 -0.00937 -0.29 0.188 -0.00203 -0.12 -0.2869 -0.9216 1363845 ChemDiv2_004648 OC(=O)c1ccccc1C(=O)n2cnc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D07 compound treatment 0.187 -0.00537 -0.17 0.182 -0.00803 -0.46 -0.445 -0.9034 1985889 ChemDiv2_004649 CCOC(=O)C1C2OC3(CN(C(=O)C13)c4ccc(Cl)c(F)c4)C=C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D08 compound treatment 0.185 -0.00737 -0.23 0.188 -0.00203 -0.12 -0.2434 -0.9531 1985890 ChemDiv2_004650 Cc1ccc(Nc2nc(N)nc(CSc3nnc(o3)c4ccncc4)n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D09 compound treatment 0.224 0.0316 0.97 0.193 0.00297 0.17 0.8089 0.8191 1985891 ChemDiv2_004651 COc1cc(cc(OC)c1OC)c2nc3n(ncc3c(=O)[nH]2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D10 compound treatment 0.182 -0.0104 -0.32 0.18 -0.01 -0.58 -0.6354 -0.9605 1985892 ChemDiv2_004652 CCN1C(=O)c2ccc(cc2C1=O)c3nc4ccccc4c(=O)o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D11 compound treatment 0.186 -0.00637 -0.2 0.183 -0.00703 -0.41 -0.4259 -0.9442 1985893 ChemDiv2_004653 CCOC(=O)COc1ccc(cc1OC)C2NC(CS2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D12 compound treatment 0.197 0.00463 0.14 0.195 0.00497 0.29 0.3034 0.9476 1985894 ChemDiv2_004654 Cc1ccc(OCc2nc(C#N)c(NCC=C)o2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D13 compound treatment 0.191 -0.00137 -0.04 0.182 -0.00803 -0.46 -0.358 -0.7684 1985895 ChemDiv2_004655 Cc1nnc(SCC(=O)c2c(C)[nH]c3ccccc23)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D14 compound treatment 0.195 0.00263 0.08 0.194 0.00397 0.23 0.2191 0.9019 1985896 ChemDiv2_004656 CC1(C)CC(CCC(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3)C(=O)O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D15 compound treatment 0.186 -0.00637 -0.2 0.187 -0.00303 -0.18 -0.2625 -0.9984 1985897 ChemDiv2_004657 Cc1ccc(cc1)C2N(C(=O)c3oc4ccccc4c(=O)c23)c5nccs5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D16 compound treatment 0.183 -0.00937 -0.29 0.181 -0.00903 -0.52 -0.5728 -0.9609 1985898 ChemDiv2_004658 CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(c3ccccc3)c4ccc(O)cc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D17 compound treatment 0.188 -0.00437 -0.13 0.191 9.67E-4 0.06 -0.0557 -0.3821 1985899 ChemDiv2_004659 Cc1noc(C)c1CSc2nc3ccccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D18 compound treatment 0.186 -0.00637 -0.2 0.188 -0.00203 -0.12 -0.2217 -0.97 1985900 ChemDiv2_004660 CCS(=O)(=O)n1nc(nc1N)C(=O)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D19 compound treatment 0.188 -0.00437 -0.13 0.189 -0.00103 -0.06 -0.1373 -0.9331 1985901 ChemDiv2_004661 CCOc1ccc(cc1)c2nc(C#N)c(o2)N3CCN(CC)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D20 compound treatment 0.177 -0.0154 -0.47 0.176 -0.014 -0.81 -0.9075 -0.9671 1985902 ChemDiv2_004662 CCCCN1C(=O)C(O)(CC(=O)c2ccco2)c3cc(Br)ccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D21 compound treatment 0.19 -0.00237 -0.07 0.191 9.67E-4 0.06 -0.0122 -0.1323 1985903 ChemDiv2_004663 CCOc1ccccc1NC(=O)CN2C(=O)c3cccc4cccc2c34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D22 compound treatment 0.183 -0.00937 -0.29 0.18 -0.01 -0.58 -0.6137 -0.9481 1985904 ChemDiv2_004664 CC(=O)N1CCC(CC1)C(=O)Nc2nc(ns2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D23 mock treatment 0.189 -0.00337 -0.1 0.187 -0.00303 -0.18 -0.1973 -0.9688 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 D24 mock treatment 0.19 -0.00237 -0.07 0.192 0.00197 0.11 0.0287 0.2123 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E01 compound treatment 0.187 -0.00537 -0.17 0.191 9.67E-4 0.06 -0.0774 -0.4436 1985905 ChemDiv2_004665 CCc1ccc(OCc2nc(no2)c3ccncc3)c(Br)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E02 compound treatment 0.189 -0.00337 -0.1 0.189 -0.00103 -0.06 -0.1156 -0.9655 1985906 ChemDiv2_004666 Cc1cc(NC(=O)COC(=O)Cn2ccc(=O)[nH]c2=O)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E03 compound treatment 0.186 -0.00637 -0.2 0.188 -0.00203 -0.12 -0.2217 -0.97 1985907 ChemDiv2_004667 CCN(CC)c1ncnc2c1sc3nc(C)cc(C)c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E04 compound treatment 0.187 -0.00537 -0.17 0.184 -0.00603 -0.35 -0.3633 -0.9419 1985908 ChemDiv2_004668 OC(=O)c1ccc(COc2ccc(cc2)C3C4=C(CCCC4=O)OC5=C3C(=O)CCC5)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E05 compound treatment 0.185 -0.00737 -0.23 0.205 0.015 0.86 0.4509 0.5045 1985909 ChemDiv2_004669 NS(=O)(=O)c1ccc(NC(=O)c2cc(nc3ccccc23)c4ccc5OCOc5c4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E06 compound treatment 0.181 -0.0114 -0.35 0.187 -0.00303 -0.18 -0.3713 -0.9489 1985910 ChemDiv2_004670 O=C(N1CCCCC1)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E07 compound treatment 0.19 -0.00237 -0.07 0.184 -0.00603 -0.35 -0.2981 -0.8371 1307325 ChemDiv2_004671 Cc1cc(NC(=O)CCCC(=O)O)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E08 compound treatment 0.193 6.25E-4 0.02 0.184 -0.00603 -0.35 -0.2328 -0.6671 1985911 ChemDiv2_004672 CCCN1C(=O)SC(CC(=O)Nc2ccccc2)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E09 compound treatment 0.199 0.00663 0.2 0.192 0.00197 0.11 0.2244 0.9619 1880677 ChemDiv2_004673 COc1cc(cc(OC)c1OC)c2cc(C(=O)O)c3cc(Br)ccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E10 compound treatment 0.193 6.25E-4 0.02 0.189 -0.00103 -0.06 -0.0286 -0.4563 1985912 ChemDiv2_004674 CCN(C)CCc1c[nH]c2ccc(OC)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E11 compound treatment 0.192 -3.75E-4 -0.01 0.197 0.00697 0.4 0.2764 0.6866 1985913 ChemDiv2_004675 Fc1cccc(Cl)c1Cn2ccc(NC(=O)c3cc4ccccc4oc3=O)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E12 compound treatment 0.205 0.0126 0.39 0.199 0.00897 0.52 0.6408 0.9899 1985914 ChemDiv2_004676 CN(C(=O)C(OC(=O)C)c1ccccc1)c2nnc(s2)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E13 compound treatment 0.193 6.25E-4 0.02 0.178 -0.012 -0.7 -0.4779 -0.6873 1985915 ChemDiv2_004677 O=C(Nc1nnc(s1)c2ccncc2)C3c4ccccc4Oc5ccccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E14 compound treatment 0.231 0.0386 1.19 0.228 0.038 2.19 2.3906 0.9585 1985916 ChemDiv2_004678 O=C(Cn1nnc2sc3CCCCc3c2c1=O)OCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E15 compound treatment 0.19 -0.00237 -0.07 0.185 -0.00503 -0.29 -0.2572 -0.8581 1985917 ChemDiv2_004679 Clc1ccc(cc1)c2noc(COc3ccc4OCOc4c3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E16 compound treatment 0.184 -0.00837 -0.26 0.186 -0.00403 -0.23 -0.3469 -0.9987 1985918 ChemDiv2_004680 Cn1c(=O)n(C)c2ncn(CC(O)CN3C(=O)c4ccccc4S3(=O)=O)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E17 compound treatment 0.219 0.0266 0.82 0.225 0.035 2.02 2.0071 0.921 1985919 ChemDiv2_004681 COc1ccc(cc1)c2ccc(CCC(=O)O)n2c3ccc(cc3)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E18 compound treatment 0.195 0.00263 0.08 0.191 9.67E-4 0.06 0.0966 0.9838 1985920 ChemDiv2_004682 C(Oc1nnc(c2ccccc2)c3ccccc13)c4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E19 compound treatment 0.186 -0.00637 -0.2 0.193 0.00297 0.17 -0.0175 -0.0671 1517029 ChemDiv2_004683 CC(C)NCc1c(O)c(Br)cc2oc3CCCCc3c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E20 compound treatment 0.189 -0.00337 -0.1 0.193 0.00297 0.17 0.0478 0.2384 1985921 ChemDiv2_004684 Cc1ccc(CSc2n[nH]c(N)n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E21 compound treatment 0.188 -0.00437 -0.13 0.195 0.00497 0.29 0.1077 0.3399 1985922 ChemDiv2_004685 CC(C)(C)Nc1nc(Cl)nc(Oc2ccc(=O)n(n2)c3ccccc3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E22 compound treatment 0.222 0.0296 0.91 0.214 0.024 1.38 1.6231 0.9794 1210337 ChemDiv2_004686 Cc1ccc2nc(NC(=O)c3ccc(Cn4cc(Cl)cn4)o3)sc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E23 mock treatment 0.184 -0.00837 -0.26 0.182 -0.00803 -0.46 -0.5102 -0.9614 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 E24 mock treatment 0.194 0.00163 0.05 0.195 0.00497 0.29 0.2382 0.818 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F01 compound treatment 0.195 0.00263 0.08 0.216 0.026 1.5 1.1176 0.7441 1985923 ChemDiv2_004687 CCn1nccc1C(=O)Nc2ccc(C)c(C)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F02 compound treatment 0.191 -0.00137 -0.04 0.188 -0.00203 -0.12 -0.1129 -0.9048 1985924 ChemDiv2_004688 Cn1nc(c2ccc(OCC(=O)N)cc2)c3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F03 compound treatment 0.254 0.0616 1.9 0.212 0.022 1.27 2.2373 0.981 1985925 ChemDiv2_004689 Cc1c(nc(N)c(C#N)c1c2ccco2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F04 compound treatment 0.199 0.00663 0.2 0.193 0.00297 0.17 0.2652 0.9963 1985926 ChemDiv2_004690 CN(C(=O)c1ccc(cc1)c2nn(C)c(=O)c3ccccc23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F05 compound treatment 0.185 -0.00737 -0.23 0.187 -0.00303 -0.18 -0.2843 -0.9919 1985927 ChemDiv2_004691 CSc1nc2sc3COC(C)(C)Cc3c2c4nnc(SCC(=O)Nc5ccccc5)n14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F06 compound treatment 0.195 0.00263 0.08 0.193 0.00297 0.17 0.1783 0.941 1985928 ChemDiv2_004692 COc1ccc(cc1)C2C(=C(Nc3ncnn23)C(C)(C)C)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F07 compound treatment 0.191 -0.00137 -0.04 0.184 -0.00603 -0.35 -0.2763 -0.7871 1985929 ChemDiv2_004693 CCCn1c(OC)nc2n(C)c(=O)n(C)c(=O)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F08 compound treatment 0.194 0.00163 0.05 0.188 -0.00203 -0.12 -0.0477 -0.3738 1985930 ChemDiv2_004694 Cc1cc(C)nc(n1)N(CC(=O)N2c3ccccc3CCc4ccccc24)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F09 compound treatment 0.204 0.0116 0.36 0.207 0.017 0.98 0.9458 0.9066 1985931 ChemDiv2_004695 COC(=O)C(Cc1c[nH]c2ccccc12)NC3OC(=O)c4c3ccc(OC)c4OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F10 compound treatment 0.188 -0.00437 -0.13 0.183 -0.00703 -0.41 -0.3824 -0.8936 1985932 ChemDiv2_004696 CN(C)S(=O)(=O)N1CCN(CC1)C(=O)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F11 compound treatment 0.234 0.0416 1.28 0.224 0.034 1.96 2.2925 0.9786 1985933 ChemDiv2_004697 c1ccc(cc1)c2nc3[nH]c4ccccc4n3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F12 compound treatment 0.228 0.0356 1.1 0.234 0.044 2.54 2.5704 0.9294 1985934 ChemDiv2_004698 CN(Cc1ccccc1)c2oc(COc3ccccc3F)nc2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F13 compound treatment 0.179 -0.0134 -0.41 0.166 -0.024 -1.39 -1.2724 -0.8789 1985935 ChemDiv2_004699 Cc1[nH]c2ccccc2c1C(=O)CSc3nnc(N)s3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F14 compound treatment 0.192 -3.75E-4 -0.01 0.195 0.00497 0.29 0.1947 0.6781 1985936 ChemDiv2_004700 CCC(C)Nc1nc(OC)nc(Oc2ccc(O)nn2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F15 compound treatment 0.19 -0.00237 -0.07 0.203 0.013 0.75 0.4779 0.6351 1985937 ChemDiv2_004701 O=C1N(C(c2c1oc3ccccc3c2=O)c4ccncc4)c5nccs5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F16 compound treatment 0.183 -0.00937 -0.29 0.189 -0.00103 -0.06 -0.2461 -0.8358 1985938 ChemDiv2_004702 Nc1c(oc2ccc(Br)cc12)C(=O)CCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F17 compound treatment 0.192 -3.75E-4 -0.01 0.192 0.00197 0.11 0.0722 0.6321 1985939 ChemDiv2_004703 Cn1c(SCCNS(=O)(=O)c2ccccc2)nc3n(C)c(=O)n(C)c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F18 compound treatment 0.191 -0.00137 -0.04 0.199 0.00897 0.52 0.3363 0.6472 1985940 ChemDiv2_004704 Nc1nc(nn1S(=O)(=O)c2ccccc2)C(=O)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F19 compound treatment 0.191 -0.00137 -0.04 0.188 -0.00203 -0.12 -0.1129 -0.9048 1985941 ChemDiv2_004705 Cc1ccc(cc1)c2nc(C#N)c(NCCCN3CCOCC3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F20 compound treatment 0.207 0.0146 0.45 0.207 0.017 0.98 1.011 0.9376 1985942 ChemDiv2_004706 COc1ccc(cc1)C2C(=C(N)Oc3c2ccc(=O)c4c(C)oc(C)c34)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F21 compound treatment 0.239 0.0466 1.43 0.245 0.055 3.17 3.2589 0.9355 1985943 ChemDiv2_004707 CCc1ccc2NC(C3CC=CC3c2c1)c4ccc(cc4)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F22 compound treatment 0.188 -0.00437 -0.13 0.191 9.67E-4 0.06 -0.0557 -0.3821 1985944 ChemDiv2_004708 COCC(=O)Nc1nc(ns1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F23 mock treatment 0.184 -0.00837 -0.26 0.182 -0.00803 -0.46 -0.5102 -0.9614 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 F24 mock treatment 0.21 0.0176 0.54 0.204 0.014 0.81 0.9537 0.9813 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G01 compound treatment 0.189 -0.00337 -0.1 0.188 -0.00203 -0.12 -0.1564 -0.9981 1985945 ChemDiv2_004709 CCc1nn2c(=O)cc(nc2s1)N3CCN(CC3)c4cc(C)nc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G02 compound treatment 0.187 -0.00537 -0.17 0.188 -0.00203 -0.12 -0.1999 -0.986 1985946 ChemDiv2_004710 CCn1cc(Br)c(n1)C(=O)NCc2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G03 compound treatment 0.181 -0.0114 -0.35 0.189 -0.00103 -0.06 -0.2896 -0.816 1985947 ChemDiv2_004711 OC(=O)CCC(=O)NCC1OCCc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G04 compound treatment 0.187 -0.00537 -0.17 0.186 -0.00403 -0.23 -0.2816 -0.9859 1985948 ChemDiv2_004712 OC(=O)COc1ccc(cc1)C2C3=C(CCCC3=O)OC4=C2C(=O)CCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G05 compound treatment 0.183 -0.00937 -0.29 0.189 -0.00103 -0.06 -0.2461 -0.8358 1985949 ChemDiv2_004713 COC(=O)c1sc(NC(=O)C2c3ccccc3Oc4ccccc24)nc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G06 compound treatment 0.191 -0.00137 -0.04 0.194 0.00397 0.23 0.1321 0.567 1985950 ChemDiv2_004714 Cc1ccccc1NC(=O)C2Cc3ccccc3C(=O)O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G07 compound treatment 0.181 -0.0114 -0.35 0.182 -0.00803 -0.46 -0.5755 -0.9903 1399422 ChemDiv2_004715 CCN1CCN(CC1)C(=O)c2ccc(COc3ccc(Cl)cc3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G08 compound treatment 0.193 6.25E-4 0.02 0.179 -0.011 -0.64 -0.437 -0.6855 1292618 ChemDiv2_004716 CCOc1ccc(NC(=O)CC2SC(=O)N(C2=O)c3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G09 compound treatment 0.188 -0.00437 -0.13 0.191 9.67E-4 0.06 -0.0557 -0.3821 1880696 ChemDiv2_004717 OC(=O)C1C(C2CC1C=C2)C(=O)N3CCN(C/C=C/c4ccccc4)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G10 compound treatment 0.185 -0.00737 -0.23 0.186 -0.00403 -0.23 -0.3251 -0.9999 1505341 ChemDiv2_004718 CCOC(=O)c1cc2ccccc2n1CCN(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G11 compound treatment 0.186 -0.00637 -0.2 0.183 -0.00703 -0.41 -0.4259 -0.9442 1985951 ChemDiv2_004719 Cc1ccc(o1)C(=O)N2CCCN(CC2)C(=O)c3ccc(C)o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G12 compound treatment 0.196 0.00363 0.11 0.201 0.011 0.63 0.5267 0.819 1985952 ChemDiv2_004720 COc1ccc(cc1)C(=O)N(CC=C)c2nnc(s2)c3ccncc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G13 compound treatment 0.186 -0.00637 -0.2 0.181 -0.00903 -0.52 -0.5076 -0.9106 1882167 ChemDiv2_004721 OC(=O)C1C(C2CCC1O2)C(=O)N3CCN(CC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G14 compound treatment 0.237 0.0446 1.37 0.252 0.062 3.58 3.5013 0.9134 1985953 ChemDiv2_004722 Fc1ccccc1Cn2nnc3sc4CCCCc4c3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G15 compound treatment 0.19 -0.00237 -0.07 0.184 -0.00603 -0.35 -0.2981 -0.8371 1500480 ChemDiv2_004723 CCN1C(C(C)C(=O)C(C)C1c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G16 compound treatment 0.181 -0.0114 -0.35 0.185 -0.00503 -0.29 -0.4529 -0.9958 1595276 ChemDiv2_004724 Cc1cccc(NCC(O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G17 compound treatment 0.226 0.0336 1.03 0.221 0.031 1.79 1.996 0.9661 1985954 ChemDiv2_004725 OC(=O)CCc1ccc(c2cccs2)n1c3ccc(cc3)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G18 compound treatment 0.181 -0.0114 -0.35 0.18 -0.01 -0.58 -0.6572 -0.9708 1985955 ChemDiv2_004726 Cc1ccc(cc1)c2nnc(OCCN3CCOCC3)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G19 compound treatment 0.209 0.0166 0.51 0.209 0.019 1.1 1.1362 0.9398 1985956 ChemDiv2_004727 COc1ccccc1N2Cc3ccccc3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G20 compound treatment 0.179 -0.0134 -0.41 0.191 9.67E-4 0.06 -0.2514 -0.6056 1985957 ChemDiv2_004728 Nc1nc(n[nH]1)S(=O)(=O)Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G21 compound treatment 0.184 -0.00837 -0.26 0.182 -0.00803 -0.46 -0.5102 -0.9614 1985958 ChemDiv2_004729 COC(=O)Cc1[nH]nc2OC(=C(C#N)C(C3CCCC=C3)c12)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G22 compound treatment 0.18 -0.0124 -0.38 0.186 -0.00403 -0.23 -0.4338 -0.9723 1717827 ChemDiv2_004730 CN1CCN(CC1)C(=O)c2ccc(Cn3cc(Cl)cn3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G23 mock treatment 0.181 -0.0114 -0.35 0.185 -0.00503 -0.29 -0.4529 -0.9958 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 G24 mock treatment 0.189 -0.00337 -0.1 0.202 0.012 0.69 0.4153 0.5943 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H01 compound treatment 0.197 0.00463 0.14 0.215 0.025 1.44 1.1203 0.7731 1985959 ChemDiv2_004731 CCn1ncc(Cl)c1C(=O)NC(C)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H02 compound treatment 0.194 0.00163 0.05 0.189 -0.00103 -0.06 -0.0069 -0.0882 1985960 ChemDiv2_004732 CC1CCN(CC1)C(=O)COc2ccc(cc2)c3nn(C)c(=O)c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H03 compound treatment 0.192 -3.75E-4 -0.01 0.188 -0.00203 -0.12 -0.0912 -0.7728 1985961 ChemDiv2_004733 O=C(Nc1nccs1)C2CC(=O)OC2c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H04 compound treatment 0.184 -0.00837 -0.26 0.187 -0.00303 -0.18 -0.306 -0.9824 1985962 ChemDiv2_004734 CCCC(=O)N1CCN(CC1)c2nnc(c3ccc(C)cc3)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H05 compound treatment 0.181 -0.0114 -0.35 0.181 -0.00903 -0.52 -0.6163 -0.9811 1985963 ChemDiv2_004735 COc1ccccc1NC(=O)CSc2nnc3c4c5CCN(C)Cc5sc4nc(SC)n23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H06 compound treatment 0.183 -0.00937 -0.29 0.196 0.00597 0.34 0.0398 0.0886 1985964 ChemDiv2_004736 CCSC1=NN1c2cc(C)nc(N)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H07 compound treatment 0.212 0.0196 0.6 0.19 -3.33E-5 0.0 0.4254 0.7048 1985965 ChemDiv2_004737 COc1nc2n(C)c(=O)n(C)c(=O)c2n1Cc3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H08 compound treatment 0.178 -0.0144 -0.44 0.18 -0.01 -0.58 -0.7224 -0.9911 1985966 ChemDiv2_004738 Cc1[nH]c2ccccc2c1C(=O)CSc3nncn3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H09 compound treatment 0.201 0.00863 0.27 0.201 0.011 0.63 0.6355 0.9254 1985967 ChemDiv2_004739 O=C(Cn1c(=O)oc2ccccc12)Nc3nc4CCCCc4s3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H10 compound treatment 0.191 -0.00137 -0.04 0.191 9.67E-4 0.06 0.0096 0.1368 1985968 ChemDiv2_004740 CN(C)S(=O)(=O)N1CCN(CC1)C(=O)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H11 compound treatment 0.204 0.0116 0.36 0.189 -0.00103 -0.06 0.2106 0.581 1985969 ChemDiv2_004741 COC(=O)c1ccc(cc1)C(=O)Nc2ccc3[nH]c(nc3c2)c4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H12 compound treatment 0.189 -0.00337 -0.1 0.188 -0.00203 -0.12 -0.1564 -0.9981 1985970 ChemDiv2_004742 N#Cc1nc(COc2ccccc2)oc1N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H13 compound treatment 0.195 0.00263 0.08 0.186 -0.00403 -0.23 -0.1076 -0.4366 1985971 ChemDiv2_004743 CCOC(=O)N1CCN(CC1)C(=O)C(C)(C)Oc2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H14 compound treatment 0.188 -0.00437 -0.13 0.186 -0.00403 -0.23 -0.2599 -0.966 1528125 ChemDiv2_004744 CCOC(=O)c1c(CN2CCCCC2)oc3ccc(OC)cc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H15 compound treatment 0.184 -0.00837 -0.26 0.19 -3.33E-5 0.0 -0.1835 -0.7124 1985972 ChemDiv2_004745 CCOC(=O)c1sc(nc1C)N2C(c3c(oc4ccccc4c3=O)C2=O)c5ccc(O)c(OCC)c5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H16 compound treatment 0.187 -0.00537 -0.17 0.192 0.00197 0.11 -0.0366 -0.1823 1985973 ChemDiv2_004746 CCOC(=O)c1c(CN(CC)CC)oc2ccc(O)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H17 compound treatment 0.179 -0.0134 -0.41 0.188 -0.00203 -0.12 -0.3739 -0.8741 1985974 ChemDiv2_004747 CC(C)(C)NC(=O)Cn1c(=O)oc2ccc(Cl)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H18 compound treatment 0.185 -0.00737 -0.23 0.191 9.67E-4 0.06 -0.1209 -0.5176 1985975 ChemDiv2_004748 Nc1nc(NCc2ccc(F)cc2)nn1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H19 compound treatment 0.184 -0.00837 -0.26 0.182 -0.00803 -0.46 -0.5102 -0.9614 1464653 ChemDiv2_004749 COc1ccc(cc1)c2nc(C#N)c(o2)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H20 compound treatment 0.195 0.00263 0.08 0.189 -0.00103 -0.06 0.0149 0.1482 1985976 ChemDiv2_004750 CC1(CC2C(C(=O)OCc3ccccc3)C(=O)N1)Oc4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H21 compound treatment 0.255 0.0626 1.93 0.233 0.043 2.48 3.1167 0.9921 1985977 ChemDiv2_004751 O=C(CN1C(=O)c2cccc3cccc1c23)Nc4ccc(cc4)S(=O)(=O)Nc5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H22 compound treatment 0.138 -0.0544 -1.67 0.139 -0.051 -2.95 -3.2668 -0.9639 1014053 ChemDiv2_004752 O=c1[nH]n(c2ccccc2)c(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H23 mock treatment 0.186 -0.00637 -0.2 0.187 -0.00303 -0.18 -0.2625 -0.9984 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 H24 mock treatment 0.188 -0.00437 -0.13 0.206 0.016 0.92 0.557 0.5976 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I01 compound treatment 0.195 0.00263 0.08 0.217 0.027 1.56 1.1585 0.7428 1985978 ChemDiv2_004753 CCc1nn2c(=O)cc(nc2s1)N3CCNCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I02 compound treatment 0.193 6.25E-4 0.02 0.194 0.00397 0.23 0.1756 0.7637 1985979 ChemDiv2_004754 Cc1nc2c3cc4COC(C)(C)Cc4nc3sc2c(=O)n1Cc5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I03 compound treatment 0.174 -0.0184 -0.57 0.183 -0.00703 -0.41 -0.6869 -0.9869 1985980 ChemDiv2_004755 COc1cc(ccc1OC(=O)C)C2Nc3ccc4ncccc4c3C5=C2C(=O)CCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I04 compound treatment 0.184 -0.00837 -0.26 0.187 -0.00303 -0.18 -0.306 -0.9824 1985981 ChemDiv2_004756 CC1(C)CC(CCO1)C(=O)Nc2nccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I05 compound treatment 0.189 -0.00337 -0.1 0.194 0.00397 0.23 0.0886 0.3523 1592233 ChemDiv2_004757 Cc1noc(C)c1C(=O)N2CCC(CC2)C(O)(c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I06 compound treatment 0.168 -0.0244 -0.75 0.153 -0.037 -2.14 -2.0426 -0.9012 1365319 ChemDiv2_004758 OC(=O)Cn1c2ccccc2c3nc4ccccc4nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I07 compound treatment 0.191 -0.00137 -0.04 0.197 0.00697 0.4 0.2546 0.6293 1921120 ChemDiv2_004759 O=C(Cc1ccccc1)N2CCN(C/C=C/c3ccccc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I08 compound treatment 0.182 -0.0104 -0.32 0.185 -0.00503 -0.29 -0.4312 -0.9989 1985982 ChemDiv2_004760 C=CCn1c(SCC(=O)c2ccc3cc[nH]c3c2)nnc1c4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I09 compound treatment 0.189 -0.00337 -0.1 0.184 -0.00603 -0.35 -0.3198 -0.8795 1985983 ChemDiv2_004761 OC(=O)C1C(C2CCC1O2)C(=O)Nc3cnn(Cc4ccccc4)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I10 compound treatment 0.186 -0.00637 -0.2 0.186 -0.00403 -0.23 -0.3034 -0.9963 1985984 ChemDiv2_004762 Cc1cc(C)nc(NC(=N)O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I11 compound treatment 0.183 -0.00937 -0.29 0.186 -0.00403 -0.23 -0.3686 -0.9944 1985985 ChemDiv2_004763 Cc1ccccc1Cn2cc(NC(=O)c3cc4ccccc4oc3=O)cn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I12 compound treatment 0.183 -0.00937 -0.29 0.195 0.00497 0.29 -0.001 -0.0025 1985986 ChemDiv2_004764 Cc1nnc(SCC(=O)N2CCc3ccccc3C2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I13 compound treatment 0.191 -0.00137 -0.04 0.194 0.00397 0.23 0.1321 0.567 1882173 ChemDiv2_004765 COc1ccc(OC)c(c1)c2cc(C(=O)N3CCN(CC3)c4ncccn4)c5ccccc5n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I14 compound treatment 0.186 -0.00637 -0.2 0.191 9.67E-4 0.06 -0.0992 -0.4864 1985987 ChemDiv2_004766 O=C(Cn1nnc2sc3CCCCc3c2c1=O)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I15 compound treatment 0.201 0.00863 0.27 0.198 0.00797 0.46 0.5129 0.9658 1985988 ChemDiv2_004767 CCCCn1c(CCC(=O)O)ccc1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I16 compound treatment 0.187 -0.00537 -0.17 0.191 9.67E-4 0.06 -0.0774 -0.4436 1985989 ChemDiv2_004768 CCNc1nc(N)nc(Sc2ccc(cc2)C(=O)OC)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I17 compound treatment 0.221 0.0286 0.88 0.198 0.00797 0.46 0.9479 0.9542 1985990 ChemDiv2_004769 Cc1ccc(cc1C)N2Cc3ccccc3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I18 compound treatment 0.184 -0.00837 -0.26 0.182 -0.00803 -0.46 -0.5102 -0.9614 1985991 ChemDiv2_004770 Nc1cc(=O)nc(SCC(=O)Nc2ccccc2)n1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I19 compound treatment 0.187 -0.00537 -0.17 0.185 -0.00503 -0.29 -0.3225 -0.9642 1985992 ChemDiv2_004771 Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4CCCc4cc3C#N)cc2)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I20 compound treatment 0.192 -3.75E-4 -0.01 0.187 -0.00303 -0.18 -0.132 -0.752 1465078 ChemDiv2_004772 Cc1cc(C)n(CC(=O)NC2CCCCC2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I21 compound treatment 0.172 -0.0204 -0.63 0.172 -0.018 -1.04 -1.1796 -0.9704 1985993 ChemDiv2_004773 CCOC(=O)CCc1c(C)nc(SCc2ccc(cc2)C(=O)O)c(C#N)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I22 compound treatment 0.208 0.0156 0.48 0.215 0.025 1.44 1.3595 0.8944 1572963 ChemDiv2_004774 Fc1cc(F)c(F)c(OCc2ccc(o2)C(=O)NCCc3c[nH]c4ccccc34)c1F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I23 mock treatment 0.182 -0.0104 -0.32 0.181 -0.00903 -0.52 -0.5946 -0.9722 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 I24 mock treatment 0.187 -0.00537 -0.17 0.164 -0.026 -1.5 -1.1801 -0.7801 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J01 compound treatment 0.205 0.0126 0.39 0.205 0.015 0.86 0.8858 0.9347 1985994 ChemDiv2_004775 CCn1ccc(n1)C(=O)NC2=C(CCC2)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J02 compound treatment 0.185 -0.00737 -0.23 0.19 -3.33E-5 0.0 -0.1617 -0.7131 1985995 ChemDiv2_004776 CN(C1CCCCC1)C(=O)COc2ccc(cc2)c3nn(C)c(=O)c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J03 compound treatment 0.178 -0.0144 -0.44 0.174 -0.016 -0.93 -0.9674 -0.9428 1985996 ChemDiv2_004777 COc1ccc2c(NCC3=CC=CC3)cc(C)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J04 compound treatment 0.185 -0.00737 -0.23 0.181 -0.00903 -0.52 -0.5293 -0.9304 1985997 ChemDiv2_004778 CC(C)Nc1nc(Oc2ccc(=O)n(n2)c3ccccc3)nc(n1)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J05 compound treatment 0.18 -0.0124 -0.38 0.183 -0.00703 -0.41 -0.5564 -0.9995 1985998 ChemDiv2_004779 Cc1cccc(c1)n2c(SCC(=O)Nc3ccccc3)nc4nc5CC(C)(C)OCc5cc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J06 compound treatment 0.187 -0.00537 -0.17 0.192 0.00197 0.11 -0.0366 -0.1823 1985999 ChemDiv2_004780 CN(C)c1nc(nc(n1)C(=O)Nc2ccccc2)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J07 compound treatment 0.18 -0.0124 -0.38 0.192 0.00197 0.11 -0.1888 -0.4753 1986000 ChemDiv2_004781 CCCCn1c(NCCO)nc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J08 compound treatment 0.057 -0.135 -4.16 0.078 -0.112 -6.47 -7.5196 -0.9773 1986001 ChemDiv2_004782 Oc1c2C(C3=C(CCCC3=O)Nc2nn1c4ccccc4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J09 compound treatment 0.194 0.00163 0.05 0.194 0.00397 0.23 0.1973 0.8416 1986002 ChemDiv2_004783 CCC(c1nc(no1)c2ccncc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J10 compound treatment 0.183 -0.00937 -0.29 0.182 -0.00803 -0.46 -0.532 -0.9738 1986003 ChemDiv2_004784 COc1cc2CCN(Cc2cc1OC)C(=O)CSc3nc4[nH]ncc4c(=O)n3c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J11 compound treatment 0.159 -0.0334 -1.03 0.159 -0.031 -1.79 -1.9933 -0.965 1986004 ChemDiv2_004785 Nc1ccc(cc1)C(=O)Nc2ccc3[nH]c(nc3c2)c4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J12 compound treatment 0.262 0.0696 2.14 0.226 0.036 2.08 2.9831 0.9999 1986005 ChemDiv2_004786 COc1ccc(Nc2oc(COc3ccccc3F)nc2C#N)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J13 compound treatment 0.182 -0.0104 -0.32 0.186 -0.00403 -0.23 -0.3904 -0.9881 1986006 ChemDiv2_004787 CCOCC(=O)Nc1cc(C)on1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J14 compound treatment 0.188 -0.00437 -0.13 0.189 -0.00103 -0.06 -0.1373 -0.9331 1986007 ChemDiv2_004788 CCOC(=O)c1oc2ccccc2c1CSc3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J15 compound treatment 0.187 -0.00537 -0.17 0.182 -0.00803 -0.46 -0.445 -0.9034 1986008 ChemDiv2_004789 CNc1ncnc2sc(C)c(C)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J16 compound treatment 0.182 -0.0104 -0.32 0.186 -0.00403 -0.23 -0.3904 -0.9881 1986009 ChemDiv2_004790 CCN1C(=O)C2(N(CCN3CCOCC3)C(=O)C(=C2C(=O)c4ccc(F)cc4)O)c5ccccc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J17 compound treatment 0.177 -0.0154 -0.47 0.179 -0.011 -0.64 -0.785 -0.9892 1986010 ChemDiv2_004791 CCS(=O)(=O)c1nc2ccccc2n1Cc3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J18 compound treatment 0.202 0.00963 0.3 0.19 -3.33E-5 0.0 0.208 0.7025 1986011 ChemDiv2_004792 Cc1ccc(CNc2nc(N)n(n2)c3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J19 compound treatment 0.184 -0.00837 -0.26 0.184 -0.00603 -0.35 -0.4285 -0.9889 1986012 ChemDiv2_004793 CCOC(=O)N1CCC(CC1)Nc2nc(nc(n2)N3CCCC3)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J20 compound treatment 0.185 -0.00737 -0.23 0.187 -0.00303 -0.18 -0.2843 -0.9919 1986013 ChemDiv2_004794 COc1ccccc1NC(=O)C2C3C4CCCCC4(NC2=O)Oc5ccccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J21 compound treatment 0.193 6.25E-4 0.02 0.187 -0.00303 -0.18 -0.1103 -0.6258 1986014 ChemDiv2_004795 O=C(CN1C(=O)c2cccc3cccc1c23)NC4CCCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J22 compound treatment 0.15 -0.0424 -1.3 0.152 -0.038 -2.2 -2.4749 -0.9689 1986015 ChemDiv2_004796 COc1cccc(CNCCc2c[nH]c3ccccc23)c1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J23 mock treatment 0.178 -0.0144 -0.44 0.185 -0.00503 -0.29 -0.5182 -0.9793 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 J24 mock treatment 0.189 -0.00337 -0.1 0.176 -0.014 -0.81 -0.6465 -0.7912 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K01 compound treatment 0.179 -0.0134 -0.41 0.207 0.017 0.98 0.4021 0.3783 1986016 ChemDiv2_004797 CC(Sc1nnc2n(C)c3ccccc3n12)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K02 compound treatment 0.188 -0.00437 -0.13 0.188 -0.00203 -0.12 -0.1782 -0.9977 1986017 ChemDiv2_004798 CCN(CC)c1nc(C)nc2c3cc4COC(C)(C)Cc4nc3sc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K03 compound treatment 0.153 -0.0394 -1.21 0.153 -0.037 -2.14 -2.3688 -0.9637 1986018 ChemDiv2_004799 Oc1ccc(cc1)C2C3=C(CCCC3=O)Nc4ccc5ccccc5c24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K04 compound treatment 0.171 -0.0214 -0.66 0.17 -0.02 -1.16 -1.283 -0.9641 1986019 ChemDiv2_004800 COc1ccc(CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K05 compound treatment 0.153 -0.0394 -1.21 0.157 -0.033 -1.91 -2.2054 -0.9759 1412400 ChemDiv2_004801 OCCNc1cc(nc(n1)c2ccc(Br)cc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K06 compound treatment 0.185 -0.00737 -0.23 0.187 -0.00303 -0.18 -0.2843 -0.9919 1986020 ChemDiv2_004802 Cc1ccc2n(CCN3CCOCC3)c4nc5ccccc5nc4c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K07 compound treatment 0.191 -0.00137 -0.04 0.197 0.00697 0.4 0.2546 0.6293 1262411 ChemDiv2_004803 O=C(Nc1ccc(Oc2ccc(NC(=O)c3cnccn3)cc2)cc1)c4cnccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K08 compound treatment 0.212 0.0196 0.6 0.205 0.015 0.86 1.0381 0.9846 1986021 ChemDiv2_004804 CC1(C)CC(=O)C2=C(C1)NC3=C(C2c4cccnc4)C(=O)c5ccccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K09 compound treatment 0.187 -0.00537 -0.17 0.186 -0.00403 -0.23 -0.2816 -0.9859 1240871 ChemDiv2_004805 CCOC(=O)Cc1csc(NC(=O)C2CCCCC2C(=O)O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K10 compound treatment 0.194 0.00163 0.05 0.198 0.00797 0.46 0.3607 0.7793 1871768 ChemDiv2_004806 COc1cc(OC)cc(c1)C(=O)N(CC=C)c2nnc(s2)c3ccncc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K11 compound treatment 0.19 -0.00237 -0.07 0.191 9.67E-4 0.06 -0.0122 -0.1323 1986022 ChemDiv2_004807 O=C(NCc1cccc(CNC(=O)c2cnccn2)c1)c3cnccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K12 compound treatment 0.182 -0.0104 -0.32 0.188 -0.00203 -0.12 -0.3087 -0.9078 1986023 ChemDiv2_004808 CC(C1SC(=O)NC1=O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K13 compound treatment 0.185 -0.00737 -0.23 0.192 0.00197 0.11 -0.0801 -0.3156 1882179 ChemDiv2_004809 COC(=O)c1sccc1NC(=O)C2c3ccccc3Oc4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K14 compound treatment 0.196 0.00363 0.11 0.187 -0.00303 -0.18 -0.0451 -0.217 1986024 ChemDiv2_004810 O=C(Cn1nnc2sc3CCCCc3c2c1=O)NC4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K15 compound treatment 0.195 0.00263 0.08 0.195 0.00497 0.29 0.2599 0.8722 1986025 ChemDiv2_004811 CC(C)Cn1c(CCC(=O)O)ccc1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K16 compound treatment 0.189 -0.00337 -0.1 0.195 0.00497 0.29 0.1295 0.4243 1986026 ChemDiv2_004812 CCC(C)Nc1nc(SCC(=O)OC)nc(n1)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K17 compound treatment 0.209 0.0166 0.51 0.202 0.012 0.69 0.8503 0.989 1986027 ChemDiv2_004813 Clc1ccc(cc1)N2Cc3ccccc3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K18 compound treatment 0.185 -0.00737 -0.23 0.184 -0.00603 -0.35 -0.4068 -0.9784 1882583 ChemDiv2_004814 Nc1cc(=O)nc(SCC(=O)Nc2ccccc2)n1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K19 compound treatment 0.226 0.0336 1.03 0.216 0.026 1.5 1.7918 0.9835 1312784 ChemDiv2_004815 CCOC(=O)CSc1nc(SCC(=O)OCC)c2c3CCCCc3[nH]c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K20 compound treatment 0.182 -0.0104 -0.32 0.164 -0.026 -1.5 -1.2889 -0.8385 1380378 ChemDiv2_004816 CCN1CC2(OC3C=C2)C(C3C(=O)O)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K21 compound treatment 0.184 -0.00837 -0.26 0.18 -0.01 -0.58 -0.5919 -0.9333 1986028 ChemDiv2_004817 CCOC(=O)CCc1c(C)nc(SCCCn2c(=O)[nH]c3ccccc23)c(C#N)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K22 compound treatment 0.182 -0.0104 -0.32 0.183 -0.00703 -0.41 -0.5129 -0.9929 1986029 ChemDiv2_004818 CCn1ncc(Br)c1C(=O)NC2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K23 mock treatment 0.182 -0.0104 -0.32 0.18 -0.01 -0.58 -0.6354 -0.9605 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 K24 mock treatment 0.194 0.00163 0.05 0.19 -3.33E-5 0.0 0.034 0.6794 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L01 compound treatment 0.2 0.00763 0.23 0.22 0.03 1.73 1.3897 0.7956 1986030 ChemDiv2_004819 CCn1ccc(n1)C(=O)Nc2ccc(Cl)cn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L02 compound treatment 0.186 -0.00637 -0.2 0.188 -0.00203 -0.12 -0.2217 -0.97 1986031 ChemDiv2_004820 COC(=O)COc1ccc(cc1)c2nn(C)c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L03 compound treatment 0.184 -0.00837 -0.26 0.187 -0.00303 -0.18 -0.306 -0.9824 1986032 ChemDiv2_004821 CC(=O)Nc1cccc(Oc2nc(C)nc3sc4CCCc4c23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L04 compound treatment 0.184 -0.00837 -0.26 0.195 0.00497 0.29 0.0207 0.0537 1986033 ChemDiv2_004822 CCNc1nc(Oc2ccc(OCC)nn2)nc(n1)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L05 compound treatment 0.188 -0.00437 -0.13 0.196 0.00597 0.34 0.1485 0.4015 1986034 ChemDiv2_004823 CC(C)OC(=O)C1C2OC3(CN(CC4CCCO4)C(=O)C13)C=C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L06 compound treatment 0.188 -0.00437 -0.13 0.189 -0.00103 -0.06 -0.1373 -0.9331 1986035 ChemDiv2_004824 CN(C)c1nc(nc(n1)C(=O)OCCO)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L07 compound treatment 0.231 0.0386 1.19 0.2 0.00997 0.58 1.247 0.9447 1986036 ChemDiv2_004825 Cc1ccc(cc1)c2cc(C(=O)OCC(=O)Nc3ccc(cc3)S(=O)(=O)N)c4ccccc4n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L08 compound treatment 0.188 -0.00437 -0.13 0.185 -0.00503 -0.29 -0.3007 -0.9387 1986037 ChemDiv2_004826 Cc1ccc(cc1)c2nc(Nc3nc(C)cc(C)n3)n[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L09 compound treatment 0.213 0.0206 0.63 0.196 0.00597 0.34 0.6922 0.9589 1986038 ChemDiv2_004827 NC(=O)COc1ccc(cc1)c2noc(COc3ccccc3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L10 compound treatment 0.19 -0.00237 -0.07 0.186 -0.00403 -0.23 -0.2164 -0.8863 1986039 ChemDiv2_004828 COCCn1c2NC3=C(C(c4ccccc4)c2c(=O)[nH]c1=O)C(=O)c5ccccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L11 compound treatment 0.166 -0.0264 -0.81 0.164 -0.026 -1.5 -1.6368 -0.958 1986040 ChemDiv2_004829 Nc1cccc(c1)C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L12 compound treatment 0.19 -0.00237 -0.07 0.196 0.00597 0.34 0.192 0.5451 1986041 ChemDiv2_004830 Oc1ccc(CN2CCCc3ccccc23)c4cccnc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L13 compound treatment 0.198 0.00563 0.17 0.194 0.00397 0.23 0.2843 0.9904 1986042 ChemDiv2_004831 CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L14 compound treatment 0.188 -0.00437 -0.13 0.192 0.00197 0.11 -0.0148 -0.0842 1451904 ChemDiv2_004832 COc1cc2c(C(=O)N3CCN(C)CC3)c(C)oc2cc1Br 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L15 compound treatment 0.195 0.00263 0.08 0.206 0.016 0.92 0.7092 0.7661 1986043 ChemDiv2_004833 Brc1ccc(cc1)N2OC3C(C2c4cccnc4)C(=O)N(C5CCCCC5)C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L16 compound treatment 0.186 -0.00637 -0.2 0.2 0.00997 0.58 0.2684 0.4414 1986044 ChemDiv2_004834 CCCN1C(=O)C2(N(CCN(C)C)C(=O)C(=C2C(=O)c3ccc(F)cc3)O)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L17 compound treatment 0.188 -0.00437 -0.13 0.185 -0.00503 -0.29 -0.3007 -0.9387 1986045 ChemDiv2_004835 CCN(CC)C(=O)Cn1c(nc2ccccc12)S(=O)(=O)CC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L18 compound treatment 0.185 -0.00737 -0.23 0.185 -0.00503 -0.29 -0.366 -0.9925 1986046 ChemDiv2_004836 Nc1nc(NCc2ccco2)nn1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L19 compound treatment 0.178 -0.0144 -0.44 0.181 -0.00903 -0.52 -0.6816 -0.9966 1986047 ChemDiv2_004837 O=C(CN1C(=O)c2cccc3cccc1c23)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L20 compound treatment 0.188 -0.00437 -0.13 0.189 -0.00103 -0.06 -0.1373 -0.9331 1986048 ChemDiv2_004838 Brc1ccc(NC(=O)C2C3C4CCCCC4(NC2=O)Oc5ccccc35)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L21 compound treatment 0.182 -0.0104 -0.32 0.184 -0.00603 -0.35 -0.472 -0.999 1986049 ChemDiv2_004839 C=CCNC(=O)c1ccccc1NC(=O)CN2C(=O)c3cccc4cccc2c34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L22 compound treatment 0.184 -0.00837 -0.26 0.183 -0.00703 -0.41 -0.4694 -0.9758 1986050 ChemDiv2_004840 CN(C)c1nc(N)nc(CSc2nnc(c3cccnc3)n2CC=C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L23 mock treatment 0.184 -0.00837 -0.26 0.191 9.67E-4 0.06 -0.1426 -0.5413 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 L24 mock treatment 0.188 -0.00437 -0.13 0.195 0.00497 0.29 0.1077 0.3399 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M01 compound treatment 0.198 0.00563 0.17 0.223 0.033 1.9 1.4688 0.7682 1986051 ChemDiv2_004841 OC(=O)CSc1nnc2n(CCOc3ccccc3)c4ccccc4n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M02 compound treatment 0.17 -0.0224 -0.69 0.168 -0.022 -1.27 -1.3865 -0.9583 1986052 ChemDiv2_004842 Oc1cccc(c1)N2Cc3ccccc3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M03 compound treatment 0.188 -0.00437 -0.13 0.191 9.67E-4 0.06 -0.0557 -0.3821 1986053 ChemDiv2_004843 Cc1cc(NC(=O)Cc2ccc(C)cc2)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M04 compound treatment 0.185 -0.00737 -0.23 0.191 9.67E-4 0.06 -0.1209 -0.5176 1452141 ChemDiv2_004844 CN(C)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M05 compound treatment 0.183 -0.00937 -0.29 0.185 -0.00503 -0.29 -0.4094 -1.0 1134920 ChemDiv2_004845 COc1ccc(cc1OC)C(=O)Oc2cccc3cccnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M06 compound treatment 0.197 0.00463 0.14 0.201 0.011 0.63 0.5485 0.8449 1986054 ChemDiv2_004846 Cc1ccc2n(CC#N)c3nc4ccccc4nc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M07 compound treatment 0.194 0.00163 0.05 0.19 -3.33E-5 0.0 0.034 0.6794 1510264 ChemDiv2_004847 COc1ccccc1N2CCN(CC2)C(=O)CCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M08 compound treatment 0.199 0.00663 0.2 0.197 0.00697 0.4 0.4286 0.9503 1986055 ChemDiv2_004848 Nc1nc(COc2cccc3cccnc23)nc(Nc4ccccc4)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M09 compound treatment 0.187 -0.00537 -0.17 0.183 -0.00703 -0.41 -0.4041 -0.9215 1986056 ChemDiv2_004849 Cc1onc(c1C(=O)Nc2ccn(Cc3ccc(C)cc3)n2)c4ccccc4Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M10 compound treatment 0.19 -0.00237 -0.07 0.183 -0.00703 -0.41 -0.3389 -0.8211 1986057 ChemDiv2_004850 CC(=O)OC(C(=O)Nc1nccs1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M11 compound treatment 0.19 -0.00237 -0.07 0.177 -0.013 -0.75 -0.584 -0.7721 1881582 ChemDiv2_004851 CCOc1ccccc1c2cc(C(=O)Nc3ccon3)c4ccccc4n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M12 compound treatment 0.187 -0.00537 -0.17 0.188 -0.00203 -0.12 -0.1999 -0.986 1986058 ChemDiv2_004852 O=c1[nH]c2SC3C4CCC(C4)C3C(c2s1)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M13 compound treatment 0.185 -0.00737 -0.23 0.194 0.00397 0.23 0.0016 0.005 1986059 ChemDiv2_004853 COc1ccc(cc1)n2cc3n(C)c(=O)n(C)c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M14 compound treatment 0.196 0.00363 0.11 0.192 0.00197 0.11 0.1592 1.0 1986060 ChemDiv2_004854 CC(C)Cc1nnc(NS(=O)(=O)c2ccccc2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M15 compound treatment 0.188 -0.00437 -0.13 0.19 -3.33E-5 0.0 -0.0965 -0.7172 1986061 ChemDiv2_004855 OC(=O)CCc1ccc(c2ccccc2)n1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M16 compound treatment 0.192 -3.75E-4 -0.01 0.198 0.00797 0.46 0.3172 0.6892 1986062 ChemDiv2_004856 C=CCOc1ccc(cc1)C(=O)N(Cc2ccccc2)C3CCS(=O)(=O)C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M17 compound treatment 0.165 -0.0274 -0.84 0.167 -0.023 -1.33 -1.536 -0.9756 1259552 ChemDiv2_004857 Brc1cccc(c1)N2Cc3ccccc3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M18 compound treatment 0.177 -0.0154 -0.47 0.181 -0.00903 -0.52 -0.7033 -0.9988 1882604 ChemDiv2_004858 Nc1cc(=O)nc(SCC(=O)NC2CCCCC2)n1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M19 compound treatment 0.187 -0.00537 -0.17 0.183 -0.00703 -0.41 -0.4041 -0.9215 1986063 ChemDiv2_004859 CC1(C)Cc2c(CO1)c(nc3sc(c(N)c23)c4ccc(o4)C(=O)O)N5CCOCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M20 compound treatment 0.183 -0.00937 -0.29 0.183 -0.00703 -0.41 -0.4911 -0.9859 1705917 ChemDiv2_004860 CN1CC2(OC3C=C2)C(C3C(=O)O)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M21 compound treatment 0.186 -0.00637 -0.2 0.183 -0.00703 -0.41 -0.4259 -0.9442 1986064 ChemDiv2_004861 Cc1cc(NC(=O)c2sc(NCC=C)nc2N)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M22 compound treatment 0.186 -0.00637 -0.2 0.191 9.67E-4 0.06 -0.0992 -0.4864 1311215 ChemDiv2_004862 CN(C)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M23 mock treatment 0.179 -0.0134 -0.41 0.18 -0.01 -0.58 -0.7006 -0.9859 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 M24 mock treatment 0.199 0.00663 0.2 0.184 -0.00603 -0.35 -0.1023 -0.2535 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N01 compound treatment 0.209 0.0166 0.51 0.208 0.018 1.04 1.0953 0.9468 1986065 ChemDiv2_004863 Clc1cnn(Cc2cccc(c2)C(=O)Nc3nc4ccc(Cl)cc4s3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N02 compound treatment 0.183 -0.00937 -0.29 0.19 -3.33E-5 0.0 -0.2052 -0.7118 1986066 ChemDiv2_004864 Cn1nc(c2ccc(cc2)C(=O)O)c3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N03 compound treatment 0.185 -0.00737 -0.23 0.188 -0.00203 -0.12 -0.2434 -0.9531 1986067 ChemDiv2_004865 OCCN1CCN(CC1)C(=O)c2cccc(F)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N04 compound treatment 0.179 -0.0134 -0.41 0.188 -0.00203 -0.12 -0.3739 -0.8741 1986068 ChemDiv2_004866 CC(C)(C)Nc1nc(Oc2ccc(=O)n(n2)c3ccccc3)nc(n1)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N05 compound treatment 0.19 -0.00237 -0.07 0.195 0.00497 0.29 0.1512 0.5108 1986069 ChemDiv2_004867 COC(=O)C1C2OC3(CN(CCc4ccccc4)C(=O)C13)C=C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N06 compound treatment 0.187 -0.00537 -0.17 0.194 0.00397 0.23 0.0451 0.1597 1986070 ChemDiv2_004868 CCNc1nc(nc(n1)C(=O)O)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N07 compound treatment 0.193 6.25E-4 0.02 0.197 0.00697 0.4 0.2981 0.74 1986071 ChemDiv2_004869 Cc1cc(C)nc(SCCC(=O)OCN2C(=O)c3ccccc3C2=O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N08 compound treatment 0.193 6.25E-4 0.02 0.208 0.018 1.04 0.7474 0.7201 1986072 ChemDiv2_004870 Cc1ccc(SCc2cc(=O)n3ncnc3[nH]2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N09 compound treatment 0.192 -3.75E-4 -0.01 0.206 0.016 0.92 0.644 0.6982 1986073 ChemDiv2_004871 NC(=O)COc1ccc(cc1)c2noc(n2)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N10 compound treatment 0.192 -3.75E-4 -0.01 0.189 -0.00103 -0.06 -0.0504 -0.8284 1986074 ChemDiv2_004872 CCn1c2NC3=C(C(c4ccccc4)c2c(=O)[nH]c1=O)C(=O)c5ccccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N11 compound treatment 0.192 -3.75E-4 -0.01 0.188 -0.00203 -0.12 -0.0912 -0.7728 1986075 ChemDiv2_004873 Fc1ccccc1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N12 compound treatment 0.19 -0.00237 -0.07 0.194 0.00397 0.23 0.1104 0.4589 1986076 ChemDiv2_004874 CCC1(C)Cc2ccccc2-c3nc(NCCO)n(c4ccccc4)c(=O)c31 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N13 compound treatment 0.176 -0.0164 -0.5 0.18 -0.01 -0.58 -0.7659 -0.9976 1986077 ChemDiv2_004875 CCn1c(NCc2ccc(Br)cc2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N14 compound treatment 0.183 -0.00937 -0.29 0.184 -0.00603 -0.35 -0.4503 -0.9956 1784157 ChemDiv2_004876 COc1ccc2n(C)c(C)c(C(=O)N3CCN(C)CC3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N15 compound treatment 0.188 -0.00437 -0.13 0.187 -0.00303 -0.18 -0.219 -0.9915 1986078 ChemDiv2_004877 Cc1cc(C)n2c(SCCN3C(=O)c4ccccc4C3=O)nnc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N16 compound treatment 0.188 -0.00437 -0.13 0.191 9.67E-4 0.06 -0.0557 -0.3821 1986079 ChemDiv2_004878 CN1C(=O)C2(N(CC3CCCO3)C(=O)C(=C2C(=O)c4ccc(Cl)cc4)O)c5ccccc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N17 compound treatment 0.184 -0.00837 -0.26 0.177 -0.013 -0.75 -0.7144 -0.8979 1693306 ChemDiv2_004879 Cn1c(SCC(=O)NC(c2ccccc2)c3ccccc3)nc4n(C)c(=O)n(C)c(=O)c14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N18 compound treatment 0.182 -0.0104 -0.32 0.189 -0.00103 -0.06 -0.2678 -0.8251 1986080 ChemDiv2_004880 Nc1nc(NCc2cccs2)nn1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N19 compound treatment 0.182 -0.0104 -0.32 0.181 -0.00903 -0.52 -0.5946 -0.9722 1986081 ChemDiv2_004881 CCOc1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N20 compound treatment 0.189 -0.00337 -0.1 0.187 -0.00303 -0.18 -0.1973 -0.9688 1986082 ChemDiv2_004882 CC(C)NCc1nc(no1)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N21 compound treatment 0.185 -0.00737 -0.23 0.187 -0.00303 -0.18 -0.2843 -0.9919 1986083 ChemDiv2_004883 COc1ccc(CCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N22 compound treatment 0.188 -0.00437 -0.13 0.186 -0.00403 -0.23 -0.2599 -0.966 1986084 ChemDiv2_004884 Nc1nc(Cc2cc3ccccc3[nH]2)nc(NC4CCCCC4)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N23 mock treatment 0.18 -0.0124 -0.38 0.177 -0.013 -0.75 -0.8014 -0.9501 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 N24 mock treatment 0.197 0.00463 0.14 0.217 0.027 1.56 1.202 0.7685 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O01 compound treatment 0.216 0.0236 0.73 0.203 0.013 0.75 1.0434 0.9999 1986085 ChemDiv2_004885 CN(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O02 compound treatment 0.191 -0.00137 -0.04 0.191 9.67E-4 0.06 0.0096 0.1368 1986086 ChemDiv2_004886 Cc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O03 compound treatment 0.185 -0.00737 -0.23 0.185 -0.00503 -0.29 -0.366 -0.9925 1986087 ChemDiv2_004887 COCc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O04 compound treatment 0.192 -3.75E-4 -0.01 0.193 0.00297 0.17 0.113 0.658 1986088 ChemDiv2_004888 CN(C)CCSc1nnc2sc3ccccc3n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O05 compound treatment 0.201 0.00863 0.27 0.192 0.00197 0.11 0.2679 0.9284 1629645 ChemDiv2_004889 CC(Oc1ccc(Cl)cc1C)C(=O)n2cnc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O06 compound treatment 0.205 0.0126 0.39 0.203 0.013 0.75 0.8041 0.9532 1237456 ChemDiv2_004890 Cc1c(C)c2ccccc2n1CC(O)CNC(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O07 compound treatment 0.189 -0.00337 -0.1 0.198 0.00797 0.46 0.252 0.5342 1879686 ChemDiv2_004891 Cc1cccc(N2CCN(CC2)C(=O)CCCC(=O)O)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O08 compound treatment 0.186 -0.00637 -0.2 0.188 -0.00203 -0.12 -0.2217 -0.97 1986089 ChemDiv2_004892 Cc1cccc(Nc2nc(N)nc(CSc3nccn3C)n2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O09 compound treatment 0.185 -0.00737 -0.23 0.184 -0.00603 -0.35 -0.4068 -0.9784 1881065 ChemDiv2_004893 CCn1c(NC(=O)c2cccc(Cn3cc(Cl)cn3)c2)nc4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O10 compound treatment 0.18 -0.0124 -0.38 0.19 -3.33E-5 0.0 -0.2705 -0.7107 1986090 ChemDiv2_004894 COc1ccccc1N2CCN(CC2)C(=O)C(C)N3C(=O)c4ccccc4C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O11 compound treatment 0.189 -0.00337 -0.1 0.185 -0.00503 -0.29 -0.279 -0.9037 1696403 ChemDiv2_004895 COC(=O)c1cc(nc2ccccc12)c3cccc(N)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O12 compound treatment 0.184 -0.00837 -0.26 0.18 -0.01 -0.58 -0.5919 -0.9333 1864300 ChemDiv2_004896 Cc1n[nH]c(=O)nc1NC2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O13 compound treatment 0.194 0.00163 0.05 0.205 0.015 0.86 0.6466 0.7467 1986091 ChemDiv2_004897 CCOC(=O)Cn1cc2n(C)c(=O)n(C)c(=O)c2c1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O14 compound treatment 0.175 -0.0174 -0.53 0.184 -0.00603 -0.35 -0.6243 -0.9785 1986092 ChemDiv2_004898 Cc1cc(O)n(n1)c2nc3ccccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O15 compound treatment 0.205 0.0126 0.39 0.206 0.016 0.92 0.9267 0.9261 1986093 ChemDiv2_004899 OC(=O)CCc1ccc(c2ccc(F)cc2)n1Cc3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O16 compound treatment 0.197 0.00463 0.14 0.196 0.00597 0.34 0.3443 0.9234 1986094 ChemDiv2_004900 Cc1ccc(cc1S(=O)(=O)N2CCCC2)c3nn(C)c(=O)c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O17 compound treatment 0.189 -0.00337 -0.1 0.191 9.67E-4 0.06 -0.0339 -0.2878 1986095 ChemDiv2_004901 CCCOc1ccc(cc1)N2CC(CC2=O)C(=O)Nc3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O18 compound treatment 0.191 -0.00137 -0.04 0.192 0.00197 0.11 0.0504 0.416 1876335 ChemDiv2_004902 CC(Sc1nc(=O)cc(N)n1c2ccccc2)C(=O)Nc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O19 compound treatment 0.167 -0.0254 -0.78 0.171 -0.019 -1.1 -1.3292 -0.9859 1986096 ChemDiv2_004903 Cc1ccc(cc1)C2C=C(Nc3nc(nn23)N4C(=O)CCC4=O)c5ccc(Cl)cc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O20 compound treatment 0.189 -0.00337 -0.1 0.194 0.00397 0.23 0.0886 0.3523 1986097 ChemDiv2_004904 CCOC(=O)c1sc(NC(=O)c2c(Br)cnn2CC)c(C#N)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O21 compound treatment 0.184 -0.00837 -0.26 0.185 -0.00503 -0.29 -0.3877 -0.9982 1986098 ChemDiv2_004905 NC1=C(C#N)C(c2ccccc2Cl)c3c(O)ncnc3O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O22 compound treatment 0.183 -0.00937 -0.29 0.182 -0.00803 -0.46 -0.532 -0.9738 1986099 ChemDiv2_004906 Cn1cc(Cl)c(n1)C(=O)NC2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O23 mock treatment 0.181 -0.0114 -0.35 0.174 -0.016 -0.93 -0.9022 -0.9114 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 O24 mock treatment 0.195 0.00263 0.08 0.209 0.019 1.1 0.8317 0.7572 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P01 compound treatment 0.235 0.0426 1.31 0.23 0.04 2.31 2.5593 0.9641 1986100 ChemDiv2_004907 COc1ccc(CCNC(=O)c2nn(C)cc2Cl)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P02 compound treatment 0.215 0.0226 0.7 0.211 0.021 1.21 1.3483 0.9654 1986101 ChemDiv2_004908 CNC(=O)c1ccc(cc1)c2nn(C)c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P03 compound treatment 0.219 0.0266 0.82 0.227 0.037 2.14 2.0888 0.9134 1986102 ChemDiv2_004909 OCCN1CCN(CC1)C(=O)CCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P04 compound treatment 0.219 0.0266 0.82 0.221 0.031 1.79 1.8438 0.9373 1986103 ChemDiv2_004910 COc1nc(NCC(C)C)nc(Oc2ccc(OCc3ccccc3)nn2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P05 compound treatment 0.224 0.0316 0.97 0.217 0.027 1.56 1.7891 0.9743 1986104 ChemDiv2_004911 OC(=O)C1C2OC3(CN(C4CCCC4)C(=O)C13)C=C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P06 compound treatment 0.198 0.00563 0.17 0.208 0.018 1.04 0.8561 0.8138 1986105 ChemDiv2_004912 Nc1nc(CN2CCc3ccccc3C2)nc(Nc4ccccc4)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P07 compound treatment 0.23 0.0376 1.16 0.228 0.038 2.19 2.3689 0.9554 1986106 ChemDiv2_004913 Cc1n[nH]c(=O)nc1N2CCc3ccccc3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P08 compound treatment 0.246 0.0536 1.65 0.254 0.064 3.69 3.7787 0.9339 1986107 ChemDiv2_004914 Clc1ccc(SCc2cc(=O)n3ncnc3[nH]2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P09 compound treatment 0.213 0.0206 0.63 0.246 0.056 3.23 2.7343 0.83 1986108 ChemDiv2_004915 COC(=O)c1ccc(COc2ccc(cc2OC)C3NC(CS3)C(=O)O)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P10 compound treatment 0.209 0.0166 0.51 0.209 0.019 1.1 1.1362 0.9398 1986109 ChemDiv2_004916 Cc1cccc(c1)C2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c5ccccc5C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P11 compound treatment 0.227 0.0346 1.06 0.228 0.038 2.19 2.3036 0.945 1986110 ChemDiv2_004917 CC(Oc1cccc(Cl)c1)c2nc(no2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P12 compound treatment 0.217 0.0246 0.76 0.228 0.038 2.19 2.0862 0.8992 1986111 ChemDiv2_004918 CCC1(C)Cc2ccccc2-c3nc(c4ccccc4)n(CCO)c(=O)c31 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P13 compound treatment 0.185 -0.00737 -0.23 0.208 0.018 1.04 0.5734 0.5398 1986112 ChemDiv2_004919 CC(C)n1c(NCc2ccc(cc2)N(C)C)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P14 compound treatment 0.209 0.0166 0.51 0.218 0.028 1.62 1.5038 0.8875 1986113 ChemDiv2_004920 COc1ccc(OC)c(c1)C(=O)c2oc3ccc(OC)cc3c2N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P15 compound treatment 0.234 0.0416 1.28 0.231 0.041 2.37 2.5784 0.9584 1986114 ChemDiv2_004921 Cc1nnc(SCCN2C(=O)c3ccccc3C2=O)nc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P16 compound treatment 0.226 0.0336 1.03 0.213 0.023 1.33 1.6692 0.9924 1986115 ChemDiv2_004922 Cc1ccc(cc1F)C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C42C(=O)N(CC=C)c5ccccc54 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P17 compound treatment 0.211 0.0186 0.57 0.213 0.023 1.33 1.343 0.9295 1211907 ChemDiv2_004923 Cn1c(SCC(=O)Nc2ccccc2)nc3n(C)c(=O)n(C)c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P18 compound treatment 0.214 0.0216 0.67 0.239 0.049 2.83 2.4702 0.8502 1986116 ChemDiv2_004924 Nc1nc2ccccc2n1C(=O)CCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P19 compound treatment 0.25 0.0576 1.77 0.239 0.049 2.83 3.2531 0.9747 1986117 ChemDiv2_004925 CCN(CC)C(=O)CN1C(=O)c2cccc3cccc1c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P20 compound treatment 0.226 0.0336 1.03 0.201 0.011 0.63 1.1791 0.9723 1986118 ChemDiv2_004926 CC(C)N(Cc1nc2ccccc2[nH]1)C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P21 compound treatment 0.203 0.0106 0.33 0.214 0.024 1.38 1.2099 0.8506 1673682 ChemDiv2_004927 OC(=O)CC1SC(=O)NC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P22 compound treatment 0.199 0.00663 0.2 0.222 0.032 1.85 1.4497 0.7804 1986119 ChemDiv2_004928 O=C1N(C(=O)c2ccccc12)c3nc4[nH]c(cc(=O)n4n3)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P23 mock treatment 0.226 0.0336 1.03 0.217 0.027 1.56 1.8326 0.9802 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1382 P24 mock treatment 0.215 0.0226 0.7 0.207 0.017 0.98 1.185 0.9859 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A01 compound treatment 0.225 0.0244 0.75 0.235 0.0418 2.41 2.2389 0.8853 1986120 ChemDiv2_004929 O=C(Nc1nc2[nH]c(cc(=O)n2n1)c3ccccc3)c4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A02 compound treatment 0.186 -0.0146 -0.45 0.188 -0.00519 -0.3 -0.5288 -0.981 1986121 ChemDiv2_004930 COc1ccc(OCC(O)Cn2c(=N)n(CC=C)c3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A03 compound treatment 0.236 0.0354 1.09 0.236 0.0428 2.47 2.519 0.9322 1547468 ChemDiv2_004931 CC(C)(C)S(=O)(=O)c1ccccn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A04 compound treatment 0.193 -0.00756 -0.23 0.179 -0.0142 -0.82 -0.7442 -0.8733 1986122 ChemDiv2_004932 Fc1ccc(cc1)N(Cc2nc3ccccc3[nH]2)Cc4nc5ccccc5[nH]4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A05 compound treatment 0.189 -0.0116 -0.36 0.207 0.0138 0.8 0.3124 0.3578 1986123 ChemDiv2_004933 COC(=O)c1ccccc1NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A06 compound treatment 0.203 0.00244 0.07 0.215 0.0218 1.26 0.9436 0.7479 1986124 ChemDiv2_004934 Oc1ccc(Oc2nc(nc(n2)N3CCCCC3)N4CCCCC4)nn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A07 compound treatment 0.22 0.0194 0.6 0.214 0.0208 1.2 1.2725 0.948 1986125 ChemDiv2_004935 Cc1cccc(NC(=O)Cn2cc(C(=O)C3CC3)c4ccccc24)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A08 compound treatment 0.232 0.0314 0.97 0.249 0.0558 3.22 2.9629 0.8804 1986126 ChemDiv2_004936 Cc1cccc2c(C)nc(Nc3nc(CSc4ccc(Cl)cc4)cc(=O)[nH]3)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A09 compound treatment 0.211 0.0104 0.32 0.207 0.0138 0.8 0.7909 0.92 1986127 ChemDiv2_004937 Cc1ccc2n(CC(O)CNCC3CCCO3)c4CCCCc4c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A10 compound treatment 0.225 0.0244 0.75 0.232 0.0388 2.24 2.1164 0.8952 1986128 ChemDiv2_004938 CC(NC(=O)c1nn(C)c(=O)c2ccccc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A11 compound treatment 0.236 0.0354 1.09 0.231 0.0378 2.18 2.3147 0.9485 1986129 ChemDiv2_004939 CCCc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A12 compound treatment 0.211 0.0104 0.32 0.215 0.0218 1.26 1.1176 0.8598 1986130 ChemDiv2_004940 COc1ccc(cc1c2nnc3c4ccccc4c(C)nn23)S(=O)(=O)NCc5cccnc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A13 compound treatment 0.224 0.0234 0.72 0.213 0.0198 1.14 1.3186 0.9752 1986131 ChemDiv2_004941 Oc1ccc(cc1)C2N(C(=O)c3oc4ccccc4c(=O)c23)c5ccccn5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A14 compound treatment 0.205 0.00444 0.14 0.182 -0.0112 -0.65 -0.3607 -0.5458 1986132 ChemDiv2_004942 COc1cccc2c3nc(nc(NC(=O)C)c3c(=O)oc12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A15 compound treatment 0.211 0.0104 0.32 0.211 0.0178 1.03 0.9542 0.8857 1986133 ChemDiv2_004943 COc1ccc2-c3nc(NC(=O)c4ccccc4)sc3Cc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A16 compound treatment 0.21 0.00944 0.29 0.193 -1.94E-4 -0.01 0.1973 0.6794 1986134 ChemDiv2_004944 CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)Cn3nnc4ccccc34)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A17 compound treatment 0.215 0.0144 0.44 0.254 0.0608 3.51 2.7974 0.7902 1986135 ChemDiv2_004945 CC(C)NS(=O)(=O)c1cc(ccc1C)c2nnc3c4ccccc4c(C)nn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A18 compound treatment 0.23 0.0294 0.91 0.2 0.00681 0.39 0.9182 0.9302 1986136 ChemDiv2_004946 CCOc1nc(ccc1c2noc(n2)c3ccco3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A19 compound treatment 0.217 0.0164 0.51 0.21 0.0168 0.97 1.0439 0.9538 1986137 ChemDiv2_004947 C(Sc1nnc(C2CC2)n1c3ccccc3)c4nc(no4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A20 compound treatment 0.206 0.00544 0.17 0.239 0.0458 2.65 1.9891 0.7503 1986138 ChemDiv2_004948 OC(=O)Cn1cc(C(=O)C2CCCCC2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A21 compound treatment 0.211 0.0104 0.32 0.193 -1.94E-4 -0.01 0.2191 0.6821 1986139 ChemDiv2_004949 CCOC(=O)c1oc2cc(O)ccc2c(=O)c1c3ccc4OCCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A22 compound treatment 0.211 0.0104 0.32 0.188 -0.00519 -0.3 0.0149 0.0338 1986140 ChemDiv2_004950 CCC(=O)c1cn(CC(=O)N2CCOCC2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A23 mock treatment 0.229 0.0284 0.87 0.214 0.0208 1.2 1.4682 0.9878 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 A24 mock treatment 0.219 0.0184 0.57 0.215 0.0218 1.26 1.2916 0.9351 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B01 compound treatment 0.247 0.0464 1.43 0.231 0.0378 2.18 2.554 0.9788 1986141 ChemDiv2_004951 OC(=O)c1ccccc1c2cc(=O)c3cc(Cl)ccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B02 compound treatment 0.197 -0.00356 -0.11 0.196 0.00281 0.16 0.0371 0.1899 1574488 ChemDiv2_004952 Cn1ccnc1SCC(=O)Nc2ccccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B03 compound treatment 0.202 0.00144 0.04 0.202 0.00881 0.51 0.3909 0.7657 1986142 ChemDiv2_004953 O=C(Cn1c(nc2ccccc12)c3ccccn3)NCCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B04 compound treatment 0.205 0.00444 0.14 0.211 0.0178 1.03 0.8238 0.794 1986143 ChemDiv2_004954 Cn1c2ccccc2c3nnc(SCC(=O)NC4=NC(=O)CS4)nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B05 compound treatment 0.194 -0.00656 -0.2 0.199 0.00581 0.34 0.0944 0.2413 1986144 ChemDiv2_004955 Cc1ccc2cc(c3noc(n3)C4CCCO4)c(O)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B06 compound treatment 0.191 -0.00956 -0.29 0.194 8.06E-4 0.05 -0.175 -0.5878 1986145 ChemDiv2_004956 O=S1(=O)N=C(NC2CC2)c3ccccc31 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B07 compound treatment 0.169 -0.0316 -0.97 0.173 -0.0202 -1.17 -1.5111 -0.9958 1986146 ChemDiv2_004957 O=C(Nc1cccc(c1)c2nc3ncccc3o2)c4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B08 compound treatment 0.156 -0.0446 -1.37 0.158 -0.0352 -2.03 -2.4065 -0.9816 1986147 ChemDiv2_004958 OC(CSc1nc(cc(c1C#N)c2ccccc2)c3cccs3)CN4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B09 compound treatment 0.197 -0.00356 -0.11 0.198 0.00481 0.28 0.1188 0.3982 1986148 ChemDiv2_004959 CCOc1ccc(cc1OC)C2N(CC3CCCO3)C(=O)c4oc5ccc(F)cc5c(=O)c24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B10 compound treatment 0.189 -0.0116 -0.36 0.189 -0.00419 -0.24 -0.4227 -0.9825 1125460 ChemDiv2_004960 CC(C)CN1C(=O)c2ccc(cc2C1=O)C(=O)Nc3nccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B11 compound treatment 0.191 -0.00956 -0.29 0.194 8.06E-4 0.05 -0.175 -0.5878 1986149 ChemDiv2_004961 CCS(=O)(=O)c1nc2ccccc2n1CCOc3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B12 compound treatment 0.197 -0.00356 -0.11 0.197 0.00381 0.22 0.078 0.3175 1986150 ChemDiv2_004962 CCOc1ccccc1NC(=O)CSc2nnc(o2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B13 compound treatment 0.207 0.00644 0.2 0.209 0.0158 0.91 0.7856 0.8409 1986151 ChemDiv2_004963 CC(NCC(O)Cn1c2ccccc2c3ccccc13)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B14 compound treatment 0.18 -0.0206 -0.63 0.18 -0.0132 -0.76 -0.986 -0.9957 1694533 ChemDiv2_004964 Cc1ccccc1N2CCN(CC2)C(=O)c3ccccc3O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B15 compound treatment 0.186 -0.0146 -0.45 0.187 -0.00619 -0.36 -0.5696 -0.9938 1986152 ChemDiv2_004965 CCc1nc(SCC(=O)c2ccc(C)cc2)c(C#N)cc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B16 compound treatment 0.196 -0.00456 -0.14 0.19 -0.00319 -0.18 -0.2297 -0.9909 1232007 ChemDiv2_004966 COc1cc2CCN=C(CC(C)C)c2cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B17 compound treatment 0.197 -0.00356 -0.11 0.201 0.00781 0.45 0.2414 0.5202 1986153 ChemDiv2_004967 COCc1cc(C)c(C#N)c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B18 compound treatment 0.189 -0.0116 -0.36 0.197 0.00381 0.22 -0.096 -0.2296 1619243 ChemDiv2_004968 COc1cc(cc(OC)c1OC)c2nc(no2)c3nonc3N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B19 compound treatment 0.186 -0.0146 -0.45 0.187 -0.00619 -0.36 -0.5696 -0.9938 1986154 ChemDiv2_004969 O=c1cc(nc(o1)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B20 compound treatment 0.192 -0.00856 -0.26 0.192 -0.00119 -0.07 -0.235 -0.8631 1689502 ChemDiv2_004970 Cc1cc(C)c2c(N)c(sc2n1)c3nc4ccccc4[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B21 compound treatment 0.198 -0.00256 -0.08 0.197 0.00381 0.22 0.0997 0.427 1146020 ChemDiv2_004971 CC(C)(C)OC(=O)NCCc1c[nH]c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B22 compound treatment 0.192 -0.00856 -0.26 0.189 -0.00419 -0.24 -0.3575 -0.9991 1931126 ChemDiv2_004972 C(Sc1nnc[nH]1)c2ccc(CSc3nnc[nH]3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B23 mock treatment 0.195 -0.00556 -0.17 0.198 0.00481 0.28 0.0753 0.231 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 B24 mock treatment 0.198 -0.00256 -0.08 0.225 0.0318 1.84 1.2433 0.6762 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C01 compound treatment 0.199 -0.00156 -0.05 0.203 0.00981 0.57 0.3665 0.6448 1986155 ChemDiv2_004973 COc1ccc(cc1)C2C=C(Nc3nc(NC(=O)Cc4ccccc4)nn23)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C02 compound treatment 0.176 -0.0246 -0.76 0.182 -0.0112 -0.65 -0.9913 -0.997 1986156 ChemDiv2_004974 COc1cccc(CNc2nc3ccccc3n2C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C03 compound treatment 0.187 -0.0136 -0.42 0.183 -0.0102 -0.59 -0.7113 -0.9857 1986157 ChemDiv2_004975 CCOC(=O)c1c(N)nn(C(=O)C(C)C)c1c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C04 compound treatment 0.209 0.00844 0.26 0.203 0.00981 0.57 0.584 0.9374 1986158 ChemDiv2_004976 CCOC(=O)C1=C(CSc2nc(ccc2C#N)c3ccccc3)OC(=C(C#N)C1c4cccnc4)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C05 compound treatment 0.193 -0.00756 -0.23 0.188 -0.00519 -0.3 -0.3766 -0.9921 1986159 ChemDiv2_004977 Cc1ccc(cc1)N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C06 compound treatment 0.18 -0.0206 -0.63 0.179 -0.0142 -0.82 -1.0269 -0.9918 1986160 ChemDiv2_004978 Cn1nc(Oc2nc(nc(n2)N3CCCCC3)N4CCCCC4)ccc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C07 compound treatment 0.183 -0.0176 -0.54 0.184 -0.00919 -0.53 -0.7574 -1.0 1986161 ChemDiv2_004979 COC(=O)Cn1cc(C(=O)C2CC2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C08 compound treatment 0.184 -0.0166 -0.51 0.184 -0.00919 -0.53 -0.7357 -0.9998 1986162 ChemDiv2_004980 Clc1ccc2nc(Nc3nc4CCCc4c(=O)[nH]3)nc(c5ccccc5)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C09 compound treatment 0.175 -0.0256 -0.79 0.18 -0.0132 -0.76 -1.0948 -0.9999 1986163 ChemDiv2_004981 Cc1ccc2n(CC(O)CNC(C)(C)C)c3CCCCc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C10 compound treatment 0.181 -0.0196 -0.6 0.181 -0.0122 -0.7 -0.9234 -0.9969 1986164 ChemDiv2_004982 Cn1nc(C(=O)NCc2cccnc2)c3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C11 compound treatment 0.184 -0.0166 -0.51 0.181 -0.0122 -0.7 -0.8582 -0.9873 1986165 ChemDiv2_004983 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)OCCNC2=NS(=O)(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C12 compound treatment 0.16 -0.0406 -1.25 0.16 -0.0332 -1.92 -2.2378 -0.9783 1986166 ChemDiv2_004984 CC(Nc1nc(nc2ccccc12)N3CCN(CC3)S(=O)(=O)C)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C13 compound treatment 0.187 -0.0136 -0.42 0.186 -0.00719 -0.42 -0.5887 -1.0 1986167 ChemDiv2_004985 CCOc1ccc(cc1)C2N(C(=O)c3oc4ccccc4c(=O)c23)c5ccccn5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C14 compound treatment 0.183 -0.0176 -0.54 0.181 -0.0122 -0.7 -0.8799 -0.9914 1986168 ChemDiv2_004986 COc1cccc2c1oc(=O)c3c(NC(=O)C)nc4CCCCc4c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C15 compound treatment 0.172 -0.0286 -0.88 0.171 -0.0222 -1.28 -1.5276 -0.983 1986169 ChemDiv2_004987 CC(=O)Nc1ccc2OCN(Cc3ccccc3)Cc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C16 compound treatment 0.17 -0.0306 -0.94 0.173 -0.0202 -1.17 -1.4894 -0.9943 1986170 ChemDiv2_004988 CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3CCN(CCO)CC3)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C17 compound treatment 0.173 -0.0276 -0.85 0.18 -0.0132 -0.76 -1.1382 -0.9986 1986171 ChemDiv2_004989 CN(CCO)S(=O)(=O)c1cc(ccc1C)c2nnc3c4ccccc4c(C)nn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C18 compound treatment 0.183 -0.0176 -0.54 0.182 -0.0112 -0.65 -0.8391 -0.996 1986172 ChemDiv2_004990 O=C(C1CCCN(C1)S(=O)(=O)Cc2ccccc2)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C19 compound treatment 0.178 -0.0226 -0.69 0.183 -0.0102 -0.59 -0.907 -0.9967 1986173 ChemDiv2_004991 CN(c1ccccc1)c2cc(=O)n(C)c(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C20 compound treatment 0.181 -0.0196 -0.6 0.176 -0.0172 -0.99 -1.1276 -0.9712 1986174 ChemDiv2_004992 NC(=O)Cn1cc(C(=O)c2ccco2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C21 compound treatment 0.163 -0.0376 -1.16 0.169 -0.0242 -1.4 -1.805 -0.9955 1986175 ChemDiv2_004993 Oc1ccc2c(=O)c(coc2c1)c3ccc4OCCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C22 compound treatment 0.182 -0.0186 -0.57 0.178 -0.0152 -0.88 -1.0242 -0.9783 1986176 ChemDiv2_004994 CCC(=O)c1cn(CC(=O)NCC2CCCO2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C23 mock treatment 0.187 -0.0136 -0.42 0.182 -0.0112 -0.65 -0.7521 -0.9775 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 C24 mock treatment 0.221 0.0204 0.63 0.186 -0.00719 -0.42 0.1506 0.1999 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D01 compound treatment 0.2 -5.62E-4 -0.02 0.196 0.00281 0.16 0.1024 0.6281 1986177 ChemDiv2_004995 Cc1nnc2sc(nn12)c3ccc(C)c(N)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D02 compound treatment 0.186 -0.0146 -0.45 0.189 -0.00419 -0.24 -0.488 -0.9584 1330190 ChemDiv2_004996 CN1CCN(CC1)C(=O)c2cnn(c2NC(=O)c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D03 compound treatment 0.192 -0.00856 -0.26 0.196 0.00281 0.16 -0.0716 -0.2315 1986178 ChemDiv2_004997 C(c1nnc2sc(nn12)c3ccccn3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D04 compound treatment 0.195 -0.00556 -0.17 0.19 -0.00319 -0.18 -0.2514 -0.9993 1986179 ChemDiv2_004998 CCn1c2ccccc2c3nnc(SCC(=O)NC4=NC(=O)CS4)nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D05 compound treatment 0.187 -0.0136 -0.42 0.182 -0.0112 -0.65 -0.7521 -0.9775 1986180 ChemDiv2_004999 CC(C)Cc1nc(no1)c2cc3ccc(C)cc3nc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D06 compound treatment 0.2 -5.62E-4 -0.02 0.205 0.0118 0.68 0.47 0.6889 1986181 ChemDiv2_005000 CCC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc3sc4CCCCc4c3C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D07 compound treatment 0.189 -0.0116 -0.36 0.196 0.00281 0.16 -0.1368 -0.3501 1986182 ChemDiv2_005001 COc1ccccc1CNc2nc3ccccc3n2C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D08 compound treatment 0.185 -0.0156 -0.48 0.187 -0.00619 -0.36 -0.5914 -0.9897 1126086 ChemDiv2_005002 CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc4ccc(Cl)cn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D09 compound treatment 0.198 -0.00256 -0.08 0.205 0.0118 0.68 0.4265 0.6213 1986183 ChemDiv2_005003 COc1ccc(OCCS(=O)(=O)c2nc3ccccc3[nH]2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D10 compound treatment 0.183 -0.0176 -0.54 0.184 -0.00919 -0.53 -0.7574 -1.0 1096912 ChemDiv2_005004 CN(C)c1nc2n(C)c(=O)n(C)c(=O)c2n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D11 compound treatment 0.195 -0.00556 -0.17 0.201 0.00781 0.45 0.1979 0.4103 1986184 ChemDiv2_005005 COc1ccc(cc1)N(C(=O)c2cccnc2)S(=O)(=O)c3cccc4cccnc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D12 compound treatment 0.179 -0.0216 -0.66 0.184 -0.00919 -0.53 -0.8444 -0.9939 1946270 ChemDiv2_005006 Cc1cc(C)nc(N=c2[nH]c(=O)c3ccccc3s2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D13 compound treatment 0.189 -0.0116 -0.36 0.197 0.00381 0.22 -0.096 -0.2296 1175708 ChemDiv2_005007 OC(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D14 compound treatment 0.17 -0.0306 -0.94 0.173 -0.0202 -1.17 -1.4894 -0.9943 1569672 ChemDiv2_005008 CCn1c(=N)n(CC(=O)c2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D15 compound treatment 0.184 -0.0166 -0.51 0.182 -0.0112 -0.65 -0.8173 -0.993 1986185 ChemDiv2_005009 NC(=O)c1ccc(cc1)C2SCC(=O)N2Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D16 compound treatment 0.184 -0.0166 -0.51 0.196 0.00281 0.16 -0.2456 -0.4594 1417405 ChemDiv2_005010 Clc1ccc(CSc2nc3cccnc3[nH]2)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D17 compound treatment 0.184 -0.0166 -0.51 0.185 -0.00819 -0.47 -0.6948 -0.9993 1579169 ChemDiv2_005011 CN(C)c1nc(nc(n1)N(C#N)S(=O)(=O)c2ccc(C)cc2)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D18 compound treatment 0.185 -0.0156 -0.48 0.187 -0.00619 -0.36 -0.5914 -0.9897 1127574 ChemDiv2_005012 Cn1nc(CC(=O)NCCN2C(=O)CSC2=O)c3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D19 compound treatment 0.182 -0.0186 -0.57 0.193 -1.94E-4 -0.01 -0.4116 -0.7208 1986186 ChemDiv2_005013 Nc1nc(n[nH]1)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D20 compound treatment 0.19 -0.0106 -0.32 0.192 -0.00119 -0.07 -0.2784 -0.8385 1126200 ChemDiv2_005014 Nc1nonc1c2noc(CCCN3C(=O)c4ccccc4C3=O)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D21 compound treatment 0.182 -0.0186 -0.57 0.179 -0.0142 -0.82 -0.9834 -0.9844 1268003 ChemDiv2_005015 Cc1cc(C)nc(SCC(=O)Oc2cccc(OC(=O)CSc3nc(C)cc(C)n3)c2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D22 compound treatment 0.187 -0.0136 -0.42 0.187 -0.00619 -0.36 -0.5479 -0.9971 1935511 ChemDiv2_005016 Brc1ccc2nc(SCC(=O)NCc3ccco3)n(c4ccccc4)c(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D23 mock treatment 0.182 -0.0186 -0.57 0.183 -0.0102 -0.59 -0.82 -0.9999 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 D24 mock treatment 0.187 -0.0136 -0.42 0.189 -0.00419 -0.24 -0.4662 -0.9666 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E01 compound treatment 0.167 -0.0336 -1.03 0.167 -0.0262 -1.51 -1.7997 -0.9826 1215118 ChemDiv2_005017 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E02 compound treatment 0.188 -0.0126 -0.39 0.183 -0.0102 -0.59 -0.6895 -0.9791 1986187 ChemDiv2_005018 CCCn1c(NCc2cccc(OC)c2OC)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E03 compound treatment 0.188 -0.0126 -0.39 0.186 -0.00719 -0.42 -0.567 -0.9993 1945983 ChemDiv2_005019 CN(C)CCSc1nc(O)c(c2ccccc2)c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E04 compound treatment 0.19 -0.0106 -0.32 0.192 -0.00119 -0.07 -0.2784 -0.8385 1986188 ChemDiv2_005020 CCOC(=O)CC1=C(C(C(=C(N)O1)C#N)c2ccc(C)o2)C(=O)OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E05 compound treatment 0.183 -0.0176 -0.54 0.181 -0.0122 -0.7 -0.8799 -0.9914 1986189 ChemDiv2_005021 NC(=O)Cn1c(nc2ccccc12)S(=O)(=O)Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E06 compound treatment 0.188 -0.0126 -0.39 0.185 -0.00819 -0.47 -0.6078 -0.9949 1986190 ChemDiv2_005022 CN(C)c1nc(Oc2ccc(=O)n(n2)c3ccccc3)nc(n1)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E07 compound treatment 0.172 -0.0286 -0.88 0.24 0.0468 2.7 1.2905 0.454 1986191 ChemDiv2_005023 O=C(Cn1cc(C(=O)C2CC2)c3ccccc13)NCc4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E08 compound treatment 0.189 -0.0116 -0.36 0.191 -0.00219 -0.13 -0.341 -0.9034 1986192 ChemDiv2_005024 CCc1nc2ccccc2n1CC(O)COc3cc(OC)cc(OC)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E09 compound treatment 0.197 -0.00356 -0.11 0.197 0.00381 0.22 0.078 0.3175 1986193 ChemDiv2_005025 COC(=O)CSc1nc(C)cc(Oc2ccccc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E10 compound treatment 0.191 -0.00956 -0.29 0.193 -1.94E-4 -0.01 -0.2159 -0.7335 1986194 ChemDiv2_005026 Cn1nc(C(=O)NCC2CCCO2)c3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E11 compound treatment 0.213 0.0124 0.38 0.221 0.0278 1.61 1.4062 0.8517 1986195 ChemDiv2_005027 OC(=O)c1c(NC(=O)Cn2c(=O)sc3ccccc23)sc4CCCCc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E12 compound treatment 0.19 -0.0106 -0.32 0.189 -0.00419 -0.24 -0.401 -0.9896 1986196 ChemDiv2_005028 CC(C)CCOc1cccc(c1)C2N(CCCN3CCOCC3)C(=O)c4oc5ccccc5c(=O)c24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E13 compound treatment 0.201 4.38E-4 0.01 0.195 0.00181 0.1 0.0833 0.7917 1986197 ChemDiv2_005029 C=CCOc1cccc(c1)C2N(C(=O)c3oc4ccccc4c(=O)c23)c5ccccn5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E14 compound treatment 0.18 -0.0206 -0.63 0.182 -0.0112 -0.65 -0.9043 -0.9999 1986198 ChemDiv2_005030 Cc1cc(C)nc(Nc2n[nH]c(Cc3ccccc3)n2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E15 compound treatment 0.185 -0.0156 -0.48 0.185 -0.00819 -0.47 -0.6731 -1.0 1107238 ChemDiv2_005031 COc1ccc2OCN(Cc3ccccc3)Cc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E16 compound treatment 0.186 -0.0146 -0.45 0.189 -0.00419 -0.24 -0.488 -0.9584 1986199 ChemDiv2_005032 COc1nc(C)ccc1c2noc(n2)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E17 compound treatment 0.18 -0.0206 -0.63 0.158 -0.0352 -2.03 -1.8845 -0.8852 1986200 ChemDiv2_005033 COc1ccc(cc1S(=O)(=O)N2CCN(C)CC2)c3nnc4c5ccccc5c(C)nn34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E18 compound treatment 0.192 -0.00856 -0.26 0.191 -0.00219 -0.13 -0.2758 -0.9438 1986201 ChemDiv2_005034 O=S(=O)(CC1CSc2ncnc3ncn1c23)c4ccc5ccccc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E19 compound treatment 0.16 -0.0406 -1.25 0.157 -0.0362 -2.09 -2.3603 -0.9696 1986202 ChemDiv2_005035 CCOC(=O)c1oc2c(CN3CCCCC3C)c(O)ccc2c(=O)c1c4ccc(OC)c(OC)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E20 compound treatment 0.191 -0.00956 -0.29 0.192 -0.00119 -0.07 -0.2567 -0.8498 1986203 ChemDiv2_005036 O=C(Cn1cc(C(=O)c2ccco2)c3ccccc13)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E21 compound treatment 0.185 -0.0156 -0.48 0.186 -0.00719 -0.42 -0.6322 -0.9975 1986204 ChemDiv2_005037 COc1ccccc1Oc2c(C)oc3cc(OC(=O)N(C)C)ccc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E22 compound treatment 0.193 -0.00756 -0.23 0.194 8.06E-4 0.05 -0.1315 -0.5545 1986205 ChemDiv2_005038 CCC(=O)c1cn(CC(=O)NCc2ccco2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E23 mock treatment 0.185 -0.0156 -0.48 0.186 -0.00719 -0.42 -0.6322 -0.9975 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 E24 mock treatment 0.191 -0.00956 -0.29 0.19 -0.00319 -0.18 -0.3384 -0.9747 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F01 compound treatment 0.204 0.00344 0.11 0.198 0.00481 0.28 0.2711 0.9125 1986206 ChemDiv2_005039 CC(=O)Nc1cc(ccc1C)c2nn3c(C)nnc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F02 compound treatment 0.194 -0.00656 -0.2 0.196 0.00281 0.16 -0.0281 -0.1085 1139756 ChemDiv2_005040 CSc1nsc(SC)c1NC(=O)OCCc2ccccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F03 compound treatment 0.19 -0.0106 -0.32 0.191 -0.00219 -0.13 -0.3193 -0.9157 1986207 ChemDiv2_005041 Cc1nccn1CCc2nc(N)nc(N)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F04 compound treatment 0.186 -0.0146 -0.45 0.187 -0.00619 -0.36 -0.5696 -0.9938 1716283 ChemDiv2_005042 CCNC(=O)C1CCCN1C(=O)OCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F05 compound treatment 0.2 -5.62E-4 -0.02 0.197 0.00381 0.22 0.1432 0.6495 1986208 ChemDiv2_005043 Cc1ccc2nc(O)c(cc2c1)c3noc(n3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F06 compound treatment 0.188 -0.0126 -0.39 0.189 -0.00419 -0.24 -0.4445 -0.9747 1251351 ChemDiv2_005044 CCC(Sc1nc2ccccc2o1)C(=O)Nc3ccccc3C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F07 compound treatment 0.196 -0.00456 -0.14 0.193 -1.94E-4 -0.01 -0.1071 -0.761 1986209 ChemDiv2_005045 CC(C)n1c(NCc2cccs2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F08 compound treatment 0.204 0.00344 0.11 0.204 0.0108 0.62 0.5161 0.8153 1724410 ChemDiv2_005046 O=C(N1CCCc2ccccc12)c3cccc(c3)S(=O)(=O)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F09 compound treatment 0.183 -0.0176 -0.54 0.179 -0.0142 -0.82 -0.9616 -0.9795 1986210 ChemDiv2_005047 CCn1c2nnc(SC(C)C(=O)O)n2c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F10 compound treatment 0.185 -0.0156 -0.48 0.19 -0.00319 -0.18 -0.4689 -0.9141 1986211 ChemDiv2_005048 NC(=N)Sc1nc(nc(n1)N2CCCCC2)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F11 compound treatment 0.19 -0.0106 -0.32 0.189 -0.00419 -0.24 -0.401 -0.9896 1820582 ChemDiv2_005049 Cc1cc(C)c2c(N)c(sc2n1)C(=O)N3CCCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F12 compound treatment 0.188 -0.0126 -0.39 0.193 -1.94E-4 -0.01 -0.2811 -0.7273 1442990 ChemDiv2_005050 CC(=O)NC(=O)CSc1nc2ccccc2o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F13 compound treatment 0.193 -0.00756 -0.23 0.194 8.06E-4 0.05 -0.1315 -0.5545 1986212 ChemDiv2_005051 OC(=O)c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F14 compound treatment 0.2 -5.62E-4 -0.02 0.197 0.00381 0.22 0.1432 0.6495 1986213 ChemDiv2_005052 CCc1sc2ncnc(N(C)C)c2c1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F15 compound treatment 0.182 -0.0186 -0.57 0.191 -0.00219 -0.13 -0.4933 -0.8435 1986214 ChemDiv2_005053 Cn1cc(CC(=O)Nc2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F16 compound treatment 0.209 0.00844 0.26 0.216 0.0228 1.32 1.115 0.8304 1514368 ChemDiv2_005054 OC(=O)CCSc1cc(nc(SCCC(=O)O)n1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F17 compound treatment 0.156 -0.0446 -1.37 0.172 -0.0212 -1.22 -1.8347 -0.9984 1122836 ChemDiv2_005055 O=C(NC(C(=O)OCN1C(=O)c2ccccc2C1=O)c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F18 compound treatment 0.184 -0.0166 -0.51 0.185 -0.00819 -0.47 -0.6948 -0.9993 1685243 ChemDiv2_005056 Cc1cc(C)c(C#N)c(Oc2ccc(F)cc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F19 compound treatment 0.197 -0.00356 -0.11 0.195 0.00181 0.1 -0.0037 -0.0244 1552710 ChemDiv2_005057 CC(C)N1C(=O)C2C3C=CC(C2C1=O)C3=C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F20 compound treatment 0.206 0.00544 0.17 0.211 0.0178 1.03 0.8455 0.8114 1153048 ChemDiv2_005058 CC(=O)Nc1nc(cc(c2ccco2)c1C#N)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F21 compound treatment 0.192 -0.00856 -0.26 0.194 8.06E-4 0.05 -0.1533 -0.5731 1733301 ChemDiv2_005059 Cc1nnc(SCC(=O)Nc2nc(cs2)c3ccc(Br)cc3)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F22 compound treatment 0.186 -0.0146 -0.45 0.188 -0.00519 -0.3 -0.5288 -0.981 1427954 ChemDiv2_005060 CCN(CC)c1nc2n(C)c(=O)n(C)c(=O)c2n1CC(=O)c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F23 mock treatment 0.196 -0.00456 -0.14 0.194 8.06E-4 0.05 -0.0663 -0.4483 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 F24 mock treatment 0.207 0.00644 0.2 0.192 -0.00119 -0.07 0.0912 0.4353 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G01 compound treatment 0.196 -0.00456 -0.14 0.192 -0.00119 -0.07 -0.148 -0.9465 1081217 ChemDiv2_005061 Cn1c2ccccc2c3nnc(SCCN4CCOCC4)nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G02 compound treatment 0.177 -0.0236 -0.72 0.174 -0.0192 -1.11 -1.2963 -0.9788 1986215 ChemDiv2_005062 CCCCn1c(NCc2cccs2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G03 compound treatment 0.18 -0.0206 -0.63 0.181 -0.0122 -0.7 -0.9452 -0.9986 1783821 ChemDiv2_005063 CCN(CC)CCSc1nc(O)c(c2ccccc2)c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G04 compound treatment 0.261 0.0604 1.86 0.212 0.0188 1.09 2.0824 0.9673 1986216 ChemDiv2_005064 Nc1nc(CSc2nc3ccccc3o2)nc(n1)c4ccccc4O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G05 compound treatment 0.179 -0.0216 -0.66 0.176 -0.0172 -0.99 -1.1711 -0.9807 1986217 ChemDiv2_005065 Cc1ccc(Nc2nc(=O)[nH]nc2C)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G06 compound treatment 0.181 -0.0196 -0.6 0.178 -0.0152 -0.88 -1.046 -0.983 1986218 ChemDiv2_005066 CCNc1nc(NCC)nc(OCCNS(=O)(=O)c2ccccc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G07 compound treatment 0.188 -0.0126 -0.39 0.18 -0.0132 -0.76 -0.812 -0.9504 1986219 ChemDiv2_005067 CCN(CC)C(=O)Cn1cc(C(=O)C2CC2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G08 compound treatment 0.221 0.0204 0.63 0.2 0.00681 0.39 0.7224 0.9745 1986220 ChemDiv2_005068 COc1ccc(cc1)c2noc(CCCN3C(=O)c4ccccc4C3=O)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G09 compound treatment 0.188 -0.0126 -0.39 0.184 -0.00919 -0.53 -0.6487 -0.9878 1986221 ChemDiv2_005069 OC(=O)CCCNc1nc(Cl)nc(n1)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G10 compound treatment 0.184 -0.0166 -0.51 0.187 -0.00619 -0.36 -0.6131 -0.9851 1986222 ChemDiv2_005070 Cn1nc(C(=O)Nc2cccnc2)c3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G11 compound treatment 0.189 -0.0116 -0.36 0.188 -0.00519 -0.3 -0.4636 -0.9964 1986223 ChemDiv2_005071 CCc1nnc(NC(=O)C2Cc3ccccc3C(=O)O2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G12 compound treatment 0.173 -0.0276 -0.85 0.171 -0.0222 -1.28 -1.5058 -0.9798 1986224 ChemDiv2_005072 Oc1cccc(c1)C2N(CCCN3CCOCC3)C(=O)c4oc5ccc(F)cc5c(=O)c24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G13 compound treatment 0.171 -0.0296 -0.91 0.174 -0.0192 -1.11 -1.4268 -0.9952 1986225 ChemDiv2_005073 C(NCc1ccccc1)c2cn(Cc3ccccc3)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G14 compound treatment 0.19 -0.0106 -0.32 0.187 -0.00619 -0.36 -0.4827 -0.9988 1986226 ChemDiv2_005074 CC(Sc1nnc2sc3ccccc3n12)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G15 compound treatment 0.182 -0.0186 -0.57 0.184 -0.00919 -0.53 -0.7792 -0.9993 1986227 ChemDiv2_005075 OC(=O)CC1SC(=NC1=O)Nc2ccc(O)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G16 compound treatment 0.183 -0.0176 -0.54 0.192 -0.00119 -0.07 -0.4307 -0.7909 1986228 ChemDiv2_005076 COc1nc(ccc1c2noc(n2)c3cccs3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G17 compound treatment 0.176 -0.0246 -0.76 0.178 -0.0152 -0.88 -1.1547 -0.9972 1986229 ChemDiv2_005077 COc1ccc(cc1S(=O)(=O)NCc2cccnc2)c3nnc4c5ccccc5c(C)nn34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G18 compound treatment 0.191 -0.00956 -0.29 0.188 -0.00519 -0.3 -0.4201 -1.0 1986230 ChemDiv2_005078 OCCNc1ncnc2c1sc3nc(c4ccccc4)c5CCCCc5c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G19 compound treatment 0.177 -0.0236 -0.72 0.173 -0.0202 -1.17 -1.3372 -0.9738 1986231 ChemDiv2_005079 CCOC(=O)c1oc2c(CN3CCN(C)CC3)c(O)ccc2c(=O)c1c4ccc(OC)c(OC)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G20 compound treatment 0.182 -0.0186 -0.57 0.182 -0.0112 -0.65 -0.8608 -0.9981 1986232 ChemDiv2_005080 COC(=O)Cn1cc(C(=O)c2ccco2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G21 compound treatment 0.177 -0.0236 -0.72 0.183 -0.0102 -0.59 -0.9287 -0.9947 1986233 ChemDiv2_005081 COc1ccccc1Oc2coc3cc(OCC(=O)N)ccc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G22 compound treatment 0.174 -0.0266 -0.82 0.182 -0.0112 -0.65 -1.0348 -0.9933 1986234 ChemDiv2_005082 CCC(=O)c1cn(CC(=O)NCc2cccs2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G23 mock treatment 0.18 -0.0206 -0.63 0.186 -0.00719 -0.42 -0.741 -0.9792 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 G24 mock treatment 0.187 -0.0136 -0.42 0.175 -0.0182 -1.05 -1.038 -0.9181 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H01 compound treatment 0.208 0.00744 0.23 0.194 8.06E-4 0.05 0.1947 0.834 1986235 ChemDiv2_005083 CC(C)CNc1nc(Oc2ccc(=O)n(C)n2)nc(n1)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H02 compound treatment 0.188 -0.0126 -0.39 0.187 -0.00619 -0.36 -0.5262 -0.9993 1700534 ChemDiv2_005084 CC(=O)Oc1ccc2c(=O)oc(nc2c1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H03 compound treatment 0.201 4.38E-4 0.01 0.197 0.00381 0.22 0.165 0.749 1986236 ChemDiv2_005085 O=C(CN1C(=O)c2cccc3cccc1c23)Nc4ccc(cc4)S(=O)(=O)N5CCCCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H04 compound treatment 0.189 -0.0116 -0.36 0.188 -0.00519 -0.3 -0.4636 -0.9964 1471373 ChemDiv2_005086 O=C(CSc1nc[nH]n1)NC(c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H05 compound treatment 0.176 -0.0246 -0.76 0.181 -0.0122 -0.7 -1.0322 -0.9994 1986237 ChemDiv2_005087 CC(C)c1nc(no1)c2cc3cc(C)ccc3nc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H06 compound treatment 0.183 -0.0176 -0.54 0.186 -0.00719 -0.42 -0.6757 -0.9916 1739657 ChemDiv2_005088 CSc1nc2ccc(cc2s1)N3C(=O)c4ccccc4C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H07 compound treatment 0.164 -0.0366 -1.12 0.164 -0.0292 -1.69 -1.9874 -0.9806 1986238 ChemDiv2_005089 Cn1c(CNc2nc3ccccc3n2CCN4CCCCC4)nc5ccccc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H08 compound treatment 0.187 -0.0136 -0.42 0.189 -0.00419 -0.24 -0.4662 -0.9666 1384173 ChemDiv2_005090 CC(C)(CO)NC(=O)c1cccc(c1)S(=O)(=O)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H09 compound treatment 0.188 -0.0126 -0.39 0.187 -0.00619 -0.36 -0.5262 -0.9993 1986239 ChemDiv2_005091 CCn1c2nnc(SCc3nc4ccccc4[nH]3)n2c5ccccc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H10 compound treatment 0.187 -0.0136 -0.42 0.184 -0.00919 -0.53 -0.6704 -0.9929 1986240 ChemDiv2_005092 ClCCCC(=O)N1CCc2[nH]c3ccccc3c2C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H11 compound treatment 0.18 -0.0206 -0.63 0.175 -0.0182 -1.05 -1.1902 -0.9705 1986241 ChemDiv2_005093 Cc1ccc2oc(c(O)c(=O)c2c1)c3ccc(Cl)c(Cl)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H12 compound treatment 0.171 -0.0296 -0.91 0.19 -0.00319 -0.18 -0.7733 -0.8336 1618540 ChemDiv2_005094 CCCCN1C(C(=C(O)C1=O)C(=O)c2ccc(OC)cc2)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H13 compound treatment 0.191 -0.00956 -0.29 0.19 -0.00319 -0.18 -0.3384 -0.9747 1986242 ChemDiv2_005095 O=C(CSc1ncnc2[nH]cnc12)N3CCN(CC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H14 compound treatment 0.187 -0.0136 -0.42 0.189 -0.00419 -0.24 -0.4662 -0.9666 1526356 ChemDiv2_005096 CCN(CC)C(=O)c1cccnc1Oc2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H15 compound treatment 0.187 -0.0136 -0.42 0.206 0.0128 0.74 0.2281 0.2686 1528101 ChemDiv2_005097 COc1ccccc1n2c(=O)c3cc4c(=O)n(c5ccccc5OC)c(=O)c4cc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H16 compound treatment 0.181 -0.0196 -0.6 0.182 -0.0112 -0.65 -0.8826 -0.9994 1669249 ChemDiv2_005098 Nc1nonc1C(=O)NCc2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H17 compound treatment 0.237 0.0364 1.12 0.233 0.0398 2.3 2.4182 0.9454 1569150 ChemDiv2_005099 Cc1ccc(cc1)C(=O)c2sc3nc(C)ccc3c2N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H18 compound treatment 0.174 -0.0266 -0.82 0.185 -0.00819 -0.47 -0.9123 -0.9663 1986243 ChemDiv2_005100 NC(=O)CSc1nc(N)cc(O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H19 compound treatment 0.184 -0.0166 -0.51 0.187 -0.00619 -0.36 -0.6131 -0.9851 1986244 ChemDiv2_005101 Cc1cc(C)c(C#N)c(SCC(=O)NC2CC2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H20 compound treatment 0.185 -0.0156 -0.48 0.192 -0.00119 -0.07 -0.3872 -0.8007 1603284 ChemDiv2_005102 CCC1(CC)OC(Nc2ccccc21)c3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H21 compound treatment 0.181 -0.0196 -0.6 0.19 -0.00319 -0.18 -0.5559 -0.8833 1327650 ChemDiv2_005103 O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc3ccccc3)Oc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H22 compound treatment 0.186 -0.0146 -0.45 0.191 -0.00219 -0.13 -0.4063 -0.8729 1986245 ChemDiv2_005104 O=C(CSc1nnc(c2ccccc2)n1Cc3ccccc3)c4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H23 mock treatment 0.18 -0.0206 -0.63 0.178 -0.0152 -0.88 -1.0677 -0.9871 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 H24 mock treatment 0.202 0.00144 0.04 0.191 -0.00219 -0.13 -0.0583 -0.4347 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I01 compound treatment 0.206 0.00544 0.17 0.193 -1.94E-4 -0.01 0.1103 0.6584 1402990 ChemDiv2_005105 Cc1c(NC(=O)CSc2nnc3c4ccccc4n(CC=C)c3n2)c(=O)n(c5ccccc5)n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I02 compound treatment 0.183 -0.0176 -0.54 0.177 -0.0162 -0.94 -1.0433 -0.9659 1986246 ChemDiv2_005106 CCN(CC)CCn1c(NCc2ccccc2OC)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I03 compound treatment 0.185 -0.0156 -0.48 0.186 -0.00719 -0.42 -0.6322 -0.9975 1986247 ChemDiv2_005107 Oc1nc(SCCN2CCOCC2)[nH]c(=O)c1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I04 compound treatment 0.188 -0.0126 -0.39 0.185 -0.00819 -0.47 -0.6078 -0.9949 718 ChemDiv2_005108 Cn1c(=O)n(C)c2ncn(CCO)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I05 compound treatment 0.189 -0.0116 -0.36 0.19 -0.00319 -0.18 -0.3819 -0.9533 1986248 ChemDiv2_005109 Cc1ccc2oc(cc(=O)c2c1)c3ccccc3C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I06 compound treatment 0.178 -0.0226 -0.69 0.186 -0.00719 -0.42 -0.7845 -0.9699 1986249 ChemDiv2_005110 CC(C)Nc1nc(Nc2cccc(C)c2)nc(Oc3ccc(=O)n(C)n3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I07 compound treatment 0.166 -0.0346 -1.06 0.177 -0.0162 -0.94 -1.413 -0.998 1986250 ChemDiv2_005111 CC1CCCC(C)N1C(=O)Cn2cc(C(=O)C3CC3)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I08 compound treatment 0.192 -0.00856 -0.26 0.194 8.06E-4 0.05 -0.1533 -0.5731 1986251 ChemDiv2_005112 O=c1[nH]cnc2c1sc3nc(N4CCCCC4)c5CCCCc5c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I09 compound treatment 0.189 -0.0116 -0.36 0.194 8.06E-4 0.05 -0.2185 -0.6093 1986252 ChemDiv2_005113 CSc1nc(C)cc(OCC(=O)N2CCOCC2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I10 compound treatment 0.185 -0.0156 -0.48 0.198 0.00481 0.28 -0.1421 -0.2569 1986253 ChemDiv2_005114 Cn1nc(C(=O)NCCN2CCOCC2)c3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I11 compound treatment 0.185 -0.0156 -0.48 0.188 -0.00519 -0.3 -0.5505 -0.9747 1986254 ChemDiv2_005115 O=C1OC(Cc2ccccc12)c3nn4c(nnc4s3)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I12 compound treatment 0.183 -0.0176 -0.54 0.183 -0.0102 -0.59 -0.7983 -0.9991 1986255 ChemDiv2_005116 COCCN1C(c2c(oc3ccccc3c2=O)C1=O)c4ccc(cc4)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I13 compound treatment 0.173 -0.0276 -0.85 0.172 -0.0212 -1.22 -1.465 -0.9839 1986256 ChemDiv2_005117 COC(=O)C1Cc2cc(OC)c(OC)cc2C(=N1)Cc3ccc(OC)c(OC)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I14 compound treatment 0.186 -0.0146 -0.45 0.186 -0.00719 -0.42 -0.6105 -0.9993 1986257 ChemDiv2_005118 CC(NCC(O)Cn1c(C)c(C)c2ccccc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I15 compound treatment 0.185 -0.0156 -0.48 0.181 -0.0122 -0.7 -0.8364 -0.9823 1986258 ChemDiv2_005119 CCOC(=O)N1CCC(CC1)Nc2nc(NCC=C)nc(OCC)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I16 compound treatment 0.195 -0.00556 -0.17 0.193 -1.94E-4 -0.01 -0.1289 -0.7517 1986259 ChemDiv2_005120 COCc1nc(no1)c2ccc(nc2OC)c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I17 compound treatment 0.16 -0.0406 -1.25 0.161 -0.0322 -1.86 -2.197 -0.9811 1986260 ChemDiv2_005121 COc1ccc(cc1S(=O)(=O)N2CCN(CCO)CC2)c3nnc4c5ccccc5c(C)nn34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I18 compound treatment 0.192 -0.00856 -0.26 0.194 8.06E-4 0.05 -0.1533 -0.5731 1272276 ChemDiv2_005122 Cc1nc2sc3c(NCc4ccccc4)ncnc3c2c5CC(C)(C)OCc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I19 compound treatment 0.184 -0.0166 -0.51 0.178 -0.0152 -0.88 -0.9807 -0.9665 1986261 ChemDiv2_005123 CCc1cc2c(=O)c(coc2c(CN3CCC(C)CC3)c1O)c4nc5ccccc5[nH]4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I20 compound treatment 0.23 0.0294 0.91 0.212 0.0188 1.09 1.4083 0.9959 1986262 ChemDiv2_005124 COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3ccco3)c4ccccc24)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I21 compound treatment 0.2 -5.62E-4 -0.02 0.201 0.00781 0.45 0.3066 0.6795 1986263 ChemDiv2_005125 Cc1oc2cc(OCC(=O)O)ccc2c(=O)c1c3ccc(Br)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I22 compound treatment 0.184 -0.0166 -0.51 0.182 -0.0112 -0.65 -0.8173 -0.993 1986264 ChemDiv2_005126 CCC(=O)c1cn(CC(=O)O)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I23 mock treatment 0.187 -0.0136 -0.42 0.188 -0.00519 -0.3 -0.5071 -0.9869 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 I24 mock treatment 0.228 0.0274 0.84 0.201 0.00781 0.45 0.9155 0.9569 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J01 compound treatment 0.203 0.00244 0.07 0.196 0.00281 0.16 0.1676 0.9386 1986265 ChemDiv2_005127 Cc1ccccc1NC(=O)CN2C(=O)CSc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J02 compound treatment 0.178 -0.0226 -0.69 0.179 -0.0142 -0.82 -1.0704 -0.9966 1986266 ChemDiv2_005128 Cc1sc2nc(SCc3ccccc3)n(C)c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J03 compound treatment 0.19 -0.0106 -0.32 0.189 -0.00419 -0.24 -0.401 -0.9896 1986267 ChemDiv2_005129 CC(=O)Nc1ccc(Br)cc1c2nc3ccccc3nc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J04 compound treatment 0.175 -0.0256 -0.79 0.188 -0.00519 -0.3 -0.768 -0.9127 1986268 ChemDiv2_005130 Nc1nc(CSc2nnc(o2)c3cccc(Br)c3)nc(Nc4ccccc4)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J05 compound treatment 0.211 0.0104 0.32 0.182 -0.0112 -0.65 -0.2302 -0.3189 1986269 ChemDiv2_005131 COc1cccc(c1)c2nc(no2)c3cc4ccccc4nc3O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J06 compound treatment 0.155 -0.0456 -1.4 0.151 -0.0422 -2.44 -2.7141 -0.9655 1986270 ChemDiv2_005132 CCOC(=O)c1cnn(c1NC(=O)CSc2nc3ccccc3o2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J07 compound treatment 0.169 -0.0316 -0.97 0.177 -0.0162 -0.94 -1.3478 -0.9998 1986271 ChemDiv2_005133 CN(C)S(=O)(=O)c1cccc(c1)c2cn3cccnc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J08 compound treatment 0.239 0.0384 1.18 0.252 0.0588 3.4 3.2377 0.9002 1175480 ChemDiv2_005134 CCCOc1cccc(c1)C(=O)Nc2cccc(c2)C(=O)Nc3nccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J09 compound treatment 0.192 -0.00856 -0.26 0.189 -0.00419 -0.24 -0.3575 -0.9991 1986272 ChemDiv2_005135 Nc1ncnc2n(Cc3ccccc3)c(SCCC(=O)O)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J10 compound treatment 0.179 -0.0216 -0.66 0.182 -0.0112 -0.65 -0.9261 -0.9999 1201665 ChemDiv2_005136 Cc1cccc(NC(=O)C2CCCN2C(=O)OCc3ccccc3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J11 compound treatment 0.177 -0.0236 -0.72 0.181 -0.0122 -0.7 -1.0104 -0.9999 1986273 ChemDiv2_005137 COc1cc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)cc(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J12 compound treatment 0.182 -0.0186 -0.57 0.176 -0.0172 -0.99 -1.1059 -0.9654 1196132 ChemDiv2_005138 CCc1c(C)[nH]c2nc(NC(=O)C)nn2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J13 compound treatment 0.18 -0.0206 -0.63 0.18 -0.0132 -0.76 -0.986 -0.9957 1986274 ChemDiv2_005139 Cc1cc(C)c2c(n1)sc3c(ncnc32)N4CCN(CC4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J14 compound treatment 0.18 -0.0206 -0.63 0.179 -0.0142 -0.82 -1.0269 -0.9918 1532868 ChemDiv2_005140 COc1ccc(cc1)N2CCN(CC2)C(=O)c3ccc(C#CC(C)(C)O)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J15 compound treatment 0.093 -0.108 -3.31 0.142 -0.0512 -2.96 -4.43 -0.9984 1986275 ChemDiv2_005141 CC(C)(C)NC(=O)CSc1nc(ccc1C#N)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J16 compound treatment 0.173 -0.0276 -0.85 0.177 -0.0162 -0.94 -1.2608 -0.9988 1242649 ChemDiv2_005142 COc1ccc(CCNC(=O)c2ccn[nH]2)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J17 compound treatment 0.173 -0.0276 -0.85 0.177 -0.0162 -0.94 -1.2608 -0.9988 1386814 ChemDiv2_005143 Clc1ccc(OCC(=O)NCC2(OC3C=C2)C4C3C(=O)N(Cc5ccccc5)C4=O)c(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J18 compound treatment 0.184 -0.0166 -0.51 0.184 -0.00919 -0.53 -0.7357 -0.9998 1274387 ChemDiv2_005144 Cc1ccccc1n2c(CSc3ncccn3)nc4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J19 compound treatment 0.186 -0.0146 -0.45 0.188 -0.00519 -0.3 -0.5288 -0.981 1676862 ChemDiv2_005145 O=C(CSc1nsc(SCC(=O)NC2CC2)c1C#N)NC3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J20 compound treatment 0.182 -0.0186 -0.57 0.184 -0.00919 -0.53 -0.7792 -0.9993 1986276 ChemDiv2_005146 OC(=O)CSc1nc(O)cc(O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J21 compound treatment 0.202 0.00144 0.04 0.195 0.00181 0.1 0.105 0.9269 1986277 ChemDiv2_005147 O=C(CSC1=NC(=O)CC(=O)N1)Nc2nc(cs2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J22 compound treatment 0.183 -0.0176 -0.54 0.185 -0.00819 -0.47 -0.7166 -0.9978 1418875 ChemDiv2_005148 COc1ccc(cc1)c2cn3c(nc4n(C)c(=O)n(C)c(=O)c43)n2CCCO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J23 mock treatment 0.187 -0.0136 -0.42 0.181 -0.0122 -0.7 -0.793 -0.9687 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 J24 mock treatment 0.208 0.00744 0.23 0.194 8.06E-4 0.05 0.1947 0.834 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K01 compound treatment 0.209 0.00844 0.26 0.188 -0.00519 -0.3 -0.0286 -0.0722 1352229 ChemDiv2_005149 CC(NC(=O)CSc1nnc2c3ccccc3n(C)c2n1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K02 compound treatment 0.188 -0.0126 -0.39 0.186 -0.00719 -0.42 -0.567 -0.9993 1986278 ChemDiv2_005150 Oc1ccccc1CNc2nc3ccccc3n2CCN4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K03 compound treatment 0.186 -0.0146 -0.45 0.186 -0.00719 -0.42 -0.6105 -0.9993 1940491 ChemDiv2_005151 CCCc1c(O)nc(SCC(=O)O)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K04 compound treatment 0.192 -0.00856 -0.26 0.192 -0.00119 -0.07 -0.235 -0.8631 1986279 ChemDiv2_005152 COc1ccc(OC(C)c2nc(no2)c3ccc(OC)cc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K05 compound treatment 0.177 -0.0236 -0.72 0.179 -0.0142 -0.82 -1.0921 -0.9981 1986280 ChemDiv2_005153 Cc1nn(c2nnn[nH]2)c3oc(=O)cc(C)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K06 compound treatment 0.202 0.00144 0.04 0.205 0.0118 0.68 0.5135 0.7514 1986281 ChemDiv2_005154 Cc1cc(F)ccc1S(=O)(=O)N(C(=O)c2ccncc2)c3ccc4oc(=O)sc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K07 compound treatment 0.183 -0.0176 -0.54 0.185 -0.00819 -0.47 -0.7166 -0.9978 1986282 ChemDiv2_005155 NC(=O)Cn1cc(C(=O)c2cccs2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K08 compound treatment 0.242 0.0414 1.27 0.26 0.0668 3.86 3.6296 0.8932 1874091 ChemDiv2_005156 O=C(Nc1c(oc2ccccc12)C(=O)c3ccccc3)c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K09 compound treatment 0.182 -0.0186 -0.57 0.188 -0.00519 -0.3 -0.6158 -0.9549 1986283 ChemDiv2_005157 CN(C)c1nc(nc(n1)C(=O)O)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K10 compound treatment 0.189 -0.0116 -0.36 0.186 -0.00719 -0.42 -0.5452 -0.997 1986284 ChemDiv2_005158 COc1ccccc1NC(=O)c2nn(C)c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K11 compound treatment 0.183 -0.0176 -0.54 0.19 -0.00319 -0.18 -0.5124 -0.8977 1986285 ChemDiv2_005159 Cc1nnc2sc(nn12)c3csc4CCCCc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K12 compound treatment 0.187 -0.0136 -0.42 0.181 -0.0122 -0.7 -0.793 -0.9687 1986286 ChemDiv2_005160 COCCN1C(c2c(oc3ccccc3c2=O)C1=O)c4cccc(O)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K13 compound treatment 0.184 -0.0166 -0.51 0.183 -0.0102 -0.59 -0.7765 -0.9974 1986287 ChemDiv2_005161 O=C(OCCn1c2ccccc2c3nc4ccccc4nc13)c5cccnc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K14 compound treatment 0.183 -0.0176 -0.54 0.177 -0.0162 -0.94 -1.0433 -0.9659 1986288 ChemDiv2_005162 CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN(CC)CC)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K15 compound treatment 0.194 -0.00656 -0.2 0.184 -0.00919 -0.53 -0.5182 -0.9122 1986289 ChemDiv2_005163 CCOC(=O)N1CCC(CC1)Nc2nc(Nc3ccccc3)nc(OC)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K16 compound treatment 0.186 -0.0146 -0.45 0.184 -0.00919 -0.53 -0.6922 -0.9964 1986290 ChemDiv2_005164 CCOc1ccccc1c2nc(no2)c3ccc(nc3OC)c4ccc(OC)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K17 compound treatment 0.186 -0.0146 -0.45 0.185 -0.00819 -0.47 -0.6513 -0.9996 1986291 ChemDiv2_005165 Oc1nc(nc2n(CC3CCCO3)nnc12)C(=O)NCc4ccccc4Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K18 compound treatment 0.175 -0.0256 -0.79 0.191 -0.00219 -0.13 -0.6455 -0.8106 1662363 ChemDiv2_005166 CCCCN(C)c1nc(c2ccco2)c3COC(C)(C)Cc3c1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K19 compound treatment 0.183 -0.0176 -0.54 0.193 -1.94E-4 -0.01 -0.3898 -0.7216 1986292 ChemDiv2_005167 CCc1cc2c(=O)c(coc2cc1OC(=O)N3CCOCC3)c4nc5ccccc5[nH]4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K20 compound treatment 0.18 -0.0206 -0.63 0.179 -0.0142 -0.82 -1.0269 -0.9918 1986293 ChemDiv2_005168 CCN(CC)C(=O)Cn1cc(C(=O)c2ccco2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K21 compound treatment 0.159 -0.0416 -1.28 0.155 -0.0382 -2.21 -2.4638 -0.9663 1986294 ChemDiv2_005169 COc1ccc(cc1OC)c2c(C)oc3cc(O)cc(O)c3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K22 compound treatment 0.188 -0.0126 -0.39 0.191 -0.00219 -0.13 -0.3628 -0.8922 1986295 ChemDiv2_005170 Cc1ccc(cc1)c2oc3ncnc(N)c3c2c4ccc(C)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K23 mock treatment 0.184 -0.0166 -0.51 0.18 -0.0132 -0.76 -0.899 -0.9808 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 K24 mock treatment 0.202 0.00144 0.04 0.197 0.00381 0.22 0.1867 0.8326 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L01 compound treatment 0.193 -0.00756 -0.23 0.182 -0.0112 -0.65 -0.6216 -0.9047 1986296 ChemDiv2_005171 CCc1c(O)nc(SCC(=O)NCc2ccco2)n(c3ccccc3)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L02 compound treatment 0.185 -0.0156 -0.48 0.192 -0.00119 -0.07 -0.3872 -0.8007 1132522 ChemDiv2_005172 CCc1nnc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L03 compound treatment 0.172 -0.0286 -0.88 0.192 -0.00119 -0.07 -0.6699 -0.7603 1986297 ChemDiv2_005173 Fc1ccccc1N2C(=O)c3ccccc3S2(=O)=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L04 compound treatment 0.191 -0.00956 -0.29 0.187 -0.00619 -0.36 -0.4609 -0.9953 1986298 ChemDiv2_005174 OC(=O)c1ccc(CSc2nnc(o2)c3ccco3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L05 compound treatment 0.186 -0.0146 -0.45 0.187 -0.00619 -0.36 -0.5696 -0.9938 1986299 ChemDiv2_005175 O=C1N(c2ccccc2C#N)S(=O)(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L06 compound treatment 0.179 -0.0216 -0.66 0.192 -0.00119 -0.07 -0.5177 -0.7764 1677562 ChemDiv2_005176 CCc1ccc(cc1)C(=O)CSc2nc3ccccc3c(=O)n2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L07 compound treatment 0.177 -0.0236 -0.72 0.173 -0.0202 -1.17 -1.3372 -0.9738 1986300 ChemDiv2_005177 O=S(=O)(N1CCCC1)c2cccc(c2)c3cn4cccnc4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L08 compound treatment 0.187 -0.0136 -0.42 0.188 -0.00519 -0.3 -0.5071 -0.9869 1408158 ChemDiv2_005178 CC(=O)OCCn1nc(c2ccccc2)c3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L09 compound treatment 0.185 -0.0156 -0.48 0.207 0.0138 0.8 0.2255 0.2424 1986301 ChemDiv2_005179 CC(Sc1nc2c(N)ncnc2n1CCOc3ccccc3)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L10 compound treatment 0.102 -0.0986 -3.03 0.105 -0.0882 -5.09 -5.7454 -0.9693 1275136 ChemDiv2_005180 C1CCN(CC1)c2ncnc3c4ccccc4[nH]c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L11 compound treatment 0.199 -0.00156 -0.05 0.204 0.0108 0.62 0.4074 0.6507 1986302 ChemDiv2_005181 COc1cc(NC(=O)Cn2c(nc3ccccc23)c4cncs4)cc(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L12 compound treatment 0.187 -0.0136 -0.42 0.189 -0.00419 -0.24 -0.4662 -0.9666 1215821 ChemDiv2_005182 CC(C)Nc1nc(NC2CCCC2)nc(n1)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L13 compound treatment 0.182 -0.0186 -0.57 0.179 -0.0142 -0.82 -0.9834 -0.9844 1986303 ChemDiv2_005183 Oc1ccccc1c2nnc(SC3CC(=O)N(C3=O)c4ccc(Br)cc4)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L14 compound treatment 0.187 -0.0136 -0.42 0.186 -0.00719 -0.42 -0.5887 -1.0 1950575 ChemDiv2_005184 COC(=O)C1=CNC=C(C1c2ccc(cc2)C(=O)OC)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L15 compound treatment 0.189 -0.0116 -0.36 0.195 0.00181 0.1 -0.1777 -0.4794 1371 ChemDiv2_005185 CN(C)c1nc(nc(n1)N(C)C)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L16 compound treatment 0.178 -0.0226 -0.69 0.172 -0.0212 -1.22 -1.3563 -0.9638 1658727 ChemDiv2_005186 OCCNC(=O)c1ccn[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L17 compound treatment 0.188 -0.0126 -0.39 0.184 -0.00919 -0.53 -0.6487 -0.9878 1344037 ChemDiv2_005187 O=C(Nc1nc[nH]n1)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L18 compound treatment 0.189 -0.0116 -0.36 0.185 -0.00819 -0.47 -0.5861 -0.9901 1686654 ChemDiv2_005188 CN(C(=O)CSc1nc2ccccc2c(=O)n1Cc3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L19 compound treatment 0.187 -0.0136 -0.42 0.189 -0.00419 -0.24 -0.4662 -0.9666 1986304 ChemDiv2_005189 O=C(CSc1nsc(SCC(=O)Nc2ccccc2)c1C#N)Nc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L20 compound treatment 0.186 -0.0146 -0.45 0.183 -0.0102 -0.59 -0.733 -0.9909 1986305 ChemDiv2_005190 Cn1c(=O)n(C)c2ncn(CCCNC3=CC(=O)CC(C)(C)C3)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L21 compound treatment 0.18 -0.0206 -0.63 0.18 -0.0132 -0.76 -0.986 -0.9957 1718689 ChemDiv2_005191 CSc1c(CC(=O)NC(C)(C)CO)n(Cc2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L22 compound treatment 0.185 -0.0156 -0.48 0.186 -0.00719 -0.42 -0.6322 -0.9975 1254550 ChemDiv2_005192 Cn1c(=O)n(C)c2nc3n(c(cn3c2c1=O)c4cccs4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L23 mock treatment 0.186 -0.0146 -0.45 0.186 -0.00719 -0.42 -0.6105 -0.9993 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 L24 mock treatment 0.216 0.0154 0.47 0.206 0.0128 0.74 0.8588 0.977 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M01 compound treatment 0.188 -0.0126 -0.39 0.206 0.0128 0.74 0.2498 0.2994 1536635 ChemDiv2_005193 CC(NC(=O)CSc1nnc2c3ccccc3n(CC=C)c2n1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M02 compound treatment 0.193 -0.00756 -0.23 0.197 0.00381 0.22 -0.009 -0.0281 1986306 ChemDiv2_005194 CSc1nnc-2c(OC3(Nc4ccccc42)C(=O)Nc5ccc(Cl)cc53)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M03 compound treatment 0.184 -0.0166 -0.51 0.185 -0.00819 -0.47 -0.6948 -0.9993 1986307 ChemDiv2_005195 Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)NCCc3nc4ccccc4[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M04 compound treatment 0.193 -0.00756 -0.23 0.191 -0.00219 -0.13 -0.254 -0.9592 1986308 ChemDiv2_005196 CCOC(=O)CSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M05 compound treatment 0.182 -0.0186 -0.57 0.185 -0.00819 -0.47 -0.7383 -0.9957 1986309 ChemDiv2_005197 NC(=O)Cn1cc(C(=O)C2CC2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M06 compound treatment 0.176 -0.0246 -0.76 0.185 -0.00819 -0.47 -0.8688 -0.9746 1986310 ChemDiv2_005198 CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSc4nnc(C)s4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M07 compound treatment 0.185 -0.0156 -0.48 0.181 -0.0122 -0.7 -0.8364 -0.9823 1986311 ChemDiv2_005199 O=C(Cn1cc(C(=O)c2cccs2)c3ccccc13)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M08 compound treatment 0.187 -0.0136 -0.42 0.19 -0.00319 -0.18 -0.4254 -0.9327 1986312 ChemDiv2_005200 CC(=O)Nc1ccc2n3CCN(Cc4ccccc4)Cc3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M09 compound treatment 0.177 -0.0236 -0.72 0.177 -0.0162 -0.94 -1.1738 -0.992 1986313 ChemDiv2_005201 CC(c1ccccc1)n2c(nc3ccccc23)C4CN(C(=O)C4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M10 compound treatment 0.188 -0.0126 -0.39 0.181 -0.0122 -0.7 -0.7712 -0.96 1986314 ChemDiv2_005202 CC(=O)Nc1ccc(cc1)c2nnc3c4ccccc4c(C)nn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M11 compound treatment 0.185 -0.0156 -0.48 0.191 -0.00219 -0.13 -0.428 -0.8645 1986315 ChemDiv2_005203 Clc1ccc(cc1)c2noc(CCC(=O)OCc3ccc(Br)cc3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M12 compound treatment 0.179 -0.0216 -0.66 0.187 -0.00619 -0.36 -0.7219 -0.958 1986316 ChemDiv2_005204 Cc1ccc(cc1)C2N(C(=O)c3oc4ccc(C)cc4c(=O)c23)c5ccccn5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M13 compound treatment 0.175 -0.0256 -0.79 0.18 -0.0132 -0.76 -1.0948 -0.9999 1986317 ChemDiv2_005205 CC(=O)Nc1nc2CCCCCc2c3c4ccccc4oc(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M14 compound treatment 0.189 -0.0116 -0.36 0.18 -0.0132 -0.76 -0.7903 -0.9398 1986318 ChemDiv2_005206 CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CNC3CCCCC3)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M15 compound treatment 0.19 -0.0106 -0.32 0.191 -0.00219 -0.13 -0.3193 -0.9157 1986319 ChemDiv2_005207 CCCN(CCC)c1nc(NC2CCN(CC2)C(=O)OCC)nc(OC)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M16 compound treatment 0.186 -0.0146 -0.45 0.184 -0.00919 -0.53 -0.6922 -0.9964 1986320 ChemDiv2_005208 COc1nc(ccc1c2noc(COc3ccccc3)n2)c4ccc(Cl)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M17 compound treatment 0.188 -0.0126 -0.39 0.188 -0.00519 -0.3 -0.4853 -0.9922 1986321 ChemDiv2_005209 Cc1ccc(Cn2nnc3c(O)nc(nc23)C4CCN(CC4)C(=O)CC(C)(C)C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M18 compound treatment 0.182 -0.0186 -0.57 0.18 -0.0132 -0.76 -0.9425 -0.9899 1986322 ChemDiv2_005210 CC(C1SC(=O)NC1=O)C(=O)Nc2ccc(cc2)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M19 compound treatment 0.189 -0.0116 -0.36 0.188 -0.00519 -0.3 -0.4636 -0.9964 1986323 ChemDiv2_005211 CN(C)C(=O)Oc1ccc2c(=O)c(c3nc4ccccc4s3)c(C)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M20 compound treatment 0.181 -0.0196 -0.6 0.184 -0.00919 -0.53 -0.8009 -0.9981 1986324 ChemDiv2_005212 CCn1c(SCc2nc(no2)c3ccc(Cl)cc3)nnc1c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M21 compound treatment 0.172 -0.0286 -0.88 0.17 -0.0232 -1.34 -1.5684 -0.9791 1986325 ChemDiv2_005213 Cc1cccc(OCC(O)Cn2c(=N)n(C)c3ccccc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M22 compound treatment 0.19 -0.0106 -0.32 0.189 -0.00419 -0.24 -0.401 -0.9896 1986326 ChemDiv2_005214 Oc1ccc(cc1)C2N(Cc3ccccc3)C(=O)c4oc5ccccc5c(=O)c24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M23 mock treatment 0.186 -0.0146 -0.45 0.187 -0.00619 -0.36 -0.5696 -0.9938 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 M24 mock treatment 0.22 0.0194 0.6 0.21 0.0168 0.97 1.1091 0.9729 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N01 compound treatment 0.181 -0.0196 -0.6 0.181 -0.0122 -0.7 -0.9234 -0.9969 1986327 ChemDiv2_005215 Oc1ccccc1N2C(=O)CC(C2=O)c3c[nH]c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N02 compound treatment 0.19 -0.0106 -0.32 0.192 -0.00119 -0.07 -0.2784 -0.8385 1986328 ChemDiv2_005216 O=C(CSc1nc(cc(n1)c2ccccc2)c3ccccc3)NC4=NC(=O)CS4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N03 compound treatment 0.193 -0.00756 -0.23 0.187 -0.00619 -0.36 -0.4174 -0.9783 1986329 ChemDiv2_005217 CCc1nc(no1)c2cc3ccc(C)cc3nc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N04 compound treatment 0.191 -0.00956 -0.29 0.196 0.00281 0.16 -0.0933 -0.2779 1687088 ChemDiv2_005218 Cc1csc(NC(=O)C2CCCN2C(=O)Oc3ccccc3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N05 compound treatment 0.234 0.0334 1.03 0.238 0.0448 2.59 2.5571 0.9182 1986330 ChemDiv2_005219 COc1ccc(cc1OC)c2cc(C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N06 compound treatment 0.183 -0.0176 -0.54 0.181 -0.0122 -0.7 -0.8799 -0.9914 1986331 ChemDiv2_005220 CC(Sc1nnnn1c2ccccc2)C(=O)Nc3nccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N07 compound treatment 0.173 -0.0276 -0.85 0.18 -0.0132 -0.76 -1.1382 -0.9986 1986332 ChemDiv2_005221 CCN(CC)S(=O)(=O)c1cccc(c1)c2cn3cccnc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N08 compound treatment 0.178 -0.0226 -0.69 0.182 -0.0112 -0.65 -0.9478 -0.9994 1986333 ChemDiv2_005222 CC(=O)OCCn1nc(C)c2ccccc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N09 compound treatment 0.185 -0.0156 -0.48 0.188 -0.00519 -0.3 -0.5505 -0.9747 1986334 ChemDiv2_005223 CCOc1ccc(OCCn2c(SCC(=O)O)nc3c(N)ncnc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N10 compound treatment 0.185 -0.0156 -0.48 0.188 -0.00519 -0.3 -0.5505 -0.9747 1986335 ChemDiv2_005224 CCc1c(C#N)c(SC)nc(C)c1C(=O)Nc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N11 compound treatment 0.193 -0.00756 -0.23 0.184 -0.00919 -0.53 -0.5399 -0.9314 1986336 ChemDiv2_005225 O=c1[nH]c2ccc(cc2[nH]1)S(=O)(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N12 compound treatment 0.191 -0.00956 -0.29 0.188 -0.00519 -0.3 -0.4201 -1.0 1267936 ChemDiv2_005226 Cc1cc(C)nc(Nc2ccccc2C(=O)O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N13 compound treatment 0.188 -0.0126 -0.39 0.184 -0.00919 -0.53 -0.6487 -0.9878 1986337 ChemDiv2_005227 CCOC(=O)C(C)Sc1nc(C)cc(C)c1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N14 compound treatment 0.185 -0.0156 -0.48 0.186 -0.00719 -0.42 -0.6322 -0.9975 1986338 ChemDiv2_005228 COc1ccc(OCCSc2nc(C)nc3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N15 compound treatment 0.179 -0.0216 -0.66 0.181 -0.0122 -0.7 -0.9669 -0.9995 1986339 ChemDiv2_005229 CCC(CC)NC1=NS(=O)(=O)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N16 compound treatment 0.183 -0.0176 -0.54 0.179 -0.0142 -0.82 -0.9616 -0.9795 1986340 ChemDiv2_005230 Nc1nc(CCl)nc(n1)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N17 compound treatment 0.159 -0.0416 -1.28 0.172 -0.0212 -1.22 -1.7694 -0.9998 1004303 ChemDiv2_005231 CCOC(=O)C1=C(C)NC(=C(C1)C(=O)OCC)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N18 compound treatment 0.182 -0.0186 -0.57 0.186 -0.00719 -0.42 -0.6975 -0.9878 1313127 ChemDiv2_005232 CCCOc1ccc(cc1)C2C3=C(CCCC3=O)OC4=C2C(=O)CCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N19 compound treatment 0.183 -0.0176 -0.54 0.186 -0.00719 -0.42 -0.6757 -0.9916 1436646 ChemDiv2_005233 Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc2cccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N20 compound treatment 0.165 -0.0356 -1.09 0.167 -0.0262 -1.51 -1.8432 -0.9873 1697330 ChemDiv2_005234 COc1ccc(cc1)N2C(=O)CC(N(Cc3ccc4OCOc4c3)C(=O)c5cccc(F)c5)C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N21 compound treatment 0.19 -0.0106 -0.32 0.188 -0.00519 -0.3 -0.4418 -0.9992 1348208 ChemDiv2_005235 OCCCn1c(csc1=Nc2ccccc2)c3ccc(cc3)S(=O)(=O)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N22 compound treatment 0.18 -0.0206 -0.63 0.18 -0.0132 -0.76 -0.986 -0.9957 1469339 ChemDiv2_005236 COc1ccccc1OCCn2c(=O)c3cc4c(=O)n(CCOc5ccccc5OC)c(=O)c4cc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N23 mock treatment 0.191 -0.00956 -0.29 0.186 -0.00719 -0.42 -0.5018 -0.9857 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 N24 mock treatment 0.213 0.0124 0.38 0.196 0.00281 0.16 0.3851 0.927 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O01 compound treatment 0.224 0.0234 0.72 0.199 0.00581 0.34 0.7468 0.9394 1660770 ChemDiv2_005237 CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)NC(C)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O02 compound treatment 0.195 -0.00556 -0.17 0.197 0.00381 0.22 0.0345 0.1238 1986341 ChemDiv2_005238 CCOC(=O)c1ccc(NCc2nc3ccccc3[nH]2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O03 compound treatment 0.201 4.38E-4 0.01 0.193 -1.94E-4 -0.01 0.0016 0.092 1986342 ChemDiv2_005239 CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1F)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O04 compound treatment 0.194 -0.00656 -0.2 0.194 8.06E-4 0.05 -0.1098 -0.53 1986343 ChemDiv2_005240 O=C(CSc1nc[nH]n1)Nc2nc(ns2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O05 compound treatment 0.186 -0.0146 -0.45 0.19 -0.00319 -0.18 -0.4471 -0.9231 1986344 ChemDiv2_005241 O=C(Cn1cc(C(=O)C2CC2)c3ccccc13)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O06 compound treatment 0.176 -0.0246 -0.76 0.185 -0.00819 -0.47 -0.8688 -0.9746 1986345 ChemDiv2_005242 Cc1nnc(SCc2cc(=O)[nH]c(Nc3nc(C)c4cc(C)ccc4n3)n2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O07 compound treatment 0.181 -0.0196 -0.6 0.179 -0.0142 -0.82 -1.0051 -0.9884 1986346 ChemDiv2_005243 CCOC(=O)Cn1cc(C(=O)c2cccs2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O08 compound treatment 0.17 -0.0306 -0.94 0.175 -0.0182 -1.05 -1.4077 -0.9985 1986347 ChemDiv2_005244 O=C(Nc1ccc2n3CCN(Cc4ccccc4)Cc3nc2c1)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O09 compound treatment 0.181 -0.0196 -0.6 0.182 -0.0112 -0.65 -0.8826 -0.9994 1986348 ChemDiv2_005245 O=C(Nc1nc2CCCNC(=O)c2s1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O10 compound treatment 0.193 -0.00756 -0.23 0.192 -0.00119 -0.07 -0.2132 -0.8789 1986349 ChemDiv2_005246 COc1ccc(cc1c2nnc3c4ccccc4c(C)nn23)S(=O)(=O)N5CCOCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O11 compound treatment 0.193 -0.00756 -0.23 0.195 0.00181 0.1 -0.0907 -0.3557 1986350 ChemDiv2_005247 Clc1ccc(cc1)C2N(C(=O)c3oc4ccccc4c(=O)c23)c5ccccn5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O12 compound treatment 0.202 0.00144 0.04 0.204 0.0108 0.62 0.4726 0.7553 1986351 ChemDiv2_005248 Cc1ccc2nsnc2c1S(=O)(=O)N3CCN=C3Cc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O13 compound treatment 0.176 -0.0246 -0.76 0.18 -0.0132 -0.76 -1.073 -1.0 1986352 ChemDiv2_005249 COc1ccc(Br)c2Cc3sc(NC(=O)C)nc3-c21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O14 compound treatment 0.171 -0.0296 -0.91 0.168 -0.0252 -1.46 -1.6718 -0.9744 1986353 ChemDiv2_005250 CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CNCc3ccccc3)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O15 compound treatment 0.193 -0.00756 -0.23 0.196 0.00281 0.16 -0.0498 -0.1758 1986354 ChemDiv2_005251 Cc1ccc(cc1c2nnc3c4ccccc4c(C)nn23)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O16 compound treatment 0.175 -0.0256 -0.79 0.181 -0.0122 -0.7 -1.0539 -0.9985 1986355 ChemDiv2_005252 CCOc1nc(C)ccc1c2noc(n2)c3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O17 compound treatment 0.186 -0.0146 -0.45 0.194 8.06E-4 0.05 -0.2837 -0.6302 1986356 ChemDiv2_005253 Cc1ccc(C)c(c1)C(=O)N2CCC(CC2)c3nc(O)c4nnn(Cc5ccc(F)cc5F)c4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O18 compound treatment 0.195 -0.00556 -0.17 0.189 -0.00419 -0.24 -0.2922 -0.9855 1986357 ChemDiv2_005254 O=C(Cn1cc(C(=O)C2CCCCC2)c3ccccc13)NCC4CCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O19 compound treatment 0.181 -0.0196 -0.6 0.186 -0.00719 -0.42 -0.7192 -0.9837 1986358 ChemDiv2_005255 COc1ccc(cc1OC)c2c(C)oc3cc(OC(C)C(=O)O)ccc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O20 compound treatment 0.186 -0.0146 -0.45 0.188 -0.00519 -0.3 -0.5288 -0.981 1986359 ChemDiv2_005256 Cn1c(SCc2nc(no2)c3ccccc3)nnc1C4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O21 compound treatment 0.188 -0.0126 -0.39 0.189 -0.00419 -0.24 -0.4445 -0.9747 1986360 ChemDiv2_005257 CCn1c(=N)n(CC(O)COc2cccc(C)c2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O22 compound treatment 0.199 -0.00156 -0.05 0.194 8.06E-4 0.05 -0.001 -0.0156 1986361 ChemDiv2_005258 Nc1nncn1C(=O)CC2CCS(=O)(=O)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O23 mock treatment 0.193 -0.00756 -0.23 0.189 -0.00419 -0.24 -0.3357 -0.9998 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 O24 mock treatment 0.226 0.0254 0.78 0.212 0.0188 1.09 1.3213 0.987 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P01 compound treatment 0.254 0.0534 1.64 0.24 0.0468 2.7 3.0738 0.9715 1986362 ChemDiv2_005259 CC(C)(C)c1ccc(cc1)c2nnc3sc(nn23)c4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P02 compound treatment 0.232 0.0314 0.97 0.23 0.0368 2.13 2.1869 0.9364 1536535 ChemDiv2_005260 CCC(Sc1nccn1C)C(=O)Nc2ccc(cc2)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P03 compound treatment 0.202 0.00144 0.04 0.2 0.00681 0.39 0.3093 0.7817 1986363 ChemDiv2_005261 Cc1ccc2cc(c3noc(n3)C4CCCCC4)c(O)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P04 compound treatment 0.209 0.00844 0.26 0.208 0.0148 0.86 0.7882 0.882 1340219 ChemDiv2_005262 CSc1nc2ccccc2n1CC(=O)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P05 compound treatment 0.216 0.0154 0.47 0.207 0.0138 0.8 0.8996 0.9693 1986364 ChemDiv2_005263 Cc1onc(c1C(=O)N2CCCCC2C(=O)O)c3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P06 compound treatment 0.212 0.0114 0.35 0.208 0.0148 0.86 0.8535 0.9229 1726854 ChemDiv2_005264 Cn1nccc1C(=O)Nc2sc3CCCc3c2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P07 compound treatment 0.235 0.0344 1.06 0.23 0.0368 2.13 2.2522 0.9482 1986365 ChemDiv2_005265 CC1CN(CC(C)O1)S(=O)(=O)c2cccc(c2)c3cn4cccnc4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P08 compound treatment 0.194 -0.00656 -0.2 0.215 0.0218 1.26 0.7479 0.5863 1231527 ChemDiv2_005266 O=C1N(C(=O)c2cccc3cccc1c23)c4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P09 compound treatment 0.263 0.0624 1.92 0.276 0.0828 4.78 4.7398 0.9196 1986366 ChemDiv2_005267 COc1ccc(OCCn2c(nc3ccccc23)S(=O)(=O)Cc4ccccc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P10 compound treatment 0.213 0.0124 0.38 0.225 0.0318 1.84 1.5695 0.8364 1947300 ChemDiv2_005268 CC(=O)n1c(SCC(=O)Nc2ccccc2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P11 compound treatment 0.246 0.0454 1.4 0.261 0.0678 3.92 3.7575 0.9036 1986367 ChemDiv2_005269 OC(=O)c1ccc(cc1)S(=O)(=O)Nc2ccc3oc4CCCCc4c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P12 compound treatment 0.218 0.0174 0.54 0.221 0.0278 1.61 1.5149 0.8947 1254995 ChemDiv2_005270 CCSC1=C(C#N)C(C2=C(CCCC2=O)N1)c3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P13 compound treatment 0.234 0.0334 1.03 0.219 0.0258 1.49 1.7811 0.9836 1986368 ChemDiv2_005271 CCOC(=O)C1=C(N)OC2=C(C1c3cccs3)C(=O)CCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P14 compound treatment 0.228 0.0274 0.84 0.196 0.00281 0.16 0.7113 0.8278 1163747 ChemDiv2_005272 CC(C)Nc1nc(nc(n1)N2CCCC2)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P15 compound treatment 0.198 -0.00256 -0.08 0.208 0.0148 0.86 0.549 0.6392 1421331 ChemDiv2_005273 Cc1ccc(cc1)S(=O)(=O)NCc2nnc(N)s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P16 compound treatment 0.195 -0.00556 -0.17 0.195 0.00181 0.1 -0.0472 -0.2355 1556306 ChemDiv2_005274 Cc1c(CCN)c2ccccc2n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P17 compound treatment 0.213 0.0124 0.38 0.23 0.0368 2.13 1.7737 0.8211 1519587 ChemDiv2_005275 Brc1ccc(cc1)C(=O)CN2C(=O)C3(OCCO3)c4cc(Br)ccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P18 compound treatment 0.208 0.00744 0.23 0.219 0.0258 1.49 1.2157 0.8062 1986369 ChemDiv2_005276 CC(=O)Nc1c(C)cc(C)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P19 compound treatment 0.187 -0.0136 -0.42 0.233 0.0398 2.3 1.3308 0.5695 1986370 ChemDiv2_005277 Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCC2CCCO2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P20 compound treatment 0.213 0.0124 0.38 0.202 0.00881 0.51 0.6301 0.9901 1986371 ChemDiv2_005278 Cc1cccc(NC(=O)C2CC(=O)N/C(=N/c3ccccc3)/S2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P21 compound treatment 0.198 -0.00256 -0.08 0.221 0.0278 1.61 1.0799 0.6716 1158630 ChemDiv2_005279 Nc1nc(CSc2nc3ccccc3s2)nc(n1)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P22 compound treatment 0.188 -0.0126 -0.39 0.188 -0.00519 -0.3 -0.4853 -0.9922 1154569 ChemDiv2_005280 CCCn1c2ccccc2c3nnc(SCC(=O)NC4CCCC4)nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P23 mock treatment 0.205 0.00444 0.14 0.203 0.00981 0.57 0.497 0.8531 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1383 P24 mock treatment 0.24 0.0394 1.21 0.214 0.0208 1.2 1.7074 1.0 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A01 compound treatment 0.215 0.0218 0.67 0.209 0.0115 0.66 0.9447 1.0 1380752 ChemDiv2_005281 Nc1nc(CSc2nnc(c3cccc(F)c3)n2c4ccccc4)nc(n1)N5CCOCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A02 compound treatment 0.202 0.00884 0.27 0.223 0.0255 1.47 1.2338 0.8238 1986372 ChemDiv2_005282 CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nc(C)cc(C)n2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A03 compound treatment 0.208 0.0148 0.46 0.23 0.0325 1.88 1.6502 0.8542 1491012 ChemDiv2_005283 CCCn1c(cn2c1nc3n(C)c(=O)n(C)c(=O)c32)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A04 compound treatment 0.215 0.0218 0.67 0.214 0.0165 0.95 1.1489 0.9853 1986373 ChemDiv2_005284 Cc1ccc2n3CCN(C4CCCc(c43)c2c1)C(=O)c5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A05 compound treatment 0.198 0.00484 0.15 0.224 0.0265 1.53 1.1877 0.7723 1986374 ChemDiv2_005285 CN(C)CCCSc1nc(C)cc(N)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A06 compound treatment 0.212 0.0188 0.58 0.233 0.0355 2.05 1.8597 0.8728 1986375 ChemDiv2_005286 CCOc1cc(NC(=O)c2ccnn2C)c(C#N)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A07 compound treatment 0.218 0.0248 0.76 0.241 0.0435 2.51 2.3169 0.8822 1288369 ChemDiv2_005287 Cc1cccc(c1)N2CCn3c2nc4n(C)c(=O)n(C)c(=O)c34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A08 compound treatment 0.191 -0.00216 -0.07 0.189 -0.0085 -0.49 -0.394 -0.7954 1986376 ChemDiv2_005288 COc1ccc2[nH]c(C)c(CCN3CCC(=O)C(C)C3C)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A09 compound treatment 0.231 0.0378 1.16 0.215 0.0175 1.01 1.5377 0.9975 1214626 ChemDiv2_005289 Cc1nc2nc(nn2c(C)c1C)S(=O)(=O)N(CC=C)CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A10 compound treatment 0.193 -1.56E-4 0.0 0.21 0.0125 0.72 0.5071 0.7024 1986377 ChemDiv2_005290 CC(Sc1nc(=O)cc(N)n1CCc2ccccc2)C(=O)Nc3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A11 compound treatment 0.222 0.0288 0.89 0.214 0.0165 0.95 1.3012 0.9994 1478967 ChemDiv2_005291 Cc1cc(C)c(C#N)c(Oc2cccc(N)c2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A12 compound treatment 0.222 0.0288 0.89 0.217 0.0195 1.13 1.4237 0.993 1986378 ChemDiv2_005292 CCN1CCN(CC1)c2ncnc3n(c4ccccc4)c(=S)sc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A13 compound treatment 0.194 8.44E-4 0.03 0.235 0.0375 2.17 1.5499 0.7155 1986379 ChemDiv2_005293 CN(C1CCS(=O)(=O)C1)S(=O)(=O)c2cccc3N=S=Nc32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A14 compound treatment 0.244 0.0508 1.56 0.201 0.0035 0.2 1.2486 0.7919 1986380 ChemDiv2_005294 Cc1nc2ccccc2nc1CSc3nnc(o3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A15 compound treatment 0.22 0.0268 0.83 0.224 0.0265 1.53 1.6661 0.958 1986381 ChemDiv2_005295 Cn1nccc1C(=O)Nc2ccc(CC#N)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A16 compound treatment 0.219 0.0258 0.79 0.234 0.0365 2.11 2.0528 0.9111 1986382 ChemDiv2_005296 CC(Sc1nc(C)c(Cl)c(C)c1C#N)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A17 compound treatment 0.176 -0.0172 -0.53 0.202 0.0045 0.26 -0.1893 -0.3218 1986383 ChemDiv2_005297 COc1ccc2[nH]c(C)c(CCNCc3ccc(C#N)cc3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A18 compound treatment 0.206 0.0128 0.4 0.193 -0.0045 -0.26 0.0955 0.202 1986384 ChemDiv2_005298 CCn1c(=O)n(CC)c2cc(ccc12)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A19 compound treatment 0.217 0.0238 0.73 0.188 -0.0095 -0.55 0.1305 0.1425 1986385 ChemDiv2_005299 Clc1ccc(CNc2nc(Cl)nc(NCCN3CCOCC3)n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A20 compound treatment 0.2 0.00684 0.21 0.212 0.0145 0.84 0.741 0.8581 1986386 ChemDiv2_005300 CCOc1cc(NC(=O)c2ccc(OC)c(c2)S(=O)(=O)N3CCC(C)CC3)c(C#N)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A21 compound treatment 0.218 0.0248 0.76 0.186 -0.0115 -0.66 0.0706 0.0697 1986387 ChemDiv2_005301 COc1cccc2cc(C(=O)N3CCC(C)CC3)c(=O)oc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A22 compound treatment 0.198 0.00484 0.15 0.207 0.0095 0.55 0.4933 0.8677 1986388 ChemDiv2_005302 Clc1ccc(cc1)c2nnc(SCc3nc(no3)c4ccccc4)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A23 mock treatment 0.203 0.00984 0.3 0.211 0.0135 0.78 0.7654 0.9151 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 A24 mock treatment 0.214 0.0208 0.64 0.228 0.0305 1.76 1.699 0.9063 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B01 compound treatment 0.227 0.0338 1.04 0.214 0.0165 0.95 1.4099 0.999 1986389 ChemDiv2_005303 CN(C)c1nc(C)nc2n(C)c(=S)sc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B02 compound treatment 0.192 -0.00116 -0.04 0.198 5.0E-4 0.03 -0.0047 -0.1031 1986390 ChemDiv2_005304 COc1cc(NC(=O)CCc2nc(no2)C3=CCN(C)CC3)cc(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B03 compound treatment 0.197 0.00384 0.12 0.199 0.0015 0.09 0.1449 0.9883 1986391 ChemDiv2_005305 N/C(=N/O)/c1nc(nc(n1)N2CCCCC2)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B04 compound treatment 0.194 8.44E-4 0.03 0.203 0.0055 0.32 0.243 0.7623 1317010 ChemDiv2_005306 CC(C)N(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3nnc(o3)c4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B05 compound treatment 0.2 0.00684 0.21 0.205 0.0075 0.43 0.4551 0.945 1986392 ChemDiv2_005307 COc1cccc(NC(=O)CCCN2C(=O)C3C4CC(C=C4)C3C2=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B06 compound treatment 0.191 -0.00216 -0.07 0.192 -0.0055 -0.32 -0.2715 -0.8367 1986393 ChemDiv2_005308 O=C(CN1C(=O)C2C3CC(C=C3)C2C1=O)NCC4COc5ccccc5O4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B07 compound treatment 0.187 -0.00616 -0.19 0.194 -0.0035 -0.2 -0.2768 -0.9995 1140300 ChemDiv2_005309 O=C(N(Cc1ccccc1)c2ccccc2)c3cnc4SCCn4c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B08 compound treatment 0.215 0.0218 0.67 0.212 0.0145 0.84 1.0672 0.994 1986394 ChemDiv2_005310 CCOC(=O)C1CCN(CC1)c2cc(NCC(=O)O)c3C(=O)c4ccccc4-c5onc2c53 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B09 compound treatment 0.195 0.00184 0.06 0.198 5.0E-4 0.03 0.0605 0.951 1986395 ChemDiv2_005311 O=C(NCc1ccco1)c2n[nH]c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B10 compound treatment 0.194 8.44E-4 0.03 0.194 -0.0035 -0.2 -0.1246 -0.6113 1986396 ChemDiv2_005312 Cc1sc2ncn(CC(=O)NCCC3=CCCCC3)c(=O)c2c1S(=O)(=O)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B11 compound treatment 0.193 -1.56E-4 0.0 0.193 -0.0045 -0.26 -0.1872 -0.7201 1986397 ChemDiv2_005313 COc1ccc(cc1Cl)n2nc(C(=O)NCC(=O)Nc3ccc4OCCOc4c3)c5ccccc5c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B12 compound treatment 0.191 -0.00216 -0.07 0.194 -0.0035 -0.2 -0.1898 -0.8923 1986398 ChemDiv2_005314 COc1ccc(cc1)C2C(C(=O)Nc3ccc4OCCOc4c3)c5ccccc5C(=O)N2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B13 compound treatment 0.18 -0.0132 -0.4 0.196 -0.0015 -0.09 -0.3474 -0.8395 1986399 ChemDiv2_005315 CC1CCN(CC1)S(=O)(=O)c2ccc3ncn(CC(=O)Nc4cnc5ccccc5c4)c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B14 compound treatment 0.188 -0.00516 -0.16 0.194 -0.0035 -0.2 -0.2551 -0.9928 1339592 ChemDiv2_005316 CCc1ccc(Nc2nnc(Cc3ccc(OC)cc3)c(=O)[nH]2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B15 compound treatment 0.196 0.00284 0.09 0.215 0.0175 1.01 0.7766 0.7654 1560951 ChemDiv2_005317 CCOC(=O)c1sc2ncn(CC(=O)N)c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B16 compound treatment 0.198 0.00484 0.15 0.203 0.0055 0.32 0.33 0.9404 1986400 ChemDiv2_005318 CCc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B17 compound treatment 0.192 -0.00116 -0.04 0.195 -0.0025 -0.14 -0.1273 -0.8557 1986401 ChemDiv2_005319 O=C(NCCCN1CCCCCC1)c2cc3c(=O)oc4ccccc4c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B18 compound treatment 0.192 -0.00116 -0.04 0.193 -0.0045 -0.26 -0.2089 -0.7964 1986402 ChemDiv2_005320 CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c3ccccc3C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B19 compound treatment 0.194 8.44E-4 0.03 0.195 -0.0025 -0.14 -0.0838 -0.5709 1986403 ChemDiv2_005321 Cc1ccccc1NC(=O)C2C3N(CCc4ccccc34)C(=O)c5ccccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B20 compound treatment 0.187 -0.00616 -0.19 0.191 -0.0065 -0.38 -0.3994 -0.9498 1986404 ChemDiv2_005322 CCN/C(=C/c1nsc(Nc2ccc(Cl)cc2)n1)/C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B21 compound treatment 0.194 8.44E-4 0.03 0.192 -0.0055 -0.32 -0.2063 -0.6472 1986405 ChemDiv2_005323 COc1ccc(cc1)c2noc(n2)N3CCc4ccccc4C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B22 compound treatment 0.191 -0.00216 -0.07 0.197 -5.0E-4 -0.03 -0.0673 -0.9306 1986406 ChemDiv2_005324 CCN(CC)c1cc(C)c2cc(NC(=O)c3ccco3)ccc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B23 mock treatment 0.191 -0.00216 -0.07 0.197 -5.0E-4 -0.03 -0.0673 -0.9306 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 B24 mock treatment 0.208 0.0148 0.46 0.22 0.0225 1.3 1.2418 0.9015 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C01 compound treatment 0.189 -0.00416 -0.13 0.202 0.0045 0.26 0.0934 0.3225 1986407 ChemDiv2_005325 Clc1cc2OCOc2cc1CSc3nnc(c4cccnc4)n3CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C02 compound treatment 0.183 -0.0102 -0.31 0.191 -0.0065 -0.38 -0.4863 -0.9958 1986408 ChemDiv2_005326 Cc1ncsc1CCSc2nc3ccccc3c(=O)n2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C03 compound treatment 0.184 -0.00916 -0.28 0.182 -0.0155 -0.9 -0.8322 -0.8867 1986409 ChemDiv2_005327 CCOC(=O)c1[nH]c(C)c(C2C(=C(N)OC3=C2C(=O)CCC3)C#N)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C04 compound treatment 0.187 -0.00616 -0.19 0.184 -0.0135 -0.78 -0.6852 -0.854 1986410 ChemDiv2_005328 Cn1nnnc1SCC(=O)Nc2nn(nc2C(=O)N)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C05 compound treatment 0.183 -0.0102 -0.31 0.186 -0.0115 -0.66 -0.6906 -0.9408 1541624 ChemDiv2_005329 CCOc1nc(C#N)nc(n1)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C06 compound treatment 0.198 0.00484 0.15 0.187 -0.0105 -0.61 -0.3235 -0.518 1986411 ChemDiv2_005330 Cc1cc(C)nc(n1)N(Cc2ccccc2Cl)C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C07 compound treatment 0.237 0.0438 1.35 0.171 -0.0265 -1.53 -0.1289 -0.0632 1368018 ChemDiv2_005331 O=C(CN1C(=O)c2ccccc2C1=O)OC3CSCC3NC(=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C08 compound treatment 0.176 -0.0172 -0.53 0.179 -0.0185 -1.07 -1.1287 -0.9471 1986412 ChemDiv2_005332 CCOc1cc2CNC(c3cccn3-c2cc1OCC)c4coc5ccccc5c4=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C09 compound treatment 0.183 -0.0102 -0.31 0.19 -0.0075 -0.43 -0.5272 -0.9871 1986413 ChemDiv2_005333 CCOc1ccc(CCNC(=O)CSc2nc(C)c(Cl)c(C)c2C#N)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C10 compound treatment 0.182 -0.0112 -0.34 0.181 -0.0165 -0.95 -0.9165 -0.9048 1986414 ChemDiv2_005334 COc1ccc(CCNC(=O)COc2nsnc2N3CCOCC3)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C11 compound treatment 0.209 0.0158 0.49 0.21 0.0125 0.72 0.8551 0.9817 1348996 ChemDiv2_005335 Cc1cc(NC(=O)c2sc(Nc3ccccc3)c(C#N)c2N)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C12 compound treatment 0.183 -0.0102 -0.31 0.184 -0.0135 -0.78 -0.7722 -0.9193 1986415 ChemDiv2_005336 COc1ccc(CCNC(=O)CSc2nc3n(C)c(=O)n(C)c(=O)c3n2Cc4ccccc4F)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C13 compound treatment 0.18 -0.0132 -0.4 0.196 -0.0015 -0.09 -0.3474 -0.8395 1285231 ChemDiv2_005337 O=C(CCCN1C(=O)c2ccccc2C1=O)N3c4ccccc4Sc5ccccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C14 compound treatment 0.177 -0.0162 -0.5 0.183 -0.0145 -0.84 -0.9436 -0.9689 1986416 ChemDiv2_005338 CCN(Cc1ccccc1)C(=O)CSc2nc3nc(C)cc(C)n3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C15 compound treatment 0.185 -0.00816 -0.25 0.191 -0.0065 -0.38 -0.4428 -0.9808 1986417 ChemDiv2_005339 C=CCn1c(SCc2ccc3nonc3c2)nnc1c4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C16 compound treatment 0.182 -0.0112 -0.34 0.183 -0.0145 -0.84 -0.8348 -0.9224 1986418 ChemDiv2_005340 CN(C(=O)CSc1ncn[nH]1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C17 compound treatment 0.185 -0.00816 -0.25 0.191 -0.0065 -0.38 -0.4428 -0.9808 1986419 ChemDiv2_005341 CCOc1ccc(cc1OC)C2Nc3ccccc3C(C)(C)O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C18 compound treatment 0.186 -0.00716 -0.22 0.183 -0.0145 -0.84 -0.7478 -0.8636 1986420 ChemDiv2_005342 CN(C(=O)CSc1nc(N)nn1c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C19 compound treatment 0.194 8.44E-4 0.03 0.187 -0.0105 -0.61 -0.4105 -0.6762 1986421 ChemDiv2_005343 CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc3ccc(cc3)C(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C20 compound treatment 0.18 -0.0132 -0.4 0.182 -0.0155 -0.9 -0.9192 -0.9356 1986422 ChemDiv2_005344 O=C(Nc1nnc(s1)C2CC2)c3cccc(c3)S(=O)(=O)N4CC(CC4=O)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C21 compound treatment 0.178 -0.0152 -0.47 0.182 -0.0155 -0.9 -0.9627 -0.9537 1986423 ChemDiv2_005345 Cc1cc(C)nc(SCC2=NC(C)(C)Cc3ccccc23)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C22 compound treatment 0.184 -0.00916 -0.28 0.181 -0.0165 -0.95 -0.873 -0.8785 1986424 ChemDiv2_005346 CN(C1CCS(=O)(=O)C1)C(=O)C(c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C23 mock treatment 0.179 -0.0142 -0.44 0.18 -0.0175 -1.01 -1.0226 -0.9291 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 C24 mock treatment 0.185 -0.00816 -0.25 0.194 -0.0035 -0.2 -0.3203 -0.9943 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D01 compound treatment 0.2 0.00684 0.21 0.193 -0.0045 -0.26 -0.035 -0.1045 1986425 ChemDiv2_005347 CCN1CCN(CC1)c2nc(C)nc3n(C)c(=S)sc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D02 compound treatment 0.188 -0.00516 -0.16 0.187 -0.0105 -0.61 -0.541 -0.863 1986426 ChemDiv2_005348 Cn1c(C(=O)O)c(CC(=O)N2CCCC2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D03 compound treatment 0.182 -0.0112 -0.34 0.184 -0.0135 -0.78 -0.794 -0.932 1986427 ChemDiv2_005349 CN(C)c1nc(nc(n1)N2CCCCC2)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D04 compound treatment 0.188 -0.00516 -0.16 0.182 -0.0155 -0.9 -0.7452 -0.8196 1986428 ChemDiv2_005350 O=C(Nc1nnc(o1)C2CC2)c3ccc(cc3)S(=O)(=O)N4CCCc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D05 compound treatment 0.183 -0.0102 -0.31 0.183 -0.0145 -0.84 -0.8131 -0.9096 1492927 ChemDiv2_005351 O=C(CCCN1C(=O)C2C3CC(C=C3)C2C1=O)N4CCN(CC4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D06 compound treatment 0.182 -0.0112 -0.34 0.188 -0.0095 -0.55 -0.6306 -0.9744 1986429 ChemDiv2_005352 CCOc1ccc(cc1)N(CC)C(=O)CN2C(=O)C3C4CC(C=C4)C3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D07 compound treatment 0.182 -0.0112 -0.34 0.175 -0.0225 -1.3 -1.1616 -0.8642 1668118 ChemDiv2_005353 O=c1n(c2ccc3OCOc3c2)c(=O)c4ccccc4c5ccccc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D08 compound treatment 0.189 -0.00416 -0.13 0.196 -0.0015 -0.09 -0.1516 -0.9821 1986430 ChemDiv2_005354 CCN1CCN(CC1)c2cc(NCC(=O)O)c3C(=O)c4ccccc4-c5onc2c53 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D09 compound treatment 0.214 0.0208 0.64 0.216 0.0185 1.07 1.2089 0.9701 1986431 ChemDiv2_005355 COc1ccc(c(OC)c1)n2nc(C(=O)NCC(=O)Nc3ccc4OCOc4c3)c5ccccc5c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D10 compound treatment 0.19 -0.00316 -0.1 0.191 -0.0065 -0.38 -0.3341 -0.8616 1231904 ChemDiv2_005356 Cc1sc2ncn(CC(=O)Nc3ccc(Oc4ccccc4)cc3)c(=O)c2c1S(=O)(=O)N5CCCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D11 compound treatment 0.193 -1.56E-4 0.0 0.194 -0.0035 -0.2 -0.1463 -0.7237 1986432 ChemDiv2_005357 COc1ccc(cc1)C2C(C(=O)Nc3ccccn3)c4ccccc4C(=O)N2C5CCCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D12 compound treatment 0.188 -0.00516 -0.16 0.185 -0.0125 -0.72 -0.6227 -0.8423 1986433 ChemDiv2_005358 COc1ccc(cc1)C2C(C(=O)N3CCN(CC3)c4ccccc4)c5ccccc5C(=O)N2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D13 compound treatment 0.192 -0.00116 -0.04 0.204 0.0065 0.38 0.2403 0.6373 1986434 ChemDiv2_005359 Cc1cc(nc2ccc(cc12)N3C(=O)CCC3=O)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D14 compound treatment 0.183 -0.0102 -0.31 0.182 -0.0155 -0.9 -0.8539 -0.9006 1214604 ChemDiv2_005360 COc1ccc(Cc2nnc(Nc3ccc4OCOc4c3)[nH]c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D15 compound treatment 0.182 -0.0112 -0.34 0.185 -0.0125 -0.72 -0.7531 -0.9422 1986435 ChemDiv2_005361 CCOC(=O)c1sc2ncn(CC(=O)N3CCCc4ccccc34)c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D16 compound treatment 0.19 -0.00316 -0.1 0.211 0.0135 0.78 0.4827 0.6143 1986436 ChemDiv2_005362 CC1CCCCC1NC(=O)CCS(=O)(=O)c2cccc3nonc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D17 compound treatment 0.197 0.00384 0.12 0.193 -0.0045 -0.26 -0.1002 -0.3509 1986437 ChemDiv2_005363 CCCN(CCC)C(=O)c1cc2c(=O)oc3ccccc3c2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D18 compound treatment 0.188 -0.00516 -0.16 0.171 -0.0265 -1.53 -1.1944 -0.7762 1986438 ChemDiv2_005364 Cc1ccc(cc1)N(Cc2ccccc2O)C(=O)CN3C(=O)c4ccccc4S3(=O)=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D19 compound treatment 0.184 -0.00916 -0.28 0.189 -0.0085 -0.49 -0.5463 -0.9652 1986439 ChemDiv2_005365 CCOc1ccc(cc1)c2noc(CCC(=O)O)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D20 compound treatment 0.188 -0.00516 -0.16 0.191 -0.0065 -0.38 -0.3776 -0.9265 1986440 ChemDiv2_005366 O=C(NCCc1ccccc1)C2C3OC4(CN(Cc5cccs5)C(=O)C24)C=C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D21 compound treatment 0.182 -0.0112 -0.34 0.184 -0.0135 -0.78 -0.794 -0.932 1986441 ChemDiv2_005367 COc1ccc(cc1)c2noc(Nc3cc(OC)ccc3OC)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D22 compound treatment 0.187 -0.00616 -0.19 0.189 -0.0085 -0.49 -0.481 -0.9142 1986442 ChemDiv2_005368 CCN(CC)c1cc(C)c2cc(NC(=O)C3CC3)ccc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D23 mock treatment 0.187 -0.00616 -0.19 0.186 -0.0115 -0.66 -0.6036 -0.8739 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 D24 mock treatment 0.186 -0.00716 -0.22 0.191 -0.0065 -0.38 -0.4211 -0.9676 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E01 compound treatment 0.201 0.00784 0.24 0.193 -0.0045 -0.26 -0.0132 -0.0373 1715424 ChemDiv2_005369 CC(C)(C)NC(=O)CSc1nnc2c3ccccc3n(CC=C)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E02 compound treatment 0.192 -0.00116 -0.04 0.193 -0.0045 -0.26 -0.2089 -0.7964 1986443 ChemDiv2_005370 CNc1nc(Cl)nc(Oc2ccc(=O)n(C)n2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E03 compound treatment 0.197 0.00384 0.12 0.191 -0.0065 -0.38 -0.1819 -0.4621 1569564 ChemDiv2_005371 NC(=O)c1noc(C(=O)c2ccccc2)c1N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E04 compound treatment 0.189 -0.00416 -0.13 0.195 -0.0025 -0.14 -0.1925 -0.9982 1986444 ChemDiv2_005372 O=C(CCCN1C(=O)c2ccccc2C1=O)Nc3c(oc4ccccc34)C(=O)C5CC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E05 compound treatment 0.19 -0.00316 -0.1 0.183 -0.0145 -0.84 -0.6608 -0.7838 1986445 ChemDiv2_005373 CC(C)C1Cc2c(CO1)sc3c2c(=O)n(c4ccccc4)c5nncn53 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E06 compound treatment 0.195 0.00184 0.06 0.194 -0.0035 -0.2 -0.1029 -0.4899 1986446 ChemDiv2_005374 CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nc3ccccc3[nH]2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E07 compound treatment 0.193 -1.56E-4 0.0 0.198 5.0E-4 0.03 0.017 0.5815 1165432 ChemDiv2_005375 Cc1ccc(cc1)c2noc(CN(Cc3ccco3)S(=O)(=O)C)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E08 compound treatment 0.193 -1.56E-4 0.0 0.2 0.0025 0.14 0.0987 0.6832 1986447 ChemDiv2_005376 CCSc1nc2cc(ccc2c(=O)n1CC)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E09 compound treatment 0.185 -0.00816 -0.25 0.188 -0.0095 -0.55 -0.5654 -0.9371 1425027 ChemDiv2_005377 Cc1ccc(cc1S(=O)(=O)N2CCCCC2)c3nn(CC(=O)NCc4ccccn4)c(=O)c5ccccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E10 compound treatment 0.186 -0.00716 -0.22 0.194 -0.0035 -0.2 -0.2986 -0.9991 1986448 ChemDiv2_005378 Cc1cc(C)c(C#N)c(SCC(=O)NC(C)(C)C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E11 compound treatment 0.192 -0.00116 -0.04 0.189 -0.0085 -0.49 -0.3723 -0.7563 1334019 ChemDiv2_005379 C=CCN(C(=O)COc1ccccc1)c2nnc(s2)c3ccncc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E12 compound treatment 0.193 -1.56E-4 0.0 0.191 -0.0065 -0.38 -0.2689 -0.7161 1986449 ChemDiv2_005380 N#Cc1nc(nc(n1)N2CCCC2)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E13 compound treatment 0.231 0.0378 1.16 0.259 0.0615 3.55 3.3348 0.8921 1986450 ChemDiv2_005381 CCCn1c2ccccc2c3nnc(SCC(=O)Nc4ccc(F)c(F)c4)nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E14 compound treatment 0.182 -0.0112 -0.34 0.179 -0.0185 -1.07 -0.9982 -0.8894 1986451 ChemDiv2_005382 Cc1cc(C)n2nc(SCC(=O)N(c3ccccc3)c4ccccc4)nc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E15 compound treatment 0.193 -1.56E-4 0.0 0.195 -0.0025 -0.14 -0.1055 -0.7302 1986452 ChemDiv2_005383 COC(=O)C(C1CCCC1)C(=O)N2CCN(Cc3ccccc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E16 compound treatment 0.182 -0.0112 -0.34 0.187 -0.0105 -0.61 -0.6715 -0.9636 1986453 ChemDiv2_005384 Cc1cc(C)c2c(n1)sc3c(=O)n(nnc32)c4cccc5cccnc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E17 compound treatment 0.205 0.0118 0.36 0.217 0.0195 1.13 1.054 0.8904 1986454 ChemDiv2_005385 CN(C)S(=O)(=O)c1cc(C(=O)NCCc2ccccc2)c(Cl)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E18 compound treatment 0.179 -0.0142 -0.44 0.192 -0.0055 -0.32 -0.5325 -0.988 1986455 ChemDiv2_005386 CCCCN(C#N)c1nc(nc(n1)N2CCOCC2)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E19 compound treatment 0.227 0.0338 1.04 0.221 0.0235 1.36 1.6958 0.9914 1986456 ChemDiv2_005387 Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc4c5ccccc5n(CC=C)c4n3)cc2)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E20 compound treatment 0.186 -0.00716 -0.22 0.191 -0.0065 -0.38 -0.4211 -0.9676 1986457 ChemDiv2_005388 Cc1nnc(NC(=O)c2cccc(c2)S(=O)(=O)N3CC(CC3=O)c4ccccc4)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E21 compound treatment 0.184 -0.00916 -0.28 0.184 -0.0135 -0.78 -0.7505 -0.9052 1986458 ChemDiv2_005389 O=C(CC1CCS(=O)(=O)C1)Nc2ccc[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E22 compound treatment 0.191 -0.00216 -0.07 0.19 -0.0075 -0.43 -0.3532 -0.806 1986459 ChemDiv2_005390 CCCN(CC1CC1)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E23 mock treatment 0.186 -0.00716 -0.22 0.187 -0.0105 -0.61 -0.5845 -0.9059 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 E24 mock treatment 0.191 -0.00216 -0.07 0.229 0.0315 1.82 1.2396 0.6809 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F01 compound treatment 0.169 -0.0242 -0.74 0.173 -0.0245 -1.42 -1.526 -0.9548 1986460 ChemDiv2_005391 CN(C)c1cc(C)nc(Nc2ccccc2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F02 compound treatment 0.197 0.00384 0.12 0.197 -5.0E-4 -0.03 0.0632 0.5191 1986461 ChemDiv2_005392 Cn1c(C(=O)O)c(CC(=O)NCC2COc3ccccc3O2)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F03 compound treatment 0.182 -0.0112 -0.34 0.19 -0.0075 -0.43 -0.5489 -0.9933 1986462 ChemDiv2_005393 C=CCN(C#N)c1nc(nc(n1)N2CCCCC2)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F04 compound treatment 0.203 0.00984 0.3 0.201 0.0035 0.2 0.357 0.9807 1986463 ChemDiv2_005394 CSCc1nnc(NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3C)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F05 compound treatment 0.192 -0.00116 -0.04 0.196 -0.0015 -0.09 -0.0864 -0.9226 1986464 ChemDiv2_005395 COc1ccc(OC)c(NC(=O)c2coc(=O)c3ccccc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F06 compound treatment 0.19 -0.00316 -0.1 0.189 -0.0085 -0.49 -0.4158 -0.8308 1986465 ChemDiv2_005396 COc1ccc(cc1)N(C)C(=O)CN2C(=O)C3C4CC(C=C4)C3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F07 compound treatment 0.197 0.00384 0.12 0.199 0.0015 0.09 0.1449 0.9883 1986466 ChemDiv2_005397 CN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c3ccc(C)c(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F08 compound treatment 0.187 -0.00616 -0.19 0.194 -0.0035 -0.2 -0.2768 -0.9995 1986467 ChemDiv2_005398 CCN1CCN(CC1)c2ncc(C(=O)Nc3ccccc3C(=O)OC)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F09 compound treatment 0.183 -0.0102 -0.31 0.181 -0.0165 -0.95 -0.8948 -0.8922 1986468 ChemDiv2_005399 CC(C)NC(=O)c1n[nH]c(=O)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F10 compound treatment 0.193 -1.56E-4 0.0 0.2 0.0025 0.14 0.0987 0.6832 1986469 ChemDiv2_005400 COCCN1C(C(C(=O)NCc2ccccn2)c3ccccc3C1=O)c4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F11 compound treatment 0.187 -0.00616 -0.19 0.19 -0.0075 -0.43 -0.4402 -0.9311 1986470 ChemDiv2_005401 CCOc1ccc(cc1)C2C(C(=O)O)c3ccccc3C(=O)N2CCN4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F12 compound treatment 0.189 -0.00416 -0.13 0.189 -0.0085 -0.49 -0.4375 -0.8625 1986471 ChemDiv2_005402 COc1ccc(cc1)C2C(C(=O)N3CCC4(CC3)OCCO4)c5ccccc5C(=O)N2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F13 compound treatment 0.191 -0.00216 -0.07 0.209 0.0115 0.66 0.4228 0.6334 1986472 ChemDiv2_005403 CCN(C(=O)c1coc(=O)c2ccccc12)c3ccccc3CC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F14 compound treatment 0.177 -0.0162 -0.5 0.181 -0.0165 -0.95 -1.0252 -0.9539 1296968 ChemDiv2_005404 Cc1nnc(Nc2ccc3OCCOc3c2)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F15 compound treatment 0.196 0.00284 0.09 0.191 -0.0065 -0.38 -0.2036 -0.5282 1986473 ChemDiv2_005405 Cc1ccc(CNC(=O)c2coc(=O)c3ccccc23)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F16 compound treatment 0.176 -0.0172 -0.53 0.17 -0.0275 -1.59 -1.4963 -0.894 1986474 ChemDiv2_005406 CC1Cc2ccccc2N1C(=O)CCS(=O)(=O)c3cccc4nonc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F17 compound treatment 0.21 0.0168 0.52 0.213 0.0155 0.9 0.9994 0.9662 1986475 ChemDiv2_005407 O=C(Nc1cccc(C#N)c1)c2coc(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F18 compound treatment 0.155 -0.0382 -1.17 0.156 -0.0415 -2.4 -2.5247 -0.946 1986476 ChemDiv2_005408 COc1cc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c4ccc(Cl)cc4)ccc1O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F19 compound treatment 0.191 -0.00216 -0.07 0.196 -0.0015 -0.09 -0.1082 -0.9913 1986477 ChemDiv2_005409 O=C(C1C2CCCCN2C(=O)c3ccccc13)N4CCCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F20 compound treatment 0.188 -0.00516 -0.16 0.191 -0.0065 -0.38 -0.3776 -0.9265 1986478 ChemDiv2_005410 CN1CCN(CCCNC(=O)C2C3OC4(CN(Cc5ccccc5Cl)C(=O)C24)C=C3)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F21 compound treatment 0.194 8.44E-4 0.03 0.186 -0.0115 -0.66 -0.4513 -0.679 1986479 ChemDiv2_005411 O=C(Nc1ccc2nc3CCCCCn3c(=O)c2c1)c4ccncc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F22 compound treatment 0.191 -0.00216 -0.07 0.192 -0.0055 -0.32 -0.2715 -0.8367 1986480 ChemDiv2_005412 CCc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)NC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F23 mock treatment 0.194 8.44E-4 0.03 0.199 0.0015 0.09 0.0796 0.8803 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 F24 mock treatment 0.193 -1.56E-4 0.0 0.209 0.0115 0.66 0.4663 0.702 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G01 compound treatment 0.184 -0.00916 -0.28 0.213 0.0155 0.9 0.4339 0.4624 1986481 ChemDiv2_005413 CCC(=O)Nc1nc2nc(cc(O)n2n1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G02 compound treatment 0.18 -0.0132 -0.4 0.185 -0.0125 -0.72 -0.7966 -0.9625 1986482 ChemDiv2_005414 COc1nc(OCC#N)nc(n1)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G03 compound treatment 0.189 -0.00416 -0.13 0.186 -0.0115 -0.66 -0.5601 -0.828 1136133 ChemDiv2_005415 CCn1c(SCC(=O)NC2CCCCC2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G04 compound treatment 0.186 -0.00716 -0.22 0.186 -0.0115 -0.66 -0.6253 -0.8936 1986483 ChemDiv2_005416 Fc1ccc(cc1)n2c(SCc3cc(=O)[nH]c4ccccc34)nc5ccccc5c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G05 compound treatment 0.19 -0.00316 -0.1 0.182 -0.0155 -0.9 -0.7017 -0.7792 1986484 ChemDiv2_005417 CCOC(=O)Cc1nc2[nH]c(C)c(Br)c(=O)n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G06 compound treatment 0.194 8.44E-4 0.03 0.212 0.0145 0.84 0.6106 0.7287 1986485 ChemDiv2_005418 COc1cc(Br)cc2cc(C(=O)NCc3ccc4OCOc4c3)c(=O)oc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G07 compound treatment 0.183 -0.0102 -0.31 0.193 -0.0045 -0.26 -0.4047 -0.9958 1410875 ChemDiv2_005419 CCC(=O)Nc1nc(nc2c3ccccc3oc(=O)c12)c4ccc(Cl)c(Cl)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G08 compound treatment 0.193 -1.56E-4 0.0 0.211 0.0135 0.78 0.548 0.7027 1986486 ChemDiv2_005420 CCOC(=O)Nc1ccc2n(cnc2c1)C3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G09 compound treatment 0.18 -0.0132 -0.4 0.177 -0.0205 -1.18 -1.1234 -0.8978 1197538 ChemDiv2_005421 CC1(C)CC(CC(C)(C)N1)NC(=O)Cn2nc(c3ccccc3)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G10 compound treatment 0.19 -0.00316 -0.1 0.185 -0.0125 -0.72 -0.5792 -0.795 1986487 ChemDiv2_005422 CN1CCC(CC1)OC(=O)c2cc3ccccc3oc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G11 compound treatment 0.188 -0.00516 -0.16 0.191 -0.0065 -0.38 -0.3776 -0.9265 1530659 ChemDiv2_005423 O=C1C2C3CC(C=C3)C2C(=O)N1c4sc5CCCc5c4C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G12 compound treatment 0.191 -0.00216 -0.07 0.191 -0.0065 -0.38 -0.3124 -0.8193 1986488 ChemDiv2_005424 C=CCOc1nc(nc(n1)N2CCCC2)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G13 compound treatment 0.186 -0.00716 -0.22 0.194 -0.0035 -0.2 -0.2986 -0.9991 1986489 ChemDiv2_005425 Cc1ccc(C#N)c(SC(C)(C)C(=O)O)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G14 compound treatment 0.183 -0.0102 -0.31 0.189 -0.0085 -0.49 -0.568 -0.9762 1986490 ChemDiv2_005426 COCc1cc(C)nc2sc3c(=O)n(Cc4ccco4)nnc3c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G15 compound treatment 0.19 -0.00316 -0.1 0.194 -0.0035 -0.2 -0.2116 -0.9435 1986491 ChemDiv2_005427 COC(=O)C1Cc2c([nH]c3ccccc23)C(N1)C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G16 compound treatment 0.272 0.0788 2.42 0.254 0.0565 3.26 4.0222 0.9893 1986492 ChemDiv2_005428 Cc1cc(C)c(C#N)c(SCC(=O)N(Cc2ccccc2)Cc3ccccc3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G17 compound treatment 0.189 -0.00416 -0.13 0.185 -0.0125 -0.72 -0.6009 -0.8195 1986493 ChemDiv2_005429 COc1nc(OC/C(=N/O)/N)nc(n1)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G18 compound treatment 0.18 -0.0132 -0.4 0.184 -0.0135 -0.78 -0.8375 -0.9533 1986494 ChemDiv2_005430 CCCN(CCC)S(=O)(=O)c1nc2nc(C)cc(C)n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G19 compound treatment 0.17 -0.0232 -0.71 0.188 -0.0095 -0.55 -0.8916 -0.9917 1986495 ChemDiv2_005431 CCc1c(C)nc(SCCOc2ccc(OC)cc2)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G20 compound treatment 0.189 -0.00416 -0.13 0.185 -0.0125 -0.72 -0.6009 -0.8195 1986496 ChemDiv2_005432 COc1ccc(cc1S(=O)(=O)N2CC(CC2=O)c3ccccc3)C(=O)Nc4nncs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G21 compound treatment 0.181 -0.0122 -0.37 0.182 -0.0155 -0.9 -0.8974 -0.925 1986497 ChemDiv2_005433 CCCCc1cc2c3ccccc3oc(=O)c2c(NC(=O)CC)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G22 compound treatment 0.179 -0.0142 -0.44 0.185 -0.0125 -0.72 -0.8184 -0.9707 1986498 ChemDiv2_005434 COc1ccc2oc(COc3ccccc3)c(C(=O)O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G23 mock treatment 0.181 -0.0122 -0.37 0.182 -0.0155 -0.9 -0.8974 -0.925 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 G24 mock treatment 0.188 -0.00516 -0.16 0.198 5.0E-4 0.03 -0.0917 -0.569 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H01 compound treatment 0.189 -0.00416 -0.13 0.21 0.0125 0.72 0.4201 0.573 1986499 ChemDiv2_005435 Cc1nn(Cc2nc(no2)c3cccs3)c(C)c1Br 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H02 compound treatment 0.187 -0.00616 -0.19 0.187 -0.0105 -0.61 -0.5627 -0.8857 1986500 ChemDiv2_005436 CC1CCN(CCCNC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H03 compound treatment 0.194 8.44E-4 0.03 0.184 -0.0135 -0.78 -0.533 -0.6832 1986501 ChemDiv2_005437 CN(c1ccccc1)S(=O)(=O)c2nc(C)c(Cl)c(C)c2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H04 compound treatment 0.185 -0.00816 -0.25 0.184 -0.0135 -0.78 -0.7287 -0.8897 1986502 ChemDiv2_005438 Cc1cc(NC(=O)CCCN2C(=O)c3cccnc3C2=O)ccc1Br 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H05 compound treatment 0.182 -0.0112 -0.34 0.191 -0.0065 -0.38 -0.5081 -0.999 1986503 ChemDiv2_005439 CCCCN(C)C(=O)c1coc(=O)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H06 compound treatment 0.193 -1.56E-4 0.0 0.184 -0.0135 -0.78 -0.5548 -0.7115 1986504 ChemDiv2_005440 CC(C)CN(CC(C)C)C(=O)Cn1c(=O)oc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H07 compound treatment 0.196 0.00284 0.09 0.188 -0.0095 -0.55 -0.3262 -0.587 1334980 ChemDiv2_005441 O=C(Nc1ccc(Oc2ccccc2)cc1)c3n[nH]c(=O)c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H08 compound treatment 0.189 -0.00416 -0.13 0.187 -0.0105 -0.61 -0.5192 -0.8377 1986505 ChemDiv2_005442 CN(C(C(=O)Nc1c(C)cccc1C)c2ccccc2)C(=O)c3cnccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H09 compound treatment 0.179 -0.0142 -0.44 0.183 -0.0145 -0.84 -0.9001 -0.9535 1986506 ChemDiv2_005443 O=C(NCC1COc2ccccc2O1)c3n[nH]c(=O)c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H10 compound treatment 0.187 -0.00616 -0.19 0.187 -0.0105 -0.61 -0.5627 -0.8857 1986507 ChemDiv2_005444 COCCN1C(C(C(=O)NCCCN2CCCC2)c3ccccc3C1=O)c4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H11 compound treatment 0.219 0.0258 0.79 0.213 0.0155 0.9 1.1951 0.9982 1986508 ChemDiv2_005445 CCOc1ccc(NC(=O)CNC(=O)c2nn(c3ccc(OC)c(OC)c3)c(=O)c4ccccc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H12 compound treatment 0.188 -0.00516 -0.16 0.186 -0.0115 -0.66 -0.5818 -0.852 1986509 ChemDiv2_005446 COC(=O)CNC(=O)C1C(N(Cc2ccc(F)cc2)C(=O)c3ccccc13)c4ccc(OC)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H13 compound treatment 0.18 -0.0132 -0.4 0.197 -5.0E-4 -0.03 -0.3065 -0.7557 1986510 ChemDiv2_005447 CCOc1ccc(CCNC(=O)c2coc(=O)c3ccccc23)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H14 compound treatment 0.17 -0.0232 -0.71 0.175 -0.0225 -1.3 -1.4225 -0.9599 1986511 ChemDiv2_005448 Cc1ccc2[nH]c3CCN(Cc4ccccc4)Cc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H15 compound treatment 0.183 -0.0102 -0.31 0.187 -0.0105 -0.61 -0.6497 -0.9524 1986512 ChemDiv2_005449 CCOc1sc2nc(C)n(CC(=O)N(CC)CC)c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H16 compound treatment 0.191 -0.00216 -0.07 0.181 -0.0165 -0.95 -0.7208 -0.7545 1986513 ChemDiv2_005450 CCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H17 compound treatment 0.195 0.00184 0.06 0.196 -0.0015 -0.09 -0.0212 -0.2044 1986514 ChemDiv2_005451 O=C(Nc1cccnc1)c2coc(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H18 compound treatment 0.2 0.00684 0.21 0.195 -0.0025 -0.14 0.0467 0.1831 1453547 ChemDiv2_005452 O=C1CCCC2=C1C(c3ccncc3)c4c(N2)nc(SCc5ccccc5)[nH]c4=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H19 compound treatment 0.18 -0.0132 -0.4 0.185 -0.0125 -0.72 -0.7966 -0.9625 1986515 ChemDiv2_005453 CC(C)NC(=O)Cn1ncc2c(=O)oc3ccccc3c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H20 compound treatment 0.187 -0.00616 -0.19 0.191 -0.0065 -0.38 -0.3994 -0.9498 1986516 ChemDiv2_005454 COc1ccc(cc1)N2C(C(CCC2=O)C(=O)NC(C)C)c3ccc(OC)c(OC)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H21 compound treatment 0.189 -0.00416 -0.13 0.188 -0.0095 -0.55 -0.4784 -0.8491 1986517 ChemDiv2_005455 CC(C)NC(=O)c1ccc2c(=O)n3CCCCCc3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H22 compound treatment 0.182 -0.0112 -0.34 0.183 -0.0145 -0.84 -0.8348 -0.9224 1986518 ChemDiv2_005456 COc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)N4CCN(CC4)c5ccccn5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H23 mock treatment 0.18 -0.0132 -0.4 0.18 -0.0175 -1.01 -1.0008 -0.9192 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 H24 mock treatment 0.191 -0.00216 -0.07 0.21 0.0125 0.72 0.4636 0.6395 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I01 compound treatment 0.2 0.00684 0.21 0.211 0.0135 0.78 0.7002 0.8669 1578065 ChemDiv2_005457 Cn1c(SCc2nc(N)nc(n2)N3CCCCC3)nc4n(C)c(=O)n(C)c(=O)c14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I02 compound treatment 0.192 -0.00116 -0.04 0.192 -0.0055 -0.32 -0.2498 -0.7814 1986519 ChemDiv2_005458 Nc1nc(C#N)nc(n1)N(c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I03 compound treatment 0.187 -0.00616 -0.19 0.194 -0.0035 -0.2 -0.2768 -0.9995 1986520 ChemDiv2_005459 OC(=O)CCCNc1nc(F)cc(F)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I04 compound treatment 0.183 -0.0102 -0.31 0.182 -0.0155 -0.9 -0.8539 -0.9006 1986521 ChemDiv2_005460 ClC1=CCC2C(C1)C(=O)N(C2=O)c3nnc[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I05 compound treatment 0.184 -0.00916 -0.28 0.185 -0.0125 -0.72 -0.7096 -0.9157 1341076 ChemDiv2_005461 CCOc1ccc(CCNC(=O)CN2C(=O)c3ccccc3C2=O)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I06 compound treatment 0.187 -0.00616 -0.19 0.183 -0.0145 -0.84 -0.7261 -0.8456 1986522 ChemDiv2_005462 CCOc1ccc(Cn2c(O)nc3n(C)c(=O)n(C)c(=O)c23)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I07 compound treatment 0.196 0.00284 0.09 0.184 -0.0135 -0.78 -0.4895 -0.6239 1385203 ChemDiv2_005463 Cn1c(N)c(sc1=S)C(=O)NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I08 compound treatment 0.19 -0.00316 -0.1 0.194 -0.0035 -0.2 -0.2116 -0.9435 1986523 ChemDiv2_005464 O=C(Nc1ccc2OCCOc2c1)c3nc[nH]n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I09 compound treatment 0.194 8.44E-4 0.03 0.196 -0.0015 -0.09 -0.0429 -0.4745 1986524 ChemDiv2_005465 Cc1nc2nc(SCC(=O)O)nn2c(C)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I10 compound treatment 0.179 -0.0142 -0.44 0.188 -0.0095 -0.55 -0.6959 -0.9934 1986525 ChemDiv2_005466 COc1ccc(cc1S(=O)(=O)Nc2ccccc2)C(=O)Nc3ccon3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I11 compound treatment 0.203 0.00984 0.3 0.2 0.0025 0.14 0.3162 0.9426 1409003 ChemDiv2_005467 CC(C)n1c2ccccc2c3nnc(SCc4ccc5nonc5c4)nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I12 compound treatment 0.189 -0.00416 -0.13 0.183 -0.0145 -0.84 -0.6826 -0.8057 1986526 ChemDiv2_005468 COc1nc(Oc2nc(OC)nc(n2)N3CCCC3)nc(n1)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I13 compound treatment 0.196 0.00284 0.09 0.19 -0.0075 -0.43 -0.2445 -0.5532 1986527 ChemDiv2_005469 CC(C)n1c2ccccc2c3nnc(SCC(=O)NCc4ccc5OCOc5c4)nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I14 compound treatment 0.196 0.00284 0.09 0.193 -0.0045 -0.26 -0.1219 -0.4447 1986528 ChemDiv2_005470 CN(C)S(=O)(=O)c1cc(C(=O)Nc2nccs2)c(Cl)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I15 compound treatment 0.189 -0.00416 -0.13 0.181 -0.0165 -0.95 -0.7643 -0.7948 1986529 ChemDiv2_005471 CCCn1c2ccccc2c3nnc(SCC(=O)Nc4ccc5OCCOc5c4)nc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I16 compound treatment 0.184 -0.00916 -0.28 0.179 -0.0185 -1.07 -0.9547 -0.864 1986530 ChemDiv2_005472 COc1ccc(NS(=O)(=O)Cc2ccccc2Cl)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I17 compound treatment 0.197 0.00384 0.12 0.196 -0.0015 -0.09 0.0223 0.1523 1986531 ChemDiv2_005473 CCOc1nc(nc(n1)n2cc(nn2)c3ccccc3)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I18 compound treatment 0.195 0.00184 0.06 0.204 0.0065 0.38 0.3056 0.8048 1986532 ChemDiv2_005474 COc1ccc(cc1)n2nnc3c(sc4nc(C)cc(C)c43)c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I19 compound treatment 0.148 -0.0452 -1.39 0.15 -0.0475 -2.74 -2.922 -0.9502 1986533 ChemDiv2_005475 c1cn(cn1)c2nc(nc(n2)n3ccnc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I20 compound treatment 0.264 0.0708 2.18 0.269 0.0715 4.13 4.4608 0.9554 1986534 ChemDiv2_005476 COc1ccc(cc1S(=O)(=O)N2CC(CC2=O)c3ccccc3)C(=O)Nc4ccc(Cl)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I21 compound treatment 0.187 -0.00616 -0.19 0.19 -0.0075 -0.43 -0.4402 -0.9311 1986535 ChemDiv2_005477 Cn1c(SCc2ccon2)nc3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I22 compound treatment 0.185 -0.00816 -0.25 0.186 -0.0115 -0.66 -0.6471 -0.9113 1736822 ChemDiv2_005478 Cc1csc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I23 mock treatment 0.182 -0.0112 -0.34 0.187 -0.0105 -0.61 -0.6715 -0.9636 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 I24 mock treatment 0.192 -0.00116 -0.04 0.197 -5.0E-4 -0.03 -0.0456 -0.9947 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J01 compound treatment 0.205 0.0118 0.36 0.196 -0.0015 -0.09 0.1963 0.5243 1986536 ChemDiv2_005479 c1csc(c1)c2noc(n2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J02 compound treatment 0.185 -0.00816 -0.25 0.186 -0.0115 -0.66 -0.6471 -0.9113 1986537 ChemDiv2_005480 COc1ccc(cc1)n2nc(C(=O)NCC(=O)NCc3ccccn3)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J03 compound treatment 0.187 -0.00616 -0.19 0.191 -0.0065 -0.38 -0.3994 -0.9498 1986538 ChemDiv2_005481 Cc1nc(c(C#N)c(C)c1Cl)S(=O)(=O)NC2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J04 compound treatment 0.176 -0.0172 -0.53 0.181 -0.0165 -0.95 -1.047 -0.9611 1986539 ChemDiv2_005482 O=C(CCS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)N3CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J05 compound treatment 0.193 -1.56E-4 0.0 0.186 -0.0115 -0.66 -0.4731 -0.7122 1986540 ChemDiv2_005483 CC1CC(C)CN(C1)C(=O)c2coc(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J06 compound treatment 0.186 -0.00716 -0.22 0.182 -0.0155 -0.9 -0.7887 -0.8555 1986541 ChemDiv2_005484 CC1Cc2ccccc2N1C(=O)Cn3c(=O)oc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J07 compound treatment 0.194 8.44E-4 0.03 0.192 -0.0055 -0.32 -0.2063 -0.6472 1986542 ChemDiv2_005485 COc1ccc(c(OC)c1)n2nc(C(=O)NCC(=O)NC3CCCC(C)C3C)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J08 compound treatment 0.187 -0.00616 -0.19 0.186 -0.0115 -0.66 -0.6036 -0.8739 1986543 ChemDiv2_005486 COc1ccc(NC(=O)C(N(C)C(=O)c2ccc(=O)[nH]c2)c3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J09 compound treatment 0.183 -0.0102 -0.31 0.19 -0.0075 -0.43 -0.5272 -0.9871 1986544 ChemDiv2_005487 O=C(Nc1nc2ccccc2s1)c3n[nH]c(=O)c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J10 compound treatment 0.179 -0.0142 -0.44 0.178 -0.0195 -1.13 -1.1043 -0.9145 1986545 ChemDiv2_005488 CCOc1ccc(cc1)C2C(C(=O)Nc3ccc(F)cc3)c4ccccc4C(=O)N2CCN5CCOCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J11 compound treatment 0.188 -0.00516 -0.16 0.182 -0.0155 -0.9 -0.7452 -0.8196 1986546 ChemDiv2_005489 COc1ccc(cc1)C2C(C(=O)NCCCN3CCOCC3)c4ccccc4C(=O)N2c5ccc(OC)cc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J12 compound treatment 0.184 -0.00916 -0.28 0.181 -0.0165 -0.95 -0.873 -0.8785 1986547 ChemDiv2_005490 COc1ccc(cc1)C2C(C(=O)NCCCN3CCN(C)CC3)c4ccccc4C(=O)N2Cc5ccc(F)cc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J13 compound treatment 0.187 -0.00616 -0.19 0.179 -0.0185 -1.07 -0.8895 -0.8196 1986548 ChemDiv2_005491 COc1ccc(C)cc1N(C)C(=O)c2coc(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J14 compound treatment 0.197 0.00384 0.12 0.188 -0.0095 -0.55 -0.3044 -0.5423 1986549 ChemDiv2_005492 O=C(CCS(=O)(=O)c1cccc2nonc12)Nc3nccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J15 compound treatment 0.16 -0.0332 -1.02 0.167 -0.0305 -1.76 -1.9667 -0.9662 1986550 ChemDiv2_005493 CN1CCN(CCCNC(=O)c2cnc(Nc3ccc(C)c(Cl)c3)c4ccccc24)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J16 compound treatment 0.19 -0.00316 -0.1 0.177 -0.0205 -1.18 -0.9059 -0.7625 1986551 ChemDiv2_005494 O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J17 compound treatment 0.178 -0.0152 -0.47 0.184 -0.0135 -0.78 -0.881 -0.9697 1986552 ChemDiv2_005495 O=C(NC1CC1)C2C3N(CCc4ccccc34)C(=O)c5ccccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J18 compound treatment 0.181 -0.0122 -0.37 0.178 -0.0195 -1.13 -1.0608 -0.8939 1127689 ChemDiv2_005496 CSc1nc2NC3=C(C(c4ccccc4)c2c(=O)[nH]1)C(=O)CC(C)(C)C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J19 compound treatment 0.177 -0.0162 -0.5 0.183 -0.0145 -0.84 -0.9436 -0.9689 1986553 ChemDiv2_005497 Cc1ccc2[nH]c(=O)c3cc(sc3c2c1)C(=O)NCC4CCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J20 compound treatment 0.192 -0.00116 -0.04 0.195 -0.0025 -0.14 -0.1273 -0.8557 1986554 ChemDiv2_005498 COc1ccc(cc1)N2C(C(CCC2=O)C(=O)NCc3ccc(F)cc3)c4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J21 compound treatment 0.196 0.00284 0.09 0.195 -0.0025 -0.14 -0.0403 -0.2385 1986555 ChemDiv2_005499 CCOC(=O)n1nc(Cc2ccncc2)c3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J22 compound treatment 0.184 -0.00916 -0.28 0.18 -0.0175 -1.01 -0.9139 -0.8709 1986556 ChemDiv2_005500 CCOc1ccc(CCNC(=O)C2COc3ccccc3O2)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J23 mock treatment 0.181 -0.0122 -0.37 0.184 -0.0135 -0.78 -0.8157 -0.9433 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 J24 mock treatment 0.182 -0.0112 -0.34 0.195 -0.0025 -0.14 -0.3447 -0.926 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K01 compound treatment 0.199 0.00584 0.18 0.204 0.0065 0.38 0.3926 0.9431 1146908 ChemDiv2_005501 Cc1ccc(cc1S(=O)(=O)NCc2ccccn2)c3nnc(N4CCOCC4)c5ccccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K02 compound treatment 0.189 -0.00416 -0.13 0.192 -0.0055 -0.32 -0.315 -0.9199 1374421 ChemDiv2_005502 CCOC(=O)CNc1nc(Cl)nc(n1)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K03 compound treatment 0.188 -0.00516 -0.16 0.189 -0.0085 -0.49 -0.4593 -0.8902 1986557 ChemDiv2_005503 OC(=O)CNC1=NC2(CCCCC2)Cc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K04 compound treatment 0.184 -0.00916 -0.28 0.191 -0.0065 -0.38 -0.4646 -0.99 1619285 ChemDiv2_005504 CN(C1CCCCC1)C(=O)c2cc3cc(Br)ccc3oc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K05 compound treatment 0.186 -0.00716 -0.22 0.18 -0.0175 -1.01 -0.8704 -0.8414 1986558 ChemDiv2_005505 OC(=O)CCC1(NC(C2C1C(=O)N(Cc3ccccc3)C2=O)c4ccc(O)cc4O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K06 compound treatment 0.186 -0.00716 -0.22 0.185 -0.0125 -0.72 -0.6662 -0.8826 1986559 ChemDiv2_005506 COc1cc(OC)nc(NC(=O)C)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K07 compound treatment 0.184 -0.00916 -0.28 0.175 -0.0225 -1.3 -1.1181 -0.8408 1361186 ChemDiv2_005507 CC(C)N1CC(CC1=O)C(=O)Nc2cccc(Cl)c2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K08 compound treatment 0.129 -0.0642 -1.97 0.136 -0.0615 -3.55 -3.907 -0.9615 1986560 ChemDiv2_005508 CCc1nnc(s1)N2C(=O)c3ccccc3C2(O)c4ccc(Cl)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K09 compound treatment 0.178 -0.0152 -0.47 0.179 -0.0185 -1.07 -1.0852 -0.9309 1986561 ChemDiv2_005509 CCCCc1nc(CNCCc2c(C)[nH]c3ccc(OC)cc23)c[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K10 compound treatment 0.195 0.00184 0.06 0.193 -0.0045 -0.26 -0.1437 -0.5401 1986562 ChemDiv2_005510 Nc1cc(=O)nc(SCC(=O)NCc2ccccc2)n1CCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K11 compound treatment 0.221 0.0278 0.86 0.209 0.0115 0.66 1.0752 0.9921 1986563 ChemDiv2_005511 CC(C)(C)/C(=C/C1=Nc2ccccc2SC1(O)CC(=O)C(C)(C)C)/O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K12 compound treatment 0.194 8.44E-4 0.03 0.189 -0.0085 -0.49 -0.3288 -0.6688 1986564 ChemDiv2_005512 CCOC(=O)C1C(CC(=CC1=O)Nc2ccccc2F)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K13 compound treatment 0.186 -0.00716 -0.22 0.175 -0.0225 -1.3 -1.0746 -0.8152 1986565 ChemDiv2_005513 Clc1cnc(Oc2ccc(OC(=O)c3ccco3)cc2)c(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K14 compound treatment 0.184 -0.00916 -0.28 0.196 -0.0015 -0.09 -0.2604 -0.8838 1986566 ChemDiv2_005514 CN(C)c1nc(N)nc(CSc2nnnn2c3ccc4OCOc4c3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K15 compound treatment 0.191 -0.00216 -0.07 0.186 -0.0115 -0.66 -0.5166 -0.7739 1986567 ChemDiv2_005515 COCc1cc(C)nc(OCC(=O)OC)c1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K16 compound treatment 0.191 -0.00216 -0.07 0.188 -0.0095 -0.55 -0.4349 -0.7868 1986568 ChemDiv2_005516 Nc1nc(SCC(=O)N2CCCc3ccccc23)n(n1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K17 compound treatment 0.177 -0.0162 -0.5 0.178 -0.0195 -1.13 -1.1478 -0.9324 1986569 ChemDiv2_005517 CCN(CC)c1nc(C#N)nc(n1)N(CC)CC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K18 compound treatment 0.195 0.00184 0.06 0.197 -5.0E-4 -0.03 0.0197 0.3092 1986570 ChemDiv2_005518 CCC(Sc1nc(=O)cc(N)n1CCc2ccccc2)C(=O)Nc3ccccc3C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K19 compound treatment 0.156 -0.0372 -1.14 0.185 -0.0125 -0.72 -1.3186 -0.9755 1986571 ChemDiv2_005519 CCc1c(nc2nc(C)c(C)nn12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K20 compound treatment 0.182 -0.0112 -0.34 0.178 -0.0195 -1.13 -1.039 -0.8825 1986572 ChemDiv2_005520 CC(C)C(=O)N1CCN(CC1)c2nc3ccccc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K21 compound treatment 0.188 -0.00516 -0.16 0.19 -0.0075 -0.43 -0.4184 -0.9071 1986573 ChemDiv2_005521 Cc1cc(C)c(C#N)c(Nc2ccc3OCCOc3c2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K22 compound treatment 0.182 -0.0112 -0.34 0.184 -0.0135 -0.78 -0.794 -0.932 1986574 ChemDiv2_005522 CC(C)N1C(=O)C2C(NC(C)(C2C1=O)C(=O)O)c3ccccc3O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K23 mock treatment 0.188 -0.00516 -0.16 0.184 -0.0135 -0.78 -0.6635 -0.8338 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 K24 mock treatment 0.192 -0.00116 -0.04 0.201 0.0035 0.2 0.1178 0.5739 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L01 compound treatment 0.205 0.0118 0.36 0.192 -0.0055 -0.32 0.0329 0.0681 1986575 ChemDiv2_005523 COC(=O)c1ccc(cc1)c2nc(no2)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L02 compound treatment 0.179 -0.0142 -0.44 0.191 -0.0065 -0.38 -0.5733 -0.9973 1986576 ChemDiv2_005524 COc1ccc(cc1)n2nc(C(=O)NCC(=O)N3CCCCC3)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L03 compound treatment 0.2 0.00684 0.21 0.192 -0.0055 -0.32 -0.0758 -0.1989 1722739 ChemDiv2_005525 O=C(NC1CCCCC1)c2ccc3c(=O)n(Cc4ccccc4)c(SCC#N)nc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L04 compound treatment 0.188 -0.00516 -0.16 0.193 -0.0045 -0.26 -0.2959 -0.9719 1986577 ChemDiv2_005526 Clc1ccccc1CCNC(=O)CN2C(=O)C3C4CC(C=C4)C3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L05 compound treatment 0.191 -0.00216 -0.07 0.186 -0.0115 -0.66 -0.5166 -0.7739 1189327 ChemDiv2_005527 COc1ccc(cc1)C2C3=C(CCCC3=O)Nc4[nH]c(=O)[nH]c(=O)c24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L06 compound treatment 0.196 0.00284 0.09 0.191 -0.0065 -0.38 -0.2036 -0.5282 1986578 ChemDiv2_005528 CCCN(C(=O)Cn1c(=O)oc2ccccc12)c3ccccc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L07 compound treatment 0.194 8.44E-4 0.03 0.182 -0.0155 -0.9 -0.6147 -0.6863 1986579 ChemDiv2_005529 COc1ccc(c(OC)c1)n2nc(C(=O)NCC(=O)NCC3CCCO3)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L08 compound treatment 0.199 0.00584 0.18 0.196 -0.0015 -0.09 0.0658 0.3299 1986580 ChemDiv2_005530 COc1ccc(NC(=O)C(N(C)C(=O)c2cnccn2)c3ccc(OC)cc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L09 compound treatment 0.192 -0.00116 -0.04 0.194 -0.0035 -0.2 -0.1681 -0.8189 1986581 ChemDiv2_005531 CC1CCN(CCCNC(=O)c2n[nH]c(=O)c3ccccc23)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L10 compound treatment 0.183 -0.0102 -0.31 0.182 -0.0155 -0.9 -0.8539 -0.9006 1986582 ChemDiv2_005532 CCOc1ccc(cc1)C2C(C(=O)Nc3ccccn3)c4ccccc4C(=O)N2CCN5CCOCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L11 compound treatment 0.202 0.00884 0.27 0.197 -5.0E-4 -0.03 0.1719 0.6285 1986583 ChemDiv2_005533 COc1ccc(cc1)C2C(CCC(=O)N2c3ccc(OC)cc3)C(=O)Nc4cccc(OC)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L12 compound treatment 0.189 -0.00416 -0.13 0.192 -0.0055 -0.32 -0.315 -0.9199 1679360 ChemDiv2_005534 CCOC(=O)c1c(NC(=O)C(C)Sc2nc3n(ncc3c(=O)[nH]2)c4ccc(F)cc4)sc5CCCc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L13 compound treatment 0.201 0.00784 0.24 0.196 -0.0015 -0.09 0.1093 0.4265 1986584 ChemDiv2_005535 CCc1ccc(cc1)C2C(C(=O)O)c3ccccc3C(=O)N2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L14 compound treatment 0.189 -0.00416 -0.13 0.179 -0.0185 -1.07 -0.846 -0.7861 1986585 ChemDiv2_005536 Clc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L15 compound treatment 0.19 -0.00316 -0.1 0.188 -0.0095 -0.55 -0.4566 -0.8195 1986586 ChemDiv2_005537 CCN(Cc1ccccc1)C(=O)c2cc3c(=O)oc4ccccc4c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L16 compound treatment 0.179 -0.0142 -0.44 0.179 -0.0185 -1.07 -1.0634 -0.9216 1986587 ChemDiv2_005538 CCc1ccc(NC(=O)CNS(=O)(=O)c2cccc3nonc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L17 compound treatment 0.194 8.44E-4 0.03 0.187 -0.0105 -0.61 -0.4105 -0.6762 1986588 ChemDiv2_005539 CN1C(C(C(=O)O)c2ccccc2C1=O)c3c[nH]c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L18 compound treatment 0.185 -0.00816 -0.25 0.188 -0.0095 -0.55 -0.5654 -0.9371 1689679 ChemDiv2_005540 COC(=O)C1=C(C)Nc2nc(SC)[nH]c(=O)c2C1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L19 compound treatment 0.186 -0.00716 -0.22 0.183 -0.0145 -0.84 -0.7478 -0.8636 1986589 ChemDiv2_005541 COc1ccc2cc3c(N)nn(C(=O)Cc4ccc(Cl)cc4)c3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L20 compound treatment 0.184 -0.00916 -0.28 0.182 -0.0155 -0.9 -0.8322 -0.8867 1986590 ChemDiv2_005542 CCOC(=O)N1CCN(CC1)C(=O)C2CCC(=O)N(C2c3ccc(F)cc3)c4ccc(OC)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L21 compound treatment 0.184 -0.00916 -0.28 0.185 -0.0125 -0.72 -0.7096 -0.9157 1986591 ChemDiv2_005543 O=C(NCCC1=CCCCC1)c2ccc3c(=O)n4CCCCCc4nc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L22 compound treatment 0.192 -0.00116 -0.04 0.189 -0.0085 -0.49 -0.3723 -0.7563 1986592 ChemDiv2_005544 CCOc1ccc(OCC)c(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L23 mock treatment 0.191 -0.00216 -0.07 0.19 -0.0075 -0.43 -0.3532 -0.806 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 L24 mock treatment 0.195 0.00184 0.06 0.202 0.0045 0.26 0.2239 0.8416 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M01 compound treatment 0.202 0.00884 0.27 0.194 -0.0035 -0.2 0.0494 0.1457 1614133 ChemDiv2_005545 COc1ccc(cc1OC)C(=O)NCCc2c(C)[nH]c3c(C)ccc(F)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M02 compound treatment 0.2 0.00684 0.21 0.209 0.0115 0.66 0.6185 0.8877 1986593 ChemDiv2_005546 Cc1[nH]c2ccc(C)cc2c1CCNS(=O)(=O)c3ccc4N(CCc4c3)S(=O)(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M03 compound treatment 0.194 8.44E-4 0.03 0.19 -0.0075 -0.43 -0.288 -0.6636 1986594 ChemDiv2_005547 CC(C)(C)c1nnc2sc(SCC(=O)Nc3ccc(Br)cc3)nn2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M04 compound treatment 0.181 -0.0122 -0.37 0.185 -0.0125 -0.72 -0.7749 -0.9531 1986595 ChemDiv2_005548 OCCN1CCN(CC1)C(=O)c2cc3c(ccc4ccccc43)oc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M05 compound treatment 0.202 0.00884 0.27 0.198 5.0E-4 0.03 0.2127 0.7778 1455970 ChemDiv2_005549 Nc1c(sc2nc3CCCc3cc12)c4nc(N)nc(n4)N5CCOCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M06 compound treatment 0.194 8.44E-4 0.03 0.185 -0.0125 -0.72 -0.4922 -0.6813 1986596 ChemDiv2_005550 Cc1nc(CN2CCN(CC2)C(=O)c3ccc(cc3)C(C)(C)C)cs1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M07 compound treatment 0.167 -0.0262 -0.8 0.174 -0.0235 -1.36 -1.5286 -0.9688 1986597 ChemDiv2_005551 COc1ccc2[nH]c(C)c(CCNCC(C)Cc3ccc4OCOc4c3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M08 compound treatment 0.186 -0.00716 -0.22 0.187 -0.0105 -0.61 -0.5845 -0.9059 1986598 ChemDiv2_005552 O=C(COc1nsnc1N2CCOCC2)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M09 compound treatment 0.184 -0.00916 -0.28 0.188 -0.0095 -0.55 -0.5871 -0.952 1986599 ChemDiv2_005553 CC(=O)n1cc(N2C(=O)C3C4CC(C=C4)C3C2=O)c(=O)[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M10 compound treatment 0.193 -1.56E-4 0.0 0.188 -0.0095 -0.55 -0.3914 -0.7133 1986600 ChemDiv2_005554 CCc1ccc(cc1)c2cn3nc(C)c(C)nc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M11 compound treatment 0.19 -0.00316 -0.1 0.191 -0.0065 -0.38 -0.3341 -0.8616 1606354 ChemDiv2_005555 O=C(OCc1ccc2nonc2c1)c3c4CCCc4nc5ccccc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M12 compound treatment 0.174 -0.0192 -0.59 0.178 -0.0195 -1.13 -1.213 -0.9543 1986601 ChemDiv2_005556 CCOC(=O)C1C(CC(=CC1=O)Nc2ccc(Br)cn2)c3cccc(OC)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M13 compound treatment 0.174 -0.0192 -0.59 0.166 -0.0315 -1.82 -1.7031 -0.8905 1868539 ChemDiv2_005557 Cc1nnc([nH]c1=O)n2nc(cc2N)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M14 compound treatment 0.189 -0.00416 -0.13 0.188 -0.0095 -0.55 -0.4784 -0.8491 1986602 ChemDiv2_005558 COC(=O)c1ccc(Oc2nc3n(C)c(=O)n(C)c(=O)c3n2Cc4ccccc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M15 compound treatment 0.187 -0.00616 -0.19 0.183 -0.0145 -0.84 -0.7261 -0.8456 1986603 ChemDiv2_005559 COc1cc(C)c(C(=O)O)c(OC)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M16 compound treatment 0.182 -0.0112 -0.34 0.181 -0.0165 -0.95 -0.9165 -0.9048 1986604 ChemDiv2_005560 CCc1nnc(NC(=O)C2CCCN2S(=O)(=O)c3ccccc3)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M17 compound treatment 0.188 -0.00516 -0.16 0.183 -0.0145 -0.84 -0.7043 -0.8263 1986605 ChemDiv2_005561 Cc1cn2c(nc3n(C)c(=O)n(C)c(=O)c32)n1c4cccc(C)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M18 compound treatment 0.22 0.0268 0.83 0.22 0.0225 1.3 1.5027 0.976 1986606 ChemDiv2_005562 COc1nc(nc(n1)n2ccnc2)N(c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M19 compound treatment 0.185 -0.00816 -0.25 0.185 -0.0125 -0.72 -0.6879 -0.9 1986607 ChemDiv2_005563 Cc1cn2c(nc3n(C)c(=O)n(C)c(=O)c32)n1Cc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M20 compound treatment 0.194 8.44E-4 0.03 0.199 0.0015 0.09 0.0796 0.8803 1986608 ChemDiv2_005564 Cc1cc(NC(=O)c2sc(Nc3ccccc3F)nc2N)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M21 compound treatment 0.181 -0.0122 -0.37 0.183 -0.0145 -0.84 -0.8566 -0.9339 1986609 ChemDiv2_005565 Clc1nc(NCc2ccco2)nc(n1)N3CC4CC(C3)C5=CC=CC(=O)C5C4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M22 compound treatment 0.187 -0.00616 -0.19 0.185 -0.0125 -0.72 -0.6444 -0.8633 1986610 ChemDiv2_005566 CCCC1(NC(C2C1C(=O)N(Cc3ccccc3)C2=O)c4ccccc4O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M23 mock treatment 0.189 -0.00416 -0.13 0.186 -0.0115 -0.66 -0.5601 -0.828 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 M24 mock treatment 0.221 0.0278 0.86 0.214 0.0165 0.95 1.2794 0.9986 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N01 compound treatment 0.199 0.00584 0.18 0.218 0.0205 1.18 0.9643 0.8052 1986611 ChemDiv2_005567 CCOC(=O)c1c(CN2CCCCC2C)n(C)c3cc(Br)c(OC(=O)C)cc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N02 compound treatment 0.187 -0.00616 -0.19 0.188 -0.0095 -0.55 -0.5219 -0.8991 1393972 ChemDiv2_005568 COc1ccc(cc1)c2nnc(NC(=O)c3ccc(cc3)S(=O)(=O)N(CC=C)CC=C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N03 compound treatment 0.189 -0.00416 -0.13 0.192 -0.0055 -0.32 -0.315 -0.9199 1635250 ChemDiv2_005569 CCN(CC)C(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCC(=O)C(C)(C)C)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N04 compound treatment 0.196 0.00284 0.09 0.194 -0.0035 -0.2 -0.0811 -0.3682 1986612 ChemDiv2_005570 Cc1ccc2nc(NC(=O)CN3C(=O)C4C5CC(C=C5)C4C3=O)sc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N05 compound treatment 0.185 -0.00816 -0.25 0.184 -0.0135 -0.78 -0.7287 -0.8897 1273011 ChemDiv2_005571 O=C(NC1CCCC1)c2cnc3SCCn3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N06 compound treatment 0.189 -0.00416 -0.13 0.178 -0.0195 -1.13 -0.8868 -0.7823 1125149 ChemDiv2_005572 CC1CN(CC(C)O1)S(=O)(=O)c2cccc3nsnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N07 compound treatment 0.192 -0.00116 -0.04 0.188 -0.0095 -0.55 -0.4131 -0.7514 1986613 ChemDiv2_005573 COc1ccc(c(OC)c1)n2nc(C(=O)NCC(=O)NC3CCCCCC3)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N08 compound treatment 0.189 -0.00416 -0.13 0.184 -0.0135 -0.78 -0.6418 -0.8122 1986614 ChemDiv2_005574 CCC(C)(N(C(=O)Cc1cccs1)c2c(C)n(C)n(c3ccccc3)c2=O)C(=O)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N09 compound treatment 0.187 -0.00616 -0.19 0.179 -0.0185 -1.07 -0.8895 -0.8196 1986615 ChemDiv2_005575 O=C(NCCN1CCCC1)c2n[nH]c(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N10 compound treatment 0.193 -1.56E-4 0.0 0.196 -0.0015 -0.09 -0.0647 -0.7452 1986616 ChemDiv2_005576 COc1ccc(cc1)C2C(C(=O)Nc3ccccn3)c4ccccc4C(=O)N2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N11 compound treatment 0.189 -0.00416 -0.13 0.191 -0.0065 -0.38 -0.3559 -0.8973 1986617 ChemDiv2_005577 COc1ccc(cc1)C2C(CCC(=O)N2c3ccc(OC)cc3)C(=O)NCc4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N12 compound treatment 0.187 -0.00616 -0.19 0.189 -0.0085 -0.49 -0.481 -0.9142 1290285 ChemDiv2_005578 Cn1c(=O)n(C)c2nc(N3CCCC3)n(CCSc4nc5ccccc5s4)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N13 compound treatment 0.187 -0.00616 -0.19 0.182 -0.0155 -0.9 -0.7669 -0.8381 1986618 ChemDiv2_005579 COc1ccc(CNC(=O)c2coc(=O)c3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N14 compound treatment 0.186 -0.00716 -0.22 0.188 -0.0095 -0.55 -0.5436 -0.9195 1986619 ChemDiv2_005580 O=C(CCS(=O)(=O)c1cccc2nonc12)N3CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N15 compound treatment 0.188 -0.00516 -0.16 0.183 -0.0145 -0.84 -0.7043 -0.8263 1986620 ChemDiv2_005581 CCOC(=O)N1CCC(CC1)NC(=O)c2cc3c(=O)oc4ccccc4c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N16 compound treatment 0.19 -0.00316 -0.1 0.184 -0.0135 -0.78 -0.62 -0.789 1986621 ChemDiv2_005582 O=S(=O)(NCc1cccnc1)c2cccc3nsnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N17 compound treatment 0.2 0.00684 0.21 0.204 0.0065 0.38 0.4143 0.9626 1986622 ChemDiv2_005583 OC(=O)c1[nH]c2ccc(Cl)cc2c1CC(=O)NC3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N18 compound treatment 0.188 -0.00516 -0.16 0.189 -0.0085 -0.49 -0.4593 -0.8902 1986623 ChemDiv2_005584 CCOC(=O)C1=C(C)NC2=C(C1c3cccc(OC)c3OC)C(=O)C(C(C)C2)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N19 compound treatment 0.195 0.00184 0.06 0.2 0.0025 0.14 0.1422 0.9166 1986624 ChemDiv2_005585 COc1ccc(NC(=O)c2ccc3c(c4CCCCc4nc3c2)n5ccnc5)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N20 compound treatment 0.187 -0.00616 -0.19 0.193 -0.0045 -0.26 -0.3177 -0.9879 1986625 ChemDiv2_005586 CCN1CCCC1CNC(=O)C2C(N(C)C(=O)c3cc(OC)c(OC)cc23)c4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N21 compound treatment 0.192 -0.00116 -0.04 0.192 -0.0055 -0.32 -0.2498 -0.7814 1986626 ChemDiv2_005587 COc1cc(NC(=O)c2ccc3c(=O)n4CCCCCc4nc3c2)cc(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N22 compound treatment 0.184 -0.00916 -0.28 0.184 -0.0135 -0.78 -0.7505 -0.9052 1986627 ChemDiv2_005588 CCOC(=O)N1CCC(CC1)NC(=O)CCS(=O)(=O)c2cc(Br)cc3CCN(C(=O)C)c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N23 mock treatment 0.187 -0.00616 -0.19 0.198 5.0E-4 0.03 -0.1135 -0.5924 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 N24 mock treatment 0.204 0.0108 0.33 0.213 0.0155 0.9 0.8689 0.9095 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O01 compound treatment 0.211 0.0178 0.55 0.209 0.0115 0.66 0.8577 0.9955 1601376 ChemDiv2_005589 Cn1c(=O)n(C)c2nc3n(CC(O)c4ccccc4)c(cn3c2c1=O)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O02 compound treatment 0.196 0.00284 0.09 0.193 -0.0045 -0.26 -0.1219 -0.4447 1986628 ChemDiv2_005590 CCc1c([nH]c2nc3n(C)c(=O)n(C)c(=O)c3n12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O03 compound treatment 0.185 -0.00816 -0.25 0.195 -0.0025 -0.14 -0.2795 -0.9656 1471174 ChemDiv2_005591 CCOc1ccc2[nH]c(SCC(=O)NCc3ccccc3)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O04 compound treatment 0.194 8.44E-4 0.03 0.192 -0.0055 -0.32 -0.2063 -0.6472 1986629 ChemDiv2_005592 O=c1n(CC2CCCO2)c(=O)c3cc4c(=O)n(CC5CCCO5)c(=O)c4cc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O05 compound treatment 0.191 -0.00216 -0.07 0.187 -0.0105 -0.61 -0.4757 -0.7798 1702001 ChemDiv2_005593 Cn1c(=O)n(C)c2nc3n(C4CC4)c(cn3c2c1=O)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O06 compound treatment 0.194 8.44E-4 0.03 0.186 -0.0115 -0.66 -0.4513 -0.679 1552671 ChemDiv2_005594 NCCc1c([nH]c2ccccc12)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O07 compound treatment 0.187 -0.00616 -0.19 0.183 -0.0145 -0.84 -0.7261 -0.8456 1986630 ChemDiv2_005595 O=C1C(=C(C(=O)c2ccccc12)n3nnc4ccccc34)Nc5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O08 compound treatment 0.205 0.0118 0.36 0.195 -0.0025 -0.14 0.1555 0.3968 1986631 ChemDiv2_005596 CCCc1nn(c2CC(C)(C)CC(=O)c12)c3ccccc3F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O09 compound treatment 0.187 -0.00616 -0.19 0.184 -0.0135 -0.78 -0.6852 -0.854 1453249 ChemDiv2_005597 COc1ccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O10 compound treatment 0.192 -0.00116 -0.04 0.189 -0.0085 -0.49 -0.3723 -0.7563 1986632 ChemDiv2_005598 CCCn1c(CNS(=O)(=O)c2ccc(C)cc2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O11 compound treatment 0.197 0.00384 0.12 0.203 0.0055 0.32 0.3082 0.9093 1986633 ChemDiv2_005599 OC(=O)c1ccccc1NS(=O)(=O)c2cccc3N=S=Nc32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O12 compound treatment 0.191 -0.00216 -0.07 0.203 0.0055 0.32 0.1777 0.5477 1986634 ChemDiv2_005600 Clc1ccc(C(=O)N(CC=C)c2nnc(s2)c3ccncc3)c(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O13 compound treatment 0.184 -0.00916 -0.28 0.18 -0.0175 -1.01 -0.9139 -0.8709 1986635 ChemDiv2_005601 Cc1ccc(cc1Cl)N2CCN(CC2)C(=O)c3cc4cc(Br)ccc4oc3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O14 compound treatment 0.188 -0.00516 -0.16 0.193 -0.0045 -0.26 -0.2959 -0.9719 1986636 ChemDiv2_005602 CC(C)COC(=O)c1[nH]c2CC(CC(=O)c2c1C)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O15 compound treatment 0.191 -0.00216 -0.07 0.193 -0.0045 -0.26 -0.2307 -0.86 1986637 ChemDiv2_005603 CSc1nn2c(=O)c(nnc2s1)C(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O16 compound treatment 0.207 0.0138 0.43 0.198 5.0E-4 0.03 0.3215 0.7533 1986638 ChemDiv2_005604 O=C(N1CCN(CC1)c2nc(cs2)c3ccccc3)c4nc[nH]n4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O17 compound treatment 0.203 0.00984 0.3 0.19 -0.0075 -0.43 -0.0922 -0.1745 1265853 ChemDiv2_005605 COc1cc(cc(OC)c1OC)C(=O)Nc2ccc(cc2)c3nnc4CCCCCn34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O18 compound treatment 0.192 -0.00116 -0.04 0.196 -0.0015 -0.09 -0.0864 -0.9226 1986639 ChemDiv2_005606 CCOC(=O)c1c(CN2CCN(CC#N)CC2)oc3cc(Br)c(OC(=O)C)cc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O19 compound treatment 0.186 -0.00716 -0.22 0.188 -0.0095 -0.55 -0.5436 -0.9195 1986640 ChemDiv2_005607 Cc1cn2c(nc3n(C)c(=O)n(C)c(=O)c32)n1CCO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O20 compound treatment 0.186 -0.00716 -0.22 0.186 -0.0115 -0.66 -0.6253 -0.8936 1986641 ChemDiv2_005608 COC(=O)CCC(=O)c1oc2ccccc2c1NC(=O)CCCN3C(=O)c4ccccc4C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O21 compound treatment 0.189 -0.00416 -0.13 0.2 0.0025 0.14 0.0117 0.0608 1986642 ChemDiv2_005609 CC1(C)Cc2ccccc2C(=N1)c3sc4nc5CCCc5cc4c3N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O22 compound treatment 0.193 -1.56E-4 0.0 0.189 -0.0085 -0.49 -0.3506 -0.714 1986643 ChemDiv2_005610 COc1ccc(NS(=O)(=O)N(C)C)cn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O23 mock treatment 0.193 -1.56E-4 0.0 0.195 -0.0025 -0.14 -0.1055 -0.7302 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 O24 mock treatment 0.217 0.0238 0.73 0.201 0.0035 0.2 0.6615 0.8696 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P01 compound treatment 0.231 0.0378 1.16 0.25 0.0525 3.03 2.9672 0.9135 1986644 ChemDiv2_005611 Clc1ccccc1OCc2nc(no2)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P02 compound treatment 0.224 0.0308 0.95 0.206 0.0085 0.49 1.0179 0.953 1294569 ChemDiv2_005612 COc1ccc(cc1)c2nnc(NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCc5ccccc45)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P03 compound treatment 0.211 0.0178 0.55 0.206 0.0085 0.49 0.7352 0.9985 1309803 ChemDiv2_005613 COc1ccc2nc(NC(=O)CCCN3C(=O)C4C5CC(C=C5)C4C3=O)sc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P04 compound treatment 0.208 0.0148 0.46 0.213 0.0155 0.9 0.9559 0.9512 1986645 ChemDiv2_005614 CCCCN(Cc1ccccc1)C(=O)CN2C(=O)C3C4CC(C=C4)C3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P05 compound treatment 0.213 0.0198 0.61 0.207 0.0095 0.55 0.8195 0.9986 1187162 ChemDiv2_005615 O=C(NCc1ccccc1)c2cnc3SCCn3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P06 compound treatment 0.212 0.0188 0.58 0.21 0.0125 0.72 0.9203 0.9941 1986646 ChemDiv2_005616 OC(=O)CCCNc1cc(N2CCCC2)c3noc4-c5ccccc5C(=O)c1c43 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P07 compound treatment 0.216 0.0228 0.7 0.206 0.0085 0.49 0.8439 0.9846 1986647 ChemDiv2_005617 CC1CCCC(NC(=O)c2n[nH]c(=O)c3ccccc23)C1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P08 compound treatment 0.22 0.0268 0.83 0.195 -0.0025 -0.14 0.4817 0.5747 1986648 ChemDiv2_005618 Cc1ccc(CC(=O)Nc2ccc3nc(cc(C)c3c2)N4CCN(CC4)c5ncccn5)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P09 compound treatment 0.216 0.0228 0.7 0.208 0.0105 0.61 0.9256 0.9973 1986649 ChemDiv2_005619 CN(C(=O)c1cnc(N2CCN(CC2)c3ncccn3)c4ccccc14)c5ccc(Cl)cc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P10 compound treatment 0.224 0.0308 0.95 0.214 0.0165 0.95 1.3446 1.0 1986650 ChemDiv2_005620 COc1ccc(cc1)C2C(C(=O)Nc3ccccc3F)c4ccccc4C(=O)N2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P11 compound treatment 0.225 0.0318 0.98 0.207 0.0095 0.55 1.0805 0.9625 1986651 ChemDiv2_005621 COC(=O)Cn1cnc2sc(C)c(c2c1=O)S(=O)(=O)N3CCC(C)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P12 compound treatment 0.227 0.0338 1.04 0.226 0.0285 1.65 1.9 0.9756 1986652 ChemDiv2_005622 CN(Cc1ccccc1)c2nc3n(C)c(=O)n(C)c(=O)c3n2CCSc4nnc(C)s4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P13 compound treatment 0.208 0.0148 0.46 0.2 0.0025 0.14 0.4249 0.8874 1986653 ChemDiv2_005623 CCN(C(=O)c1cc2c(=O)oc3ccccc3c2s1)c4cc(OC)ccc4OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P14 compound treatment 0.223 0.0298 0.92 0.202 0.0045 0.26 0.8328 0.873 1986654 ChemDiv2_005624 Cc1ccccc1NC(=O)CCS(=O)(=O)c2cccc3nonc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P15 compound treatment 0.208 0.0148 0.46 0.2 0.0025 0.14 0.4249 0.8874 1986655 ChemDiv2_005625 O=C(NC1CCc2ccccc2C1)c3cc4c(=O)oc5ccccc5c4s3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P16 compound treatment 0.226 0.0328 1.01 0.209 0.0115 0.66 1.1839 0.9793 1986656 ChemDiv2_005626 Clc1ccc(CNS(=O)(=O)c2cccc3nsnc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P17 compound treatment 0.232 0.0388 1.19 0.21 0.0125 0.72 1.3553 0.9709 1986657 ChemDiv2_005627 O=C(Nc1cccnc1)C2C3N(CCc4ccccc34)C(=O)c5ccccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P18 compound treatment 0.207 0.0138 0.43 0.209 0.0115 0.66 0.7707 0.9769 1872415 ChemDiv2_005628 C/C(=C\c1nsc(Nc2ccccc2)n1)/NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P19 compound treatment 0.197 0.00384 0.12 0.207 0.0095 0.55 0.4716 0.8402 1986658 ChemDiv2_005629 COc1ccccc1NC(=O)c2ccc3c(Cl)c4CCCc4nc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P20 compound treatment 0.194 8.44E-4 0.03 0.211 0.0135 0.78 0.5697 0.7302 1986659 ChemDiv2_005630 CCN1CCN(CCCNC(=O)C2C(N(C)C(=O)c3cc(OC)c(OC)cc23)c4cccnc4)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P21 compound treatment 0.203 0.00984 0.3 0.203 0.0055 0.32 0.4387 0.9997 1986660 ChemDiv2_005631 COc1cc(OC)c(NC(=O)c2ccc3c(=O)n4CCCCCc4nc3c2)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P22 compound treatment 0.198 0.00484 0.15 0.2 0.0025 0.14 0.2074 0.9999 1986661 ChemDiv2_005632 O=C(CCS(=O)(=O)c1cccs1)N2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P23 mock treatment 0.194 8.44E-4 0.03 0.216 0.0185 1.07 0.7739 0.7241 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1384 P24 mock treatment 0.216 0.0228 0.7 0.218 0.0205 1.18 1.334 0.9689 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A01 compound treatment 0.234 0.0406 1.25 0.224 0.0343 1.98 2.2823 0.9754 1986662 ChemDiv2_005633 CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A02 compound treatment 0.235 0.0416 1.28 0.238 0.0483 2.79 2.8758 0.9377 1986663 ChemDiv2_005634 CC1CCC(CC1)NC(=O)CCc2nc3sc4CCCCc4c3c(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A03 compound treatment 0.2 0.00663 0.2 0.222 0.0323 1.86 1.4612 0.7798 1986664 ChemDiv2_005635 COc1cccc(CNC(=O)CCS(=O)(=O)c2cccs2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A04 compound treatment 0.225 0.0316 0.97 0.222 0.0323 1.86 2.0049 0.9541 1986665 ChemDiv2_005636 CCC(=O)NCCc1nc2ccccc2n1CC(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A05 compound treatment 0.214 0.0206 0.63 0.207 0.0173 1.0 1.1531 0.9762 1986666 ChemDiv2_005637 CC1Cc2cc(Br)cc(c2N1C(=O)C)S(=O)(=O)N3CCN(CC3)C(=O)c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A06 compound treatment 0.238 0.0446 1.37 0.196 0.00625 0.36 1.2257 0.8637 1986667 ChemDiv2_005638 O=C(Nc1ccc(cc1)C(=O)NCc2ccc3OCOc3c2)C4CCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A07 compound treatment 0.212 0.0186 0.57 0.215 0.0253 1.46 1.4363 0.9167 1613496 ChemDiv2_005639 Cn1c(SCC(=O)Nc2ccc3OCOc3c2)nc4c5ccccc5[nH]c4c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A08 compound treatment 0.224 0.0306 0.94 0.23 0.0403 2.32 2.3099 0.9209 1986668 ChemDiv2_005640 CCC1CCCCN1C(=O)c2cc3c(=O)oc4ccccc4c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A09 compound treatment 0.224 0.0306 0.94 0.234 0.0442 2.56 2.4733 0.908 1145337 ChemDiv2_005641 Cc1nnc(NC(=O)CSc2nc3c4ccccc4[nH]c3c(=O)n2c5ccc(F)cc5)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A10 compound treatment 0.219 0.0256 0.79 0.224 0.0343 1.98 1.9561 0.9186 1986669 ChemDiv2_005642 COc1ccc(Cn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A11 compound treatment 0.23 0.0366 1.13 0.209 0.0193 1.11 1.5827 1.0 1986670 ChemDiv2_005643 CCc1ccccc1NC(=O)c2sc3[nH]c(=O)c(cc3c2N)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A12 compound treatment 0.241 0.0476 1.46 0.22 0.0302 1.75 2.2712 0.9962 1986671 ChemDiv2_005644 CCOC(=O)N1CCN(CC1)C(=O)c2ccc(Cn3c(=O)[nH]c4cc(OC)c(OC)cc4c3=O)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A13 compound treatment 0.196 0.00263 0.08 0.214 0.0243 1.4 1.0475 0.7466 1986672 ChemDiv2_005645 CCN1CCCC1CNC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A14 compound treatment 0.231 0.0376 1.16 0.233 0.0432 2.5 2.5846 0.9388 1986673 ChemDiv2_005646 CN(C(=O)Cc1c([nH]c2ccccc12)C(=O)O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A15 compound treatment 0.21 0.0166 0.51 0.208 0.0182 1.05 1.1069 0.9448 1986674 ChemDiv2_005647 CC1CCC(CC1)C(=O)NC(Cc2ccccc2)C(=O)NCc3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A16 compound treatment 0.236 0.0426 1.31 0.199 0.00925 0.53 1.3047 0.9217 1986675 ChemDiv2_005648 COc1cc(cc(OC)c1OC)n2c(=O)n(CC(=O)NCc3ccco3)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A17 compound treatment 0.232 0.0386 1.19 0.211 0.0213 1.23 1.7079 0.9999 1986676 ChemDiv2_005649 COc1ccc(cc1)c2nc(nc3[nH]nc(N)c23)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A18 compound treatment 0.229 0.0356 1.1 0.209 0.0193 1.11 1.5609 1.0 1986677 ChemDiv2_005650 COc1cc(OC)cc(c1)n2c(=O)[nH]c3cc(ccc3c2=O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A19 compound treatment 0.225 0.0316 0.97 0.217 0.0273 1.57 1.8007 0.9732 1986678 ChemDiv2_005651 Cc1ccc(o1)c2nc3cnccn3c2Nc4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A20 compound treatment 0.195 0.00163 0.05 0.218 0.0283 1.63 1.1891 0.7284 1986679 ChemDiv2_005652 COc1ccccc1NC2=NC3CS(=O)(=O)CC3S2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A21 compound treatment 0.207 0.0136 0.42 0.204 0.0143 0.82 0.8783 0.951 1986680 ChemDiv2_005653 O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)N3CCN(Cc4ccc5OCOc5c4)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A22 compound treatment 0.209 0.0156 0.48 0.217 0.0273 1.57 1.4527 0.8828 1986681 ChemDiv2_005654 COc1ccccc1NC(=O)C2=C(C)Nc3nc4ccccc4n3C2c5cccnc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A23 mock treatment 0.22 0.0266 0.82 0.228 0.0382 2.21 2.1412 0.9088 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 A24 mock treatment 0.21 0.0166 0.51 0.227 0.0372 2.15 1.8829 0.8514 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B01 compound treatment 0.238 0.0446 1.37 0.242 0.0522 3.02 3.1045 0.9364 1551320 ChemDiv2_005655 CN(Cc1ccccc1)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B02 compound treatment 0.197 0.00363 0.11 0.195 0.00525 0.3 0.2933 0.9077 1986682 ChemDiv2_005656 CN(Cc1ccccc1)C(=O)c2cc(on2)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B03 compound treatment 0.192 -0.00137 -0.04 0.196 0.00625 0.36 0.2254 0.62 1986683 ChemDiv2_005657 CCN(CC)C(=O)COc1ccc2OC3(CCN(CC3)C(=O)C)CC(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B04 compound treatment 0.2 0.00663 0.2 0.211 0.0213 1.23 1.012 0.8134 1986684 ChemDiv2_005658 CC1CCc2c(C(=O)N)c(NC(=O)c3cc(on3)c4ccc5OCOc5c4)sc2C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B05 compound treatment 0.185 -0.00837 -0.26 0.192 0.00225 0.13 -0.0902 -0.3128 1986685 ChemDiv2_005659 CCOC(=O)N1CCN(CC1)C(=O)COc2ccc3OC(C)(C)CC(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B06 compound treatment 0.193 -3.75E-4 -0.01 0.191 0.00125 0.07 0.0429 0.5867 1986686 ChemDiv2_005660 CN(C(=O)c1cc(on1)c2ccco2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B07 compound treatment 0.195 0.00163 0.05 0.198 0.00825 0.48 0.3723 0.777 1986687 ChemDiv2_005661 CCn1cnc2cc(NCc3ccncc3)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B08 compound treatment 0.201 0.00763 0.23 0.199 0.00925 0.53 0.5436 0.9317 1986688 ChemDiv2_005662 COc1ccc(Cl)cc1NC(=O)c2cc(on2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B09 compound treatment 0.175 -0.0184 -0.57 0.194 0.00425 0.25 -0.226 -0.3668 1986689 ChemDiv2_005663 CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCc2ccccc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B10 compound treatment 0.192 -0.00137 -0.04 0.195 0.00525 0.3 0.1845 0.6027 1986690 ChemDiv2_005664 Oc1ccccc1c2cc(no2)C(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B11 compound treatment 0.187 -0.00637 -0.2 0.179 -0.0107 -0.62 -0.5777 -0.8872 1986691 ChemDiv2_005665 CN(c1ccc(Br)cc1)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B12 compound treatment 0.176 -0.0174 -0.53 0.165 -0.0248 -1.43 -1.3887 -0.9099 1986692 ChemDiv2_005666 Cc1cc(no1)C(=O)Nc2sc3CCCc3c2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B13 compound treatment 0.18 -0.0134 -0.41 0.188 -0.00175 -0.1 -0.3623 -0.8554 1986693 ChemDiv2_005667 CN(Cc1ccccc1)C(=O)c2cc(on2)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B14 compound treatment 0.184 -0.00937 -0.29 0.203 0.0133 0.77 0.3373 0.4124 1986694 ChemDiv2_005668 Brc1ccc(NC(=O)c2cc(on2)C3CC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B15 compound treatment 0.196 0.00263 0.08 0.204 0.0143 0.82 0.6391 0.7728 1986695 ChemDiv2_005669 Clc1ccc(cc1)c2cc(no2)C(=O)NCC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B16 compound treatment 0.197 0.00363 0.11 0.224 0.0343 1.98 1.4777 0.7458 1986696 ChemDiv2_005670 CC(C)c1cc(no1)C(=O)Nc2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B17 compound treatment 0.182 -0.0114 -0.35 0.182 -0.00775 -0.45 -0.5639 -0.9926 1986697 ChemDiv2_005671 CN(C(=O)c1cc(on1)c2ccc(O)cc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B18 compound treatment 0.198 0.00463 0.14 0.195 0.00525 0.3 0.315 0.9405 1986698 ChemDiv2_005672 CCCc1cc(no1)C(=O)Nc2sc3CCCCc3c2C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B19 compound treatment 0.192 -0.00137 -0.04 0.19 2.5E-4 0.01 -0.0197 -0.4407 1986699 ChemDiv2_005673 COc1ccc(cc1)c2cc(no2)C(=O)NCCCN3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B20 compound treatment 0.197 0.00363 0.11 0.198 0.00825 0.48 0.4158 0.8496 1986700 ChemDiv2_005674 Cc1ccc(NC(=O)c2noc3CCCc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B21 compound treatment 0.204 0.0106 0.33 0.195 0.00525 0.3 0.4455 0.9993 1986701 ChemDiv2_005675 CCN(CC)C(=O)c1cc(on1)c2ccc(OC)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B22 compound treatment 0.188 -0.00537 -0.17 0.187 -0.00275 -0.16 -0.2292 -0.9998 1986702 ChemDiv2_005676 CCc1ccccc1NC(=O)c2noc3CCCCCc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B23 mock treatment 0.193 -3.75E-4 -0.01 0.191 0.00125 0.07 0.0429 0.5867 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 B24 mock treatment 0.218 0.0246 0.76 0.228 0.0382 2.21 2.0977 0.8982 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C01 compound treatment 0.187 -0.00637 -0.2 0.192 0.00225 0.13 -0.0467 -0.1987 1986703 ChemDiv2_005677 Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)CNS(=O)(=O)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C02 compound treatment 0.183 -0.0104 -0.32 0.182 -0.00775 -0.45 -0.5421 -0.9862 1986704 ChemDiv2_005678 O=C(CCc1nc2sc3CCCCc3c2c(=O)[nH]1)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C03 compound treatment 0.18 -0.0134 -0.41 0.186 -0.00375 -0.22 -0.444 -0.9551 1986705 ChemDiv2_005679 CC1Cc2ccccc2N1C(=O)CCS(=O)(=O)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C04 compound treatment 0.178 -0.0154 -0.47 0.182 -0.00775 -0.45 -0.6509 -0.9996 1986706 ChemDiv2_005680 CC(C)(C)C(=O)NCCCc1nc2ccccc2[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C05 compound treatment 0.189 -0.00437 -0.13 0.215 0.0253 1.46 0.9361 0.6392 1986707 ChemDiv2_005681 CC1Cc2cc(Br)cc(c2N1C(=O)C)S(=O)(=O)N3CCN(C(C)C3)c4ccc(C)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C06 compound treatment 0.183 -0.0104 -0.32 0.185 -0.00475 -0.27 -0.4196 -0.9972 1986708 ChemDiv2_005682 O=C(Nc1ccc(cc1)C(=O)NCc2cccs2)C3CCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C07 compound treatment 0.181 -0.0124 -0.38 0.185 -0.00475 -0.27 -0.4631 -0.9871 1453562 ChemDiv2_005683 COC(=O)c1ccc(CSc2nc3c4ccccc4[nH]c3c(=O)n2C)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C08 compound treatment 0.176 -0.0174 -0.53 0.18 -0.00975 -0.56 -0.7761 -0.9997 1986709 ChemDiv2_005684 CN(CCc1ccccn1)C(=O)c2cc3c(=O)oc4ccccc4c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C09 compound treatment 0.177 -0.0164 -0.5 0.18 -0.00975 -0.56 -0.7543 -0.9984 1986710 ChemDiv2_005685 Cn1c(CNC(c2ccccc2)c3ccccc3)nc4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C10 compound treatment 0.177 -0.0164 -0.5 0.176 -0.0138 -0.79 -0.9177 -0.9758 1986711 ChemDiv2_005686 COCCn1c(=O)[nH]c2cc(ccc2c1=O)C(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C11 compound treatment 0.178 -0.0154 -0.47 0.181 -0.00875 -0.51 -0.6917 -0.9994 1986712 ChemDiv2_005687 CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCCc3ccc(OC)c(OC)c3)c(C)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C12 compound treatment 0.217 0.0236 0.73 0.218 0.0283 1.63 1.6676 0.9336 1986713 ChemDiv2_005688 OC(=O)c1[nH]c2ccccc2c1CC(=O)Nc3cccc(Cl)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C13 compound treatment 0.178 -0.0154 -0.47 0.185 -0.00475 -0.27 -0.5284 -0.9665 1986714 ChemDiv2_005689 CC(C)C(NC(=O)C1CCC(C)CC1)C(=O)N2CCC(CC2)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C14 compound treatment 0.18 -0.0134 -0.41 0.177 -0.0127 -0.74 -0.8116 -0.9622 1986715 ChemDiv2_005690 OC(=O)c1[nH]c2ccccc2c1CC(=O)NCCN3CCN(CC3)c4cccc(Cl)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C15 compound treatment 0.189 -0.00437 -0.13 0.179 -0.0107 -0.62 -0.5342 -0.8408 1986716 ChemDiv2_005691 CC(C)C(NC(=O)C1CCC(C)CC1)C(=O)N2CCN(Cc3ccccc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C16 compound treatment 0.194 6.25E-4 0.02 0.189 -7.5E-4 -0.04 -0.017 -0.3595 1986717 ChemDiv2_005692 Fc1ccc(cc1)n2c(=O)n(CC(=O)NCc3ccccc3)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C17 compound treatment 0.186 -0.00737 -0.23 0.182 -0.00775 -0.45 -0.4769 -0.9504 1986718 ChemDiv2_005693 Cc1cc(C)n2nc3nc(nc(c4ccccc4)c3c2n1)N5CCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C18 compound treatment 0.18 -0.0134 -0.41 0.182 -0.00775 -0.45 -0.6074 -0.9991 1986719 ChemDiv2_005694 COc1ccc(C2NC(C3C2C(=O)N(C3=O)c4ccc(F)cc4)C(=O)O)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C19 compound treatment 0.187 -0.00637 -0.2 0.186 -0.00375 -0.22 -0.2918 -0.9988 1986720 ChemDiv2_005695 C1COc2cc(Nc3c(nc4cnccn34)c5ccccc5)ccc2O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C20 compound treatment 0.181 -0.0124 -0.38 0.185 -0.00475 -0.27 -0.4631 -0.9871 1986721 ChemDiv2_005696 CN(C)C(=O)c1sc2[nH]c(=O)n(c3ccc(F)cc3)c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C21 compound treatment 0.181 -0.0124 -0.38 0.177 -0.0127 -0.74 -0.7899 -0.9528 1986722 ChemDiv2_005697 O=C(N1CCN(CC1)c2ccccn2)c3ccc(Cn4c(=O)[nH]c5ccsc5c4=O)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C22 compound treatment 0.178 -0.0154 -0.47 0.177 -0.0127 -0.74 -0.8551 -0.9771 1986723 ChemDiv2_005698 CCc1cccc(NC(=O)c2ccc(Cn3c(=O)[nH]c4ccsc4c3=O)cc2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C23 mock treatment 0.175 -0.0184 -0.57 0.177 -0.0127 -0.74 -0.9203 -0.9914 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 C24 mock treatment 0.202 0.00863 0.27 0.183 -0.00675 -0.39 -0.0881 -0.1869 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D01 compound treatment 0.187 -0.00637 -0.2 0.191 0.00125 0.07 -0.0876 -0.4192 1986724 ChemDiv2_005699 Cc1cccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D02 compound treatment 0.186 -0.00737 -0.23 0.184 -0.00575 -0.33 -0.3952 -0.9827 1986725 ChemDiv2_005700 CC1CCCC(C)N1C(=O)c2cc(on2)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D03 compound treatment 0.187 -0.00637 -0.2 0.187 -0.00275 -0.16 -0.251 -0.9945 1986726 ChemDiv2_005701 O=C(COc1ccc2OC3(CCCCC3)CC(=O)c2c1)NC4CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D04 compound treatment 0.191 -0.00237 -0.07 0.192 0.00225 0.13 0.0402 0.27 1986727 ChemDiv2_005702 Clc1cccc(NC(=O)c2cc(on2)c3cccc(Cl)c3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D05 compound treatment 0.179 -0.0144 -0.44 0.178 -0.0118 -0.68 -0.7925 -0.9784 1986728 ChemDiv2_005703 Cc1ccc(CNc2ccc3n(C)cnc3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D06 compound treatment 0.188 -0.00537 -0.17 0.184 -0.00575 -0.33 -0.3517 -0.9481 1986729 ChemDiv2_005704 O=C(NCCN1CCOCC1)c2cc(on2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D07 compound treatment 0.178 -0.0154 -0.47 0.182 -0.00775 -0.45 -0.6509 -0.9996 1986730 ChemDiv2_005705 Cn1cnc2cc(NCc3cccs3)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D08 compound treatment 0.229 0.0356 1.1 0.225 0.0352 2.04 2.2144 0.9578 1986731 ChemDiv2_005706 Cc1ccc(NC(=O)c2cc(on2)c3ccco3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D09 compound treatment 0.191 -0.00237 -0.07 0.198 0.00825 0.48 0.2853 0.5918 1986732 ChemDiv2_005707 CC(C)C(NS(=O)(=O)c1cccs1)C(=O)Nc2nc(cs2)C(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D10 compound treatment 0.162 -0.0314 -0.96 0.159 -0.0308 -1.78 -1.9382 -0.9589 1986733 ChemDiv2_005708 CC1(CC2CC(C)(C)C1)CN2C(=O)c3cc(on3)c4ccccc4O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D11 compound treatment 0.18 -0.0134 -0.41 0.188 -0.00175 -0.1 -0.3623 -0.8554 1986734 ChemDiv2_005709 CC1CCCCN1S(=O)(=O)c2cccc3cccnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D12 compound treatment 0.189 -0.00437 -0.13 0.192 0.00225 0.13 -0.0032 -0.0174 1986735 ChemDiv2_005710 Cc1cc(no1)C(=O)Nc2cnn(Cc3ccccc3C)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D13 compound treatment 0.172 -0.0214 -0.66 0.181 -0.00875 -0.51 -0.8222 -0.9916 1986736 ChemDiv2_005711 Fc1ccc(cc1)c2cc(no2)C(=O)NCCCN3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D14 compound treatment 0.189 -0.00437 -0.13 0.189 -7.5E-4 -0.04 -0.1258 -0.8898 1986737 ChemDiv2_005712 COc1cc(NC(=O)c2cc(on2)C3CC3)c(OC)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D15 compound treatment 0.195 0.00163 0.05 0.192 0.00225 0.13 0.1272 0.9138 1986738 ChemDiv2_005713 Brc1ccc(cc1)c2cc(no2)C(=O)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D16 compound treatment 0.19 -0.00337 -0.1 0.188 -0.00175 -0.1 -0.1449 -0.9999 1986739 ChemDiv2_005714 CCCc1cc(no1)C(=O)NC2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D17 compound treatment 0.185 -0.00837 -0.26 0.181 -0.00875 -0.51 -0.5395 -0.9511 1986740 ChemDiv2_005715 Oc1ccc(cc1)c2cc(no2)C(=O)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D18 compound treatment 0.189 -0.00437 -0.13 0.187 -0.00275 -0.16 -0.2075 -0.9966 1986741 ChemDiv2_005716 CC(C)Cc1cc(no1)C(=O)NCCCN2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D19 compound treatment 0.195 0.00163 0.05 0.195 0.00525 0.3 0.2498 0.8127 1986742 ChemDiv2_005717 COc1ccc(cc1)c2cc(no2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D20 compound treatment 0.18 -0.0134 -0.41 0.183 -0.00675 -0.39 -0.5665 -0.9996 1986743 ChemDiv2_005718 O=C(NC1CCCCC1)c2noc3CCCCc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D21 compound treatment 0.193 -3.75E-4 -0.01 0.189 -7.5E-4 -0.04 -0.0388 -0.8652 1986744 ChemDiv2_005719 COc1ccc(cc1)c2cc(no2)C(=O)Nc3ccc(C)c(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D22 compound treatment 0.187 -0.00637 -0.2 0.191 0.00125 0.07 -0.0876 -0.4192 1986745 ChemDiv2_005720 CCOC(=O)c1c(C)c(C)sc1NC(=O)c2noc3CCCCCc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D23 mock treatment 0.187 -0.00637 -0.2 0.192 0.00225 0.13 -0.0467 -0.1987 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 D24 mock treatment 0.195 0.00163 0.05 0.193 0.00325 0.19 0.1681 0.8652 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E01 compound treatment 0.192 -0.00137 -0.04 0.188 -0.00175 -0.1 -0.1014 -0.9252 1986746 ChemDiv2_005721 Cc1cccc(NC(=O)CNS(=O)(=O)c2cccs2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E02 compound treatment 0.194 6.25E-4 0.02 0.19 2.5E-4 0.01 0.0238 0.9901 1986747 ChemDiv2_005722 CCn1c(CNC(=O)C)nc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E03 compound treatment 0.19 -0.00337 -0.1 0.192 0.00225 0.13 0.0185 0.1112 1986748 ChemDiv2_005723 CCOC(=O)c1cccc(NC(=O)CNS(=O)(=O)c2cccs2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E04 compound treatment 0.19 -0.00337 -0.1 0.192 0.00225 0.13 0.0185 0.1112 1986749 ChemDiv2_005724 CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3C)c(C)n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E05 compound treatment 0.191 -0.00237 -0.07 0.185 -0.00475 -0.27 -0.2456 -0.8652 1986750 ChemDiv2_005725 COc1ccc(cc1)C2C(CCC(=O)N2c3ccc4OCOc4c3)C(=O)NCC5CCCO5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E06 compound treatment 0.193 -3.75E-4 -0.01 0.19 2.5E-4 0.01 0.0021 0.1112 1986751 ChemDiv2_005726 CC1CCN(CCNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E07 compound treatment 0.18 -0.0134 -0.41 0.198 0.00825 0.48 0.0461 0.0732 1128466 ChemDiv2_005727 CCOC(=O)C(C)Sc1nc2c3ccccc3[nH]c2c(=O)n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E08 compound treatment 0.184 -0.00937 -0.29 0.193 0.00325 0.19 -0.0711 -0.2068 1986752 ChemDiv2_005728 COc1ccc(cc1)C2C(CCC(=O)N2c3cc(OC)c(OC)c(OC)c3)C(=O)N4CCCC(C)C4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E09 compound treatment 0.192 -0.00137 -0.04 0.19 2.5E-4 0.01 -0.0197 -0.4407 1372840 ChemDiv2_005729 CCn1c(CNc2ccc(cc2)C(=O)O)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E10 compound treatment 0.176 -0.0174 -0.53 0.178 -0.0118 -0.68 -0.8577 -0.993 1986753 ChemDiv2_005730 COc1ccc(Cn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)NCCCN4CCCCC4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E11 compound treatment 0.188 -0.00537 -0.17 0.184 -0.00575 -0.33 -0.3517 -0.9481 1986754 ChemDiv2_005731 CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCCCN3CCOCC3)c(C)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E12 compound treatment 0.197 0.00363 0.11 0.197 0.00725 0.42 0.3749 0.8652 1986755 ChemDiv2_005732 COc1ccc(NC(=O)Cc2c([nH]c3ccccc23)C(=O)O)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E13 compound treatment 0.192 -0.00137 -0.04 0.196 0.00625 0.36 0.2254 0.62 1986756 ChemDiv2_005733 CC(C)C(NC(=O)C1CCC(C)CC1)C(=O)N2CCc3ccccc3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E14 compound treatment 0.193 -3.75E-4 -0.01 0.201 0.0113 0.65 0.4513 0.6944 1986757 ChemDiv2_005734 O=C(NC1CCCCC1)c2ccc3c(=O)n(c4ccccc4)c(=O)[nH]c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E15 compound treatment 0.18 -0.0134 -0.41 0.181 -0.00875 -0.51 -0.6482 -0.9948 1986758 ChemDiv2_005735 CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)Nc2cc(OC)ccc2OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E16 compound treatment 0.194 6.25E-4 0.02 0.189 -7.5E-4 -0.04 -0.017 -0.3595 1986759 ChemDiv2_005736 COc1ccc(CCNC(=O)Cn2c(=O)[nH]c3ccsc3c2=O)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E17 compound treatment 0.191 -0.00237 -0.07 0.187 -0.00275 -0.16 -0.164 -0.9379 1986760 ChemDiv2_005737 Oc1nc(nc(c1C#N)c2ccccc2)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E18 compound treatment 0.141 -0.0524 -1.61 0.161 -0.0288 -1.66 -2.3132 -0.9999 1986761 ChemDiv2_005738 COc1ccc(NC(=O)CCCn2c(=O)n(CC(=O)c3ccccc3)c4ccsc4c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E19 compound treatment 0.082 -0.111 -3.43 0.096 -0.0938 -5.41 -6.251 -0.9756 1986762 ChemDiv2_005739 Oc1ccccc1c2nc3cnccn3c2Nc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E20 compound treatment 0.188 -0.00537 -0.17 0.186 -0.00375 -0.22 -0.27 -0.9911 1986763 ChemDiv2_005740 CSc1nc2c3ccccc3sc2c(=O)n1CCCC(=O)NC4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E21 compound treatment 0.19 -0.00337 -0.1 0.191 0.00125 0.07 -0.0223 -0.1767 1986764 ChemDiv2_005741 COc1ccc(CNC(=O)C2CCC(Cn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E22 compound treatment 0.185 -0.00837 -0.26 0.185 -0.00475 -0.27 -0.3761 -0.9995 1986765 ChemDiv2_005742 CCN1CCN(CC1)c2cc(C)c3cc(NC(=O)CCC(=O)Nc4ccc(OC)c(OC)c4)ccc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E23 mock treatment 0.184 -0.00937 -0.29 0.183 -0.00675 -0.39 -0.4796 -0.989 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 E24 mock treatment 0.196 0.00263 0.08 0.195 0.00525 0.3 0.2715 0.8652 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F01 compound treatment 0.207 0.0136 0.42 0.196 0.00625 0.36 0.5516 0.9972 1986766 ChemDiv2_005743 CC1CCCCC1NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F02 compound treatment 0.191 -0.00237 -0.07 0.191 0.00125 0.07 -6.0E-4 -0.0058 1986767 ChemDiv2_005744 O=C(NCCc1ccccc1)c2cc(on2)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F03 compound treatment 0.178 -0.0154 -0.47 0.182 -0.00775 -0.45 -0.6509 -0.9996 1986768 ChemDiv2_005745 O=C(COc1ccc2OC3(CCCCC3)CC(=O)c2c1)NCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F04 compound treatment 0.158 -0.0354 -1.09 0.151 -0.0388 -2.24 -2.3519 -0.9451 1986769 ChemDiv2_005746 CN(Cc1ccccc1)C(=O)c2cc(on2)c3cccc(O)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F05 compound treatment 0.176 -0.0174 -0.53 0.177 -0.0127 -0.74 -0.8986 -0.9876 1986770 ChemDiv2_005747 CC(C)(C)n1cnc2cc(NCc3ccccc3O)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F06 compound treatment 0.197 0.00363 0.11 0.199 0.00925 0.53 0.4566 0.8366 1986771 ChemDiv2_005748 O=C(N1CCCCC1)c2cc(on2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F07 compound treatment 0.186 -0.00737 -0.23 0.183 -0.00675 -0.39 -0.4361 -0.9668 1986772 ChemDiv2_005749 CCn1cnc2cc(NCc3cccs3)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F08 compound treatment 0.189 -0.00437 -0.13 0.193 0.00325 0.19 0.0376 0.1628 1986773 ChemDiv2_005750 CCC1CCCCN1C(=O)c2cc(on2)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F09 compound treatment 0.192 -0.00137 -0.04 0.182 -0.00775 -0.45 -0.3464 -0.7705 1351971 ChemDiv2_005751 COc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F10 compound treatment 0.224 0.0306 0.94 0.226 0.0362 2.09 2.1465 0.9349 1986774 ChemDiv2_005752 CCc1ccccc1NC(=O)c2cc(on2)c3ccccc3O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F11 compound treatment 0.189 -0.00437 -0.13 0.191 0.00125 0.07 -0.0441 -0.2887 1986775 ChemDiv2_005753 CN(C)CCN(Cc1ccccc1)S(=O)(=O)c2cccc3cccnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F12 compound treatment 0.198 0.00463 0.14 0.192 0.00225 0.13 0.1925 0.999 1986776 ChemDiv2_005754 O=C(NC1CCCC1)c2cc(on2)C3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F13 compound treatment 0.186 -0.00737 -0.23 0.193 0.00325 0.19 -0.0276 -0.0939 1986777 ChemDiv2_005755 CCC1CCCCN1C(=O)c2cc(on2)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F14 compound treatment 0.206 0.0126 0.39 0.198 0.00825 0.48 0.6115 0.9948 1986778 ChemDiv2_005756 O=C(Nc1cccnc1)c2cc(on2)C3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F15 compound treatment 0.191 -0.00237 -0.07 0.192 0.00225 0.13 0.0402 0.27 1986779 ChemDiv2_005757 CC(C)NC(=O)c1cc(on1)c2ccc(Br)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F16 compound treatment 0.202 0.00863 0.27 0.199 0.00925 0.53 0.5654 0.9478 1986780 ChemDiv2_005758 CCCc1cc(no1)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F17 compound treatment 0.195 0.00163 0.05 0.191 0.00125 0.07 0.0864 0.9839 1986781 ChemDiv2_005759 CCC(C)NC(=O)c1cc(on1)c2ccc(O)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F18 compound treatment 0.202 0.00863 0.27 0.194 0.00425 0.25 0.3611 0.9993 1986782 ChemDiv2_005760 CC(C)Cc1cc(no1)C(=O)NC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F19 compound treatment 0.189 -0.00437 -0.13 0.197 0.00725 0.42 0.201 0.4569 1986783 ChemDiv2_005761 COc1ccc(cc1)c2cc(no2)C(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F20 compound treatment 0.193 -3.75E-4 -0.01 0.193 0.00325 0.19 0.1246 0.6624 1986784 ChemDiv2_005762 O=C(NCc1ccccc1)c2noc3CCCCc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F21 compound treatment 0.192 -0.00137 -0.04 0.2 0.0103 0.59 0.3887 0.6549 1986785 ChemDiv2_005763 CCCNC(=O)c1cc(on1)c2cccc(OC)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F22 compound treatment 0.19 -0.00337 -0.1 0.187 -0.00275 -0.16 -0.1857 -0.9787 1986786 ChemDiv2_005764 CC(C)(C)C1CCc2onc(C(=O)Nc3ccc(C#N)cc3)c2C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F23 mock treatment 0.186 -0.00737 -0.23 0.189 -7.5E-4 -0.04 -0.191 -0.8272 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 F24 mock treatment 0.204 0.0106 0.33 0.222 0.0323 1.86 1.5482 0.8186 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G01 compound treatment 0.185 -0.00837 -0.26 0.186 -0.00375 -0.22 -0.3353 -0.9963 1986787 ChemDiv2_005765 O=C(CNS(=O)(=O)c1cccs1)NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G02 compound treatment 0.19 -0.00337 -0.1 0.192 0.00225 0.13 0.0185 0.1112 1986788 ChemDiv2_005766 CCCn1c(CNC(=O)C)nc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G03 compound treatment 0.199 0.00563 0.17 0.191 0.00125 0.07 0.1734 0.9249 1986789 ChemDiv2_005767 CCC(=O)N1CCc2cc(Br)cc(c12)S(=O)(=O)NC(c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G04 compound treatment 0.182 -0.0114 -0.35 0.18 -0.00975 -0.56 -0.6456 -0.9738 1986790 ChemDiv2_005768 Cc1nc2nc(SCC(=O)NC3CC3)nn2c(C)c1Cc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G05 compound treatment 0.171 -0.0224 -0.69 0.19 2.5E-4 0.01 -0.4764 -0.6921 1986791 ChemDiv2_005769 CCCOC(=O)C1=C(C)NC2=C(C1c3ccc(F)c(Br)c3)C(=O)C(C(C)C2)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G06 compound treatment 0.194 6.25E-4 0.02 0.183 -0.00675 -0.39 -0.2621 -0.6714 1986792 ChemDiv2_005770 CCC(=O)N1CCc2cc(Br)cc(c12)S(=O)(=O)CCC(=O)N3CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G07 compound treatment 0.195 0.00163 0.05 0.186 -0.00375 -0.22 -0.1178 -0.53 1642046 ChemDiv2_005771 CCOC(=O)N1CCN(CC1)C(=O)CSc2nc3c4ccccc4[nH]c3c(=O)n2c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G08 compound treatment 0.176 -0.0174 -0.53 0.186 -0.00375 -0.22 -0.531 -0.9209 1986793 ChemDiv2_005772 CCN1CCN(CC1)C(=O)C2CCC(=O)N(C2c3ccc(OC)cc3)c4cc(OC)c(OC)c(OC)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G09 compound treatment 0.186 -0.00737 -0.23 0.186 -0.00375 -0.22 -0.3135 -0.9997 1779437 ChemDiv2_005773 OC(=O)c1ccc(NCc2nc3ccccc3n2Cc4ccccc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G10 compound treatment 0.214 0.0206 0.63 0.208 0.0182 1.05 1.1939 0.9705 1986794 ChemDiv2_005774 COc1ccc(CCNC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G11 compound treatment 0.162 -0.0314 -0.96 0.161 -0.0288 -1.66 -1.8565 -0.9666 1986795 ChemDiv2_005775 COc1ccc(CNC(=O)c2oc3ccc(cc3c2C)S(=O)(=O)N4CCOCC4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G12 compound treatment 0.202 0.00863 0.27 0.189 -7.5E-4 -0.04 0.1569 0.5839 1986796 ChemDiv2_005776 COC(=O)c1ccccc1NC(=O)Cc2c([nH]c3ccccc23)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G13 compound treatment 0.178 -0.0154 -0.47 0.188 -0.00175 -0.1 -0.4058 -0.8393 1986797 ChemDiv2_005777 CCOC(=O)N1CCN(CC1)C(=O)C(CC(C)C)NC(=O)C2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G14 compound treatment 0.185 -0.00837 -0.26 0.18 -0.00975 -0.56 -0.5803 -0.9371 1986798 ChemDiv2_005778 C=CCn1c(=O)[nH]c2cc(ccc2c1=O)C(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G15 compound treatment 0.19 -0.00337 -0.1 0.188 -0.00175 -0.1 -0.1449 -0.9999 1986799 ChemDiv2_005779 CC(C)CCNC(=O)C1CCCCN1S(=O)(=O)c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G16 compound treatment 0.194 6.25E-4 0.02 0.18 -0.00975 -0.56 -0.3846 -0.6826 1986800 ChemDiv2_005780 O=C(Cn1c(=O)[nH]c2ccsc2c1=O)NCc3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G17 compound treatment 0.191 -0.00237 -0.07 0.191 0.00125 0.07 -6.0E-4 -0.0058 1986801 ChemDiv2_005781 COc1ccc(cc1)c2nc(nc(O)c2C#N)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G18 compound treatment 0.168 -0.0254 -0.78 0.167 -0.0227 -1.31 -1.481 -0.969 1986802 ChemDiv2_005782 COc1ccc(NC(=O)CCCn2c(=O)n(Cc3ccccc3F)c4ccsc4c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G19 compound treatment 0.184 -0.00937 -0.29 0.187 -0.00275 -0.16 -0.3162 -0.9605 1986803 ChemDiv2_005783 N(c1c(nc2cnccn12)c3ccsc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G20 compound treatment 0.2 0.00663 0.2 0.185 -0.00475 -0.27 -0.0499 -0.1461 1986804 ChemDiv2_005784 CCOC(=O)N1CCc2c(C1)sc3n(CC(=O)Nc4ccccc4F)c(=O)n(c5ccccc5)c(=O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G21 compound treatment 0.183 -0.0104 -0.32 0.18 -0.00975 -0.56 -0.6238 -0.9638 1986805 ChemDiv2_005785 O=C(NC1CCCC1)c2ccc(Cn3c(=O)[nH]c4ccsc4c3=O)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G22 compound treatment 0.19 -0.00337 -0.1 0.181 -0.00875 -0.51 -0.4308 -0.8349 1986806 ChemDiv2_005786 CN(Cc1ccccc1)C(=O)CN2C(=O)COc3ccc(C)cc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G23 mock treatment 0.185 -0.00837 -0.26 0.185 -0.00475 -0.27 -0.3761 -0.9995 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 G24 mock treatment 0.198 0.00463 0.14 0.182 -0.00775 -0.45 -0.2159 -0.4598 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H01 compound treatment 0.201 0.00763 0.23 0.189 -7.5E-4 -0.04 0.1352 0.5669 1986807 ChemDiv2_005787 CC1CCc2cc(F)ccc2N1S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H02 compound treatment 0.196 0.00263 0.08 0.189 -7.5E-4 -0.04 0.0265 0.2887 1986808 ChemDiv2_005788 O=C(N1CCCCC1)c2cc(on2)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H03 compound treatment 0.183 -0.0104 -0.32 0.182 -0.00775 -0.45 -0.5421 -0.9862 1986809 ChemDiv2_005789 O=C(COc1ccc2OC3(CCCCC3)CC(=O)c2c1)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H04 compound treatment 0.174 -0.0194 -0.6 0.176 -0.0138 -0.79 -0.9829 -0.99 1986810 ChemDiv2_005790 Oc1cccc(c1)c2cc(no2)C(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H05 compound treatment 0.17 -0.0234 -0.72 0.167 -0.0227 -1.31 -1.4375 -0.9597 1986811 ChemDiv2_005791 Cn1cnc2cc(NCc3ccccc3Cl)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H06 compound treatment 0.217 0.0236 0.73 0.215 0.0253 1.46 1.545 0.9482 1986812 ChemDiv2_005792 COc1ccc(CCNC(=O)c2cc(on2)c3ccco3)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H07 compound treatment 0.193 -3.75E-4 -0.01 0.182 -0.00775 -0.45 -0.3247 -0.7251 1986813 ChemDiv2_005793 CCCCn1cnc2cc(NCc3cccs3)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H08 compound treatment 0.202 0.00863 0.27 0.204 0.0143 0.82 0.7696 0.8899 1986814 ChemDiv2_005794 O=C(NCCc1ccccc1)c2cc(on2)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H09 compound treatment 0.154 -0.0394 -1.21 0.174 -0.0158 -0.91 -1.4995 -0.9901 1312006 ChemDiv2_005795 O=c1[nH]c2ccc(cc2[nH]c1=O)S(=O)(=O)N3CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H10 compound treatment 0.219 0.0256 0.79 0.218 0.0283 1.63 1.7111 0.9443 1986815 ChemDiv2_005796 COC(=O)c1ccccc1NC(=O)c2cc(on2)c3ccccc3O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H11 compound treatment 0.183 -0.0104 -0.32 0.188 -0.00175 -0.1 -0.2971 -0.8876 1986816 ChemDiv2_005797 O=S(=O)(NCCN1CCCC1)c2cccc3cccnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H12 compound treatment 0.19 -0.00337 -0.1 0.188 -0.00175 -0.1 -0.1449 -0.9999 1986817 ChemDiv2_005798 O=C(N1CCCC1)c2cc(on2)C3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H13 compound treatment 0.18 -0.0134 -0.41 0.193 0.00325 0.19 -0.1581 -0.3497 1986818 ChemDiv2_005799 CC1CCCC(C)N1C(=O)c2cc(on2)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H14 compound treatment 0.199 0.00563 0.17 0.195 0.00525 0.3 0.3367 0.9646 1986819 ChemDiv2_005800 CC(C)c1cc(no1)C(=O)NCc2cccnc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H15 compound treatment 0.194 6.25E-4 0.02 0.192 0.00225 0.13 0.1055 0.803 1986820 ChemDiv2_005801 CCN(CC)C(=O)c1cc(on1)c2ccc(Br)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H16 compound treatment 0.2 0.00663 0.2 0.184 -0.00575 -0.33 -0.0908 -0.233 1986821 ChemDiv2_005802 CCCc1cc(no1)C(=O)NCCc2ccc(OC)c(OC)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H17 compound treatment 0.164 -0.0294 -0.9 0.167 -0.0227 -1.31 -1.568 -0.9833 1986822 ChemDiv2_005803 Oc1ccc(cc1)c2cc(no2)C(=O)N3CCc4ccccc4C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H18 compound treatment 0.187 -0.00637 -0.2 0.187 -0.00275 -0.16 -0.251 -0.9945 1986823 ChemDiv2_005804 CCc1ccccc1NC(=O)c2cc(CC(C)C)on2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H19 compound treatment 0.171 -0.0224 -0.69 0.17 -0.0198 -1.14 -1.2932 -0.9707 1986824 ChemDiv2_005805 COc1ccc(cc1)c2cc(no2)C(=O)NCCCn3ccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H20 compound treatment 0.177 -0.0164 -0.5 0.184 -0.00575 -0.33 -0.5909 -0.9796 1986825 ChemDiv2_005806 O=C(N1CCCC1)c2noc3CCCCc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H21 compound treatment 0.205 0.0116 0.36 0.207 0.0173 1.0 0.9573 0.9044 1986826 ChemDiv2_005807 COc1cccc(c1)c2cc(no2)C(=O)Nc3cccc(O)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H22 compound treatment 0.184 -0.00937 -0.29 0.185 -0.00475 -0.27 -0.3979 -0.9997 1986827 ChemDiv2_005808 O=C(NC1CCCC1)c2noc-3c2CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H23 mock treatment 0.185 -0.00837 -0.26 0.185 -0.00475 -0.27 -0.3761 -0.9995 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 H24 mock treatment 0.196 0.00263 0.08 0.199 0.00925 0.53 0.4349 0.8048 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I01 compound treatment 0.196 0.00263 0.08 0.194 0.00425 0.25 0.2307 0.8926 1986828 ChemDiv2_005809 CCN(CCN(C)C)S(=O)(=O)c1cc(Br)cc2CCN(C(=O)CC)c21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I02 compound treatment 0.193 -3.75E-4 -0.01 0.189 -7.5E-4 -0.04 -0.0388 -0.8652 1986829 ChemDiv2_005810 CC(=O)NCc1nc2ccccc2n1CC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I03 compound treatment 0.189 -0.00437 -0.13 0.187 -0.00275 -0.16 -0.2075 -0.9966 1986830 ChemDiv2_005811 CCC(=O)N1CCc2cc(Br)cc(c12)S(=O)(=O)N(C)c3ccc(OC)cc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I04 compound treatment 0.191 -0.00237 -0.07 0.187 -0.00275 -0.16 -0.164 -0.9379 1986831 ChemDiv2_005812 Cc1nc2nc(SCC(=O)NCC3COc4ccccc4O3)nn2c(C)c1Cc5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I05 compound treatment 0.2 0.00663 0.2 0.201 0.0113 0.65 0.6035 0.8863 1986832 ChemDiv2_005813 COC(=O)C1C(C)CC2=C(C(C(=C(C)N2)C(=O)OC(C)C)c3coc4ccccc4c3=O)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I06 compound treatment 0.193 -3.75E-4 -0.01 0.192 0.00225 0.13 0.0837 0.6418 1986833 ChemDiv2_005814 CCC(=O)N1CCc2cc(Br)cc(c12)S(=O)(=O)CCC(=O)N(C)c3ccc(OC)cc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I07 compound treatment 0.202 0.00863 0.27 0.192 0.00225 0.13 0.2795 0.9461 1529500 ChemDiv2_005815 COc1cccc(c1)n2c(SCC(=O)N3CCC(C)CC3)nc4c5ccccc5[nH]c4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I08 compound treatment 0.215 0.0216 0.67 0.206 0.0163 0.94 1.134 0.9858 1986834 ChemDiv2_005816 CC1CC(C)CN(C1)S(=O)(=O)c2c(C)sc3ncn(CC(=O)NCC4COc5ccccc5O4)c(=O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I09 compound treatment 0.185 -0.00837 -0.26 0.186 -0.00375 -0.22 -0.3353 -0.9963 1457639 ChemDiv2_005817 Cn1c(CNc2ccccc2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I10 compound treatment 0.181 -0.0124 -0.38 0.178 -0.0118 -0.68 -0.749 -0.9626 1986835 ChemDiv2_005818 CCN1CCN(CCCNC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I11 compound treatment 0.189 -0.00437 -0.13 0.19 2.5E-4 0.01 -0.0849 -0.6276 1986836 ChemDiv2_005819 CN(Cc1ccccc1)C(=O)c2oc3ccc(cc3c2C)S(=O)(=O)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I12 compound treatment 0.197 0.00363 0.11 0.186 -0.00375 -0.22 -0.0743 -0.3051 1986837 ChemDiv2_005820 CC(C)NC(=O)Cc1c([nH]c2ccccc12)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I13 compound treatment 0.2 0.00663 0.2 0.192 0.00225 0.13 0.236 0.9764 1986838 ChemDiv2_005821 COc1ccccc1N2CCN(CC2)C(=O)C(CC(C)C)NC(=O)C3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I14 compound treatment 0.191 -0.00237 -0.07 0.19 2.5E-4 0.01 -0.0414 -0.5565 1986839 ChemDiv2_005822 Fc1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4c(=O)n(c5ccccc5)c(=O)[nH]c4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I15 compound treatment 0.193 -3.75E-4 -0.01 0.19 2.5E-4 0.01 0.0021 0.1112 1986840 ChemDiv2_005823 CCC(C)NC(=O)C1CCCCN1S(=O)(=O)c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I16 compound treatment 0.195 0.00163 0.05 0.185 -0.00475 -0.27 -0.1587 -0.5689 1986841 ChemDiv2_005824 CCOc1ccc(cc1)n2c(=O)[nH]c3sc4CCCc4c3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I17 compound treatment 0.188 -0.00537 -0.17 0.18 -0.00975 -0.56 -0.5151 -0.8776 1986842 ChemDiv2_005825 O=C(NC1CCCCC1)C(Cc2ccccc2)NS(=O)(=O)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I18 compound treatment 0.165 -0.0284 -0.87 0.171 -0.0187 -1.08 -1.3829 -0.9943 1986843 ChemDiv2_005826 C1Oc2ccc(cc2O1)c3cn4ccsc4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I19 compound treatment 0.194 6.25E-4 0.02 0.195 0.00525 0.3 0.228 0.7504 1986844 ChemDiv2_005827 C1CN(CCO1)c2ccc(cc2)c3nc4cnccn4c3Nc5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I20 compound treatment 0.184 -0.00937 -0.29 0.185 -0.00475 -0.27 -0.3979 -0.9997 1986845 ChemDiv2_005828 Cc1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I21 compound treatment 0.179 -0.0144 -0.44 0.183 -0.00675 -0.39 -0.5883 -0.998 1986846 ChemDiv2_005829 O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCC3CCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I22 compound treatment 0.19 -0.00337 -0.1 0.186 -0.00375 -0.22 -0.2266 -0.9432 1986847 ChemDiv2_005830 Cc1ccc2OCC(=O)N(CC(=O)NC3CCCC3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I23 mock treatment 0.181 -0.0124 -0.38 0.185 -0.00475 -0.27 -0.4631 -0.9871 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 I24 mock treatment 0.175 -0.0184 -0.57 0.187 -0.00275 -0.16 -0.5119 -0.8721 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J01 compound treatment 0.199 0.00563 0.17 0.203 0.0133 0.77 0.6635 0.8456 1986848 ChemDiv2_005831 CCOC(=O)C1=C(NC(=C(C#N)C1c2ccco2)SCC(=O)Nc3ccc(F)cc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J02 compound treatment 0.201 0.00763 0.23 0.194 0.00425 0.25 0.3394 0.9997 1986849 ChemDiv2_005832 Oc1cccc(NC(=O)c2cc(on2)c3ccc4OCOc4c3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J03 compound treatment 0.177 -0.0164 -0.5 0.181 -0.00875 -0.51 -0.7135 -1.0 1986850 ChemDiv2_005833 CC1(C)CC(=O)c2cc(OCC(=O)NC3CC3)ccc2O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J04 compound treatment 0.188 -0.00537 -0.17 0.184 -0.00575 -0.33 -0.3517 -0.9481 1986851 ChemDiv2_005834 COc1ccc(OC)c(c1)c2cc(no2)C(=O)N3CCCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J05 compound treatment 0.169 -0.0244 -0.75 0.174 -0.0158 -0.91 -1.1733 -0.9954 1986852 ChemDiv2_005835 CCCCn1cnc2cc(NCc3cc(OC)ccc3OC)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J06 compound treatment 0.198 0.00463 0.14 0.187 -0.00275 -0.16 -0.0117 -0.055 1986853 ChemDiv2_005836 COCC(C)NC(=O)c1cc(on1)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J07 compound treatment 0.178 -0.0154 -0.47 0.182 -0.00775 -0.45 -0.6509 -0.9996 1986854 ChemDiv2_005837 O=C1CC(c2ccccc2OCc3ccccc3)c4cc5OCCOc5cc4N1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J08 compound treatment 0.218 0.0246 0.76 0.216 0.0262 1.52 1.6076 0.9486 1986855 ChemDiv2_005838 CCc1ccccc1NC(=O)c2cc(on2)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J09 compound treatment 0.194 6.25E-4 0.02 0.206 0.0163 0.94 0.6773 0.7214 1338855 ChemDiv2_005839 O=c1[nH]c2ccc(cc2[nH]c1=O)S(=O)(=O)N3CCN(CC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J10 compound treatment 0.188 -0.00537 -0.17 0.183 -0.00675 -0.39 -0.3926 -0.927 1986856 ChemDiv2_005840 CC1CCCC(C)N1C(=O)c2cc(C)on2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J11 compound treatment 0.191 -0.00237 -0.07 0.191 0.00125 0.07 -6.0E-4 -0.0058 1986857 ChemDiv2_005841 CCOc1ccc(NC(=O)C(NS(=O)(=O)c2cccs2)c3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J12 compound treatment 0.19 -0.00337 -0.1 0.18 -0.00975 -0.56 -0.4716 -0.8236 1986858 ChemDiv2_005842 C=CCNC(=O)c1cc(on1)C2CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J13 compound treatment 0.191 -0.00237 -0.07 0.184 -0.00575 -0.33 -0.2865 -0.8425 1986859 ChemDiv2_005843 CN(C(=O)c1cc(on1)c2ccc(F)cc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J14 compound treatment 0.193 -3.75E-4 -0.01 0.19 2.5E-4 0.01 0.0021 0.1112 1986860 ChemDiv2_005844 CC(C)c1cc(no1)C(=O)NCc2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J15 compound treatment 0.185 -0.00837 -0.26 0.181 -0.00875 -0.51 -0.5395 -0.9511 1986861 ChemDiv2_005845 CCc1ccccc1NC(=O)c2cc(on2)c3ccc(Br)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J16 compound treatment 0.189 -0.00437 -0.13 0.183 -0.00675 -0.39 -0.3708 -0.8991 1986862 ChemDiv2_005846 CCCc1cc(no1)C(=O)NCC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J17 compound treatment 0.175 -0.0184 -0.57 0.18 -0.00975 -0.56 -0.7978 -1.0 1986863 ChemDiv2_005847 CCN(CC)C(=O)c1cc(on1)c2ccc(O)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J18 compound treatment 0.112 -0.0814 -2.5 0.102 -0.0877 -5.07 -5.3535 -0.9471 1986864 ChemDiv2_005848 CC(C)Cc1cc(no1)C(=O)Nc2cc(Br)ccc2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J19 compound treatment 0.185 -0.00837 -0.26 0.183 -0.00675 -0.39 -0.4578 -0.9798 1986865 ChemDiv2_005849 COc1ccc(cc1)c2cc(no2)C(=O)N3CCCCC3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J20 compound treatment 0.18 -0.0134 -0.41 0.184 -0.00575 -0.33 -0.5257 -0.9944 1986866 ChemDiv2_005850 CN(C(=O)c1noc2CCCCc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J21 compound treatment 0.191 -0.00237 -0.07 0.188 -0.00175 -0.1 -0.1231 -0.9873 1986867 ChemDiv2_005851 CCC1CCCCN1C(=O)c2cc(on2)c3ccccc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J22 compound treatment 0.183 -0.0104 -0.32 0.18 -0.00975 -0.56 -0.6238 -0.9638 1986868 ChemDiv2_005852 CC1CCCC(C)N1C(=O)c2noc-3c2CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J23 mock treatment 0.181 -0.0124 -0.38 0.183 -0.00675 -0.39 -0.5448 -0.9999 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 J24 mock treatment 0.18 -0.0134 -0.41 0.187 -0.00275 -0.16 -0.4032 -0.9144 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K01 compound treatment 0.191 -0.00237 -0.07 0.19 2.5E-4 0.01 -0.0414 -0.5565 1986869 ChemDiv2_005853 CCC(=O)N1CCc2cc(Br)cc(c12)S(=O)(=O)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K02 compound treatment 0.194 6.25E-4 0.02 0.193 0.00325 0.19 0.1463 0.7755 1986870 ChemDiv2_005854 COc1cc(cc(OC)c1OC)C(=O)NC(C)c2nc3ccccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K03 compound treatment 0.189 -0.00437 -0.13 0.182 -0.00775 -0.45 -0.4117 -0.8807 1986871 ChemDiv2_005855 Brc1cc2CCN(C(=O)C3CC3)c2c(c1)S(=O)(=O)N4CCN(CC4)C5CCCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K04 compound treatment 0.191 -0.00237 -0.07 0.189 -7.5E-4 -0.04 -0.0823 -0.9689 1986872 ChemDiv2_005856 O=C(Nc1ccc(cc1)C(=O)NC2CCCC2)C3CCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K05 compound treatment 0.191 -0.00237 -0.07 0.191 0.00125 0.07 -6.0E-4 -0.0058 1986873 ChemDiv2_005857 CCCOC(=O)C1=C(C)NC2=C(C1c3ccc(C)s3)C(=O)C(C(C)C2)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K06 compound treatment 0.193 -3.75E-4 -0.01 0.185 -0.00475 -0.27 -0.2022 -0.7362 1986874 ChemDiv2_005858 O=C(NC1CCCCC1)c2cc3c(=O)oc4ccccc4c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K07 compound treatment 0.233 0.0396 1.22 0.257 0.0673 3.88 3.6083 0.8864 1462367 ChemDiv2_005859 COc1cccc(c1)n2c(SCC(=O)Nc3nccs3)nc4c5ccccc5[nH]c4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K08 compound treatment 0.192 -0.00137 -0.04 0.196 0.00625 0.36 0.2254 0.62 1986875 ChemDiv2_005860 CC1CCCC(C)N1C(=O)Cn2c(=O)sc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K09 compound treatment 0.191 -0.00237 -0.07 0.182 -0.00775 -0.45 -0.3682 -0.8118 1492701 ChemDiv2_005861 Cn1c(CNCc2ccccc2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K10 compound treatment 0.189 -0.00437 -0.13 0.188 -0.00175 -0.1 -0.1666 -0.9901 1986876 ChemDiv2_005862 CCN1CCN(CC1)C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K11 compound treatment 0.195 0.00163 0.05 0.195 0.00525 0.3 0.2498 0.8127 1986877 ChemDiv2_005863 CCC1CCC(CC1)C(=O)NC(C(C)C)C(=O)Nc2ccc(OC)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K12 compound treatment 0.195 0.00163 0.05 0.185 -0.00475 -0.27 -0.1587 -0.5689 1986878 ChemDiv2_005864 OC(=O)c1[nH]c2ccccc2c1CC(=O)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K13 compound treatment 0.192 -0.00137 -0.04 0.182 -0.00775 -0.45 -0.3464 -0.7705 1986879 ChemDiv2_005865 CC(C)C(NC(=O)C1CCC(C)CC1)C(=O)Nc2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K14 compound treatment 0.191 -0.00237 -0.07 0.188 -0.00175 -0.1 -0.1231 -0.9873 1986880 ChemDiv2_005866 C=CCn1c(=O)[nH]c2cc(ccc2c1=O)C(=O)N3CCC(=CC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K15 compound treatment 0.195 0.00163 0.05 0.19 2.5E-4 0.01 0.0455 0.8756 1986881 ChemDiv2_005867 Fc1ccc(cc1)S(=O)(=O)N2CCCCC2C(=O)NCc3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K16 compound treatment 0.194 6.25E-4 0.02 0.186 -0.00375 -0.22 -0.1396 -0.6418 1986882 ChemDiv2_005868 COc1ccc(cc1OC)n2c(=O)[nH]c3ccccc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K17 compound treatment 0.182 -0.0114 -0.35 0.179 -0.0107 -0.62 -0.6864 -0.9632 1986883 ChemDiv2_005869 COc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c3cccs3)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K18 compound treatment 0.186 -0.00737 -0.23 0.178 -0.0118 -0.68 -0.6403 -0.8948 1986884 ChemDiv2_005870 COC(=O)c1cccnc1n2c(=O)[nH]c3ncccc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K19 compound treatment 0.177 -0.0164 -0.5 0.177 -0.0127 -0.74 -0.8768 -0.9828 1986885 ChemDiv2_005871 Oc1cccc(c1)c2nc3cnccn3c2Nc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K20 compound treatment 0.186 -0.00737 -0.23 0.175 -0.0147 -0.85 -0.7628 -0.8652 1986886 ChemDiv2_005872 COc1ccc(cc1OC)C(=O)C2=C(O)c3ccccc3S(=O)(=O)N2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K21 compound treatment 0.181 -0.0124 -0.38 0.181 -0.00875 -0.51 -0.6265 -0.9902 1986887 ChemDiv2_005873 O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K22 compound treatment 0.184 -0.00937 -0.29 0.185 -0.00475 -0.27 -0.3979 -0.9997 1986888 ChemDiv2_005874 CC(N1C(=O)COc2ccc(C)cc12)C(=O)NC3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K23 mock treatment 0.182 -0.0114 -0.35 0.182 -0.00775 -0.45 -0.5639 -0.9926 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 K24 mock treatment 0.186 -0.00737 -0.23 0.188 -0.00175 -0.1 -0.2319 -0.9337 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L01 compound treatment 0.19 -0.00337 -0.1 0.173 -0.0168 -0.97 -0.7575 -0.7785 1986889 ChemDiv2_005875 CN(Cc1ccco1)S(=O)(=O)c2ccc3[nH]cc(C(=O)O)c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L02 compound treatment 0.184 -0.00937 -0.29 0.188 -0.00175 -0.1 -0.2753 -0.9012 1986890 ChemDiv2_005876 Cc1cc(NC(=O)c2cc(on2)c3ccc4OCOc4c3)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L03 compound treatment 0.197 0.00363 0.11 0.197 0.00725 0.42 0.3749 0.8652 1986891 ChemDiv2_005877 CC1CCCCC1NC(=O)COc2ccc3OC(C)(C)CC(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L04 compound treatment 0.2 0.00663 0.2 0.2 0.0103 0.59 0.5627 0.8987 1986892 ChemDiv2_005878 O=C(NC1CCCC1)c2cc(on2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L05 compound treatment 0.187 -0.00637 -0.2 0.185 -0.00475 -0.27 -0.3326 -0.9864 1986893 ChemDiv2_005879 CCCCn1cnc2cc(NCc3cccc(OC)c3OC)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L06 compound treatment 0.195 0.00163 0.05 0.191 0.00125 0.07 0.0864 0.9839 1986894 ChemDiv2_005880 CCN(CC)C(=O)c1cc(on1)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L07 compound treatment 0.194 6.25E-4 0.02 0.189 -7.5E-4 -0.04 -0.017 -0.3595 1986895 ChemDiv2_005881 CCN1CCN(CC1)C(=O)c2cnn3c(O)c(Cc4cccc(C)c4)c(C)nc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L08 compound treatment 0.155 -0.0384 -1.18 0.156 -0.0338 -1.95 -2.213 -0.9711 1986896 ChemDiv2_005882 Clc1ccc(cc1Cl)c2cc(no2)C(=O)NCCCn3ccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L09 compound treatment 0.182 -0.0114 -0.35 0.18 -0.00975 -0.56 -0.6456 -0.9738 1382036 ChemDiv2_005883 O=c1[nH]c2ccc(cc2[nH]c1=O)S(=O)(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L10 compound treatment 0.187 -0.00637 -0.2 0.197 0.00725 0.42 0.1575 0.3406 1986897 ChemDiv2_005884 Cc1cc(no1)C(=O)NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L11 compound treatment 0.186 -0.00737 -0.23 0.198 0.00825 0.48 0.1766 0.3346 1986898 ChemDiv2_005885 O=C(CCS(=O)(=O)c1cccs1)Nc2ccc(cc2)C(=O)N3CCC(=CC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L12 compound treatment 0.19 -0.00337 -0.1 0.193 0.00325 0.19 0.0593 0.2766 1986899 ChemDiv2_005886 CCc1ccccc1NC(=O)c2cc(on2)C3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L13 compound treatment 0.226 0.0326 1.0 0.201 0.0113 0.65 1.169 0.9779 1986900 ChemDiv2_005887 Fc1ccc(cc1)c2cc(no2)C(=O)Nc3ccc(Br)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L14 compound treatment 0.196 0.00263 0.08 0.183 -0.00675 -0.39 -0.2186 -0.549 1986901 ChemDiv2_005888 CC(C)c1cc(no1)C(=O)NC2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L15 compound treatment 0.186 -0.00737 -0.23 0.185 -0.00475 -0.27 -0.3544 -0.9955 1986902 ChemDiv2_005889 Oc1ccc(cc1)c2cc(no2)C(=O)NCCCN3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L16 compound treatment 0.193 -3.75E-4 -0.01 0.18 -0.00975 -0.56 -0.4064 -0.7214 1986903 ChemDiv2_005890 CCCc1cc(no1)C(=O)Nc2cccc(Cl)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L17 compound treatment 0.195 0.00163 0.05 0.19 2.5E-4 0.01 0.0455 0.8756 1986904 ChemDiv2_005891 Oc1ccc(cc1)c2cc(no2)C(=O)NCC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L18 compound treatment 0.191 -0.00237 -0.07 0.199 0.00925 0.53 0.3261 0.6048 1986905 ChemDiv2_005892 CC(C)Cc1cc(no1)C(=O)Nc2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L19 compound treatment 0.191 -0.00237 -0.07 0.203 0.0133 0.77 0.4895 0.6367 1986906 ChemDiv2_005893 COc1ccc(cc1)c2cc(no2)C(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L20 compound treatment 0.179 -0.0144 -0.44 0.186 -0.00375 -0.22 -0.4658 -0.9461 1986907 ChemDiv2_005894 Oc1cccc(NC(=O)c2noc3CCCCc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L21 compound treatment 0.19 -0.00337 -0.1 0.188 -0.00175 -0.1 -0.1449 -0.9999 1986908 ChemDiv2_005895 COc1ccccc1c2cc(no2)C(=O)NCc3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L22 compound treatment 0.188 -0.00537 -0.17 0.178 -0.0118 -0.68 -0.5968 -0.8544 1986909 ChemDiv2_005896 O=C(N1CCCC1)c2noc-3c2CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L23 mock treatment 0.19 -0.00337 -0.1 0.192 0.00225 0.13 0.0185 0.1112 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 L24 mock treatment 0.202 0.00863 0.27 0.196 0.00625 0.36 0.4428 0.9885 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M01 compound treatment 0.207 0.0136 0.42 0.2 0.0103 0.59 0.7149 0.9857 1986910 ChemDiv2_005897 CCC(=O)N1CCc2cc(Br)cc(c12)S(=O)(=O)Nc3c(C)n(C)n(c4ccccc4)c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M02 compound treatment 0.189 -0.00437 -0.13 0.189 -7.5E-4 -0.04 -0.1258 -0.8898 1986911 ChemDiv2_005898 CC(=O)NCCc1nc2ccccc2n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M03 compound treatment 0.191 -0.00237 -0.07 0.189 -7.5E-4 -0.04 -0.0823 -0.9689 1986912 ChemDiv2_005899 Brc1cc2CCN(C(=O)C3CC3)c2c(c1)S(=O)(=O)NCCCN4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M04 compound treatment 0.188 -0.00537 -0.17 0.189 -7.5E-4 -0.04 -0.1475 -0.8633 1986913 ChemDiv2_005900 CCOC(=O)C1CCN(CC1)C(=O)c2ccc(NC(=O)C3CCCO3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M05 compound treatment 0.19 -0.00337 -0.1 0.189 -7.5E-4 -0.04 -0.104 -0.9249 1986914 ChemDiv2_005901 O=C(CSc1nc2CCSc2c(=O)n1c3ccccc3)N4CCc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M06 compound treatment 0.192 -0.00137 -0.04 0.185 -0.00475 -0.27 -0.2239 -0.8066 1986915 ChemDiv2_005902 CN(Cc1ccccc1)C(=O)c2cc3c(=O)oc4ccccc4c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M07 compound treatment 0.188 -0.00537 -0.17 0.19 2.5E-4 0.01 -0.1067 -0.6429 1445957 ChemDiv2_005903 COc1ccc(cc1)n2c(SCC(=O)N3CCCCC3)nc4c5ccccc5[nH]c4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M08 compound treatment 0.182 -0.0114 -0.35 0.185 -0.00475 -0.27 -0.4414 -0.9928 1986916 ChemDiv2_005904 O=C(CS(=O)(=O)c1c[nH]c2ccccc12)N3CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M09 compound treatment 0.186 -0.00737 -0.23 0.186 -0.00375 -0.22 -0.3135 -0.9997 1674641 ChemDiv2_005905 Cn1c(CNC2CCCCC2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M10 compound treatment 0.183 -0.0104 -0.32 0.177 -0.0127 -0.74 -0.7464 -0.9299 1986917 ChemDiv2_005906 NS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(=O)[nH]c3ccc(Br)cc3c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M11 compound treatment 0.187 -0.00637 -0.2 0.186 -0.00375 -0.22 -0.2918 -0.9988 1986918 ChemDiv2_005907 CCC1CCC(CC1)C(=O)NC(C(C)C)C(=O)NCc2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M12 compound treatment 0.184 -0.00937 -0.29 0.184 -0.00575 -0.33 -0.4387 -0.9975 1986919 ChemDiv2_005908 OC(=O)c1[nH]c2ccccc2c1CC(=O)NCCCN3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M13 compound treatment 0.191 -0.00237 -0.07 0.193 0.00325 0.19 0.0811 0.4026 1986920 ChemDiv2_005909 CCN1CCN(CC1)C(=O)C(NC(=O)C2CCC(C)CC2)C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M14 compound treatment 0.193 -3.75E-4 -0.01 0.195 0.00525 0.3 0.2063 0.6797 1986921 ChemDiv2_005910 Cc1ccc(NC(=O)c2c(C)nc3sc(C(=O)N4CCCC4)c(N)c3c2c5ccco5)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M15 compound treatment 0.187 -0.00637 -0.2 0.18 -0.00975 -0.56 -0.5368 -0.9003 1986922 ChemDiv2_005911 CC(C)C(=O)NCCSc1c[nH]c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M16 compound treatment 0.188 -0.00537 -0.17 0.203 0.0133 0.77 0.4243 0.5419 1986923 ChemDiv2_005912 COc1cc2n(CC(=O)N3CC(C)CC(C)C3)c(=O)n(Cc4ccccc4)c(=O)c2cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M17 compound treatment 0.173 -0.0204 -0.63 0.168 -0.0217 -1.26 -1.3314 -0.9484 1986924 ChemDiv2_005913 CCOc1ccccc1NC(=O)C(Cc2ccccc2)NS(=O)(=O)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M18 compound treatment 0.196 0.00263 0.08 0.189 -7.5E-4 -0.04 0.0265 0.2887 1986925 ChemDiv2_005914 CCN(CC)C(=O)c1sc2[nH]c(=O)n(c3ccccc3)c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M19 compound treatment 0.184 -0.00937 -0.29 0.186 -0.00375 -0.22 -0.357 -0.9901 1986926 ChemDiv2_005915 Clc1ccc(Nc2c(nc3cnccn23)c4ccccn4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M20 compound treatment 0.188 -0.00537 -0.17 0.188 -0.00175 -0.1 -0.1884 -0.9721 1986927 ChemDiv2_005916 CCOC(=O)c1cn(CC(=O)N(Cc2ccccc2)c3ccc(Br)cc3)nn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M21 compound treatment 0.182 -0.0114 -0.35 0.187 -0.00275 -0.16 -0.3597 -0.9362 1986928 ChemDiv2_005917 NS(=O)(=O)c1ccc(CCNC(=O)CCc2nc3sc4CCCCc4c3c(=O)[nH]2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M22 compound treatment 0.192 -0.00137 -0.04 0.188 -0.00175 -0.1 -0.1014 -0.9252 1229673 ChemDiv2_005918 CNS(=O)(=O)c1cccc2nsnc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M23 mock treatment 0.185 -0.00837 -0.26 0.183 -0.00675 -0.39 -0.4578 -0.9798 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 M24 mock treatment 0.195 0.00163 0.05 0.19 2.5E-4 0.01 0.0455 0.8756 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N01 compound treatment 0.166 -0.0274 -0.84 0.17 -0.0198 -1.14 -1.4019 -0.9888 1986929 ChemDiv2_005919 COc1ccc(CNS(=O)(=O)c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N02 compound treatment 0.188 -0.00537 -0.17 0.186 -0.00375 -0.22 -0.27 -0.9911 1986930 ChemDiv2_005920 Cc1ccccc1Cn2cc(NC(=O)c3cc(on3)c4ccc5OCOc5c4)cn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N03 compound treatment 0.182 -0.0114 -0.35 0.192 0.00225 0.13 -0.1555 -0.4166 1986931 ChemDiv2_005921 CCN1CCN(CCCNC(=O)COc2ccc3OC(C)(C)CC(=O)c3c2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N04 compound treatment 0.193 -3.75E-4 -0.01 0.189 -7.5E-4 -0.04 -0.0388 -0.8652 1986932 ChemDiv2_005922 O=C(N1CCCc2ccccc12)c3cc(on3)c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N05 compound treatment 0.195 0.00163 0.05 0.187 -0.00275 -0.16 -0.077 -0.4623 1986933 ChemDiv2_005923 CCCCn1cnc2cc(NCc3cc(OC)c(OC)c(OC)c3)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N06 compound treatment 0.197 0.00363 0.11 0.189 -7.5E-4 -0.04 0.0482 0.403 1986934 ChemDiv2_005924 C=CCNC(=O)c1cc(on1)c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N07 compound treatment 0.192 -0.00137 -0.04 0.189 -7.5E-4 -0.04 -0.0605 -0.9999 1986935 ChemDiv2_005925 Cc1nc2c(cnn2c(O)c1Cc3ccc(Cl)cc3)C(=O)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N08 compound treatment 0.113 -0.0804 -2.47 0.102 -0.0877 -5.07 -5.3318 -0.9455 1986936 ChemDiv2_005926 CN(Cc1ccccc1)C(=O)c2cc(on2)c3ccccc3O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N09 compound treatment 0.191 -0.00237 -0.07 0.187 -0.00275 -0.16 -0.164 -0.9379 1299726 ChemDiv2_005927 O=c1[nH]c2ccc(cc2[nH]c1=O)S(=O)(=O)Nc3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N10 compound treatment 0.193 -3.75E-4 -0.01 0.195 0.00525 0.3 0.2063 0.6797 1986937 ChemDiv2_005928 Cc1cc(no1)C(=O)N2CCCc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N11 compound treatment 0.174 -0.0194 -0.6 0.194 0.00425 0.25 -0.2478 -0.3845 1986938 ChemDiv2_005929 O=C(CCS(=O)(=O)c1cccs1)Nc2ccc(cc2)C(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N12 compound treatment 0.197 0.00363 0.11 0.194 0.00425 0.25 0.2524 0.9362 1986939 ChemDiv2_005930 COC(=O)c1ccccc1NC(=O)c2cc(on2)C3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N13 compound treatment 0.209 0.0156 0.48 0.211 0.0213 1.23 1.2077 0.9162 1986940 ChemDiv2_005931 Cc1ccc(Cn2ccc(NC(=O)c3cc(on3)c4ccc(F)cc4)n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N14 compound treatment 0.189 -0.00437 -0.13 0.191 0.00125 0.07 -0.0441 -0.2887 1986941 ChemDiv2_005932 CCC(C)NC(=O)c1cc(on1)C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N15 compound treatment 0.201 0.00763 0.23 0.195 0.00525 0.3 0.3802 0.9919 1986942 ChemDiv2_005933 Oc1ccc(cc1)c2cc(no2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N16 compound treatment 0.205 0.0116 0.36 0.197 0.00725 0.42 0.5489 0.9969 1986943 ChemDiv2_005934 CCCc1cc(no1)C(=O)Nc2ccccc2C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N17 compound treatment 0.186 -0.00737 -0.23 0.186 -0.00375 -0.22 -0.3135 -0.9997 1986944 ChemDiv2_005935 Oc1ccc(cc1)c2cc(no2)C(=O)Nc3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N18 compound treatment 0.192 -0.00137 -0.04 0.19 2.5E-4 0.01 -0.0197 -0.4407 1986945 ChemDiv2_005936 CC(C)Cc1cc(no1)C(=O)Nc2cnn(Cc3ccc(F)cc3)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N19 compound treatment 0.19 -0.00337 -0.1 0.188 -0.00175 -0.1 -0.1449 -0.9999 1986946 ChemDiv2_005937 COc1ccc(cc1)c2cc(no2)C(=O)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N20 compound treatment 0.195 0.00163 0.05 0.187 -0.00275 -0.16 -0.077 -0.4623 1986947 ChemDiv2_005938 Cc1ccc(NC(=O)c2noc3CCCCc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N21 compound treatment 0.19 -0.00337 -0.1 0.179 -0.0107 -0.62 -0.5124 -0.814 1986948 ChemDiv2_005939 COc1ccc(cc1OC)c2cc(no2)C(=O)N(C)Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N22 compound treatment 0.188 -0.00537 -0.17 0.188 -0.00175 -0.1 -0.1884 -0.9721 1986949 ChemDiv2_005940 CN(C(=O)c1noc-2c1CCc3ccccc23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N23 mock treatment 0.181 -0.0124 -0.38 0.182 -0.00775 -0.45 -0.5856 -0.9967 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 N24 mock treatment 0.189 -0.00437 -0.13 0.202 0.0123 0.71 0.4052 0.5626 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O01 compound treatment 0.218 0.0246 0.76 0.2 0.0103 0.59 0.9541 0.9926 1986950 ChemDiv2_005941 COc1ccccc1CNC(=O)CCS(=O)(=O)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O02 compound treatment 0.192 -0.00137 -0.04 0.191 0.00125 0.07 0.0212 0.2528 1986951 ChemDiv2_005942 CCn1c(CCNC(=O)c2ccccc2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O03 compound treatment 0.189 -0.00437 -0.13 0.189 -7.5E-4 -0.04 -0.1258 -0.8898 1986952 ChemDiv2_005943 CCOC(=O)C1CCN(CC1)S(=O)(=O)c2cc(Br)cc3CC(C)N(C(=O)C)c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O04 compound treatment 0.183 -0.0104 -0.32 0.197 0.00725 0.42 0.0705 0.1339 1986953 ChemDiv2_005944 CC1CCN(CC1)C(=O)c2ccc(NC(=O)C3CCCO3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O05 compound treatment 0.194 6.25E-4 0.02 0.192 0.00225 0.13 0.1055 0.803 1986954 ChemDiv2_005945 CSc1nc2CCSc2c(=O)n1c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O06 compound treatment 0.193 -3.75E-4 -0.01 0.194 0.00425 0.25 0.1654 0.6731 1986955 ChemDiv2_005946 CC1CCCCN1C(=O)c2cc3c(=O)oc4ccccc4c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O07 compound treatment 0.192 -0.00137 -0.04 0.197 0.00725 0.42 0.2662 0.6325 1145579 ChemDiv2_005947 COc1ccc(cc1)n2c(SCC(=O)NCC3CCCO3)nc4c5ccccc5[nH]c4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O08 compound treatment 0.187 -0.00637 -0.2 0.187 -0.00275 -0.16 -0.251 -0.9945 1986956 ChemDiv2_005948 COCCn1c(=O)[nH]c2cc(ccc2c1=O)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O09 compound treatment 0.196 0.00263 0.08 0.188 -0.00175 -0.1 -0.0144 -0.1112 1986957 ChemDiv2_005949 C(Cn1c(CNc2ccccc2)nc3ccccc13)Oc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O10 compound treatment 0.198 0.00463 0.14 0.19 2.5E-4 0.01 0.1108 0.7749 1986958 ChemDiv2_005950 COc1cc2[nH]c(=O)n(CCCC(=O)N3CCN(CC3)c4cc(Cl)ccc4C)c(=O)c2cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O11 compound treatment 0.189 -0.00437 -0.13 0.186 -0.00375 -0.22 -0.2483 -0.9738 1986959 ChemDiv2_005951 CC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NC2CCN(Cc3ccccc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O12 compound treatment 0.2 0.00663 0.2 0.197 0.00725 0.42 0.4402 0.9452 1986960 ChemDiv2_005952 OC(=O)c1[nH]c2ccccc2c1CC(=O)N(CC=C)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O13 compound treatment 0.207 0.0136 0.42 0.195 0.00525 0.3 0.5107 0.9874 1986961 ChemDiv2_005953 CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)NCc2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O14 compound treatment 0.192 -0.00137 -0.04 0.186 -0.00375 -0.22 -0.1831 -0.8295 1986962 ChemDiv2_005954 COc1ccc(c(OC)c1)n2c(=O)n(Cc3ccccc3C#N)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O15 compound treatment 0.201 0.00763 0.23 0.2 0.0103 0.59 0.5845 0.9178 1986963 ChemDiv2_005955 Nc1n[nH]c2nc(nc(c3ccccc3)c12)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O16 compound treatment 0.207 0.0136 0.42 0.205 0.0153 0.88 0.9191 0.9423 1986964 ChemDiv2_005956 CSc1cccc(c1)n2cc([nH]c2=O)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O17 compound treatment 0.205 0.0116 0.36 0.209 0.0193 1.11 1.039 0.8896 1986965 ChemDiv2_005957 CCOc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O18 compound treatment 0.185 -0.00837 -0.26 0.19 2.5E-4 0.01 -0.1719 -0.6664 1986966 ChemDiv2_005958 CCOc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O19 compound treatment 0.176 -0.0174 -0.53 0.188 -0.00175 -0.1 -0.4493 -0.8262 1986967 ChemDiv2_005959 COc1ccc(Nc2c(nc3cnccn23)c4ccsc4)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O20 compound treatment 0.189 -0.00437 -0.13 0.186 -0.00375 -0.22 -0.2483 -0.9738 1986968 ChemDiv2_005960 N/C(=N\O)/c1c(O)c2ccccc2[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O21 compound treatment 0.189 -0.00437 -0.13 0.186 -0.00375 -0.22 -0.2483 -0.9738 1986969 ChemDiv2_005961 COc1ccc(CCNC(=O)CCc2nc3sc4CCCCc4c3c(=O)[nH]2)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O22 compound treatment 0.188 -0.00537 -0.17 0.193 0.00325 0.19 0.0158 0.0634 1986970 ChemDiv2_005962 Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N(CC=C)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O23 mock treatment 0.186 -0.00737 -0.23 0.185 -0.00475 -0.27 -0.3544 -0.9955 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 O24 mock treatment 0.224 0.0306 0.94 0.211 0.0213 1.23 1.5339 0.9914 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P01 compound treatment 0.236 0.0426 1.31 0.225 0.0352 2.04 2.3666 0.9773 1986971 ChemDiv2_005963 CC(=O)N1CCC2(CC1)CC(=O)c3cc(OCC(=O)NCc4ccccc4)ccc3O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P02 compound treatment 0.205 0.0116 0.36 0.208 0.0182 1.05 0.9982 0.8968 1986972 ChemDiv2_005964 Fc1ccc(Cn2cc(NC(=O)c3cc(on3)c4ccc5OCOc5c4)cn2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P03 compound treatment 0.195 0.00163 0.05 0.213 0.0233 1.34 0.9849 0.7329 1986973 ChemDiv2_005965 CC1(C)CC(=O)c2cc(OCC(=O)NCCCN3CCN(CC3)c4ccccc4F)ccc2O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P04 compound treatment 0.198 0.00463 0.14 0.2 0.0103 0.59 0.5192 0.8527 1986974 ChemDiv2_005966 O=C(N1CCCC1)c2cc(on2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P05 compound treatment 0.201 0.00763 0.23 0.198 0.00825 0.48 0.5028 0.9467 1986975 ChemDiv2_005967 Cn1cnc2cc(NCc3ccncc3)ccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P06 compound treatment 0.226 0.0326 1.0 0.206 0.0163 0.94 1.3732 0.9994 1986976 ChemDiv2_005968 COC(=O)c1ccccc1NC(=O)c2cc(on2)c3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P07 compound treatment 0.219 0.0256 0.79 0.206 0.0163 0.94 1.2209 0.9962 1986977 ChemDiv2_005969 CC(C)C(NS(=O)(=O)c1cccs1)C(=O)N(C)Cc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P08 compound treatment 0.173 -0.0204 -0.63 0.182 -0.00775 -0.45 -0.7596 -0.9864 1986978 ChemDiv2_005970 CC1CCCCN1C(=O)c2cc(on2)c3ccccc3O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P09 compound treatment 0.219 0.0256 0.79 0.226 0.0362 2.09 2.0378 0.9109 1986979 ChemDiv2_005971 O=c1[nH]c2ccc(cc2[nH]c1=O)S(=O)(=O)N(CCc3ccccc3)Cc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P10 compound treatment 0.218 0.0246 0.76 0.209 0.0193 1.11 1.3217 0.9825 1986980 ChemDiv2_005972 CCc1c(C)sc(NC(=O)c2cc(C)on2)c1C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P11 compound treatment 0.201 0.00763 0.23 0.185 -0.00475 -0.27 -0.0282 -0.0781 1986981 ChemDiv2_005973 CN1CCN(CC1)C(=O)c2cc(on2)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P12 compound treatment 0.219 0.0256 0.79 0.223 0.0333 1.92 1.9153 0.9226 1986982 ChemDiv2_005974 Oc1cccc(NC(=O)c2cc(on2)C3CC3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P13 compound treatment 0.221 0.0276 0.85 0.222 0.0323 1.86 1.9179 0.9368 1986983 ChemDiv2_005975 Clc1ccc(cc1)c2cc(no2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P14 compound treatment 0.218 0.0246 0.76 0.203 0.0133 0.77 1.0767 1.0 1986984 ChemDiv2_005976 COc1ccc(CCNC(=O)c2cc(on2)C(C)C)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P15 compound treatment 0.189 -0.00437 -0.13 0.183 -0.00675 -0.39 -0.3708 -0.8991 1986985 ChemDiv2_005977 Oc1ccc(cc1)c2cc(no2)C(=O)N3CCCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P16 compound treatment 0.225 0.0316 0.97 0.213 0.0233 1.34 1.6373 0.9875 1986986 ChemDiv2_005978 CCCc1cc(no1)C(=O)Nc2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P17 compound treatment 0.24 0.0466 1.43 0.224 0.0343 1.98 2.4128 0.9875 1986987 ChemDiv2_005979 Cc1ccc(NC(=O)c2cc(on2)c3ccc(O)cc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P18 compound treatment 0.227 0.0336 1.03 0.203 0.0133 0.77 1.2724 0.989 1986988 ChemDiv2_005980 Clc1cccc(NC(=O)c2noc3CCCc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P19 compound treatment 0.223 0.0296 0.91 0.193 0.00325 0.19 0.777 0.8353 1986989 ChemDiv2_005981 COc1ccc(cc1)c2cc(no2)C(=O)NC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P20 compound treatment 0.22 0.0266 0.82 0.197 0.00725 0.42 0.8751 0.9515 1986990 ChemDiv2_005982 Fc1ccc(Cn2cc(NC(=O)c3noc4CCCCc34)cn2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P21 compound treatment 0.181 -0.0124 -0.38 0.199 0.00925 0.53 0.1087 0.1657 1986991 ChemDiv2_005983 COc1ccc(cc1OC)c2cc(no2)C(=O)Nc3sc4CC(C)CCc4c3C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P22 compound treatment 0.193 -3.75E-4 -0.01 0.205 0.0153 0.88 0.6147 0.6978 1986992 ChemDiv2_005984 Cc1ccc(NC(=O)c2noc-3c2CCc4ccccc34)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P23 mock treatment 0.216 0.0226 0.7 0.208 0.0182 1.05 1.2374 0.9797 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1385 P24 mock treatment 0.201 0.00763 0.23 0.198 0.00825 0.48 0.5028 0.9467 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A01 compound treatment 0.228 0.0361 1.11 0.216 0.0226 1.3 1.7064 0.9968 1986993 ChemDiv2_005985 COc1ccc2-c3onc(C(=O)NCc4ccccc4)c3CCc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A02 compound treatment 0.241 0.0491 1.51 0.243 0.0496 2.86 3.0919 0.9553 1986994 ChemDiv2_005986 CCOC(=O)c1ccccc1NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A03 compound treatment 0.22 0.0281 0.86 0.223 0.0296 1.71 1.8183 0.9502 1986995 ChemDiv2_005987 CCCCN(C)C(=O)C1C2N(CCc3ccccc23)C(=O)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A04 compound treatment 0.21 0.0181 0.56 0.229 0.0356 2.05 1.8459 0.8674 1986996 ChemDiv2_005988 Cc1ccccc1NC(=O)Cn2c(=O)n(C3CCCC3)c(=O)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A05 compound treatment 0.189 -0.00291 -0.09 0.19 -0.00344 -0.2 -0.2036 -0.935 1986997 ChemDiv2_005989 Cc1ccc(NC(=O)Cn2c(=O)n(c3cc(C)cc(C)c3)c(=O)c4sccc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A06 compound treatment 0.199 0.00709 0.22 0.193 -4.38E-4 -0.03 0.1364 0.6211 1986998 ChemDiv2_005990 O=C(Cc1ccc(cc1)n2c(=O)n(CC(=O)NCc3ccco3)c4ccccc4c2=O)NCC5CCCO5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A07 compound treatment 0.209 0.0171 0.53 0.217 0.0236 1.36 1.3341 0.9144 1986999 ChemDiv2_005991 CCC(C)NC(=O)Cn1c(=O)n(CC(=O)NCCc2ccccc2)c(=O)c3sccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A08 compound treatment 0.215 0.0231 0.71 0.207 0.0136 0.78 1.0561 0.9988 1987000 ChemDiv2_005992 CCOc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c4ccccc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A09 compound treatment 0.239 0.0471 1.45 0.201 0.00756 0.44 1.333 0.8812 1987001 ChemDiv2_005993 COC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A10 compound treatment 0.22 0.0281 0.86 0.223 0.0296 1.71 1.8183 0.9502 1987002 ChemDiv2_005994 COc1cccc(CNC(=O)C2C3N(CCc4cc(OC)c(OC)cc34)C(=O)c5ccccc25)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A11 compound treatment 0.216 0.0241 0.74 0.221 0.0276 1.59 1.6497 0.9395 1987003 ChemDiv2_005995 CC1(CCC(=O)N1Cc2ccccc2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A12 compound treatment 0.224 0.0321 0.99 0.213 0.0196 1.13 1.4969 0.9977 1987004 ChemDiv2_005996 CN1C(C(C(=O)NC2CC2)c3ccccc3C1=O)c4c[nH]c5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A13 compound treatment 0.217 0.0251 0.77 0.207 0.0136 0.78 1.0996 1.0 1987005 ChemDiv2_005997 CCN(Cc1ccccc1)C(=O)C2(CC2)S(=O)(=O)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A14 compound treatment 0.211 0.0191 0.59 0.197 0.00356 0.21 0.5607 0.9012 1987006 ChemDiv2_005998 CCOc1ccccc1C2CC(=O)NC3=C2C(=O)CCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A15 compound treatment 0.202 0.0101 0.31 0.205 0.0116 0.67 0.6917 0.9393 1987007 ChemDiv2_005999 CCC(C)NC(=O)C1N(Cc2ccc(F)cc2)C(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A16 compound treatment 0.226 0.0341 1.05 0.188 -0.00544 -0.31 0.5193 0.4745 1987008 ChemDiv2_006000 Fc1ccc(cc1)C2CC(=O)C3=C(C2)NC(=O)CC3c4cccc(F)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A17 compound treatment 0.224 0.0321 0.99 0.208 0.0146 0.84 1.2927 0.9968 1987009 ChemDiv2_006001 O=C(Cn1c(=O)n(c2ccccc2)c(=O)c3c4CCCc4sc13)NCc5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A18 compound treatment 0.208 0.0161 0.49 0.208 0.0146 0.84 0.9448 0.968 1987010 ChemDiv2_006002 CCn1c(SCC(=O)Nc2ccccc2)nc3CC(C)Sc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A19 compound treatment 0.159 -0.0329 -1.01 0.183 -0.0104 -0.6 -1.1419 -0.9694 1987011 ChemDiv2_006003 CN(CC(=O)Nc1nc2c(C)cccc2s1)S(=O)(=O)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A20 compound treatment 0.23 0.0381 1.17 0.204 0.0106 0.61 1.2598 0.9538 1987012 ChemDiv2_006004 COC(=O)c1c2CCCc2nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A21 compound treatment 0.192 9.38E-5 0.0 0.214 0.0206 1.19 0.8419 0.7088 1987013 ChemDiv2_006005 Clc1ccc2c(=O)n(Cc3cccs3)c(=O)n(CC(=O)NCC4CCCO4)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A22 compound treatment 0.198 0.00609 0.19 0.207 0.0136 0.78 0.6864 0.8522 1987014 ChemDiv2_006006 CCOc1cc2CCN3C(C(C(=O)NCCCN4CCN(C)CC4)c5ccccc5C3=O)c2cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A23 mock treatment 0.198 0.00609 0.19 0.197 0.00356 0.21 0.278 0.9989 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 A24 mock treatment 0.25 0.0581 1.79 0.219 0.0256 1.48 2.3074 0.9955 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B01 compound treatment 0.204 0.0121 0.37 0.228 0.0346 2.0 1.6746 0.8247 1987015 ChemDiv2_006007 Cc1ccc(cc1)c2noc(CCC(=O)N3CCCCC3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B02 compound treatment 0.194 0.00209 0.06 0.188 -0.00544 -0.31 -0.1765 -0.5507 1987016 ChemDiv2_006008 COc1ccc2nc3sc(cc3cc2c1)C(=O)NC4CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B03 compound treatment 0.194 0.00209 0.06 0.196 0.00256 0.15 0.1502 0.9305 1987017 ChemDiv2_006009 Cc1ccc(CNC(=O)CCc2nc(no2)c3ccc(C)cc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B04 compound treatment 0.2 0.00809 0.25 0.199 0.00556 0.32 0.4032 0.992 1987018 ChemDiv2_006010 CCCC1=Nc2cc(ccc2Sc3ccccc13)C(=O)N4CCC(CC4)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B05 compound treatment 0.2 0.00809 0.25 0.199 0.00556 0.32 0.4032 0.992 1987019 ChemDiv2_006011 CC(CCc1ccccc1)NC(=O)CCc2nc(no2)c3ccccc3F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B06 compound treatment 0.197 0.00509 0.16 0.191 -0.00244 -0.14 0.0112 0.0533 1987020 ChemDiv2_006012 Cn1cc(CC(=O)NC2CCCCC2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B07 compound treatment 0.192 9.38E-5 0.0 0.192 -0.00144 -0.08 -0.0567 -0.6821 1987021 ChemDiv2_006013 COCCN1C(C(C(=O)NCc2ccccn2)c3ccccc3C1=O)c4cn(C)c5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B08 compound treatment 0.201 0.00909 0.28 0.201 0.00756 0.44 0.5066 0.9768 1987022 ChemDiv2_006014 COCCn1c(=NC(=O)CSCC(=O)NC2CCCCC2)sc3cc(OC)ccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B09 compound treatment 0.196 0.00409 0.13 0.189 -0.00444 -0.26 -0.0922 -0.3229 1987023 ChemDiv2_006015 Fc1ccc(F)c(NC(=O)CCS(=O)(=O)c2cc(Br)cc3CCN(C(=O)C4CC4)c32)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B10 compound treatment 0.193 0.00109 0.03 0.193 -4.38E-4 -0.03 0.0059 0.1406 1987024 ChemDiv2_006016 Cc1noc(C)c1S(=O)(=O)NC2CCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B11 compound treatment 0.193 0.00109 0.03 0.186 -0.00744 -0.43 -0.28 -0.6497 1987025 ChemDiv2_006017 CCOc1ccc(CCNc2cc(C)nc3ncnn23)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B12 compound treatment 0.176 -0.0159 -0.49 0.19 -0.00344 -0.2 -0.4863 -0.9211 1987026 ChemDiv2_006018 Cc1ccc(o1)c2nc3ncccn3c2NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B13 compound treatment 0.2 0.00809 0.25 0.202 0.00856 0.49 0.5257 0.9495 1987027 ChemDiv2_006019 COc1cc(OC)c(Nc2nc3ccccc3n4cnnc24)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B14 compound treatment 0.201 0.00909 0.28 0.202 0.00856 0.49 0.5475 0.9636 1987028 ChemDiv2_006020 COC(=O)c1nnn(CC(=O)N(c2ccccc2)c3ccccc3)c1C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B15 compound treatment 0.194 0.00209 0.06 0.195 0.00156 0.09 0.1093 0.9863 1987029 ChemDiv2_006021 COc1cccc(CNc2nc3ccc(C)cc3n4cnnc24)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B16 compound treatment 0.194 0.00209 0.06 0.192 -0.00144 -0.08 -0.0132 -0.1254 1987030 ChemDiv2_006022 Cc1ccc2ncc3c(n[nH]c3c2c1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B17 compound treatment 0.201 0.00909 0.28 0.192 -0.00144 -0.08 0.139 0.4766 1987031 ChemDiv2_006023 O=C(CCc1nc2ccccc2[nH]1)Nc3ccc4OCCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B18 compound treatment 0.199 0.00709 0.22 0.197 0.00356 0.21 0.2998 0.9996 1987032 ChemDiv2_006024 CN(C(=O)Cn1cccc1C2=NC(CO2)c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B19 compound treatment 0.23 0.0381 1.17 0.224 0.0306 1.77 2.0767 0.9802 1987033 ChemDiv2_006025 Clc1ccc(Cc2nnc(o2)C(=O)NCc3ccc4OCOc4c3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B20 compound treatment 0.19 -0.00191 -0.06 0.187 -0.00644 -0.37 -0.3044 -0.8086 1987034 ChemDiv2_006026 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)Nc3nccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B21 compound treatment 0.21 0.0181 0.56 0.206 0.0126 0.73 0.9066 0.9914 1987035 ChemDiv2_006027 Cc1ccc(CNC(=O)c2nnc(Cc3ccc(F)cc3)o2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B22 compound treatment 0.186 -0.00591 -0.18 0.191 -0.00244 -0.14 -0.228 -0.9921 1987036 ChemDiv2_006028 Cc1ccc2cc3cc(oc3nc2c1)C(=O)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B23 mock treatment 0.19 -0.00191 -0.06 0.192 -0.00144 -0.08 -0.1002 -0.9855 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 B24 mock treatment 0.19 -0.00191 -0.06 0.219 0.0256 1.48 1.0026 0.6785 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C01 compound treatment 0.177 -0.0149 -0.46 0.173 -0.0204 -1.18 -1.1589 -0.9151 1987037 ChemDiv2_006029 Cc1cc(nc2ccc(NC(=O)CCC(=O)NCc3ccco3)cc12)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C02 compound treatment 0.188 -0.00391 -0.12 0.187 -0.00644 -0.37 -0.3479 -0.8903 1987038 ChemDiv2_006030 CCN(C(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c3ccccc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C03 compound treatment 0.182 -0.00991 -0.3 0.178 -0.0154 -0.89 -0.8459 -0.8978 1987039 ChemDiv2_006031 CCN(CC)C(=O)C1C2N(CCc3ccccc23)C(=O)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C04 compound treatment 0.185 -0.00691 -0.21 0.186 -0.00744 -0.43 -0.454 -0.9473 1987040 ChemDiv2_006032 Clc1ccc(Cn2c(=O)n(CCCC(=O)NC3CCCC3)c(=O)c4ccccc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C05 compound treatment 0.188 -0.00391 -0.12 0.178 -0.0154 -0.89 -0.7154 -0.7952 1987041 ChemDiv2_006033 CC1CCCCN1C(=O)Cn2c(=O)n(CCCC(=O)NCc3ccc(C)cc3)c(=O)c4sccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C06 compound treatment 0.182 -0.00991 -0.3 0.176 -0.0174 -1.01 -0.9276 -0.8816 1987042 ChemDiv2_006034 Cc1cc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c4ccccc24)[nH]n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C07 compound treatment 0.179 -0.0129 -0.4 0.181 -0.0124 -0.72 -0.7886 -0.9609 1987043 ChemDiv2_006035 O=C(Cn1c(=O)n(CC(=O)Nc2ccccc2)c3ccsc3c1=O)NCCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C08 compound treatment 0.196 0.00409 0.13 0.189 -0.00444 -0.26 -0.0922 -0.3229 1987044 ChemDiv2_006036 COc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c4ccccc24)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C09 compound treatment 0.182 -0.00991 -0.3 0.184 -0.00944 -0.55 -0.6009 -0.9622 1987045 ChemDiv2_006037 CCCCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C10 compound treatment 0.18 -0.0119 -0.37 0.18 -0.0134 -0.78 -0.8077 -0.9412 1370963 ChemDiv2_006038 CCOc1ccc(Cc2nnc(N)s2)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C11 compound treatment 0.177 -0.0149 -0.46 0.179 -0.0144 -0.83 -0.9138 -0.9603 1987046 ChemDiv2_006039 CC1(CCC(=O)N1CCc2ccc(Cl)cc2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C12 compound treatment 0.138 -0.0539 -1.66 0.14 -0.0534 -3.09 -3.3548 -0.9575 1987047 ChemDiv2_006040 Fc1ccc(cc1)N2COc3cc4OCOc4cc3C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C13 compound treatment 0.18 -0.0119 -0.37 0.179 -0.0144 -0.83 -0.8486 -0.9317 1276472 ChemDiv2_006041 Clc1ccc(cc1)S(=O)(=O)C2(CC2)C(=O)Nc3nccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C14 compound treatment 0.181 -0.0109 -0.34 0.179 -0.0144 -0.83 -0.8268 -0.9199 1987048 ChemDiv2_006042 Brc1cccc(c1)C2CC(=O)NC3=C2C(=O)CCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C15 compound treatment 0.19 -0.00191 -0.06 0.186 -0.00744 -0.43 -0.3452 -0.7962 1987049 ChemDiv2_006043 CCC(C)NC(=O)C1N(C(C)CCc2ccccc2)C(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C16 compound treatment 0.182 -0.00991 -0.3 0.194 5.62E-4 0.03 -0.1925 -0.6281 1987050 ChemDiv2_006044 COc1ccc(cc1OC)C2CC(=O)C3=C(C2)NC(=O)CC3c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C17 compound treatment 0.178 -0.0139 -0.43 0.184 -0.00944 -0.55 -0.6879 -0.9928 1987051 ChemDiv2_006045 CC1CCCCN1C(=O)Cn2c(=O)n(c3ccccc3)c(=O)c4c5CCCc5sc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C18 compound treatment 0.178 -0.0139 -0.43 0.178 -0.0154 -0.89 -0.9329 -0.9434 1987052 ChemDiv2_006046 COCCn1c(SCC(=O)N2CCCc3ccccc23)nc4CC(C)Sc4c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C19 compound treatment 0.179 -0.0129 -0.4 0.18 -0.0134 -0.78 -0.8295 -0.9515 1987053 ChemDiv2_006047 CCC(C)NC(=O)C1CCN(CC1)S(=O)(=O)c2cccc3nonc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C20 compound treatment 0.158 -0.0339 -1.04 0.165 -0.0284 -1.64 -1.8988 -0.976 1987054 ChemDiv2_006048 CCCOc1ccc2oc(=O)c3N(CCCc3c2c1)C(=O)CN(C)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C21 compound treatment 0.183 -0.00891 -0.27 0.176 -0.0174 -1.01 -0.9059 -0.8679 1987055 ChemDiv2_006049 Fc1ccc(CNC(=O)CCCn2c(=O)n(Cc3ccc(F)cc3)c4ccccc4c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C22 compound treatment 0.199 0.00709 0.22 0.203 0.00956 0.55 0.5448 0.9174 1987056 ChemDiv2_006050 CCCCN(CC)C(=O)Cc1c([nH]c2ccc(Cl)cc12)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C23 mock treatment 0.175 -0.0169 -0.52 0.178 -0.0154 -0.89 -0.9982 -0.967 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 C24 mock treatment 0.206 0.0141 0.43 0.21 0.0166 0.96 0.9829 0.9359 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D01 compound treatment 0.201 0.00909 0.28 0.195 0.00156 0.09 0.2616 0.8901 1987057 ChemDiv2_006051 CCN(Cc1ccccc1)C(=O)CCc2nc(no2)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D02 compound treatment 0.191 -9.06E-4 -0.03 0.185 -0.00844 -0.49 -0.3643 -0.7463 1987058 ChemDiv2_006052 CC1=Nc2cc(ccc2Sc3ccccc13)C(=O)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D03 compound treatment 0.185 -0.00691 -0.21 0.189 -0.00444 -0.26 -0.3314 -0.9956 1987059 ChemDiv2_006053 COc1ccc2nc(NC(=O)CCc3nc(no3)c4ccccc4F)sc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D04 compound treatment 0.191 -9.06E-4 -0.03 0.183 -0.0104 -0.6 -0.446 -0.739 1987060 ChemDiv2_006054 COc1ccccc1NC(=O)C2=C(C)Nc3nc(SC)nn3C2C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D05 compound treatment 0.179 -0.0129 -0.4 0.183 -0.0104 -0.6 -0.707 -0.9794 1987061 ChemDiv2_006055 COc1ccc(Br)cc1CNC(=O)CCc2nc(no2)c3ccccc3F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D06 compound treatment 0.188 -0.00391 -0.12 0.181 -0.0124 -0.72 -0.5929 -0.8141 1987062 ChemDiv2_006056 Cn1cc(CC(=O)NCC2CCCO2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D07 compound treatment 0.198 0.00609 0.19 0.186 -0.00744 -0.43 -0.1712 -0.3654 1987063 ChemDiv2_006057 COc1cccc(C(N2CCCC(C)C2)c3c(O)[nH]c(=O)[nH]c3=O)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D08 compound treatment 0.191 -9.06E-4 -0.03 0.191 -0.00244 -0.14 -0.1193 -0.831 1987064 ChemDiv2_006058 COCCn1c(=NC(=O)CSCC(=O)N2CCc3ccccc23)sc4cc(OC)ccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D09 compound treatment 0.187 -0.00491 -0.15 0.189 -0.00444 -0.26 -0.2879 -0.9681 1987065 ChemDiv2_006059 COc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3CCN(C(=O)C4CC4)c32)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D10 compound treatment 0.183 -0.00891 -0.27 0.186 -0.00744 -0.43 -0.4974 -0.9764 1987066 ChemDiv2_006060 Cc1noc(C)c1S(=O)(=O)NCc2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D11 compound treatment 0.188 -0.00391 -0.12 0.188 -0.00544 -0.31 -0.307 -0.9131 1987067 ChemDiv2_006061 Cc1cc(N2CC(=O)N(CCc3ccccc3)C(=O)C2)n4ncnc4n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D12 compound treatment 0.152 -0.0399 -1.23 0.159 -0.0344 -1.99 -2.2743 -0.9731 1987068 ChemDiv2_006062 COc1cc(ccc1O)c2nc3ncccn3c2Nc4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D13 compound treatment 0.209 0.0171 0.53 0.221 0.0276 1.59 1.4974 0.8932 1987069 ChemDiv2_006063 COc1ccc(OC)c(Nc2nc3ccccc3n4cnnc24)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D14 compound treatment 0.188 -0.00391 -0.12 0.193 -4.38E-4 -0.03 -0.1028 -0.8375 1987070 ChemDiv2_006064 COC(=O)c1nnn(CC(=O)Nc2ccc3OCOc3c2)c1C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D15 compound treatment 0.181 -0.0109 -0.34 0.175 -0.0184 -1.06 -0.9902 -0.8869 1987071 ChemDiv2_006065 CCN(CC)S(=O)(=O)c1ccc(Nc2nc3ccc(Cl)cc3n4cnnc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D16 compound treatment 0.184 -0.00791 -0.24 0.182 -0.0114 -0.66 -0.6391 -0.9078 1987072 ChemDiv2_006066 COc1ccc(cc1)c2n[nH]c3c2cnc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D17 compound treatment 0.185 -0.00691 -0.21 0.191 -0.00244 -0.14 -0.2497 -0.9801 1987073 ChemDiv2_006067 O=C(CCc1nc2ccccc2[nH]1)NCc3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D18 compound treatment 0.183 -0.00891 -0.27 0.184 -0.00944 -0.55 -0.5791 -0.9493 1987074 ChemDiv2_006068 CCC(=O)N1C(C)Cc2cc(ccc12)S(=O)(=O)CCC(=O)N3CCn4c3nc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D19 compound treatment 0.191 -9.06E-4 -0.03 0.192 -0.00144 -0.08 -0.0784 -0.8954 1987075 ChemDiv2_006069 CC1CCCCC1NC(=O)c2nnc(Cc3ccc(Cl)cc3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D20 compound treatment 0.191 -9.06E-4 -0.03 0.19 -0.00344 -0.2 -0.1601 -0.7985 1987076 ChemDiv2_006070 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)Nc3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D21 compound treatment 0.179 -0.0129 -0.4 0.184 -0.00944 -0.55 -0.6661 -0.9879 1987077 ChemDiv2_006071 Fc1ccc(Cc2nnc(o2)C(=O)NC3CCCC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D22 compound treatment 0.181 -0.0109 -0.34 0.183 -0.0104 -0.6 -0.6635 -0.9617 1987078 ChemDiv2_006072 CC1CCCCN1C(=O)c2cc3cc4ccc(C)cc4nc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D23 mock treatment 0.182 -0.00991 -0.3 0.184 -0.00944 -0.55 -0.6009 -0.9622 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 D24 mock treatment 0.187 -0.00491 -0.15 0.194 5.62E-4 0.03 -0.0837 -0.5424 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E01 compound treatment 0.185 -0.00691 -0.21 0.17 -0.0234 -1.35 -1.1074 -0.8082 1987079 ChemDiv2_006073 COc1ccc(cc1OC)C2CC(=O)C3=C(C2)NC(=C(C3c4ccccc4)C(=O)Nc5ccc(C)cc5)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E02 compound treatment 0.193 0.00109 0.03 0.19 -0.00344 -0.2 -0.1166 -0.5791 1987080 ChemDiv2_006074 CC1CC(C)CN(C1)C(=O)Cn2c(=O)n(Cc3ccc(cc3)C(=O)NCc4ccco4)c(=O)c5ccccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E03 compound treatment 0.191 -9.06E-4 -0.03 0.189 -0.00444 -0.26 -0.2009 -0.7794 1987081 ChemDiv2_006075 COc1cccc(c1)n2c(=O)n(CC(=O)NCC3CCCO3)c4ccsc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E04 compound treatment 0.195 0.00309 0.1 0.186 -0.00744 -0.43 -0.2365 -0.5375 1987082 ChemDiv2_006076 O=C(CCCn1c(=O)n(CC(=O)c2ccccc2)c3ccccc3c1=O)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E05 compound treatment 0.2 0.00809 0.25 0.21 0.0166 0.96 0.8525 0.8624 1987083 ChemDiv2_006077 O=C(CCCn1c(=O)n(CC(=O)c2ccccc2)c3ccsc3c1=O)NCc4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E06 compound treatment 0.187 -0.00491 -0.15 0.183 -0.0104 -0.6 -0.533 -0.8576 1987084 ChemDiv2_006078 O=C(Cn1c(=O)n(CC2CCCO2)c(=O)c3ccccc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E07 compound treatment 0.214 0.0221 0.68 0.201 0.00756 0.44 0.7893 0.9772 1987085 ChemDiv2_006079 Fc1ccccc1Cn2c(=O)n(c3ccc(CC(=O)NCc4ccco4)cc3)c(=O)c5sccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E08 compound treatment 0.193 0.00109 0.03 0.199 0.00556 0.32 0.251 0.7769 1987086 ChemDiv2_006080 CC1CCCCN1C(=O)Cn2c(=O)n(CCCS(=O)(=O)C3CCCCC3)c(=O)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E09 compound treatment 0.188 -0.00391 -0.12 0.189 -0.00444 -0.26 -0.2662 -0.9404 1987087 ChemDiv2_006081 CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E10 compound treatment 0.198 0.00609 0.19 0.195 0.00156 0.09 0.1963 0.9439 1987088 ChemDiv2_006082 Nc1nnc(CCCN2C(=O)c3ccccc3C2=O)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E11 compound treatment 0.188 -0.00391 -0.12 0.183 -0.0104 -0.6 -0.5112 -0.8317 1987089 ChemDiv2_006083 CC1(CCC(=O)N1CCC2=CCCCC2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E12 compound treatment 0.18 -0.0119 -0.37 0.191 -0.00244 -0.14 -0.3585 -0.9138 1987090 ChemDiv2_006084 COC(=O)C1C(C)Cc2[nH]c(C(=O)OC)c(C)c2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E13 compound treatment 0.188 -0.00391 -0.12 0.187 -0.00644 -0.37 -0.3479 -0.8903 1987091 ChemDiv2_006085 Clc1ccc(cc1)S(=O)(=O)C2(CC2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E14 compound treatment 0.183 -0.00891 -0.27 0.181 -0.0124 -0.72 -0.7017 -0.9126 1987092 ChemDiv2_006086 Cc1ccccc1C2CC(=O)NC3=C2C(=O)CCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E15 compound treatment 0.197 0.00509 0.16 0.198 0.00456 0.26 0.2971 0.9691 1987093 ChemDiv2_006087 O=C(NCCc1ccccc1)C2N(C3CCCCCC3)C(=O)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E16 compound treatment 0.188 -0.00391 -0.12 0.185 -0.00844 -0.49 -0.4296 -0.8558 1987094 ChemDiv2_006088 O=C1CC(C2=C(CC(CC2=O)c3cccs3)N1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E17 compound treatment 0.186 -0.00591 -0.18 0.188 -0.00544 -0.31 -0.3505 -0.9661 1987095 ChemDiv2_006089 CN(C(=O)Cn1c(=O)n(c2ccccc2)c(=O)c3c4CCCc4sc13)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E18 compound treatment 0.185 -0.00691 -0.21 0.186 -0.00744 -0.43 -0.454 -0.9473 1987096 ChemDiv2_006090 COCCn1c(SCC(=O)N)nc2CC(C)Sc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E19 compound treatment 0.229 0.0371 1.14 0.232 0.0386 2.23 2.3816 0.9517 1987097 ChemDiv2_006091 COc1ccccc1CNC(=O)C2CCN(CC2)S(=O)(=O)c3cccc4nonc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E20 compound treatment 0.182 -0.00991 -0.3 0.183 -0.0104 -0.6 -0.6417 -0.95 1692093 ChemDiv2_006092 NC(=O)c1cccc(n1)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E21 compound treatment 0.187 -0.00491 -0.15 0.183 -0.0104 -0.6 -0.533 -0.8576 1987098 ChemDiv2_006093 COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c4ccccc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E22 compound treatment 0.241 0.0491 1.51 0.233 0.0396 2.29 2.6834 0.9798 1987099 ChemDiv2_006094 CC1CN(CCN1c2cccc(C)c2)C(=O)Cc3c([nH]c4ccc(Cl)cc34)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E23 mock treatment 0.184 -0.00791 -0.24 0.184 -0.00944 -0.55 -0.5574 -0.9338 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 E24 mock treatment 0.189 -0.00291 -0.09 0.195 0.00156 0.09 6.0E-4 0.0048 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F01 compound treatment 0.196 0.00409 0.13 0.203 0.00956 0.55 0.4796 0.8466 1987100 ChemDiv2_006095 CN(C(=O)CCc1nc(no1)c2ccc(C)cc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F02 compound treatment 0.192 9.38E-5 0.0 0.191 -0.00244 -0.14 -0.0975 -0.6925 1987101 ChemDiv2_006096 CC1=Nc2cc(ccc2Sc3ccccc13)C(=O)NCC4CCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F03 compound treatment 0.197 0.00509 0.16 0.195 0.00156 0.09 0.1746 0.9657 1987102 ChemDiv2_006097 Fc1ccccc1c2noc(CCC(=O)NC3CCCCC3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F04 compound treatment 0.191 -9.06E-4 -0.03 0.188 -0.00544 -0.31 -0.2418 -0.7668 1987103 ChemDiv2_006098 Cc1cc(NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCC3)nc4c5ccccc5oc(=O)c14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F05 compound treatment 0.184 -0.00791 -0.24 0.186 -0.00744 -0.43 -0.4757 -0.9637 1987104 ChemDiv2_006099 Fc1ccccc1c2noc(CCC(=O)NCCN3CCc4ccccc4C3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F06 compound treatment 0.194 0.00209 0.06 0.189 -0.00444 -0.26 -0.1357 -0.5135 1987105 ChemDiv2_006100 Cn1cc(CC(=O)NCCN2CCOCC2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F07 compound treatment 0.193 0.00109 0.03 0.19 -0.00344 -0.2 -0.1166 -0.5791 1987106 ChemDiv2_006101 COc1ccc(C(N(Cc2ccccc2)C(C)C)c3c(O)[nH]c(=O)[nH]c3=O)c(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F08 compound treatment 0.19 -0.00191 -0.06 0.189 -0.00444 -0.26 -0.2227 -0.847 1987107 ChemDiv2_006102 Cn1c(=NC(=O)CSCC(=O)N2CCCC2)sc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F09 compound treatment 0.189 -0.00291 -0.09 0.187 -0.00644 -0.37 -0.3261 -0.8528 1987108 ChemDiv2_006103 Brc1cc2CCN(C(=O)C3CC3)c2c(c1)S(=O)(=O)CCC(=O)N4CCCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F10 compound treatment 0.207 0.0151 0.46 0.203 0.00956 0.55 0.7188 0.9963 1987109 ChemDiv2_006104 Cc1noc(C)c1S(=O)(=O)N(c2ccc(Br)cc2F)S(=O)(=O)c3c(C)noc3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F11 compound treatment 0.184 -0.00791 -0.24 0.186 -0.00744 -0.43 -0.4757 -0.9637 1987110 ChemDiv2_006105 COc1ccc(OC)c(Nc2cc(C)nc3nc(C)nn23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F12 compound treatment 0.174 -0.0179 -0.55 0.177 -0.0164 -0.95 -1.0607 -0.9664 1987111 ChemDiv2_006106 COc1ccc(Nc2c(nc3ncccn23)c4ccc(O)c(OC)c4)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F13 compound treatment 0.189 -0.00291 -0.09 0.191 -0.00244 -0.14 -0.1628 -0.976 1987112 ChemDiv2_006107 COc1cccc(CNC(=O)c2cc(n[nH]2)C(C)C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F14 compound treatment 0.192 9.38E-5 0.0 0.195 0.00156 0.09 0.0659 0.7293 1987113 ChemDiv2_006108 CCOC(=O)c1nnn(CC(=O)Nc2ccc(C)cc2Cl)c1C(=O)OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F15 compound treatment 0.191 -9.06E-4 -0.03 0.187 -0.00644 -0.37 -0.2826 -0.758 1987114 ChemDiv2_006109 O=C(CCc1nc2ccccc2[nH]1)NCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F16 compound treatment 0.19 -0.00191 -0.06 0.189 -0.00444 -0.26 -0.2227 -0.847 1987115 ChemDiv2_006110 CC(C)CCn1cccc1C2=NC(C)(C)CO2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F17 compound treatment 0.188 -0.00391 -0.12 0.185 -0.00844 -0.49 -0.4296 -0.8558 1711491 ChemDiv2_006111 CCOC(=O)c1c[nH]c2ncnn2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F18 compound treatment 0.196 0.00409 0.13 0.193 -4.38E-4 -0.03 0.0712 0.5541 1987116 ChemDiv2_006112 CC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)Nc3ccc(C)cn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F19 compound treatment 0.187 -0.00491 -0.15 0.191 -0.00244 -0.14 -0.2062 -0.9994 1987117 ChemDiv2_006113 Clc1ccc(Cc2nnc(o2)C(=O)N3CCOCC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F20 compound treatment 0.193 0.00109 0.03 0.19 -0.00344 -0.2 -0.1166 -0.5791 1987118 ChemDiv2_006114 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)NC3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F21 compound treatment 0.18 -0.0119 -0.37 0.187 -0.00644 -0.37 -0.5218 -1.0 1987119 ChemDiv2_006115 Cc1nnc2c(nc3ccccc3n12)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F22 compound treatment 0.182 -0.00991 -0.3 0.184 -0.00944 -0.55 -0.6009 -0.9622 1987120 ChemDiv2_006116 Cc1ccc2cc3cc(oc3nc2c1)C(=O)NC4CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F23 mock treatment 0.187 -0.00491 -0.15 0.193 -4.38E-4 -0.03 -0.1246 -0.8142 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 F24 mock treatment 0.19 -0.00191 -0.06 0.192 -0.00144 -0.08 -0.1002 -0.9855 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G01 compound treatment 0.185 -0.00691 -0.21 0.19 -0.00344 -0.2 -0.2906 -0.9994 1987121 ChemDiv2_006117 Cc1ccc(cc1)c2nc3[nH]cnn3c2Nc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G02 compound treatment 0.184 -0.00791 -0.24 0.188 -0.00544 -0.31 -0.394 -0.992 1987122 ChemDiv2_006118 Fc1cccc(Cn2c(=O)n(C3CCCC3)c(=O)c4ccccc24)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G03 compound treatment 0.178 -0.0139 -0.43 0.179 -0.0144 -0.83 -0.8921 -0.9519 1987123 ChemDiv2_006119 CCOc1ccc(cc1)n2c(=O)n(CC(=O)Nc3ccccc3C(=O)OC)c4ccsc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G04 compound treatment 0.197 0.00509 0.16 0.197 0.00356 0.21 0.2563 0.9909 1987124 ChemDiv2_006120 CCc1ccccc1NC(=O)Cn2c(=O)n(Cc3ccc4OCOc4c3)c(=O)c5ccccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G05 compound treatment 0.181 -0.0109 -0.34 0.183 -0.0104 -0.6 -0.6635 -0.9617 1987125 ChemDiv2_006121 CC1CC(C)CN(C1)C(=O)Cn2c(=O)n(CCCC(=O)NCc3ccc4OCOc4c3)c(=O)c5sccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G06 compound treatment 0.174 -0.0179 -0.55 0.176 -0.0174 -1.01 -1.1016 -0.9597 1987126 ChemDiv2_006122 Clc1ccc2c(=O)n(CCCC(=O)NCCN3CCN(CC3)c4ccccc4)c(=O)[nH]c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G07 compound treatment 0.261 0.0691 2.12 0.247 0.0536 3.09 3.6902 0.9832 1987127 ChemDiv2_006123 Fc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(cc3)C(=O)NCc4ccco4)c(=O)c5sccc25)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G08 compound treatment 0.15 -0.0419 -1.29 0.157 -0.0364 -2.1 -2.3995 -0.9723 1987128 ChemDiv2_006124 O=C(Cn1c(=O)n(CCCS(=O)(=O)C2CCCCC2)c(=O)c3ccccc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G09 compound treatment 0.184 -0.00791 -0.24 0.181 -0.0124 -0.72 -0.6799 -0.8965 1987129 ChemDiv2_006125 COC(=O)CSc1nnc(CNC(=O)c2cccs2)n1c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G10 compound treatment 0.182 -0.00991 -0.3 0.185 -0.00844 -0.49 -0.56 -0.9744 1987130 ChemDiv2_006126 CC(C)NC(=O)C1C(N(C)C(=O)c2ccccc12)c3cn(C)c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G11 compound treatment 0.188 -0.00391 -0.12 0.185 -0.00844 -0.49 -0.4296 -0.8558 1987131 ChemDiv2_006127 COc1ccc(CCN2C(=O)CCC2(C)C(=O)NCc3cccnc3)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G12 compound treatment 0.112 -0.0799 -2.46 0.115 -0.0784 -4.53 -4.9413 -0.9587 1987132 ChemDiv2_006128 Clc1ccc(CCN2COc3cc4OCOc4cc3C2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G13 compound treatment 0.188 -0.00391 -0.12 0.184 -0.00944 -0.55 -0.4704 -0.8427 1276908 ChemDiv2_006129 Clc1ccc(cc1)S(=O)(=O)C2(CC2)C(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G14 compound treatment 0.215 0.0231 0.71 0.208 0.0146 0.84 1.097 0.9965 1987133 ChemDiv2_006130 CCOC(=O)c1[nH]c2CC(CC(=O)c2c1c3ccccc3)c4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G15 compound treatment 0.188 -0.00391 -0.12 0.187 -0.00644 -0.37 -0.3479 -0.8903 1987134 ChemDiv2_006131 O=C(NCCc1ccccc1)C2N(C3CC3)C(=O)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G16 compound treatment 0.185 -0.00691 -0.21 0.186 -0.00744 -0.43 -0.454 -0.9473 1987135 ChemDiv2_006132 O=C1CC(C2=C(CCCC2=O)N1)c3cccc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G17 compound treatment 0.177 -0.0149 -0.46 0.207 0.0136 0.78 0.2298 0.2531 1987136 ChemDiv2_006133 Cc1ccc(cc1C)n2c(=O)n(CC(=O)N)c3sc4CCCCCc4c3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G18 compound treatment 0.19 -0.00191 -0.06 0.185 -0.00844 -0.49 -0.3861 -0.7865 1987137 ChemDiv2_006134 CC1Cc2nc(SCC(=O)N3CCCCC3)n(Cc4ccccc4)c(=O)c2S1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G19 compound treatment 0.187 -0.00491 -0.15 0.189 -0.00444 -0.26 -0.2879 -0.9681 1987138 ChemDiv2_006135 CCOc1ccc(OCC)c(NC(=O)C2CCCN(C2)S(=O)(=O)c3cccs3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G20 compound treatment 0.18 -0.0119 -0.37 0.183 -0.0104 -0.6 -0.6852 -0.9714 1987139 ChemDiv2_006136 CC1Cc2cc(Br)cc(c2N1C(=O)C)S(=O)(=O)CCC(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G21 compound treatment 0.186 -0.00591 -0.18 0.185 -0.00844 -0.49 -0.473 -0.9095 1987140 ChemDiv2_006137 CCOC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G22 compound treatment 0.182 -0.00991 -0.3 0.184 -0.00944 -0.55 -0.6009 -0.9622 1987141 ChemDiv2_006138 CC1CCCCN1C(=O)CCc2nc(no2)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G23 mock treatment 0.187 -0.00491 -0.15 0.186 -0.00744 -0.43 -0.4105 -0.9015 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 G24 mock treatment 0.195 0.00309 0.1 0.2 0.00656 0.38 0.3353 0.858 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H01 compound treatment 0.197 0.00509 0.16 0.203 0.00956 0.55 0.5013 0.8732 1987142 ChemDiv2_006139 CCOC(=O)N1CCC(CC1)NC(=O)CCc2nc(no2)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H02 compound treatment 0.185 -0.00691 -0.21 0.194 5.62E-4 0.03 -0.1272 -0.5921 1987143 ChemDiv2_006140 CC1=Nc2cc(ccc2Sc3ccccc13)C(=O)N4CCCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H03 compound treatment 0.19 -0.00191 -0.06 0.184 -0.00944 -0.55 -0.4269 -0.7787 1987144 ChemDiv2_006141 COc1ccc(NC(=O)CCc2nc(no2)c3ccccc3F)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H04 compound treatment 0.212 0.0201 0.62 0.201 0.00756 0.44 0.7458 0.9856 1987145 ChemDiv2_006142 COc1ccc(cc1)c2noc(CCC(=O)NC3CCCCC3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H05 compound treatment 0.191 -9.06E-4 -0.03 0.201 0.00756 0.44 0.2892 0.6606 1987146 ChemDiv2_006143 Cc1ccc(NC(=O)c2c(C)nc3sc(C(=O)NC4CCCC4)c(N)c3c2c5cccnc5)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H06 compound treatment 0.181 -0.0109 -0.34 0.187 -0.00644 -0.37 -0.5001 -0.9987 1987147 ChemDiv2_006144 Cn1cc(CC(=O)NCc2ccccn2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H07 compound treatment 0.197 0.00509 0.16 0.192 -0.00144 -0.08 0.0521 0.2936 1987148 ChemDiv2_006145 CN(Cc1ccccc1)C(c2ccc(F)cc2)c3c(O)[nH]c(=O)[nH]c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H08 compound treatment 0.192 9.38E-5 0.0 0.186 -0.00744 -0.43 -0.3017 -0.7023 1987149 ChemDiv2_006146 O=C(Nc1nccs1)C2CCN(CC2)S(=O)(=O)c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H09 compound treatment 0.187 -0.00491 -0.15 0.191 -0.00244 -0.14 -0.2062 -0.9994 1987150 ChemDiv2_006147 Fc1ccc(CNC(=O)CCS(=O)(=O)c2cc(Br)cc3CCN(C(=O)C4CC4)c32)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H10 compound treatment 0.187 -0.00491 -0.15 0.19 -0.00344 -0.2 -0.2471 -0.9908 1987151 ChemDiv2_006148 CN(c1cccc(C)c1)S(=O)(=O)c2c(C)noc2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H11 compound treatment 0.192 9.38E-5 0.0 0.185 -0.00844 -0.49 -0.3426 -0.7029 1987152 ChemDiv2_006149 CN(c1cccc(C)c1)c2cc(C)nc3nc(C)nn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H12 compound treatment 0.187 -0.00491 -0.15 0.184 -0.00944 -0.55 -0.4921 -0.8701 1987153 ChemDiv2_006150 COc1ccc(Nc2c(nc3ncccn23)c4ccc(C)o4)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H13 compound treatment 0.228 0.0361 1.11 0.226 0.0326 1.88 2.1148 0.9684 1987154 ChemDiv2_006151 Cc1cc(C)n(n1)c2nc3cc(C)ccc3nc2Nc4ccc5[nH]c(=O)[nH]c5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H14 compound treatment 0.192 9.38E-5 0.0 0.192 -0.00144 -0.08 -0.0567 -0.6821 1987155 ChemDiv2_006152 COc1cc(OC)c(NC(=O)Cn2nnc(C(=O)O)c2C(=O)O)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H15 compound treatment 0.185 -0.00691 -0.21 0.189 -0.00444 -0.26 -0.3314 -0.9956 1987156 ChemDiv2_006153 Fc1ccc(CNC(=O)CCc2nc3ccccc3[nH]2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H16 compound treatment 0.188 -0.00391 -0.12 0.189 -0.00444 -0.26 -0.2662 -0.9404 1987157 ChemDiv2_006154 CCC1COC(=N1)c2cccn2Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H17 compound treatment 0.184 -0.00791 -0.24 0.19 -0.00344 -0.2 -0.3123 -0.9949 1987158 ChemDiv2_006155 O=C(c1ccccc1)c2ccc3nc(N4CCCCC4)c5nncn5c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H18 compound treatment 0.185 -0.00691 -0.21 0.193 -4.38E-4 -0.03 -0.1681 -0.7857 1987159 ChemDiv2_006156 COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3N(CCc3c2)C(=O)C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H19 compound treatment 0.184 -0.00791 -0.24 0.189 -0.00444 -0.26 -0.3532 -0.9997 1987160 ChemDiv2_006157 Clc1cnn(c2nc3ccccc3o2)c(=O)c1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H20 compound treatment 0.189 -0.00291 -0.09 0.187 -0.00644 -0.37 -0.3261 -0.8528 1987161 ChemDiv2_006158 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)Nc3ccc4OCCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H21 compound treatment 0.18 -0.0119 -0.37 0.18 -0.0134 -0.78 -0.8077 -0.9412 1987162 ChemDiv2_006159 CC(C)NC(=O)c1cc2cc3ccc(C)cc3nc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H22 compound treatment 0.181 -0.0109 -0.34 0.182 -0.0114 -0.66 -0.7043 -0.9506 1987163 ChemDiv2_006160 Cc1ccc2cc3cc(oc3nc2c1)C(=O)NCCCN4CCc5ccccc5C4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H23 mock treatment 0.182 -0.00991 -0.3 0.177 -0.0164 -0.95 -0.8868 -0.8893 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 H24 mock treatment 0.191 -9.06E-4 -0.03 0.191 -0.00244 -0.14 -0.1193 -0.831 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I01 compound treatment 0.212 0.0201 0.62 0.211 0.0176 1.01 1.1543 0.9718 1987164 ChemDiv2_006161 N(c1c(nc2[nH]cnn12)c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I02 compound treatment 0.196 0.00409 0.13 0.191 -0.00244 -0.14 -0.0105 -0.0557 1987165 ChemDiv2_006162 CCOC(=O)Cn1c(=O)n(C2CCCC2)c(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I03 compound treatment 0.191 -9.06E-4 -0.03 0.19 -0.00344 -0.2 -0.1601 -0.7985 1987166 ChemDiv2_006163 CC1CCCCN1C(=O)Cn2c(=O)n(c3ccc(F)cc3)c(=O)c4sccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I04 compound treatment 0.181 -0.0109 -0.34 0.181 -0.0124 -0.72 -0.7451 -0.9399 1987167 ChemDiv2_006164 CN(Cc1ccccc1)C(=O)CCCn2c(=O)[nH]c3cc(Cl)ccc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I05 compound treatment 0.186 -0.00591 -0.18 0.189 -0.00444 -0.26 -0.3097 -0.9858 1987168 ChemDiv2_006165 CN(C(=O)Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c3sccc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I06 compound treatment 0.192 9.38E-5 0.0 0.191 -0.00244 -0.14 -0.0975 -0.6925 1987169 ChemDiv2_006166 CC1CCCCN1C(=O)Cn2c(=O)n(CC3CCC(CC3)C(=O)NC4CCCC4)c(=O)c5ccccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I07 compound treatment 0.244 0.0521 1.6 0.218 0.0246 1.42 2.1361 0.9982 1987170 ChemDiv2_006167 O=C(CCCn1c(=O)n(Cc2ccccc2)c3ccsc3c1=O)NCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I08 compound treatment 0.202 0.0101 0.31 0.192 -0.00144 -0.08 0.1608 0.5004 1987171 ChemDiv2_006168 C=CCn1c(=O)n(Cc2ccccc2)c3cc(ccc3c1=O)C(=O)NCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I09 compound treatment 0.234 0.0421 1.29 0.209 0.0156 0.9 1.551 0.9841 1987172 ChemDiv2_006169 C(N1CCc2ccccc12)c3cn4c(nnc4s3)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I10 compound treatment 0.194 0.00209 0.06 0.199 0.00556 0.32 0.2727 0.8323 1987173 ChemDiv2_006170 CN1C(C(C(=O)Nc2ccccn2)c3ccccc3C1=O)c4c[nH]c5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I11 compound treatment 0.192 9.38E-5 0.0 0.197 0.00356 0.21 0.1475 0.7169 1987174 ChemDiv2_006171 CN(Cc1ccccc1)C(=O)C2(CC2)S(=O)(=O)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I12 compound treatment 0.192 9.38E-5 0.0 0.192 -0.00144 -0.08 -0.0567 -0.6821 1987175 ChemDiv2_006172 O=C1CC(c2ccccc2)c3cc4OCOc4cc3N1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I13 compound treatment 0.174 -0.0179 -0.55 0.178 -0.0154 -0.89 -1.0199 -0.9732 1987176 ChemDiv2_006173 CCOc1ccc(OCC)c(NC(=O)C2(CC2)S(=O)(=O)c3ccc(Cl)cc3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I14 compound treatment 0.258 0.0661 2.03 0.25 0.0566 3.27 3.7475 0.9739 1987177 ChemDiv2_006174 CCC(C)OC(=O)c1[nH]c2CC(CC(=O)c2c1C)c3ccc(cc3)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I15 compound treatment 0.172 -0.0199 -0.61 0.173 -0.0204 -1.18 -1.2676 -0.9533 1987178 ChemDiv2_006175 CCOc1ccccc1CN2C(C(=O)NCCc3ccccc3)c4ccccc4C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I16 compound treatment 0.193 0.00109 0.03 0.188 -0.00544 -0.31 -0.1983 -0.6278 1987179 ChemDiv2_006176 COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccco3)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I17 compound treatment 0.187 -0.00491 -0.15 0.196 0.00256 0.15 -0.002 -0.0096 1987180 ChemDiv2_006177 CCC(C)NC(=O)Cn1c(=O)n(c2ccccc2)c(=O)c3c4CCCCc4sc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I18 compound treatment 0.189 -0.00291 -0.09 0.187 -0.00644 -0.37 -0.3261 -0.8528 1987181 ChemDiv2_006178 CC1Cc2nc(SCC(=O)N)n(Cc3ccccc3)c(=O)c2S1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I19 compound treatment 0.188 -0.00391 -0.12 0.184 -0.00944 -0.55 -0.4704 -0.8427 1987182 ChemDiv2_006179 Cc1ccc(cc1)n2c(=O)n(CC(=O)NCCc3ccccc3)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I20 compound treatment 0.187 -0.00491 -0.15 0.191 -0.00244 -0.14 -0.2062 -0.9994 1987183 ChemDiv2_006180 CC(=O)N1CCc2cc(Br)cc(c12)S(=O)(=O)CC(=O)Nc3ccccc3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I21 compound treatment 0.187 -0.00491 -0.15 0.19 -0.00344 -0.2 -0.2471 -0.9908 1987184 ChemDiv2_006181 CCN(Cc1ccccc1)C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I22 compound treatment 0.19 -0.00191 -0.06 0.187 -0.00644 -0.37 -0.3044 -0.8086 1987185 ChemDiv2_006182 CC1CCCC(NC(=O)CCc2nc(no2)c3ccc(C)cc3)C1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I23 mock treatment 0.186 -0.00591 -0.18 0.184 -0.00944 -0.55 -0.5139 -0.8944 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 I24 mock treatment 0.196 0.00409 0.13 0.195 0.00156 0.09 0.1528 0.9867 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J01 compound treatment 0.185 -0.00691 -0.21 0.18 -0.0134 -0.78 -0.699 -0.8687 1987186 ChemDiv2_006183 Cc1ccc(cc1)c2noc(CCC(=O)NC3CC3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J02 compound treatment 0.19 -0.00191 -0.06 0.185 -0.00844 -0.49 -0.3861 -0.7865 1987187 ChemDiv2_006184 CC1=Nc2cc(ccc2Sc3ccccc13)C(=O)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J03 compound treatment 0.183 -0.00891 -0.27 0.179 -0.0144 -0.83 -0.7833 -0.8925 1987188 ChemDiv2_006185 Fc1ccccc1c2noc(CCC(=O)N3CCC4(CC3)OCCO4)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J04 compound treatment 0.207 0.0151 0.46 0.183 -0.0104 -0.6 -0.098 -0.1289 1987189 ChemDiv2_006186 COc1ccc(cc1)c2noc(CCC(=O)Nc3ccc4OCCOc4c3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J05 compound treatment 0.191 -9.06E-4 -0.03 0.187 -0.00644 -0.37 -0.2826 -0.758 1987190 ChemDiv2_006187 CC1CCCCN1C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J06 compound treatment 0.192 9.38E-5 0.0 0.186 -0.00744 -0.43 -0.3017 -0.7023 1987191 ChemDiv2_006188 CCN(CC)C(=O)Cc1cn(C)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J07 compound treatment 0.19 -0.00191 -0.06 0.188 -0.00544 -0.31 -0.2635 -0.8249 1987192 ChemDiv2_006189 Oc1[nH]c(=O)[nH]c(=O)c1C(N2CCCC2)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J08 compound treatment 0.191 -9.06E-4 -0.03 0.188 -0.00544 -0.31 -0.2418 -0.7668 1987193 ChemDiv2_006190 Cc1n[nH]c(C)c1S(=O)(=O)Nc2cc(C)cc(C)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J09 compound treatment 0.191 -9.06E-4 -0.03 0.192 -0.00144 -0.08 -0.0784 -0.8954 1987194 ChemDiv2_006191 Cc1cc(Nc2ccc3OCCOc3c2)n4ncnc4n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J10 compound treatment 0.184 -0.00791 -0.24 0.181 -0.0124 -0.72 -0.6799 -0.8965 1987195 ChemDiv2_006192 CC1CCCN(CCCNS(=O)(=O)c2c(C)noc2C)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J11 compound treatment 0.187 -0.00491 -0.15 0.187 -0.00644 -0.37 -0.3696 -0.9211 1987196 ChemDiv2_006193 Cc1nn(c(C)c1NC(=O)Cc2cccs2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J12 compound treatment 0.214 0.0221 0.68 0.212 0.0186 1.07 1.2386 0.9758 1987197 ChemDiv2_006194 O=C(CCc1nc(no1)c2cccs2)Nc3cnc4ccccc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J13 compound treatment 0.199 0.00709 0.22 0.198 0.00456 0.26 0.3406 0.9956 1987198 ChemDiv2_006195 OC(=O)Cc1ccc(Nc2nc3ccccc3n4nnnc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J14 compound treatment 0.183 -0.00891 -0.27 0.186 -0.00744 -0.43 -0.4974 -0.9764 1987199 ChemDiv2_006196 Cc1cc(C)cc(NS(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J15 compound treatment 0.185 -0.00691 -0.21 0.183 -0.0104 -0.6 -0.5765 -0.9019 1987200 ChemDiv2_006197 CCOC(=O)N1CCC(CC1)Nc2nc3ccc(C)cc3nc2n4nc(C)cc4C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J16 compound treatment 0.185 -0.00691 -0.21 0.187 -0.00644 -0.37 -0.4131 -0.9647 1987201 ChemDiv2_006198 CC1(C)COC(=N1)c2cccn2Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J17 compound treatment 0.182 -0.00991 -0.3 0.18 -0.0134 -0.78 -0.7642 -0.9166 1987202 ChemDiv2_006199 Oc1cc(CCl)nc2ncnn12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J18 compound treatment 0.174 -0.0179 -0.55 0.187 -0.00644 -0.37 -0.6523 -0.9817 1987203 ChemDiv2_006200 CC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)Nc3cccc(F)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J19 compound treatment 0.18 -0.0119 -0.37 0.186 -0.00744 -0.43 -0.5627 -0.9968 1987204 ChemDiv2_006201 CN(C)C(=O)c1nnc(Cc2ccc(Cl)cc2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J20 compound treatment 0.187 -0.00491 -0.15 0.188 -0.00544 -0.31 -0.3288 -0.9436 1987205 ChemDiv2_006202 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)Nc3cccc(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J21 compound treatment 0.182 -0.00991 -0.3 0.186 -0.00744 -0.43 -0.5192 -0.9858 1987206 ChemDiv2_006203 CCCCN(C)C(=O)c1cc2cc3ccc(C)cc3nc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J22 compound treatment 0.184 -0.00791 -0.24 0.184 -0.00944 -0.55 -0.5574 -0.9338 1987207 ChemDiv2_006204 Oc1nc(SCC=C)nc2n(ncc12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J23 mock treatment 0.183 -0.00891 -0.27 0.181 -0.0124 -0.72 -0.7017 -0.9126 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 J24 mock treatment 0.185 -0.00691 -0.21 0.19 -0.00344 -0.2 -0.2906 -0.9994 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K01 compound treatment 0.156 -0.0359 -1.1 0.154 -0.0394 -2.28 -2.3916 -0.9447 1987208 ChemDiv2_006205 Oc1ccccc1c2nc3sccn3c2Nc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K02 compound treatment 0.191 -9.06E-4 -0.03 0.194 5.62E-4 0.03 0.0033 0.0763 1987209 ChemDiv2_006206 O=c1n(Cc2ccccc2C#N)c3ccccc3c(=O)n1C4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K03 compound treatment 0.185 -0.00691 -0.21 0.187 -0.00644 -0.37 -0.4131 -0.9647 1987210 ChemDiv2_006207 CCN(CC)C(=O)Cn1c(=O)n(c2ccccc2)c(=O)c3sccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K04 compound treatment 0.186 -0.00591 -0.18 0.187 -0.00644 -0.37 -0.3914 -0.9457 1987211 ChemDiv2_006208 Clc1ccc2c(=O)n(CCCC(=O)NCC3CCCO3)c(=O)[nH]c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K05 compound treatment 0.185 -0.00691 -0.21 0.187 -0.00644 -0.37 -0.4131 -0.9647 1987212 ChemDiv2_006209 CN(C1CCCCC1)C(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c4sccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K06 compound treatment 0.193 0.00109 0.03 0.192 -0.00144 -0.08 -0.0349 -0.3899 1987213 ChemDiv2_006210 Cc1ccc(CNC(=O)CCCn2c(=O)n(CC(=O)c3ccccc3)c4ccccc4c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K07 compound treatment 0.182 -0.00991 -0.3 0.181 -0.0124 -0.72 -0.7234 -0.9271 1987214 ChemDiv2_006211 CCOc1ccc(cc1)n2c(=O)n(CC(=O)N3CC(C)CC(C)C3)c4sc(C)c(C)c4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K08 compound treatment 0.226 0.0341 1.05 0.208 0.0146 0.84 1.3362 0.994 1987215 ChemDiv2_006212 Fc1ccccc1NS(=O)(=O)c2ccc3[nH]c(nc3c2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K09 compound treatment 0.189 -0.00291 -0.09 0.193 -4.38E-4 -0.03 -0.0811 -0.8728 1987216 ChemDiv2_006213 CCC(=O)Nc1cc2nc3[nH]c(=O)n(CCc4ccccc4)c(=O)c3nc2cc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K10 compound treatment 0.236 0.0441 1.36 0.226 0.0326 1.88 2.2888 0.9871 1987217 ChemDiv2_006214 COc1cc(OC)c(NC(=O)C2C(N(C)C(=O)c3ccccc23)c4c[nH]c5ccccc45)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K11 compound treatment 0.188 -0.00391 -0.12 0.18 -0.0134 -0.78 -0.6338 -0.8069 1987218 ChemDiv2_006215 Cc1ccc(cc1)S(=O)(=O)C2(CC2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K12 compound treatment 0.207 0.0151 0.46 0.209 0.0156 0.9 0.9638 0.9527 1987219 ChemDiv2_006216 CCOC(=O)c1[nH]c2CC(CC(=O)c2c1c3ccc(OC)cc3)c4ccc(OC)c(OC)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K13 compound treatment 0.178 -0.0139 -0.43 0.181 -0.0124 -0.72 -0.8104 -0.9693 1987220 ChemDiv2_006217 CCN(CC)C(=O)C1(CC1)S(=O)(=O)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K14 compound treatment 0.183 -0.00891 -0.27 0.185 -0.00844 -0.49 -0.5383 -0.9629 1987221 ChemDiv2_006218 Cc1ccc2C(CC(=O)Nc2c1C)c3ccc(O)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K15 compound treatment 0.188 -0.00391 -0.12 0.183 -0.0104 -0.6 -0.5112 -0.8317 1987222 ChemDiv2_006219 COc1ccc(CN2C(C(=O)NCC3CCCO3)c4ccccc4C2=O)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K16 compound treatment 0.197 0.00509 0.16 0.184 -0.00944 -0.55 -0.2747 -0.4843 1987223 ChemDiv2_006220 CCC(CC)C(=O)NCCc1cc2ccc(C)cc2[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K17 compound treatment 0.189 -0.00291 -0.09 0.184 -0.00944 -0.55 -0.4486 -0.8122 1987224 ChemDiv2_006221 CN(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K18 compound treatment 0.196 0.00409 0.13 0.196 0.00256 0.15 0.1937 0.9968 1987225 ChemDiv2_006222 CCOc1ccc(cc1OCC)C(=O)NCCn2ccc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K19 compound treatment 0.182 -0.00991 -0.3 0.182 -0.0114 -0.66 -0.6826 -0.9382 1987226 ChemDiv2_006223 CCN(Cc1ccccc1)C(=O)Cn2c(=O)n(c3ccc(OC)cc3)c(=O)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K20 compound treatment 0.176 -0.0159 -0.49 0.188 -0.00544 -0.31 -0.568 -0.977 1987227 ChemDiv2_006224 Cc1cccc(C)c1NC(=O)CS(=O)(=O)c2cccc3nsnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K21 compound treatment 0.181 -0.0109 -0.34 0.18 -0.0134 -0.78 -0.786 -0.9296 1987228 ChemDiv2_006225 Cc1cc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccc4OCOc4c3)c(=O)c5ccccc25)n[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K22 compound treatment 0.183 -0.00891 -0.27 0.183 -0.0104 -0.6 -0.62 -0.9363 1987229 ChemDiv2_006226 Cc1ccc(cc1)c2noc(CCC(=O)N3CCCc4ccccc34)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K23 mock treatment 0.183 -0.00891 -0.27 0.182 -0.0114 -0.66 -0.6608 -0.924 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 K24 mock treatment 0.19 -0.00191 -0.06 0.191 -0.00244 -0.14 -0.141 -0.9246 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L01 compound treatment 0.204 0.0121 0.37 0.199 0.00556 0.32 0.4902 0.9973 1987230 ChemDiv2_006227 Cc1ccc(cc1)c2noc(CCC(=O)NC3CCCc4ccccc34)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L02 compound treatment 0.178 -0.0139 -0.43 0.182 -0.0114 -0.66 -0.7695 -0.9779 1987231 ChemDiv2_006228 CCC1=Nc2cc(ccc2Sc3ccccc13)C(=O)NCCN4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L03 compound treatment 0.198 0.00609 0.19 0.2 0.00656 0.38 0.4005 0.9473 1987232 ChemDiv2_006229 CCN(C(=O)CCc1nc(no1)c2ccccc2F)c3cc(OC)ccc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L04 compound treatment 0.192 9.38E-5 0.0 0.187 -0.00644 -0.37 -0.2609 -0.7016 1987233 ChemDiv2_006230 COc1ccc(cc1)c2noc(CCC(=O)N3CCCC3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L05 compound treatment 0.19 -0.00191 -0.06 0.2 0.00656 0.38 0.2266 0.5907 1987234 ChemDiv2_006231 CCOC(=O)N1CCN(CC1)C(=O)CSc2nnc(o2)C3COc4ccccc4O3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L06 compound treatment 0.188 -0.00391 -0.12 0.192 -0.00144 -0.08 -0.1437 -0.9837 1987235 ChemDiv2_006232 Cn1cc(CC(=O)NCCCN2CCCC2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L07 compound treatment 0.194 0.00209 0.06 0.197 0.00356 0.21 0.191 0.886 1987236 ChemDiv2_006233 CC(C)N(Cc1ccccc1)C(c2ccc(F)cc2)c3c(O)[nH]c(=O)[nH]c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L08 compound treatment 0.192 9.38E-5 0.0 0.196 0.00256 0.15 0.1067 0.7207 1987237 ChemDiv2_006234 Cc1n[nH]c(C)c1S(=O)(=O)NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L09 compound treatment 0.197 0.00509 0.16 0.196 0.00256 0.15 0.2154 0.9996 1987238 ChemDiv2_006235 Cc1cccc(N2CCN(CC2)c3nc4ccccc4n5nnnc35)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L10 compound treatment 0.187 -0.00491 -0.15 0.19 -0.00344 -0.2 -0.2471 -0.9908 1987239 ChemDiv2_006236 Cc1noc(C)c1S(=O)(=O)NCCN2CCC(Cc3ccccc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L11 compound treatment 0.201 0.00909 0.28 0.207 0.0136 0.78 0.7517 0.9037 1987240 ChemDiv2_006237 COC(=O)c1cc(Nc2cc(C)nc3ncnn23)cc(c1)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L12 compound treatment 0.169 -0.0229 -0.7 0.175 -0.0184 -1.06 -1.2512 -0.9799 1987241 ChemDiv2_006238 O=C(CCc1nc(no1)c2cccs2)Nc3cccc(C#N)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L13 compound treatment 0.213 0.0211 0.65 0.204 0.0106 0.61 0.8901 0.9995 1987242 ChemDiv2_006239 COc1cc(Nc2nc3ccccc3n4nnnc24)cc(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L14 compound treatment 0.191 -9.06E-4 -0.03 0.191 -0.00244 -0.14 -0.1193 -0.831 1987243 ChemDiv2_006240 COc1cc(cc(OC)c1OC)n2cc(c3ccccc3)n(CC(=O)Nc4ccccc4C)c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L15 compound treatment 0.187 -0.00491 -0.15 0.173 -0.0204 -1.18 -0.9414 -0.7911 1987244 ChemDiv2_006241 Cc1cc(C)n(n1)c2nc3cc(C)ccc3nc2NCc4ccc(cc4)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L16 compound treatment 0.187 -0.00491 -0.15 0.186 -0.00744 -0.43 -0.4105 -0.9015 1987245 ChemDiv2_006242 Clc1ccc(Cn2cccc2C3=NCCO3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L17 compound treatment 0.223 0.0311 0.96 0.197 0.00356 0.21 0.8217 0.84 1987246 ChemDiv2_006243 COc1cc(Cl)c(C)cc1NC(=O)CCc2nc3ccccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L18 compound treatment 0.188 -0.00391 -0.12 0.195 0.00156 0.09 -0.0211 -0.1406 1987247 ChemDiv2_006244 CC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)N3CCCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L19 compound treatment 0.203 0.0111 0.34 0.191 -0.00244 -0.14 0.1417 0.3839 1987248 ChemDiv2_006245 Cc1ccc(Nc2cnn(c3nc4ccccc4o3)c(=O)c2Cl)cc1F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L20 compound treatment 0.187 -0.00491 -0.15 0.188 -0.00544 -0.31 -0.3288 -0.9436 1987249 ChemDiv2_006246 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L21 compound treatment 0.179 -0.0129 -0.4 0.182 -0.0114 -0.66 -0.7478 -0.9703 1987250 ChemDiv2_006247 Cc1ccc2cc3cc(sc3nc2c1)C(=O)NCC4COc5ccccc5O4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L22 compound treatment 0.185 -0.00691 -0.21 0.188 -0.00544 -0.31 -0.3723 -0.9819 1987251 ChemDiv2_006248 CC(C)Sc1nc(O)c2cnn(c3ccccc3)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L23 mock treatment 0.19 -0.00191 -0.06 0.191 -0.00244 -0.14 -0.141 -0.9246 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 L24 mock treatment 0.192 9.38E-5 0.0 0.194 5.62E-4 0.03 0.025 0.7668 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M01 compound treatment 0.193 0.00109 0.03 0.208 0.0146 0.84 0.6185 0.7348 1987252 ChemDiv2_006249 Fc1ccccc1NC(=O)C2C3N(CCc4ccccc34)C(=O)c5ccccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M02 compound treatment 0.195 0.00309 0.1 0.193 -4.38E-4 -0.03 0.0494 0.5019 1987253 ChemDiv2_006250 Cc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c4ccccc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M03 compound treatment 0.185 -0.00691 -0.21 0.175 -0.0184 -1.06 -0.9032 -0.8318 1987254 ChemDiv2_006251 COc1cccc(NC(=O)Cn2c(=O)n(c3ccccc3)c(=O)c4sccc24)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M04 compound treatment 0.188 -0.00391 -0.12 0.187 -0.00644 -0.37 -0.3479 -0.8903 1987255 ChemDiv2_006252 Clc1ccc(cc1)C(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c4ccc(Cl)cc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M05 compound treatment 0.187 -0.00491 -0.15 0.186 -0.00744 -0.43 -0.4105 -0.9015 1987256 ChemDiv2_006253 CCN(CC)C(=O)Cn1c(=O)n(CC(=O)NCc2ccc(C)cc2)c(=O)c3sccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M06 compound treatment 0.197 0.00509 0.16 0.201 0.00756 0.44 0.4196 0.9043 1987257 ChemDiv2_006254 CC1CC(C)CN(C1)C(=O)Cn2c(=O)n(CCCC(=O)NCc3ccc(C)cc3)c(=O)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M07 compound treatment 0.186 -0.00591 -0.18 0.189 -0.00444 -0.26 -0.3097 -0.9858 1987258 ChemDiv2_006255 Cc1sc2n(CC(=O)NC3CCCC3)c(=O)n(Cc4ccccc4)c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M08 compound treatment 0.168 -0.0239 -0.74 0.17 -0.0234 -1.35 -1.4771 -0.9589 1166813 ChemDiv2_006256 COc1ccccc1N2CCN(CC2)S(=O)(=O)c3ccc4[nH]c(nc4c3)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M09 compound treatment 0.193 0.00109 0.03 0.193 -4.38E-4 -0.03 0.0059 0.1406 1987259 ChemDiv2_006257 CCOc1ccc(NC(=O)CSc2ncnc3c4ccccc4oc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M10 compound treatment 0.183 -0.00891 -0.27 0.191 -0.00244 -0.14 -0.2932 -0.9521 1987260 ChemDiv2_006258 CN1C(C(C(=O)NCC2CCCO2)c3ccccc3C1=O)c4c[nH]c5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M11 compound treatment 0.187 -0.00491 -0.15 0.188 -0.00544 -0.31 -0.3288 -0.9436 1987261 ChemDiv2_006259 Cc1ccc(cc1)S(=O)(=O)C2(CC2)C(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M12 compound treatment 0.228 0.0361 1.11 0.222 0.0286 1.65 1.9515 0.9814 1987262 ChemDiv2_006260 COc1cc(cc(OC)c1OC)C2CC(=O)c3c(C)c([nH]c3C2)C(=O)OCCOc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M13 compound treatment 0.188 -0.00391 -0.12 0.184 -0.00944 -0.55 -0.4704 -0.8427 1987263 ChemDiv2_006261 Clc1ccc(cc1)S(=O)(=O)C2(CC2)C(=O)NCCCN3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M14 compound treatment 0.187 -0.00491 -0.15 0.191 -0.00244 -0.14 -0.2062 -0.9994 1987264 ChemDiv2_006262 O=C1CC(C2=C(CCCC2=O)N1)c3ccc(cc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M15 compound treatment 0.207 0.0151 0.46 0.213 0.0196 1.13 1.1272 0.9228 1987265 ChemDiv2_006263 CCOc1ccc(cc1)n2c(=O)n(Cc3cccnc3)c4sc5CCCc5c4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M16 compound treatment 0.184 -0.00791 -0.24 0.194 5.62E-4 0.03 -0.149 -0.6072 1987266 ChemDiv2_006264 CCOc1cc(cc(OCC)c1OCC)C(=O)NCCc2cc3c(C)ccc(C)c3[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M17 compound treatment 0.184 -0.00791 -0.24 0.187 -0.00644 -0.37 -0.4349 -0.9788 1987267 ChemDiv2_006265 COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M18 compound treatment 0.194 0.00209 0.06 0.189 -0.00444 -0.26 -0.1357 -0.5135 1987268 ChemDiv2_006266 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)NCCn2ccc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M19 compound treatment 0.19 -0.00191 -0.06 0.192 -0.00144 -0.08 -0.1002 -0.9855 1987269 ChemDiv2_006267 COc1ccc(cc1OC)n2c(=O)n(Cc3ccccc3)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M20 compound treatment 0.196 0.00409 0.13 0.191 -0.00244 -0.14 -0.0105 -0.0557 1987270 ChemDiv2_006268 CCOc1ccc(NC(=O)CS(=O)(=O)c2cccc3nsnc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M21 compound treatment 0.18 -0.0119 -0.37 0.18 -0.0134 -0.78 -0.8077 -0.9412 1987271 ChemDiv2_006269 Cc1cccc(Cn2c(=O)n(Cc3ccco3)c(=O)c4ccccc24)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M22 compound treatment 0.187 -0.00491 -0.15 0.186 -0.00744 -0.43 -0.4105 -0.9015 1987272 ChemDiv2_006270 CCN1CCCC1CNC(=O)CCc2nc(no2)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M23 mock treatment 0.185 -0.00691 -0.21 0.184 -0.00944 -0.55 -0.5356 -0.9156 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 M24 mock treatment 0.177 -0.0149 -0.46 0.21 0.0166 0.96 0.3523 0.3321 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N01 compound treatment 0.208 0.0161 0.49 0.202 0.00856 0.49 0.6997 1.0 1987273 ChemDiv2_006271 CCc1cccc(NC(=O)CCc2nc(no2)c3ccc(C)cc3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N02 compound treatment 0.179 -0.0129 -0.4 0.176 -0.0174 -1.01 -0.9929 -0.9171 1987274 ChemDiv2_006272 CCCC1=Nc2cc(ccc2Sc3ccccc13)C(=O)NCCCN4CCN(C)CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N03 compound treatment 0.191 -9.06E-4 -0.03 0.195 0.00156 0.09 0.0441 0.467 1987275 ChemDiv2_006273 Fc1ccccc1c2noc(CCC(=O)N3CCN(CC3)C4CCCCC4)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N04 compound treatment 0.183 -0.00891 -0.27 0.19 -0.00344 -0.2 -0.3341 -0.9875 1987276 ChemDiv2_006274 CCOC(=O)c1ccccc1NC(=O)CCc2nc(no2)c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N05 compound treatment 0.19 -0.00191 -0.06 0.189 -0.00444 -0.26 -0.2227 -0.847 1987277 ChemDiv2_006275 COCCN1C(C(C(=O)NC(C)C)c2ccccc2C1=O)c3c[nH]c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N06 compound treatment 0.183 -0.00891 -0.27 0.184 -0.00944 -0.55 -0.5791 -0.9493 1987278 ChemDiv2_006276 Cn1cc(CC(=O)N2CCN(CC2)C3CCCCC3)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N07 compound treatment 0.192 9.38E-5 0.0 0.193 -4.38E-4 -0.03 -0.0158 -0.6224 1987279 ChemDiv2_006277 CC(C)N(Cc1ccccc1)C(c2cccs2)c3c(O)[nH]c(=O)[nH]c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N08 compound treatment 0.182 -0.00991 -0.3 0.184 -0.00944 -0.55 -0.6009 -0.9622 1987280 ChemDiv2_006278 Cc1n[nH]c(C)c1S(=O)(=O)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N09 compound treatment 0.19 -0.00191 -0.06 0.19 -0.00344 -0.2 -0.1818 -0.8784 1987281 ChemDiv2_006279 C1Oc2ccc(Nc3nc4ccccc4n5nnnc35)cc2O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N10 compound treatment 0.188 -0.00391 -0.12 0.187 -0.00644 -0.37 -0.3479 -0.8903 1987282 ChemDiv2_006280 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)NCCN(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N11 compound treatment 0.188 -0.00391 -0.12 0.192 -0.00144 -0.08 -0.1437 -0.9837 1987283 ChemDiv2_006281 Cc1cc(N2CCc3ccccc23)n4ncnc4n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N12 compound treatment 0.182 -0.00991 -0.3 0.182 -0.0114 -0.66 -0.6826 -0.9382 1987284 ChemDiv2_006282 COc1ccc(cc1OC)c2nc(SCC(=O)NCC3CCCO3)c([nH]2)c4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N13 compound treatment 0.203 0.0111 0.34 0.213 0.0196 1.13 1.0402 0.8813 1987285 ChemDiv2_006283 Cc1cc(C)n(n1)c2nc3ccccc3nc2Nc4ccc(CC(=O)O)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N14 compound treatment 0.206 0.0141 0.43 0.212 0.0186 1.07 1.0646 0.9206 1987286 ChemDiv2_006284 Cc1cccc(C)c1NC(=O)Cn2c(cn(c3ccccc3)c2=O)c4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N15 compound treatment 0.173 -0.0189 -0.58 0.18 -0.0134 -0.78 -0.96 -0.9899 1987287 ChemDiv2_006285 O=C(CCc1nc2ccccc2[nH]1)N3CCC(Cc4ccccc4)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N16 compound treatment 0.186 -0.00591 -0.18 0.186 -0.00744 -0.43 -0.4322 -0.9267 1987288 ChemDiv2_006286 COc1ccc(Cn2cccc2C3=NCCO3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N17 compound treatment 0.157 -0.0349 -1.07 0.181 -0.0124 -0.72 -1.2671 -0.9809 1987289 ChemDiv2_006287 O=C(CCc1nc2ccccc2[nH]1)Nc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N18 compound treatment 0.187 -0.00491 -0.15 0.191 -0.00244 -0.14 -0.2062 -0.9994 1987290 ChemDiv2_006288 CC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N19 compound treatment 0.188 -0.00391 -0.12 0.192 -0.00144 -0.08 -0.1437 -0.9837 1987291 ChemDiv2_006289 Clc1c(cnn(c2nc3ccccc3o2)c1=O)N4CCN(CC4)c5ccccn5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N20 compound treatment 0.188 -0.00391 -0.12 0.184 -0.00944 -0.55 -0.4704 -0.8427 1987292 ChemDiv2_006290 Cc1ccc2cc3cc(oc3nc2c1)C(=O)NC4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N21 compound treatment 0.186 -0.00591 -0.18 0.195 0.00156 0.09 -0.0646 -0.3186 1987293 ChemDiv2_006291 COc1ccc2cc3cc(sc3nc2c1)C(=O)NCc4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N22 compound treatment 0.185 -0.00691 -0.21 0.185 -0.00844 -0.49 -0.4948 -0.9307 1987294 ChemDiv2_006292 Oc1nc(SCc2ccccc2)nc3n(ncc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N23 mock treatment 0.19 -0.00191 -0.06 0.188 -0.00544 -0.31 -0.2635 -0.8249 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 N24 mock treatment 0.198 0.00609 0.19 0.191 -0.00244 -0.14 0.033 0.1406 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O01 compound treatment 0.221 0.0291 0.89 0.217 0.0236 1.36 1.595 0.9793 1987295 ChemDiv2_006293 CC(C)NC(=O)C1C2N(CCc3ccccc23)C(=O)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O02 compound treatment 0.191 -9.06E-4 -0.03 0.192 -0.00144 -0.08 -0.0784 -0.8954 1987296 ChemDiv2_006294 Clc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c4ccccc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O03 compound treatment 0.192 9.38E-5 0.0 0.188 -0.00544 -0.31 -0.22 -0.7006 1987297 ChemDiv2_006295 O=C(Cn1c(=O)n(c2ccccc2)c(=O)c3sccc13)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O04 compound treatment 0.205 0.0131 0.4 0.205 0.0116 0.67 0.757 0.9707 1987298 ChemDiv2_006296 Fc1ccc(F)c(NC(=O)Cn2c(=O)n(c3ccc(CC(=O)NCC4CCCO4)cc3)c(=O)c5ccccc25)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O05 compound treatment 0.192 9.38E-5 0.0 0.181 -0.0124 -0.72 -0.5059 -0.7043 1987299 ChemDiv2_006297 COc1ccc(CCNC(=O)Cn2c(=O)n(CC(=O)N3CCCCC3C)c4ccsc4c2=O)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O06 compound treatment 0.191 -9.06E-4 -0.03 0.193 -4.38E-4 -0.03 -0.0376 -0.9988 1987300 ChemDiv2_006298 Fc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c4ccccc24)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O07 compound treatment 0.196 0.00409 0.13 0.196 0.00256 0.15 0.1937 0.9968 1987301 ChemDiv2_006299 COc1ccc(CCNC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c4c(C)c(C)sc24)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O08 compound treatment 0.196 0.00409 0.13 0.19 -0.00344 -0.2 -0.0514 -0.2185 1987302 ChemDiv2_006300 CCOC(=O)c1ccc(NC(=O)CSc2nccn2c3ccc(OC)cc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O09 compound treatment 0.184 -0.00791 -0.24 0.189 -0.00444 -0.26 -0.3532 -0.9997 1987303 ChemDiv2_006301 O=C(CSc1ncnc2c3ccccc3oc12)NCCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O10 compound treatment 0.198 0.00609 0.19 0.185 -0.00844 -0.49 -0.2121 -0.4062 1987304 ChemDiv2_006302 CC(C)NC(=O)C1C(N(C)C(=O)c2ccccc12)c3c[nH]c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O11 compound treatment 0.196 0.00409 0.13 0.183 -0.0104 -0.6 -0.3373 -0.5476 1987305 ChemDiv2_006303 CC(NC(=O)C1(CC1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O12 compound treatment 0.188 -0.00391 -0.12 0.191 -0.00244 -0.14 -0.1845 -0.9969 1987306 ChemDiv2_006304 Brc1ccccc1C2CC(=O)NC3=C2C(=O)CCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O13 compound treatment 0.186 -0.00591 -0.18 0.188 -0.00544 -0.31 -0.3505 -0.9661 1987307 ChemDiv2_006305 CC1CCC(CC1)NC(=O)C2N(CCCN3CCOCC3)C(=O)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O14 compound treatment 0.18 -0.0119 -0.37 0.195 0.00156 0.09 -0.1951 -0.5173 1987308 ChemDiv2_006306 Cn1c2NC(=O)CC(c3cc4OCOc4cc3Br)c2c(=O)n(C)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O15 compound treatment 0.193 0.00109 0.03 0.191 -0.00244 -0.14 -0.0758 -0.5234 1987309 ChemDiv2_006307 COc1cccc(c1)n2c(=O)n(CC(=O)NC3CCCC3)c4sc5CCCCc5c4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O16 compound treatment 0.186 -0.00591 -0.18 0.195 0.00156 0.09 -0.0646 -0.3186 1987310 ChemDiv2_006308 CC1Cc2nc(SCC(=O)N)n(C)c(=O)c2S1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O17 compound treatment 0.187 -0.00491 -0.15 0.193 -4.38E-4 -0.03 -0.1246 -0.8142 1987311 ChemDiv2_006309 CN(CC(=O)N1CCc2ccccc12)S(=O)(=O)c3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O18 compound treatment 0.193 0.00109 0.03 0.195 0.00156 0.09 0.0876 0.9095 1987312 ChemDiv2_006310 Cc1nc2c3c(nc(nc3nn2c(C)c1CCC(=O)O)N4CCCCC4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O19 compound treatment 0.189 -0.00291 -0.09 0.188 -0.00544 -0.31 -0.2853 -0.8737 1987313 ChemDiv2_006311 COc1ccc(cc1OC)n2c(=O)n(CC(=O)OCc3ccccc3)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O20 compound treatment 0.18 -0.0119 -0.37 0.188 -0.00544 -0.31 -0.481 -0.9971 1987314 ChemDiv2_006312 CCN(C(=O)CS(=O)(=O)c1cccc2nsnc12)c3ccc(C)c(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O21 compound treatment 0.199 0.00709 0.22 0.193 -4.38E-4 -0.03 0.1364 0.6211 1987315 ChemDiv2_006313 Clc1cccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c4ccccc24)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O22 compound treatment 0.187 -0.00491 -0.15 0.184 -0.00944 -0.55 -0.4921 -0.8701 1987316 ChemDiv2_006314 Cc1ccc(cc1)c2noc(CCC(=O)Nc3ccc4OCOc4c3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O23 mock treatment 0.189 -0.00291 -0.09 0.191 -0.00244 -0.14 -0.1628 -0.976 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 O24 mock treatment 0.208 0.0161 0.49 0.189 -0.00444 -0.26 0.1687 0.3028 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P01 compound treatment 0.199 0.00709 0.22 0.209 0.0156 0.9 0.7899 0.8539 1987317 ChemDiv2_006315 Cc1ccc(cc1)c2noc(CCC(=O)NCC3CCN(Cc4cccc(C)c4)CC3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P02 compound treatment 0.182 -0.00991 -0.3 0.187 -0.00644 -0.37 -0.4784 -0.9951 1987318 ChemDiv2_006316 CCCC1=Nc2cc(ccc2Sc3ccccc13)C(=O)NCCN4CCN(CC)CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P03 compound treatment 0.198 0.00609 0.19 0.196 0.00256 0.15 0.2372 0.9932 1987319 ChemDiv2_006317 CCCN(C(=O)CCc1nc(no1)c2ccccc2F)c3ccc(OCC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P04 compound treatment 0.202 0.0101 0.31 0.202 0.00856 0.49 0.5692 0.9748 1987320 ChemDiv2_006318 CCOc1ccc(cc1)N(CC)C(=O)CCc2nc(no2)c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P05 compound treatment 0.212 0.0201 0.62 0.204 0.0106 0.61 0.8684 1.0 1987321 ChemDiv2_006319 COCCN1C(C(C(=O)NCc2cc(OC)ccc2OC)c3ccccc3C1=O)c4c[nH]c5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P06 compound treatment 0.198 0.00609 0.19 0.187 -0.00644 -0.37 -0.1304 -0.3132 1987322 ChemDiv2_006320 Cn1cc(CC(=O)NCCN2CCN(Cc3ccccc3)CC2)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P07 compound treatment 0.219 0.0271 0.83 0.22 0.0266 1.53 1.6741 0.9589 1987323 ChemDiv2_006321 Cc1ccc(cc1)C(N2CCCC2)c3c(O)[nH]c(=O)[nH]c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P08 compound treatment 0.2 0.00809 0.25 0.205 0.0116 0.67 0.6483 0.9095 1987324 ChemDiv2_006322 Cc1noc(C)c1S(=O)(=O)NC(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P09 compound treatment 0.209 0.0171 0.53 0.217 0.0236 1.36 1.3341 0.9144 1987325 ChemDiv2_006323 COc1cc(Nc2cc(C)nc3ncnn23)cc(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P10 compound treatment 0.216 0.0241 0.74 0.203 0.00956 0.55 0.9145 0.9895 1987326 ChemDiv2_006324 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)N(C)CCC#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P11 compound treatment 0.205 0.0131 0.4 0.216 0.0226 1.3 1.2062 0.8843 1987327 ChemDiv2_006325 CCN(c1ccccc1)c2cc(C)nc3ncnn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P12 compound treatment 0.176 -0.0159 -0.49 0.18 -0.0134 -0.78 -0.8947 -0.9752 1987328 ChemDiv2_006326 COc1cc(cc(OC)c1OC)c2nc(SCC(=O)NC3CCCC3)c([nH]2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P13 compound treatment 0.221 0.0291 0.89 0.228 0.0346 2.0 2.0443 0.9345 1987329 ChemDiv2_006327 CC(C)c1cc([nH]n1)C(=O)Nc2ccc(Br)c(C)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P14 compound treatment 0.176 -0.0159 -0.49 0.183 -0.0104 -0.6 -0.7722 -0.9946 1987330 ChemDiv2_006328 CCOC(=O)Cn1nc(c2ccccc2)c3cnc4ccccc4c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P15 compound treatment 0.211 0.0191 0.59 0.198 0.00456 0.26 0.6016 0.9346 1987331 ChemDiv2_006329 CCOC(=O)N1CCN(CC1)C(=O)CCc2nc3ccccc3[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P16 compound treatment 0.192 9.38E-5 0.0 0.158 -0.0354 -2.05 -1.4453 -0.7061 1987332 ChemDiv2_006330 CCc1ccccc1NC(=O)Cn2cccc2C3=NC(CO3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P17 compound treatment 0.222 0.0301 0.93 0.22 0.0266 1.53 1.7393 0.9707 1987333 ChemDiv2_006331 CCOc1ccc(CCNC(=O)c2nnc(Cc3ccc(Cl)cc3)o2)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P18 compound treatment 0.205 0.0131 0.4 0.178 -0.0154 -0.89 -0.3458 -0.3534 1987334 ChemDiv2_006332 CN(C(=O)CCS(=O)(=O)c1ccc2N(CCc2c1)C(=O)C)c3ccc(Br)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P19 compound treatment 0.208 0.0161 0.49 0.196 0.00256 0.15 0.4546 0.8801 1987335 ChemDiv2_006333 Clc1c(NCCc2ccccc2)cnn(c3nc4ccccc4o3)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P20 compound treatment 0.212 0.0201 0.62 0.191 -0.00244 -0.14 0.3374 0.5324 1987336 ChemDiv2_006334 CN(C1CCCCC1)C(=O)c2cc3cc4ccc(C)cc4nc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P21 compound treatment 0.217 0.0251 0.77 0.2 0.00656 0.38 0.8137 0.9464 1987337 ChemDiv2_006335 CCC1CCCCN1C(=O)c2cc3cc4cc(OC)ccc4nc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P22 compound treatment 0.196 0.00409 0.13 0.188 -0.00544 -0.31 -0.1331 -0.3932 1987338 ChemDiv2_006336 Oc1nc(SCC(=O)Nc2ccccc2)nc3n(ncc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P23 mock treatment 0.193 0.00109 0.03 0.2 0.00656 0.38 0.2918 0.7668 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1386 P24 mock treatment 0.213 0.0211 0.65 0.218 0.0246 1.42 1.4619 0.9371 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A01 mock treatment 0.214 0.0148 0.46 0.2 0.0261 1.51 1.3897 0.8812 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A02 mock treatment 0.241 0.0418 1.29 0.205 0.0311 1.8 2.181 0.9865 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A03 compound treatment 0.199 -1.87E-4 -0.01 0.202 0.0281 1.63 1.1451 0.7046 1987339 ChemDiv2_006337 CC(NC(=O)C1=C(C)C(=O)OC21CCC(C)CC2)c3ccc4OCCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A04 compound treatment 0.212 0.0128 0.39 0.198 0.0241 1.39 1.2645 0.8728 1987340 ChemDiv2_006338 CC(C)c1ccc(cc1)N(CC(=O)N2CCCCCC2)S(=O)(=O)c3c(C)noc3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A05 compound treatment 0.189 -0.0102 -0.31 0.191 0.0171 0.99 0.4784 0.4608 1987341 ChemDiv2_006339 CN(Cc1ccccc1)C(=O)c2ccc3c(c2)N(Cc4ccccc4)C(=O)c5ccccc5S3(=O)=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A06 compound treatment 0.209 0.00981 0.3 0.217 0.0431 2.49 1.9752 0.787 1987342 ChemDiv2_006340 CC1CCCCN1S(=O)(=O)c2coc(c2)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A07 compound treatment 0.206 0.00681 0.21 0.195 0.0211 1.22 1.0115 0.8165 1987343 ChemDiv2_006341 CCCCN(C)C(=O)c1ccc2S(=O)c3ccccc3C(=O)N(Cc4ccccc4)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A08 compound treatment 0.214 0.0148 0.46 0.201 0.0271 1.57 1.4305 0.8764 1987344 ChemDiv2_006342 CN(Cc1ccccc1)S(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A09 compound treatment 0.227 0.0278 0.86 0.178 0.00414 0.24 0.7738 0.8713 1987345 ChemDiv2_006343 CC1CCCC(NC(=O)CS(=O)(=O)Cc2nc(oc2C)c3ccccc3F)C1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A10 compound treatment 0.235 0.0358 1.1 0.185 0.0111 0.64 1.2337 0.9672 1987346 ChemDiv2_006344 COc1ccc(cc1)n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A11 compound treatment 0.225 0.0258 0.79 0.19 0.0161 0.93 1.2204 0.9968 1987347 ChemDiv2_006345 Cc1oc(nc1CS(=O)CC(=O)NC2CC2)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A12 compound treatment 0.223 0.0238 0.73 0.192 0.0181 1.05 1.2586 0.9847 1987348 ChemDiv2_006346 Clc1ccc2nc3CCCCc3c(SCC(=O)NC4CC4)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A13 compound treatment 0.206 0.00681 0.21 0.162 -0.0119 -0.69 -0.3363 -0.4694 1987349 ChemDiv2_006347 Cc1oc(nc1CSCC(=O)NCCN2CCCC2)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A14 compound treatment 0.161 -0.0382 -1.17 0.166 -0.00786 -0.45 -1.1516 -0.9145 1987350 ChemDiv2_006348 CN1CCN(CC1)C(=O)c2cc3c(nn(C)c3s2)c4ccc(Cl)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A15 compound treatment 0.22 0.0208 0.64 0.185 0.0111 0.64 0.9075 1.0 1987351 ChemDiv2_006349 COc1ccc(cc1OC)c2nc(CSCC(=O)NC(C)C)c(C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A16 compound treatment 0.228 0.0288 0.89 0.197 0.0231 1.34 1.5716 0.9801 1987352 ChemDiv2_006350 CCOC(=O)c1cccc(NC(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A17 compound treatment 0.199 -1.87E-4 -0.01 0.179 0.00514 0.3 0.2058 0.6932 1987353 ChemDiv2_006351 Cc1oc(nc1CN2CCC(CC2)C(=O)NCc3ccccc3)c4ccccc4C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A18 compound treatment 0.219 0.0198 0.61 0.204 0.0301 1.74 1.6618 0.901 1987354 ChemDiv2_006352 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)NC4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A19 compound treatment 0.206 0.00681 0.21 0.191 0.0171 0.99 0.8481 0.8382 1987355 ChemDiv2_006353 CCc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)NCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A20 compound treatment 0.228 0.0288 0.89 0.214 0.0401 2.32 2.2659 0.913 1987356 ChemDiv2_006354 NC(=O)Cn1c(=O)n(c2ccccc2)c(=O)c3ccc(cc13)C(=O)NCc4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A21 compound treatment 0.219 0.0198 0.61 0.206 0.0321 1.86 1.7434 0.8924 1987357 ChemDiv2_006355 Brc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)NCc3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A22 compound treatment 0.183 -0.0162 -0.5 0.207 0.0331 1.91 1.0014 0.5063 1987358 ChemDiv2_006356 CC1CCCCN1C(=O)CN(C)S(=O)(=O)c2cccc3nsnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A23 compound treatment 0.196 -0.00319 -0.1 0.186 0.0121 0.7 0.4264 0.6024 1987359 ChemDiv2_006357 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCCCN3CCN(CC3)c4ccccc4F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 A24 compound treatment 0.19 -0.00919 -0.28 0.196 0.0221 1.28 0.7044 0.5379 1987360 ChemDiv2_006358 Cn1c(=O)n(C)c2nc(CN3CCN(Cc4ccccc4)CC3)n(CCCc5ccccc5)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B01 mock treatment 0.238 0.0388 1.19 0.206 0.0321 1.86 2.1566 0.9772 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B02 mock treatment 0.193 -0.00619 -0.19 0.167 -0.00686 -0.4 -0.4148 -0.9435 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B03 compound treatment 0.197 -0.00219 -0.07 0.167 -0.00686 -0.4 -0.3278 -0.8155 1987361 ChemDiv2_006359 CC1CN(Cc2nc3n(C)c(=O)n(C)c(=O)c3n2Cc4c(F)cccc4Cl)CC(C)O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B04 compound treatment 0.19 -0.00919 -0.28 0.16 -0.0139 -0.8 -0.766 -0.9021 1987362 ChemDiv2_006360 O=C(Cn1ncc2c(=O)oc3ccccc3c12)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B05 compound treatment 0.195 -0.00419 -0.13 0.169 -0.00486 -0.28 -0.2896 -0.9375 1987363 ChemDiv2_006361 COc1ccc(CCNC(=O)c2cnc3scc(C)n3c2=O)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B06 compound treatment 0.192 -0.00719 -0.22 0.165 -0.00886 -0.51 -0.5183 -0.9295 1987364 ChemDiv2_006362 COCCN1Cc2cccc(C(=O)Nc3ccccc3C)c2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B07 compound treatment 0.195 -0.00419 -0.13 0.168 -0.00586 -0.34 -0.3305 -0.9123 1987365 ChemDiv2_006363 CCOc1ccc(CCNS(=O)(=O)c2c[nH]cn2)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B08 compound treatment 0.213 0.0138 0.42 0.197 0.0231 1.34 1.2454 0.8881 1987366 ChemDiv2_006364 CC(C)(C)OC(=O)N1CCC(CC1)c2cc(O)n3ncc(C(=O)NC4CCCC4)c3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B09 compound treatment 0.203 0.00381 0.12 0.188 0.0141 0.82 0.6603 0.8004 1987367 ChemDiv2_006365 CCOc1ccc(NS(=O)(=O)c2c[nH]cn2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B10 compound treatment 0.193 -0.00619 -0.19 0.173 -8.62E-4 -0.05 -0.1698 -0.8631 1987368 ChemDiv2_006366 CCOC(=O)CN1CC2(OC3C=C2)C(C3C(=O)NCc4cccs4)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B11 compound treatment 0.184 -0.0152 -0.47 0.156 -0.0179 -1.03 -1.0598 -0.9358 1987369 ChemDiv2_006367 COc1cccc(c1)c2nn(C)c3sc(cc23)C(=O)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B12 compound treatment 0.2 8.13E-4 0.02 0.163 -0.0109 -0.63 -0.426 -0.6784 1987370 ChemDiv2_006368 Cc1n[nH]c2C(=O)N(C(c12)c3cccnc3)c4ccc(C)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B13 compound treatment 0.196 -0.00319 -0.1 0.163 -0.0109 -0.63 -0.5129 -0.8078 1987371 ChemDiv2_006369 Cc1ccc(CNC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B14 compound treatment 0.188 -0.0112 -0.34 0.162 -0.0119 -0.69 -0.7278 -0.9492 1987372 ChemDiv2_006370 CCOc1ccc(CCNC(=O)c2ccc(cc2)N3CCCC3=O)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B15 compound treatment 0.192 -0.00719 -0.22 0.165 -0.00886 -0.51 -0.5183 -0.9295 1987373 ChemDiv2_006371 CCOC(=O)N1CCC(CC1)N2Cc3cccc(C(=O)NCc4ccc5OCOc5c4)c3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B16 compound treatment 0.152 -0.0472 -1.45 0.136 -0.0379 -2.19 -2.5725 -0.9802 1987374 ChemDiv2_006372 CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCCC4)c(=O)c3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B17 compound treatment 0.19 -0.00919 -0.28 0.168 -0.00586 -0.34 -0.4392 -0.996 1987375 ChemDiv2_006373 COCCN1Cc2cccc(C(=O)NCc3ccco3)c2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B18 compound treatment 0.186 -0.0132 -0.41 0.158 -0.0159 -0.92 -0.9346 -0.9328 1987376 ChemDiv2_006374 CCN1CCN(CC1)C(=O)c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B19 compound treatment 0.191 -0.00819 -0.25 0.169 -0.00486 -0.28 -0.3766 -0.9985 1987377 ChemDiv2_006375 CCOC(=O)CSc1nc2cc(OC)c(OC)cc2c3nc(CCn4c(C)nc5ccccc45)nn13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B20 compound treatment 0.189 -0.0102 -0.31 0.161 -0.0129 -0.74 -0.7469 -0.9263 1656107 ChemDiv2_006376 COC(=O)c1cc(NC(=O)c2oc(=O)c3ccccc3c2c4ccc(C)cc4)cc(c1)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B21 compound treatment 0.191 -0.00819 -0.25 0.166 -0.00786 -0.45 -0.4992 -0.9613 1987378 ChemDiv2_006377 Cc1nc2sc(C(N3CCN(CC3)C(=O)c4ccco4)c5ccco5)c(O)n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B22 compound treatment 0.187 -0.0122 -0.37 0.157 -0.0169 -0.97 -0.9537 -0.9139 1987379 ChemDiv2_006378 COc1cccc(c1)n2c(C)nc3n(ncc3c2=O)c4ccccc4Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B23 compound treatment 0.191 -0.00819 -0.25 0.162 -0.0119 -0.69 -0.6625 -0.9076 1987380 ChemDiv2_006379 COc1ccc(Br)cc1CNC(=O)Cn2ncc3c(=O)oc4ccccc4c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 B24 compound treatment 0.225 0.0258 0.79 0.198 0.0241 1.39 1.5472 0.9644 1987381 ChemDiv2_006380 COc1ccc2nc3oc(cc3cc2c1)C(=O)NCc4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C01 mock treatment 0.213 0.0138 0.42 0.161 -0.0129 -0.74 -0.2249 -0.2628 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C02 mock treatment 0.182 -0.0172 -0.53 0.154 -0.0199 -1.15 -1.185 -0.9381 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C03 compound treatment 0.191 -0.00819 -0.25 0.147 -0.0269 -1.55 -1.2752 -0.8113 1987382 ChemDiv2_006381 CC(C)CCNC(=O)C1=C(C)C(=O)OC21CCC(C)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C04 compound treatment 0.18 -0.0192 -0.59 0.153 -0.0209 -1.2 -1.2693 -0.946 1987383 ChemDiv2_006382 CN(C(=O)CN(c1ccc2OCOc2c1)S(=O)(=O)c3c(C)noc3C)c4ccc(Br)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C05 compound treatment 0.175 -0.0242 -0.74 0.149 -0.0249 -1.44 -1.5414 -0.9531 1987384 ChemDiv2_006383 Fc1ccccc1CN2C(=O)c3ccccc3S(=O)(=O)c4ccc(cc24)C(=O)NCCCN5CCCC5=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C06 compound treatment 0.175 -0.0242 -0.74 0.149 -0.0249 -1.44 -1.5414 -0.9531 1987385 ChemDiv2_006384 NC(=O)c1cc(co1)S(=O)(=O)Nc2cccc(F)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C07 compound treatment 0.18 -0.0192 -0.59 0.155 -0.0189 -1.09 -1.1876 -0.9585 1987386 ChemDiv2_006385 CCN(CC)C(=O)c1ccc2S(=O)c3ccccc3C(=O)N(Cc4ccc(F)cc4)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C08 compound treatment 0.179 -0.0202 -0.62 0.154 -0.0199 -1.15 -1.2502 -0.9584 1987387 ChemDiv2_006386 CCOC(=O)c1cn(CC(=O)Nc2cccc(OC)c2)nn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C09 compound treatment 0.18 -0.0192 -0.59 0.158 -0.0159 -0.92 -1.0651 -0.9774 1987388 ChemDiv2_006387 Cc1oc(nc1CS(=O)(=O)CC(=O)N2CCCC2)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C10 compound treatment 0.179 -0.0202 -0.62 0.159 -0.0149 -0.86 -1.046 -0.9873 1987389 ChemDiv2_006388 CCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3cccc(OC)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C11 compound treatment 0.166 -0.0332 -1.02 0.132 -0.0419 -2.42 -2.4315 -0.9264 1987390 ChemDiv2_006389 Cc1oc(nc1CS(=O)CC(=O)NCCc2ccccc2)c3cccc(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C12 compound treatment 0.165 -0.0342 -1.05 0.137 -0.0369 -2.13 -2.249 -0.9471 1987391 ChemDiv2_006390 CN1CCN(CCCNC(=O)CSc2c3CCCCc3nc4ccc(Cl)cc24)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C13 compound treatment 0.181 -0.0182 -0.56 0.149 -0.0249 -1.44 -1.4109 -0.9155 1987392 ChemDiv2_006391 Cc1oc(nc1CSCC(=O)NCCc2ccccc2)c3cccc(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C14 compound treatment 0.174 -0.0252 -0.77 0.148 -0.0259 -1.49 -1.604 -0.9532 1987393 ChemDiv2_006392 COc1ccc2nc(sc2c1)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C15 compound treatment 0.18 -0.0192 -0.59 0.163 -0.0109 -0.63 -0.8609 -0.9995 1987394 ChemDiv2_006393 COc1ccc(cc1)c2nc(CSCC(=O)N3CCCC3)c(C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C16 compound treatment 0.184 -0.0152 -0.47 0.161 -0.0129 -0.74 -0.8556 -0.975 1987395 ChemDiv2_006394 COc1ccc(CNC(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C17 compound treatment 0.178 -0.0212 -0.65 0.156 -0.0179 -1.03 -1.1903 -0.9754 1987396 ChemDiv2_006395 Cc1oc(nc1CN2CCC(CC2)C(=O)NCc3ccc4OCOc4c3)c5ccc(Cl)cc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C18 compound treatment 0.18 -0.0192 -0.59 0.151 -0.0229 -1.32 -1.351 -0.9341 1987397 ChemDiv2_006396 CC(C1Sc2ccccc2N(Cc3ccccc3F)C1=O)C(=O)NCC4CCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C19 compound treatment 0.176 -0.0232 -0.71 0.155 -0.0189 -1.09 -1.2746 -0.9789 1987398 ChemDiv2_006397 Cc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)NCCN3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C20 compound treatment 0.183 -0.0162 -0.5 0.152 -0.0219 -1.26 -1.2449 -0.9172 1987399 ChemDiv2_006398 COc1ccc(cc1)N(C)C(=O)C(NS(=O)(=O)c2cccc3nsnc23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C21 compound treatment 0.179 -0.0202 -0.62 0.154 -0.0199 -1.15 -1.2502 -0.9584 1987400 ChemDiv2_006399 Brc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C22 compound treatment 0.18 -0.0192 -0.59 0.155 -0.0189 -1.09 -1.1876 -0.9585 1987401 ChemDiv2_006400 COc1ccc(CNC(=O)C(NS(=O)(=O)c2cccc3nsnc23)c4ccccc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C23 compound treatment 0.173 -0.0262 -0.81 0.148 -0.0259 -1.49 -1.6258 -0.958 1987402 ChemDiv2_006401 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCCN3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 C24 compound treatment 0.2 8.13E-4 0.02 0.194 0.0201 1.16 0.8401 0.7221 1987403 ChemDiv2_006402 CC1CC(C)CN(Cc2nc3n(C)c(=O)n(C)c(=O)c3n2CCCO)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D01 mock treatment 0.204 0.00481 0.15 0.178 0.00414 0.24 0.2737 0.9735 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D02 mock treatment 0.187 -0.0122 -0.37 0.155 -0.0189 -1.09 -1.0354 -0.8987 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D03 compound treatment 0.19 -0.00919 -0.28 0.172 -0.00186 -0.11 -0.2758 -0.9124 1987404 ChemDiv2_006403 CCn1c(CN2CCN(CC2)c3ccccc3F)nc4n(C)c(=O)n(C)c(=O)c14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D04 compound treatment 0.196 -0.00319 -0.1 0.16 -0.0139 -0.8 -0.6355 -0.7878 1987405 ChemDiv2_006404 O=C(Cn1ncc2c(=O)oc3ccccc3c12)NCc4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D05 compound treatment 0.186 -0.0132 -0.41 0.173 -8.62E-4 -0.05 -0.322 -0.788 1987406 ChemDiv2_006405 Cc1csc2ncc(C(=O)NCc3cccs3)c(=O)n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D06 compound treatment 0.168 -0.0312 -0.96 0.143 -0.0309 -1.78 -1.9387 -0.9577 1987407 ChemDiv2_006406 Cc1nn(c2ccccc2)c3[nH]c(=O)cc(CCl)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D07 compound treatment 0.189 -0.0102 -0.31 0.164 -0.00986 -0.57 -0.6243 -0.9604 1987408 ChemDiv2_006407 Cc1cccc(NS(=O)(=O)c2c[nH]cn2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D08 compound treatment 0.223 0.0238 0.73 0.198 0.0241 1.39 1.5037 0.9548 1987409 ChemDiv2_006408 CC(C)(C)OC(=O)N1CCC(CC1)c2cc(O)n3ncc(C(=O)NCc4ccco4)c3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D09 compound treatment 0.186 -0.0132 -0.41 0.159 -0.0149 -0.86 -0.8938 -0.9414 1987410 ChemDiv2_006409 CC1CCCCN1S(=O)(=O)c2c[nH]cn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D10 compound treatment 0.187 -0.0122 -0.37 0.166 -0.00786 -0.45 -0.5861 -0.9955 1987411 ChemDiv2_006410 CCOC(=O)N1CCC(CC1)N2CC3(OC4C=C3)C(C4C(=O)Nc5ccc(C)c(F)c5)C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D11 compound treatment 0.193 -0.00619 -0.19 0.154 -0.0199 -1.15 -0.9458 -0.8133 1987412 ChemDiv2_006411 COc1cccc(c1)c2nn(C)c3sc(cc23)C(=O)NCCc4ccc(OC)c(OC)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D12 compound treatment 0.19 -0.00919 -0.28 0.167 -0.00686 -0.4 -0.4801 -0.9862 1987413 ChemDiv2_006412 OC(=O)c1ccc(cc1)N2C(c3c(n[nH]c3C2=O)c4ccccc4)c5cccnc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D13 compound treatment 0.173 -0.0262 -0.81 0.15 -0.0239 -1.38 -1.5441 -0.9673 1987414 ChemDiv2_006413 O=C(NC1CC1)c2cc3c(=O)[nH]c4ccccc4c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D14 compound treatment 0.189 -0.0102 -0.31 0.164 -0.00986 -0.57 -0.6243 -0.9604 1987415 ChemDiv2_006414 CCN1CCCC1CNC(=O)c2ccc(cc2)N3CCCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D15 compound treatment 0.185 -0.0142 -0.44 0.165 -0.00886 -0.51 -0.6705 -0.9968 1987416 ChemDiv2_006415 CCOC(=O)N1CCC(CC1)N2Cc3cccc(C(=O)Nc4ccc(OC)c(OC)c4)c3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D16 compound treatment 0.156 -0.0432 -1.33 0.132 -0.0419 -2.42 -2.6489 -0.9602 1987417 ChemDiv2_006416 Fc1ccccc1NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCC4)c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D17 compound treatment 0.189 -0.0102 -0.31 0.163 -0.0109 -0.63 -0.6652 -0.9485 1987418 ChemDiv2_006417 COCCN1Cc2cccc(C(=O)NC3CCCCCC3)c2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D18 compound treatment 0.183 -0.0162 -0.5 0.159 -0.0149 -0.86 -0.959 -0.9664 1987419 ChemDiv2_006418 CCN1CCN(CC1)C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D19 compound treatment 0.19 -0.00919 -0.28 0.167 -0.00686 -0.4 -0.4801 -0.9862 1987420 ChemDiv2_006419 COc1cc2nc(SCC#N)n3nc(CCn4c(C)nc5ccccc45)nc3c2cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D20 compound treatment 0.18 -0.0192 -0.59 0.155 -0.0189 -1.09 -1.1876 -0.9585 1987421 ChemDiv2_006420 O=C(NCCCN1CCCCC1)c2oc(=O)c3ccccc3c2c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D21 compound treatment 0.184 -0.0152 -0.47 0.155 -0.0189 -1.09 -1.1006 -0.9285 1987422 ChemDiv2_006421 Cc1nc2sc(C(N3CCc4ccccc4C3)c5ccccc5)c(O)n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D22 compound treatment 0.172 -0.0272 -0.84 0.115 -0.0589 -3.4 -2.9953 -0.8555 1987423 ChemDiv2_006422 Clc1ccc2cc3cc(oc3nc2c1)C(=O)NCCCN4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D23 compound treatment 0.186 -0.0132 -0.41 0.172 -0.00186 -0.11 -0.3628 -0.8647 1987424 ChemDiv2_006423 O=C(Cn1ncc2c(=O)oc3ccccc3c12)Nc4cccc(C#N)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 D24 compound treatment 0.202 0.00281 0.09 0.18 0.00614 0.35 0.3118 0.8546 1987425 ChemDiv2_006424 COc1ccc2nc3oc(cc3cc2c1)C(=O)Nc4ccc(F)cc4F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E01 mock treatment 0.191 -0.00819 -0.25 0.186 0.0121 0.7 0.3177 0.4265 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E02 mock treatment 0.192 -0.00719 -0.22 0.172 -0.00186 -0.11 -0.2324 -0.9452 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E03 compound treatment 0.192 -0.00719 -0.22 0.163 -0.0109 -0.63 -0.5999 -0.9019 1987426 ChemDiv2_006425 CCN1CCN(CC1)C(=O)c2cc(C)nn2c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E04 compound treatment 0.194 -0.00519 -0.16 0.178 0.00414 0.24 0.0562 0.1955 1987427 ChemDiv2_006426 CCOc1ccc(cc1)N(CC(=O)N2CCN(CC2)c3ccc(F)cc3)S(=O)(=O)c4c(C)noc4C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E05 compound treatment 0.184 -0.0152 -0.47 0.158 -0.0159 -0.92 -0.9781 -0.9511 1987428 ChemDiv2_006427 CN1CCN(CC1)C(=O)c2ccc3c(c2)N(Cc4ccccc4F)C(=O)c5ccccc5S3(=O)=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E06 compound treatment 0.183 -0.0162 -0.5 0.15 -0.0239 -1.38 -1.3266 -0.9053 1987429 ChemDiv2_006428 COc1cc(OC)c(NS(=O)(=O)c2coc(c2)C(=O)N)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E07 compound treatment 0.186 -0.0132 -0.41 0.178 0.00414 0.24 -0.1178 -0.2502 1987430 ChemDiv2_006429 CN(CCC#N)C(=O)c1ccc2S(=O)c3ccccc3C(=O)N(Cc4ccc(F)cc4)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E08 compound treatment 0.185 -0.0142 -0.44 0.155 -0.0189 -1.09 -1.0789 -0.9193 1987431 ChemDiv2_006430 CCOC(=O)c1cn(CC(=O)Nc2cccc(F)c2)nn1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E09 compound treatment 0.184 -0.0152 -0.47 0.155 -0.0189 -1.09 -1.1006 -0.9285 1987432 ChemDiv2_006431 CN(Cc1ccccc1)C(=O)CS(=O)(=O)Cc2nc(oc2C)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E10 compound treatment 0.189 -0.0102 -0.31 0.167 -0.00686 -0.4 -0.5018 -0.9932 1987433 ChemDiv2_006432 CCOC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3cc(C)ccc3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E11 compound treatment 0.196 -0.00319 -0.1 0.179 0.00514 0.3 0.1405 0.4496 1987434 ChemDiv2_006433 CC(C)NC(=O)CS(=O)Cc1nc(oc1C)c2cccc(C)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E12 compound treatment 0.191 -0.00819 -0.25 0.182 0.00814 0.47 0.1543 0.2894 1987435 ChemDiv2_006434 Clc1ccc2nc3CCCCc3c(SCC(=O)NCc4ccco4)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E13 compound treatment 0.193 -0.00619 -0.19 0.171 -0.00286 -0.17 -0.2515 -0.9975 1987436 ChemDiv2_006435 Cc1oc(nc1CSCC(=O)NCc2ccccc2)c3cccc(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E14 compound treatment 0.189 -0.0102 -0.31 0.167 -0.00686 -0.4 -0.5018 -0.9932 1987437 ChemDiv2_006436 O=C(CSc1c2CCCCc2nc3ccccc13)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E15 compound treatment 0.186 -0.0132 -0.41 0.152 -0.0219 -1.26 -1.1797 -0.8895 1987438 ChemDiv2_006437 Cc1oc(nc1CN2CCC(CC2)C(=O)NCCC3=CCCCC3)c4cccc(Cl)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E16 compound treatment 0.16 -0.0392 -1.21 0.161 -0.0129 -0.74 -1.3775 -0.973 1987439 ChemDiv2_006438 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)NCc4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E17 compound treatment 0.188 -0.0112 -0.34 0.172 -0.00186 -0.11 -0.3193 -0.8859 1987440 ChemDiv2_006439 Cc1oc(nc1CN2CCC(CC2)C(=O)N3CCc4ccccc4C3)c5ccc(Cl)cc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E18 compound treatment 0.202 0.00281 0.09 0.187 0.0131 0.76 0.5977 0.7826 1987441 ChemDiv2_006440 N=c1oc2c3CCCN4CCCc(cc2cc1C(=O)Nc5ccccc5)c43 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E19 compound treatment 0.183 -0.0162 -0.5 0.157 -0.0169 -0.97 -1.0407 -0.9515 1987442 ChemDiv2_006441 CC1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)c3ccccc3C)o2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E20 compound treatment 0.188 -0.0112 -0.34 0.16 -0.0139 -0.8 -0.8094 -0.9288 1987443 ChemDiv2_006442 CN(CC(=O)N(C)c1ccc(Br)cc1)S(=O)(=O)c2cccc3nsnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E21 compound treatment 0.192 -0.00719 -0.22 0.156 -0.0179 -1.03 -0.8858 -0.8396 1987444 ChemDiv2_006443 Cc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)NCc3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E22 compound treatment 0.184 -0.0152 -0.47 0.155 -0.0189 -1.09 -1.1006 -0.9285 1987445 ChemDiv2_006444 CCOC(=O)N1CCN(CC1)C(=O)C(NS(=O)(=O)c2cccc3nsnc23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E23 compound treatment 0.182 -0.0172 -0.53 0.158 -0.0159 -0.92 -1.0216 -0.9658 1987446 ChemDiv2_006445 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCN(CC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 E24 compound treatment 0.21 0.0108 0.33 0.198 0.0241 1.39 1.221 0.8519 1987447 ChemDiv2_006446 Cn1c(=O)n(C)c2nc(CN(Cc3ccccc3)Cc4ccccc4)n(CCCO)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F01 mock treatment 0.209 0.00981 0.3 0.177 0.00314 0.18 0.3415 0.9702 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F02 mock treatment 0.19 -0.00919 -0.28 0.176 0.00214 0.12 -0.1125 -0.3648 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F03 compound treatment 0.192 -0.00719 -0.22 0.152 -0.0219 -1.26 -1.0492 -0.8184 1987448 ChemDiv2_006447 CCn1c(CN2CCCCC2C)nc3n(C)c(=O)n(C)c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F04 compound treatment 0.191 -0.00819 -0.25 0.173 -8.62E-4 -0.05 -0.2133 -0.8308 1987449 ChemDiv2_006448 COc1cccc(NC(=O)Cn2ncc3c(=O)oc4ccccc4c23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F05 compound treatment 0.186 -0.0132 -0.41 0.168 -0.00586 -0.34 -0.5262 -0.996 1987450 ChemDiv2_006449 Cc1cc(NC(=O)c2cnc3sccn3c2=O)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F06 compound treatment 0.188 -0.0112 -0.34 0.16 -0.0139 -0.8 -0.8094 -0.9288 1987451 ChemDiv2_006450 CCOC(=O)CCc1c(C)c2c(C)nn(c3ccccc3)c2[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F07 compound treatment 0.201 0.00181 0.06 0.167 -0.00686 -0.4 -0.2408 -0.6017 1987452 ChemDiv2_006451 O=C1N(CC2N(CCc3ccccc23)S(=O)(=O)c4c[nH]cn4)C(=O)c5ccccc15 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F08 compound treatment 0.197 -0.00219 -0.07 0.17 -0.00386 -0.22 -0.2053 -0.8812 1987453 ChemDiv2_006452 COc1ccc(NC(=O)c2cnn3c(O)cc(nc23)C4CCN(CC4)C(=O)OC(C)(C)C)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F09 compound treatment 0.194 -0.00519 -0.16 0.173 -8.62E-4 -0.05 -0.148 -0.8857 1987454 ChemDiv2_006453 O=S(=O)(N1CCc2ccccc12)c3c[nH]cn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F10 compound treatment 0.189 -0.0102 -0.31 0.165 -0.00886 -0.51 -0.5835 -0.9722 1987455 ChemDiv2_006454 Fc1cccc(NC(=O)C2C3OC4(CN(CCCN5CCOCC5)C(=O)C24)C=C3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F11 compound treatment 0.174 -0.0252 -0.77 0.156 -0.0179 -1.03 -1.2773 -0.99 1987456 ChemDiv2_006455 COc1cccc(c1)c2nn(C)c3sc(cc23)C(=O)NC4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F12 compound treatment 0.188 -0.0112 -0.34 0.163 -0.0109 -0.63 -0.6869 -0.96 1987457 ChemDiv2_006456 O=C(N1CCOCC1)c2cccc(c2)N3CCCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F13 compound treatment 0.194 -0.00519 -0.16 0.161 -0.0129 -0.74 -0.6381 -0.8398 1987458 ChemDiv2_006457 CCOC(=O)c1cccc(NC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F14 compound treatment 0.157 -0.0422 -1.3 0.13 -0.0439 -2.53 -2.7089 -0.9517 1987459 ChemDiv2_006458 CSc1cccc(Nc2cc(C(=O)NCCN3CCOCC3)c4ccccc4n2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F15 compound treatment 0.197 -0.00219 -0.07 0.167 -0.00686 -0.4 -0.3278 -0.8155 1987460 ChemDiv2_006459 CCOC(=O)C1CCN(CC1)C(=O)c2cccc3CN(C4CCCCC4)C(=O)c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F16 compound treatment 0.105 -0.0942 -2.9 0.092 -0.0819 -4.73 -5.3917 -0.9723 1987461 ChemDiv2_006460 Fc1ccccc1NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccccc4)c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F17 compound treatment 0.202 0.00281 0.09 0.163 -0.0109 -0.63 -0.3825 -0.6039 1987462 ChemDiv2_006461 CCCN1Cc2cccc(C(=O)N3CCN(CC3)c4ccc(F)cc4)c2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F18 compound treatment 0.188 -0.0112 -0.34 0.16 -0.0139 -0.8 -0.8094 -0.9288 1987463 ChemDiv2_006462 CN1CCN(CCCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F19 compound treatment 0.193 -0.00619 -0.19 0.165 -0.00886 -0.51 -0.4965 -0.9092 1987464 ChemDiv2_006463 COc1cc2nc(SCC(=O)NCc3ccco3)n4nc(CCn5nc(C)cc5C)nc4c2cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F20 compound treatment 0.187 -0.0122 -0.37 0.159 -0.0149 -0.86 -0.872 -0.931 1987465 ChemDiv2_006464 O=C(Nc1ccc(cc1)S(=O)(=O)N2CCOCC2)c3oc(=O)c4ccccc4c3c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F21 compound treatment 0.18 -0.0192 -0.59 0.149 -0.0249 -1.44 -1.4327 -0.9228 1987466 ChemDiv2_006465 Cc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F22 compound treatment 0.19 -0.00919 -0.28 0.159 -0.0149 -0.86 -0.8068 -0.8927 1987467 ChemDiv2_006466 CCOc1ccc(CNC(=O)c2cc3cc4ccc(OC)cc4nc3o2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F23 compound treatment 0.187 -0.0122 -0.37 0.163 -0.0109 -0.63 -0.7087 -0.9697 1987468 ChemDiv2_006467 O=C(Cn1ncc2c(=O)oc3ccccc3c12)NC4CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 F24 compound treatment 0.196 -0.00319 -0.1 0.189 0.0151 0.87 0.5489 0.6239 1987469 ChemDiv2_006468 COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4OCOc4c3)c2N)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G01 mock treatment 0.19 -0.00919 -0.28 0.178 0.00414 0.24 -0.0308 -0.0832 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G02 mock treatment 0.191 -0.00819 -0.25 0.154 -0.0199 -1.15 -0.9893 -0.8423 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G03 compound treatment 0.186 -0.0132 -0.41 0.158 -0.0159 -0.92 -0.9346 -0.9328 1987470 ChemDiv2_006469 Cc1cc(C(=O)N2CCOCC2)n(n1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G04 compound treatment 0.194 -0.00519 -0.16 0.157 -0.0169 -0.97 -0.8015 -0.8121 1987471 ChemDiv2_006470 CCOc1ccc(cc1)N(CC(=O)NC2CCCC2)S(=O)(=O)c3c(C)noc3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G05 compound treatment 0.17 -0.0292 -0.9 0.144 -0.0299 -1.72 -1.8544 -0.9537 1987472 ChemDiv2_006471 Cc1cccc(CN2C(=O)c3ccccc3S(=O)(=O)c4ccc(cc24)C(=O)NCCN5CCCC5)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G06 compound treatment 0.186 -0.0132 -0.41 0.178 0.00414 0.24 -0.1178 -0.2502 1987473 ChemDiv2_006472 CC1CCC(CC1)NS(=O)(=O)c2ccc3N(CCc3c2)C(=O)CCCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G07 compound treatment 0.169 -0.0302 -0.93 0.144 -0.0299 -1.72 -1.8761 -0.9578 1987474 ChemDiv2_006473 CC1CCCCN1CCNC(=O)c2ccc3S(=O)c4ccccc4C(=O)N(Cc5ccccc5F)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G08 compound treatment 0.187 -0.0122 -0.37 0.16 -0.0139 -0.8 -0.8312 -0.9402 1987475 ChemDiv2_006474 CCc1ccc(cc1)n2c(nc3ccccc3c2=O)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G09 compound treatment 0.189 -0.0102 -0.31 0.164 -0.00986 -0.57 -0.6243 -0.9604 1987476 ChemDiv2_006475 Cc1oc(nc1CS(=O)(=O)CC(=O)Nc2c(C)cccc2C)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G10 compound treatment 0.193 -0.00619 -0.19 0.162 -0.0119 -0.69 -0.619 -0.8705 1987477 ChemDiv2_006476 O=c1cc(Cc2nnc(SCc3ccccc3)n2c4ccccc4)[nH]c(=O)[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G11 compound treatment 0.178 -0.0212 -0.65 0.158 -0.0159 -0.92 -1.1086 -0.9861 1987478 ChemDiv2_006477 Cc1oc(nc1CS(=O)CC(=O)NCc2ccc(C)cc2)c3cccc(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G12 compound treatment 0.187 -0.0122 -0.37 0.164 -0.00986 -0.57 -0.6678 -0.9794 1987479 ChemDiv2_006478 CCC1CCCCN1C(=O)CSc2c3CCCc3nc4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G13 compound treatment 0.192 -0.00719 -0.22 0.181 0.00714 0.41 0.1352 0.2891 1987480 ChemDiv2_006479 Cc1oc(nc1CSCC(=O)N2CCOCC2)c3cccc(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G14 compound treatment 0.179 -0.0202 -0.62 0.158 -0.0159 -0.92 -1.0869 -0.982 1987481 ChemDiv2_006480 CCN1CCCC1CNC(=O)CSc2c3CCCCc3nc4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G15 compound treatment 0.196 -0.00319 -0.1 0.164 -0.00986 -0.57 -0.4721 -0.8168 1987482 ChemDiv2_006481 Cc1oc(nc1CN2CCC(CC2)C(=O)NC3CCCCC3)c4cccc(Br)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G16 compound treatment 0.172 -0.0272 -0.84 0.147 -0.0269 -1.55 -1.6883 -0.9579 1987483 ChemDiv2_006482 CCC1CCCCN1CCCNC(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G17 compound treatment 0.176 -0.0232 -0.71 0.162 -0.0119 -0.69 -0.9887 -0.9998 1987484 ChemDiv2_006483 CC1CCCN(CCCNC(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G18 compound treatment 0.184 -0.0152 -0.47 0.161 -0.0129 -0.74 -0.8556 -0.975 1987485 ChemDiv2_006484 CCOC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c3ccc(cc13)C(=O)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G19 compound treatment 0.176 -0.0232 -0.71 0.17 -0.00386 -0.22 -0.662 -0.886 1987486 ChemDiv2_006485 Cc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)N3CCC4(CC3)OCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G20 compound treatment 0.169 -0.0302 -0.93 0.141 -0.0329 -1.9 -1.9986 -0.9459 1987487 ChemDiv2_006486 O=C(NCC1COc2ccccc2O1)C(NS(=O)(=O)c3cccc4nsnc34)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G21 compound treatment 0.175 -0.0242 -0.74 0.166 -0.00786 -0.45 -0.8471 -0.972 1987488 ChemDiv2_006487 Cc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)N3CCc4ccccc4C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G22 compound treatment 0.179 -0.0202 -0.62 0.166 -0.00786 -0.45 -0.7601 -0.9882 1987489 ChemDiv2_006488 CCOC(=O)c1nn(c2ccc(F)cc2)c(=O)c3c(NC(=O)c4cc(OC)c(OC)c(OC)c4)scc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G23 compound treatment 0.185 -0.0142 -0.44 0.152 -0.0219 -1.26 -1.2014 -0.8993 1987490 ChemDiv2_006489 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCC(CC3)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 G24 compound treatment 0.197 -0.00219 -0.07 0.17 -0.00386 -0.22 -0.2053 -0.8812 1987491 ChemDiv2_006490 Cn1c(=O)n(C)c2nc(CN3CCCCC3)n(CC(=O)N)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H01 mock treatment 0.191 -0.00819 -0.25 0.175 0.00114 0.07 -0.1316 -0.5056 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H02 mock treatment 0.187 -0.0122 -0.37 0.172 -0.00186 -0.11 -0.3411 -0.8747 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H03 compound treatment 0.183 -0.0162 -0.5 0.148 -0.0259 -1.49 -1.4083 -0.8944 1987492 ChemDiv2_006491 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)NC(C(C)C)C(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H04 compound treatment 0.182 -0.0172 -0.53 0.165 -0.00886 -0.51 -0.7357 -0.9999 1987493 ChemDiv2_006492 O=C(Cn1ncc2c(=O)oc3ccccc3c12)Nc4ccc(Oc5ccccc5)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H05 compound treatment 0.188 -0.0112 -0.34 0.166 -0.00786 -0.45 -0.5644 -0.9906 1987494 ChemDiv2_006493 O=C(Nc1ccccc1)c2cnc3sccn3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H06 compound treatment 0.183 -0.0162 -0.5 0.156 -0.0179 -1.03 -1.0816 -0.9441 1987495 ChemDiv2_006494 OC(=O)Cc1cnc(o1)c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H07 compound treatment 0.182 -0.0172 -0.53 0.166 -0.00786 -0.45 -0.6949 -0.9971 1987496 ChemDiv2_006495 O=S(=O)(N1CCCCC1)c2c[nH]cn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H08 compound treatment 0.19 -0.00919 -0.28 0.165 -0.00886 -0.51 -0.5617 -0.9608 1128390 ChemDiv2_006496 O=C1N(CCN2CCOCC2)C(=O)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H09 compound treatment 0.189 -0.0102 -0.31 0.165 -0.00886 -0.51 -0.5835 -0.9722 1987497 ChemDiv2_006497 CCN(c1ccccc1)S(=O)(=O)c2c[nH]cn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H10 compound treatment 0.196 -0.00319 -0.1 0.177 0.00314 0.18 0.0588 0.2856 1987498 ChemDiv2_006498 CCOc1ccc(NC(=O)C2C3OC4(CN(C(C(C)C)C(=O)OC)C(=O)C24)C=C3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H11 compound treatment 0.193 -0.00619 -0.19 0.169 -0.00486 -0.28 -0.3331 -0.982 1987499 ChemDiv2_006499 COc1ccc(cc1)n2nc(C(=O)N(C)c3ccc(OC)cc3OC)c4c5ccccc5n(C)c4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H12 compound treatment 0.184 -0.0152 -0.47 0.174 1.38E-4 0.01 -0.3246 -0.6949 1987500 ChemDiv2_006500 CNC(=O)c1cccc(c1)N2CCCC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H13 compound treatment 0.184 -0.0152 -0.47 0.161 -0.0129 -0.74 -0.8556 -0.975 1987501 ChemDiv2_006501 CC(C)CCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H14 compound treatment 0.188 -0.0112 -0.34 0.167 -0.00686 -0.4 -0.5236 -0.9975 1987502 ChemDiv2_006502 COc1ccc(Nc2cc(C(=O)NCC3CCCO3)c4ccccc4n2)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H15 compound treatment 0.181 -0.0182 -0.56 0.171 -0.00286 -0.17 -0.5124 -0.8785 1987503 ChemDiv2_006503 COCCN1Cc2cccc(C(=O)NCC3CCN(CC(C)C)C3)c2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H16 compound treatment 0.122 -0.0772 -2.37 0.117 -0.0569 -3.28 -4.0009 -0.9873 1987504 ChemDiv2_006504 CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCCC4)c(=O)c3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H17 compound treatment 0.185 -0.0142 -0.44 0.169 -0.00486 -0.28 -0.5071 -0.9773 1987505 ChemDiv2_006505 CC(C)CN1CCC(CNC(=O)c2cccc3CN(Cc4cccnc4)C(=O)c32)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H18 compound treatment 0.179 -0.0202 -0.62 0.161 -0.0129 -0.74 -0.9643 -0.996 1987506 ChemDiv2_006506 COc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)N3CCN(C)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H19 compound treatment 0.198 -0.00119 -0.04 0.16 -0.0139 -0.8 -0.592 -0.7386 1987507 ChemDiv2_006507 CC(=O)N1CCCc2cc(ccc12)S(=O)(=O)N3CCC(=CC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H20 compound treatment 0.182 -0.0172 -0.53 0.15 -0.0239 -1.38 -1.3484 -0.9134 1738809 ChemDiv2_006508 O=C(N1CCOCC1)c2oc(=O)c3ccccc3c2c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H21 compound treatment 0.189 -0.0102 -0.31 0.168 -0.00586 -0.34 -0.461 -0.9992 1987508 ChemDiv2_006509 COc1cccc(c1)N2CCN(CC2)C(=O)CN(c3ccc(C)cc3)S(=O)(=O)c4c(C)n[nH]c4C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H22 compound treatment 0.18 -0.0192 -0.59 0.155 -0.0189 -1.09 -1.1876 -0.9585 1987509 ChemDiv2_006510 CCc1ccccc1NC(=O)c2cc3cc4ccc(OC)cc4nc3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H23 compound treatment 0.188 -0.0112 -0.34 0.163 -0.0109 -0.63 -0.6869 -0.96 1987510 ChemDiv2_006511 O=C(Cn1ncc2c(=O)oc3ccccc3c12)NCCCN4CCCC4=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 H24 compound treatment 0.195 -0.00419 -0.13 0.164 -0.00986 -0.57 -0.4939 -0.8456 1987511 ChemDiv2_006512 Nc1c(nnn1CC(=O)Nc2ccccc2)C(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I01 mock treatment 0.194 -0.00519 -0.16 0.178 0.00414 0.24 0.0562 0.1955 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I02 mock treatment 0.192 -0.00719 -0.22 0.164 -0.00986 -0.57 -0.5591 -0.915 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I03 compound treatment 0.194 -0.00519 -0.16 0.163 -0.0109 -0.63 -0.5564 -0.8596 1987512 ChemDiv2_006513 Cc1cc(C(=O)NC2CC2)n(n1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I04 compound treatment 0.188 -0.0112 -0.34 0.161 -0.0129 -0.74 -0.7686 -0.9388 1987513 ChemDiv2_006514 COc1ccc(cc1)N(CC(=O)N2CCc3ccccc23)S(=O)(=O)c4c(C)n[nH]c4C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I05 compound treatment 0.19 -0.00919 -0.28 0.165 -0.00886 -0.51 -0.5617 -0.9608 1987514 ChemDiv2_006515 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc3c(c2)N(CC)C(=O)c4ccccc4S3(=O)=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I06 compound treatment 0.189 -0.0102 -0.31 0.164 -0.00986 -0.57 -0.6243 -0.9604 1987515 ChemDiv2_006516 CC1CCCN(C1)S(=O)(=O)c2ccc3N(CCc3c2)C(=O)CCCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I07 compound treatment 0.173 -0.0262 -0.81 0.158 -0.0159 -0.92 -1.2173 -0.9979 1987516 ChemDiv2_006517 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc3S(=O)c4ccccc4C(=O)N(Cc5ccccc5F)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I08 compound treatment 0.185 -0.0142 -0.44 0.176 0.00214 0.12 -0.2212 -0.4878 1987517 ChemDiv2_006518 O=C(N1CCN(CC1)c2nc3ccccc3c(=O)n2c4ccccc4)c5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I09 compound treatment 0.196 -0.00319 -0.1 0.176 0.00214 0.12 0.018 0.1142 1987518 ChemDiv2_006519 Cc1oc(nc1CS(=O)CC(=O)N2CCc3ccccc23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I10 compound treatment 0.191 -0.00819 -0.25 0.178 0.00414 0.24 -0.009 -0.0261 1987519 ChemDiv2_006520 O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3ccccc3)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I11 compound treatment 0.182 -0.0172 -0.53 0.184 0.0101 0.59 0.0403 0.0511 1987520 ChemDiv2_006521 Cc1oc(nc1CS(=O)CC(=O)N2CCCCC2)c3cccc(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I12 compound treatment 0.195 -0.00419 -0.13 0.183 0.00914 0.53 0.2821 0.5193 1987521 ChemDiv2_006522 COc1cccc(NC(=O)CSc2c3CCCc3nc4ccccc24)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I13 compound treatment 0.184 -0.0152 -0.47 0.181 0.00714 0.41 -0.0388 -0.0622 1987522 ChemDiv2_006523 CCN1CCN(CC1)C(=O)CSCc2nc(oc2C)c3ccc(CC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I14 compound treatment 0.19 -0.00919 -0.28 0.182 0.00814 0.47 0.1326 0.2417 1987523 ChemDiv2_006524 CC(C)NC(=O)CSc1c2CCCCc2nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I15 compound treatment 0.185 -0.0142 -0.44 0.154 -0.0199 -1.15 -1.1197 -0.9123 1987524 ChemDiv2_006525 CCc1ccc(cc1)c2nc(CN3CCC(CC3)C(=O)NCc4cccs4)c(C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I16 compound treatment 0.176 -0.0232 -0.71 0.16 -0.0139 -0.8 -1.0704 -0.9983 1987525 ChemDiv2_006526 CN1CCN(CCCNC(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I17 compound treatment 0.179 -0.0202 -0.62 0.151 -0.0229 -1.32 -1.3727 -0.9408 1987526 ChemDiv2_006527 Clc1cccc(Cl)c1S(=O)(=O)Cc2ccc(o2)C(=O)NCCN3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I18 compound treatment 0.175 -0.0242 -0.74 0.176 0.00214 0.12 -0.4387 -0.5818 1987527 ChemDiv2_006528 CC(C)(C)C(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c3ccc(cc13)C(=O)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I19 compound treatment 0.188 -0.0112 -0.34 0.186 0.0121 0.7 0.2524 0.3233 1987528 ChemDiv2_006529 CCCCN(C)C(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I20 compound treatment 0.189 -0.0102 -0.31 0.174 1.38E-4 0.01 -0.2159 -0.6889 1987529 ChemDiv2_006530 O=C(C(Cc1ccccc1)NS(=O)(=O)c2cccc3nsnc23)N4CCN(CC4)C(=O)c5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I21 compound treatment 0.19 -0.00919 -0.28 0.169 -0.00486 -0.28 -0.3984 -1.0 1987530 ChemDiv2_006531 Cc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I22 compound treatment 0.186 -0.0132 -0.41 0.156 -0.0179 -1.03 -1.0163 -0.9168 1987531 ChemDiv2_006532 CCOC(=O)c1nn(c2ccccc2)c(=O)c3c(NC(=O)C(C)C)scc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I23 compound treatment 0.182 -0.0172 -0.53 0.161 -0.0129 -0.74 -0.8991 -0.9861 1987532 ChemDiv2_006533 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NC3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 I24 compound treatment 0.182 -0.0172 -0.53 0.177 0.00314 0.18 -0.2456 -0.4395 1987533 ChemDiv2_006534 Cn1c(=O)n(C)c2nc(CN(Cc3ccccc3)Cc4ccccc4)n(CC(=O)N)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J01 mock treatment 0.189 -0.0102 -0.31 0.175 0.00114 0.07 -0.1751 -0.5469 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J02 mock treatment 0.189 -0.0102 -0.31 0.173 -8.62E-4 -0.05 -0.2568 -0.8093 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J03 compound treatment 0.187 -0.0122 -0.37 0.162 -0.0119 -0.69 -0.7495 -0.9597 1987534 ChemDiv2_006535 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)NC(C(C)C)C(=O)N3CCN(CC3)c4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J04 compound treatment 0.179 -0.0202 -0.62 0.157 -0.0169 -0.97 -1.1277 -0.9764 1987535 ChemDiv2_006536 O=C(Cn1ncc2c(=O)oc3ccccc3c12)Nc4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J05 compound treatment 0.179 -0.0202 -0.62 0.149 -0.0249 -1.44 -1.4544 -0.9297 1987536 ChemDiv2_006537 O=C(N(Cc1ccccc1)c2ccccn2)c3cnc4sccn4c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J06 compound treatment 0.184 -0.0152 -0.47 0.158 -0.0159 -0.92 -0.9781 -0.9511 1987537 ChemDiv2_006538 CCCN1Cc2cccc(c3nc(C)c(o3)C(=O)OCC)c2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J07 compound treatment 0.187 -0.0122 -0.37 0.164 -0.00986 -0.57 -0.6678 -0.9794 1987538 ChemDiv2_006539 CN(c1cccc(C)c1)S(=O)(=O)c2c[nH]cn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J08 compound treatment 0.182 -0.0172 -0.53 0.16 -0.0139 -0.8 -0.9399 -0.9797 1987539 ChemDiv2_006540 CCOC(=O)CN1CC2(OC3C=C2)C(C3C(=O)N4CCCC4)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J09 compound treatment 0.186 -0.0132 -0.41 0.153 -0.0209 -1.2 -1.1388 -0.8957 1987540 ChemDiv2_006541 Clc1cccc(NS(=O)(=O)c2c[nH]cn2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J10 compound treatment 0.185 -0.0142 -0.44 0.152 -0.0219 -1.26 -1.2014 -0.8993 1150387 ChemDiv2_006542 CCOC(=O)CN1CC2(OC3C=C2)C(C3C(=O)O)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J11 compound treatment 0.189 -0.0102 -0.31 0.159 -0.0149 -0.86 -0.8285 -0.9067 1987541 ChemDiv2_006543 COc1ccc(cc1)n2nc(C(=O)N3CCCCC3C)c4c5ccccc5n(C)c4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J12 compound treatment 0.184 -0.0152 -0.47 0.168 -0.00586 -0.34 -0.5697 -0.9875 1987542 ChemDiv2_006544 O=C(NCc1ccccc1)c2cccc(c2)N3CCCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J13 compound treatment 0.186 -0.0132 -0.41 0.159 -0.0149 -0.86 -0.8938 -0.9414 1987543 ChemDiv2_006545 CCc1ccc(NC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J14 compound treatment 0.175 -0.0242 -0.74 0.144 -0.0299 -1.72 -1.7456 -0.9293 1987544 ChemDiv2_006546 COc1ccc(Nc2cc(C(=O)NCCCN3CCOCC3)c4ccccc4n2)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J15 compound treatment 0.187 -0.0122 -0.37 0.16 -0.0139 -0.8 -0.8312 -0.9402 1987545 ChemDiv2_006547 CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc3CN(CCOC)C(=O)c32)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J16 compound treatment 0.107 -0.0922 -2.84 0.101 -0.0729 -4.21 -4.9806 -0.9815 1987546 ChemDiv2_006548 CCc1ccccc1NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4cccnc4)c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J17 compound treatment 0.183 -0.0162 -0.5 0.167 -0.00686 -0.4 -0.6323 -0.9936 1987547 ChemDiv2_006549 CCOc1ccc(CCNC(=O)c2cccc3CN(Cc4cccnc4)C(=O)c32)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J18 compound treatment 0.178 -0.0212 -0.65 0.153 -0.0209 -1.2 -1.3128 -0.9583 1987548 ChemDiv2_006550 COc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)NCCCN3CC(C)CC(C)C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J19 compound treatment 0.186 -0.0132 -0.41 0.156 -0.0179 -1.03 -1.0163 -0.9168 1987549 ChemDiv2_006551 CC(=O)N1CCCc2cc(ccc12)S(=O)(=O)NCc3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J20 compound treatment 0.187 -0.0122 -0.37 0.158 -0.0159 -0.92 -0.9129 -0.9222 1987550 ChemDiv2_006552 O=C(N1CCN(CC1)C(=O)c2oc(=O)c3ccccc3c2c4ccccc4)c5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J21 compound treatment 0.177 -0.0222 -0.68 0.162 -0.0119 -0.69 -0.967 -1.0 1987551 ChemDiv2_006553 CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c3c(C)n[nH]c3C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J22 compound treatment 0.174 -0.0252 -0.77 0.145 -0.0289 -1.67 -1.7265 -0.9392 1987552 ChemDiv2_006554 CCCCN(CC)C(=O)c1cc2cc3ccc(OC)cc3nc2o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J23 compound treatment 0.183 -0.0162 -0.5 0.156 -0.0179 -1.03 -1.0816 -0.9441 1987553 ChemDiv2_006555 C=CCN(C(=O)Cn1ncc2c(=O)oc3ccccc3c12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 J24 compound treatment 0.2 8.13E-4 0.02 0.167 -0.00686 -0.4 -0.2626 -0.6612 1987554 ChemDiv2_006556 CCOC(=O)C(C)(C)Sc1nc(O)c2cnn(c3ccc(C)c(C)c3)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K01 mock treatment 0.208 0.00881 0.27 0.181 0.00714 0.41 0.4832 0.9793 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K02 mock treatment 0.197 -0.00219 -0.07 0.171 -0.00286 -0.17 -0.1645 -0.9215 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K03 compound treatment 0.191 -0.00819 -0.25 0.163 -0.0109 -0.63 -0.6217 -0.9196 1987555 ChemDiv2_006557 CCN(CC)C(=O)c1ccc2S(=O)CC(=O)N(Cc3ccccc3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K04 compound treatment 0.191 -0.00819 -0.25 0.159 -0.0149 -0.86 -0.7851 -0.8775 1987556 ChemDiv2_006558 COc1ccc(cc1)N(CC(=O)N2CCc3ccccc23)S(=O)(=O)c4c(C)nn(C)c4C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K05 compound treatment 0.19 -0.00919 -0.28 0.153 -0.0209 -1.2 -1.0518 -0.8499 1987557 ChemDiv2_006559 CCN1C(=O)c2ccccc2S(=O)c3ccc(cc13)C(=O)N4CCc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K06 compound treatment 0.198 -0.00119 -0.04 0.171 -0.00286 -0.17 -0.1427 -0.843 1987558 ChemDiv2_006560 OC(=O)CCCC(=O)N1CCc2cc(ccc12)S(=O)(=O)N3CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K07 compound treatment 0.159 -0.0402 -1.24 0.131 -0.0429 -2.48 -2.6245 -0.9485 1987559 ChemDiv2_006561 CC1CN(CCN1c2cccc(C)c2)C(=O)CS(=O)(=O)Cc3nc(oc3C)c4ccccc4F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K08 compound treatment 0.191 -0.00819 -0.25 0.17 -0.00386 -0.22 -0.3358 -0.9982 1159794 ChemDiv2_006562 O=c1n(c2ccccc2)c(nc3ccccc13)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K09 compound treatment 0.186 -0.0132 -0.41 0.172 -0.00186 -0.11 -0.3628 -0.8647 1987560 ChemDiv2_006563 COc1ccc(cc1OC)c2nc(CS(=O)CC(=O)NC3CCCc4ccccc34)c(C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K10 compound treatment 0.193 -0.00619 -0.19 0.169 -0.00486 -0.28 -0.3331 -0.982 1987561 ChemDiv2_006564 O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3ccccc3)Nc4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K11 compound treatment 0.189 -0.0102 -0.31 0.156 -0.0179 -1.03 -0.9511 -0.8821 1987562 ChemDiv2_006565 Cc1ccsc1c2nc(CSCC(=O)NCc3ccc4OCOc4c3)c(C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K12 compound treatment 0.189 -0.0102 -0.31 0.164 -0.00986 -0.57 -0.6243 -0.9604 1987563 ChemDiv2_006566 Fc1ccccc1NC(=O)CSc2c3CCCc3nc4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K13 compound treatment 0.192 -0.00719 -0.22 0.161 -0.0129 -0.74 -0.6816 -0.8794 1987564 ChemDiv2_006567 CSc1ccc(cc1)c2nc(CSCC(=O)N(C)Cc3ccccc3)c(C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K14 compound treatment 0.173 -0.0262 -0.81 0.149 -0.0249 -1.44 -1.5849 -0.9626 1987565 ChemDiv2_006568 Cc1cccc(NC(=O)CSc2c3CCCCc3nc4ccccc24)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K15 compound treatment 0.187 -0.0122 -0.37 0.155 -0.0189 -1.09 -1.0354 -0.8987 1987566 ChemDiv2_006569 CCc1ccc(cc1)c2nc(CN3CCC(CC3)C(=O)NC(C)C)c(C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K16 compound treatment 0.178 -0.0212 -0.65 0.162 -0.0119 -0.69 -0.9452 -0.9997 1987567 ChemDiv2_006570 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K17 compound treatment 0.178 -0.0212 -0.65 0.155 -0.0189 -1.09 -1.2311 -0.9698 1987568 ChemDiv2_006571 Clc1cccc(Cl)c1S(=O)(=O)Cc2ccc(o2)C(=O)NCCCN3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K18 compound treatment 0.191 -0.00819 -0.25 0.16 -0.0139 -0.8 -0.7442 -0.8867 1987569 ChemDiv2_006572 Cc1cc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c4ccc(cc24)C(=O)NC5CCCCC5)[nH]n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K19 compound treatment 0.177 -0.0222 -0.68 0.156 -0.0179 -1.03 -1.212 -0.9799 1987570 ChemDiv2_006573 Cc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)N3CCN(Cc4ccccc4)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K20 compound treatment 0.19 -0.00919 -0.28 0.171 -0.00286 -0.17 -0.3167 -0.9674 1987571 ChemDiv2_006574 COc1cccc(CNC(=O)C(NS(=O)(=O)c2cccc3nsnc23)c4ccccc4)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K21 compound treatment 0.177 -0.0222 -0.68 0.151 -0.0229 -1.32 -1.4162 -0.9528 1987572 ChemDiv2_006575 O=C(NCc1ccccc1)c2ccc(CS(=O)(=O)c3ccccc3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K22 compound treatment 0.137 -0.0622 -1.91 0.113 -0.0609 -3.52 -3.8381 -0.9591 1987573 ChemDiv2_006576 OC1=C2C(Sc3ccccc3N=C2c4ccccc14)c5ccc(O)cc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K23 compound treatment 0.18 -0.0192 -0.59 0.164 -0.00986 -0.57 -0.8201 -0.9998 1987574 ChemDiv2_006577 CN(Cc1ccccc1)S(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 K24 compound treatment 0.195 -0.00419 -0.13 0.183 0.00914 0.53 0.2821 0.5193 1987575 ChemDiv2_006578 CCOC(=O)Cn1c(CN2CC(C)OC(C)C2)nc3n(C)c(=O)n(C)c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L01 mock treatment 0.19 -0.00919 -0.28 0.194 0.0201 1.16 0.6227 0.5202 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L02 mock treatment 0.194 -0.00519 -0.16 0.164 -0.00986 -0.57 -0.5156 -0.8716 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L03 compound treatment 0.19 -0.00919 -0.28 0.163 -0.0109 -0.63 -0.6434 -0.9351 1987576 ChemDiv2_006579 COc1ccc(Cl)cc1NC(=O)c2cnc3scc(C)n3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L04 compound treatment 0.185 -0.0142 -0.44 0.187 0.0131 0.76 0.228 0.2605 1987577 ChemDiv2_006580 OC(=O)C1C2OC3(CN(CC4CCCO4)C(=O)C13)C=C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L05 compound treatment 0.199 -1.87E-4 -0.01 0.183 0.00914 0.53 0.3691 0.6993 1987578 ChemDiv2_006581 CC1CCCCN1C(=O)c2cnc3sccn3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L06 compound treatment 0.193 -0.00619 -0.19 0.171 -0.00286 -0.17 -0.2515 -0.9975 1987579 ChemDiv2_006582 NC(=O)c1cccc2CN(C3CCCCC3)C(=O)c21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L07 compound treatment 0.194 -0.00519 -0.16 0.181 0.00714 0.41 0.1787 0.4043 1987580 ChemDiv2_006583 O=S(=O)(Nc1ccc2OCCOc2c1)c3c[nH]cn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L08 compound treatment 0.186 -0.0132 -0.41 0.173 -8.62E-4 -0.05 -0.322 -0.788 1987581 ChemDiv2_006584 CCOC(=O)CN1CC2(OC3C=C2)C(C3C(=O)N4CCN(CC4)c5ccc(F)cc5)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L09 compound treatment 0.169 -0.0302 -0.93 0.147 -0.0269 -1.55 -1.7536 -0.9699 1987582 ChemDiv2_006585 CCCN1CCN(CCCNC(=O)c2cc3c(nn(C)c3s2)c4ccc(OC)c(OC)c4)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L10 compound treatment 0.189 -0.0102 -0.31 0.175 0.00114 0.07 -0.1751 -0.5469 1774294 ChemDiv2_006586 Cc1[nH]c(=O)[nH]c1CN2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L11 compound treatment 0.198 -0.00119 -0.04 0.165 -0.00886 -0.51 -0.3878 -0.7556 1987583 ChemDiv2_006587 COc1ccc(cc1)n2nc(C(=O)N3CCCC3)c4c5ccccc5n(C)c4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L12 compound treatment 0.191 -0.00819 -0.25 0.181 0.00714 0.41 0.1135 0.2349 1987584 ChemDiv2_006588 CC1CCCCC1NC(=O)c2cccc(c2)N3CCCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L13 compound treatment 0.197 -0.00219 -0.07 0.173 -8.62E-4 -0.05 -0.0828 -0.989 1987585 ChemDiv2_006589 Fc1ccc(CNC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L14 compound treatment 0.187 -0.0122 -0.37 0.164 -0.00986 -0.57 -0.6678 -0.9794 1788995 ChemDiv2_006590 COc1ccc(Nc2cc(C(=O)N3CCCCC3)c4ccccc4n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L15 compound treatment 0.188 -0.0112 -0.34 0.167 -0.00686 -0.4 -0.5236 -0.9975 1987586 ChemDiv2_006591 COCCN1Cc2cccc(C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4)c2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L16 compound treatment 0.144 -0.0552 -1.7 0.144 -0.0299 -1.72 -2.4198 -1.0 1987587 ChemDiv2_006592 COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCCC4)c(=O)c3c2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L17 compound treatment 0.187 -0.0122 -0.37 0.165 -0.00886 -0.51 -0.627 -0.9883 1987588 ChemDiv2_006593 O=C(N1CCN(CC1)c2ccccc2)c3cccc4CN(Cc5cccnc5)C(=O)c43 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L18 compound treatment 0.18 -0.0192 -0.59 0.163 -0.0109 -0.63 -0.8609 -0.9995 1987589 ChemDiv2_006594 COc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)NCCN3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L19 compound treatment 0.182 -0.0172 -0.53 0.171 -0.00286 -0.17 -0.4907 -0.8859 1987590 ChemDiv2_006595 CC(=O)N1CCCc2cc(ccc12)S(=O)(=O)Nc3cc(C)[nH]n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L20 compound treatment 0.183 -0.0162 -0.5 0.159 -0.0149 -0.86 -0.959 -0.9664 1987591 ChemDiv2_006596 CCCN1CCN(CC1)C(=O)c2oc(=O)c3ccccc3c2c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L21 compound treatment 0.193 -0.00619 -0.19 0.174 1.38E-4 0.01 -0.1289 -0.6769 1987592 ChemDiv2_006597 Cc1noc(C)c1S(=O)(=O)Nc2ccc(cc2)C(=O)N3CCc4ccccc4C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L22 compound treatment 0.17 -0.0292 -0.9 0.155 -0.0189 -1.09 -1.4051 -0.9954 1987593 ChemDiv2_006598 COc1ccc2cc3cc(oc3nc2c1)C(=O)NCCN4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L23 compound treatment 0.191 -0.00819 -0.25 0.168 -0.00586 -0.34 -0.4175 -0.9894 1987594 ChemDiv2_006599 CCN(C(=O)Cn1ncc2c(=O)oc3ccccc3c12)c4cc(OC)ccc4OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 L24 compound treatment 0.199 -1.87E-4 -0.01 0.173 -8.62E-4 -0.05 -0.0393 -0.7838 1987595 ChemDiv2_006600 Cc1ccc(cc1)n2ncc3c(O)nc(SCC(=O)NCc4ccco4)nc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M01 mock treatment 0.201 0.00181 0.06 0.181 0.00714 0.41 0.3309 0.7955 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M02 mock treatment 0.188 -0.0112 -0.34 0.158 -0.0159 -0.92 -0.8911 -0.9106 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M03 compound treatment 0.177 -0.0222 -0.68 0.149 -0.0249 -1.44 -1.4979 -0.9422 1987596 ChemDiv2_006601 CCN1CCCC1CNC(=O)c2ccc3c(c2)N(Cc4ccccc4)C(=O)c5ccccc5S3(=O)=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M04 compound treatment 0.194 -0.00519 -0.16 0.168 -0.00586 -0.34 -0.3522 -0.9411 1987597 ChemDiv2_006602 Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M05 compound treatment 0.19 -0.00919 -0.28 0.169 -0.00486 -0.28 -0.3984 -1.0 1987598 ChemDiv2_006603 O=C(NCc1ccccc1)c2ccc3S(=O)c4ccccc4C(=O)N(Cc5ccccc5)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M06 compound treatment 0.187 -0.0122 -0.37 0.169 -0.00486 -0.28 -0.4636 -0.9899 1987599 ChemDiv2_006604 Cn1c(=O)c(=O)n(C)c2cc(ccc12)S(=O)(=O)NCCN3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M07 compound treatment 0.193 -0.00619 -0.19 0.165 -0.00886 -0.51 -0.4965 -0.9092 1987600 ChemDiv2_006605 Cc1oc(nc1CS(=O)(=O)CC(=O)N2CCc3ccccc3C2)c4ccccc4F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M08 compound treatment 0.184 -0.0152 -0.47 0.165 -0.00886 -0.51 -0.6922 -0.999 1987601 ChemDiv2_006606 CCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M09 compound treatment 0.187 -0.0122 -0.37 0.167 -0.00686 -0.4 -0.5453 -0.9996 1987602 ChemDiv2_006607 Cc1oc(nc1CS(=O)CC(=O)NCCN2CCCC2)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M10 compound treatment 0.193 -0.00619 -0.19 0.182 0.00814 0.47 0.1978 0.3901 1987603 ChemDiv2_006608 O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3ccccc3)N4CCCc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M11 compound treatment 0.189 -0.0102 -0.31 0.175 0.00114 0.07 -0.1751 -0.5469 1987604 ChemDiv2_006609 Cc1ccsc1c2nc(CSCC(=O)N3CCC4(CC3)OCCO4)c(C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M12 compound treatment 0.2 8.13E-4 0.02 0.176 0.00214 0.12 0.105 0.8333 1987605 ChemDiv2_006610 Cn1nc(c2ccc(Cl)cc2)c3cc(sc13)C(=O)Nc4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M13 compound treatment 0.196 -0.00319 -0.1 0.16 -0.0139 -0.8 -0.6355 -0.7878 1987606 ChemDiv2_006611 Cc1oc(nc1CSCC(=O)NC2CC2)c3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M14 compound treatment 0.199 -1.87E-4 -0.01 0.196 0.0221 1.28 0.9001 0.7039 1987607 ChemDiv2_006612 Cn1nc(c2ccccc2F)c3cc(sc13)C(=O)NCc4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M15 compound treatment 0.187 -0.0122 -0.37 0.165 -0.00886 -0.51 -0.627 -0.9883 1987608 ChemDiv2_006613 CCc1ccc(cc1)c2nc(CN3CCC(CC3)C(=O)NCc4ccco4)c(C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M16 compound treatment 0.198 -0.00119 -0.04 0.191 0.0171 0.99 0.6741 0.6806 1987609 ChemDiv2_006614 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)NCc4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M17 compound treatment 0.187 -0.0122 -0.37 0.16 -0.0139 -0.8 -0.8312 -0.9402 1987610 ChemDiv2_006615 CCOC(=O)N1CCN(CC1)C(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M18 compound treatment 0.204 0.00481 0.15 0.183 0.00914 0.53 0.4779 0.8718 1987611 ChemDiv2_006616 Fc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c4ccc(cc24)C(=O)NC5CCCCC5)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M19 compound treatment 0.185 -0.0142 -0.44 0.165 -0.00886 -0.51 -0.6705 -0.9968 1987612 ChemDiv2_006617 CCC(C)NC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M20 compound treatment 0.192 -0.00719 -0.22 0.16 -0.0139 -0.8 -0.7225 -0.8698 1987613 ChemDiv2_006618 COc1ccccc1CNC(=O)C(NS(=O)(=O)c2cccc3nsnc23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M21 compound treatment 0.181 -0.0182 -0.56 0.163 -0.0109 -0.63 -0.8391 -0.9984 1987614 ChemDiv2_006619 O=C(N1CCOCC1)c2ccc(CS(=O)(=O)c3ccccc3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M22 compound treatment 0.142 -0.0572 -1.76 0.109 -0.0649 -3.75 -3.8927 -0.9406 1987615 ChemDiv2_006620 OC1=C2C(Sc3ccccc3N=C2c4ccccc14)c5cccnc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M23 compound treatment 0.185 -0.0142 -0.44 0.166 -0.00786 -0.45 -0.6296 -0.9998 1987616 ChemDiv2_006621 CSc1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c3c(C)noc3C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 M24 compound treatment 0.203 0.00381 0.12 0.178 0.00414 0.24 0.2519 0.9463 1987617 ChemDiv2_006622 COC(=O)Cn1c(CN2CCN(CC2)C(=O)c3ccco3)nc4n(C)c(=O)n(C)c(=O)c14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N01 mock treatment 0.199 -1.87E-4 -0.01 0.2 0.0261 1.51 1.0635 0.7044 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N02 mock treatment 0.192 -0.00719 -0.22 0.173 -8.62E-4 -0.05 -0.1915 -0.8452 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N03 compound treatment 0.192 -0.00719 -0.22 0.186 0.0121 0.7 0.3394 0.4618 1987618 ChemDiv2_006623 COc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N04 compound treatment 0.188 -0.0112 -0.34 0.176 0.00214 0.12 -0.156 -0.4267 1987619 ChemDiv2_006624 COCCN1Cc2cccc(C(=O)Nc3cccnc3)c2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N05 compound treatment 0.19 -0.00919 -0.28 0.172 -0.00186 -0.11 -0.2758 -0.9124 1987620 ChemDiv2_006625 Cc1c(NC(=O)C2CCN(CC2)S(=O)(=O)c3c[nH]cn3)c(=O)n(c4ccccc4)n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N06 compound treatment 0.19 -0.00919 -0.28 0.169 -0.00486 -0.28 -0.3984 -1.0 1987621 ChemDiv2_006626 Oc1cc(nc2c(cnn12)C(=O)NCc3ccco3)C4CCNCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N07 compound treatment 0.2 8.13E-4 0.02 0.191 0.0171 0.99 0.7176 0.7247 1987622 ChemDiv2_006627 Cc1ccc(CCNS(=O)(=O)c2c[nH]cn2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N08 compound treatment 0.194 -0.00519 -0.16 0.174 1.38E-4 0.01 -0.1072 -0.671 1987623 ChemDiv2_006628 CCOC(=O)CN1CC2(OC3C=C2)C(C3C(=O)Nc4ccc5OCOc5c4)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N09 compound treatment 0.182 -0.0172 -0.53 0.17 -0.00386 -0.22 -0.5315 -0.9264 1987624 ChemDiv2_006629 COc1ccc(cc1OC)c2nn(C)c3sc(cc23)C(=O)NCCCN4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N10 compound treatment 0.196 -0.00319 -0.1 0.175 0.00114 0.07 -0.0228 -0.1935 1987625 ChemDiv2_006630 Cc1n[nH]c2C(=O)NC(c12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N11 compound treatment 0.192 -0.00719 -0.22 0.178 0.00414 0.24 0.0127 0.039 1987626 ChemDiv2_006631 COc1ccc(cc1)n2nc(C(=O)N(C)Cc3ccccc3)c4c5ccccc5n(C)c4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N12 compound treatment 0.198 -0.00119 -0.04 0.181 0.00714 0.41 0.2657 0.642 1987627 ChemDiv2_006632 CN(Cc1ccco1)C(=O)c2ccc(cc2)N3CCCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N13 compound treatment 0.195 -0.00419 -0.13 0.171 -0.00286 -0.17 -0.208 -0.9924 1987628 ChemDiv2_006633 CN(Cc1ccccc1)C(=O)c2cc3c(=O)[nH]c4ccccc4c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N14 compound treatment 0.164 -0.0352 -1.08 0.153 -0.0209 -1.2 -1.6173 -0.9986 1987629 ChemDiv2_006634 CNC(=O)c1c[nH]c2ccc(cc2c1=O)S(=O)(=O)Nc3ccc(cc3)C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N15 compound treatment 0.196 -0.00319 -0.1 0.183 0.00914 0.53 0.3039 0.5661 1987630 ChemDiv2_006635 COCCN1Cc2cccc(C(=O)Nc3ccc(OC)c(Cl)c3)c2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N16 compound treatment 0.12 -0.0792 -2.44 0.11 -0.0639 -3.69 -4.3303 -0.9797 1987631 ChemDiv2_006636 COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCc5ccccc45)c(=O)c3c2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N17 compound treatment 0.188 -0.0112 -0.34 0.178 0.00414 0.24 -0.0743 -0.1773 1987632 ChemDiv2_006637 O=C(NCc1cccnc1)c2cccc3CN(Cc4cccnc4)C(=O)c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N18 compound treatment 0.196 -0.00319 -0.1 0.176 0.00214 0.12 0.018 0.1142 1987633 ChemDiv2_006638 CCOc1ccc(CN2C(=O)c3ccccc3Sc4ccc(cc24)C(=O)NC(=O)C5CCNCC5)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N19 compound treatment 0.194 -0.00519 -0.16 0.174 1.38E-4 0.01 -0.1072 -0.671 1987634 ChemDiv2_006639 CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc3N(CCCc3c2)C(=O)CC)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N20 compound treatment 0.191 -0.00819 -0.25 0.168 -0.00586 -0.34 -0.4175 -0.9894 1987635 ChemDiv2_006640 O=C(NC1CCCC1)c2oc(=O)c3ccccc3c2c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N21 compound treatment 0.189 -0.0102 -0.31 0.168 -0.00586 -0.34 -0.461 -0.9992 1987636 ChemDiv2_006641 CCOc1ccc(CNC(=O)Cn2ncc3c(=O)oc4ccccc4c23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N22 compound treatment 0.184 -0.0152 -0.47 0.156 -0.0179 -1.03 -1.0598 -0.9358 1987637 ChemDiv2_006642 COc1ccc2nc3oc(cc3cc2c1)C(=O)NCCc4ccc(Cl)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N23 compound treatment 0.185 -0.0142 -0.44 0.158 -0.0159 -0.92 -0.9564 -0.9424 1987638 ChemDiv2_006643 CC1CCN(CCCNC(=O)Cn2ncc3c(=O)oc4ccccc4c23)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 N24 compound treatment 0.197 -0.00219 -0.07 0.166 -0.00786 -0.45 -0.3687 -0.8031 1987639 ChemDiv2_006644 COC(=O)c1ccc(CSc2nc(O)c3cnn(c4ccc(C)cc4)c3n2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O01 mock treatment 0.206 0.00681 0.21 0.178 0.00414 0.24 0.3172 0.9978 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O02 mock treatment 0.188 -0.0112 -0.34 0.167 -0.00686 -0.4 -0.5236 -0.9975 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O03 compound treatment 0.19 -0.00919 -0.28 0.172 -0.00186 -0.11 -0.2758 -0.9124 1987640 ChemDiv2_006645 CCN(CC)C(=O)c1ccc2c(c1)N(Cc3ccccc3)C(=O)c4ccccc4S2(=O)=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O04 compound treatment 0.191 -0.00819 -0.25 0.175 0.00114 0.07 -0.1316 -0.5056 1987641 ChemDiv2_006646 CC(C)C(NS(=O)(=O)c1ccc2N(CCCc2c1)C(=O)C)C(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O05 compound treatment 0.194 -0.00519 -0.16 0.178 0.00414 0.24 0.0562 0.1955 1987642 ChemDiv2_006647 O=C(N1CCCCC1)c2ccc3S(=O)c4ccccc4C(=O)N(Cc5ccccc5)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O06 compound treatment 0.183 -0.0162 -0.5 0.173 -8.62E-4 -0.05 -0.3872 -0.774 1987643 ChemDiv2_006648 Cn1c(=O)c(=O)n(C)c2cc(ccc12)S(=O)(=O)N3CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O07 compound treatment 0.202 0.00281 0.09 0.189 0.0151 0.87 0.6794 0.7733 1987644 ChemDiv2_006649 CC1CCCC(C)N1C(=O)CS(=O)(=O)Cc2nc(oc2C)c3ccccc3F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O08 compound treatment 0.189 -0.0102 -0.31 0.174 1.38E-4 0.01 -0.2159 -0.6889 1987645 ChemDiv2_006650 CCOc1ccc(cc1)n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc4ccccc4F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O09 compound treatment 0.191 -0.00819 -0.25 0.178 0.00414 0.24 -0.009 -0.0261 1987646 ChemDiv2_006651 Cc1oc(nc1CS(=O)CC(=O)NC2CCCCC2)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O10 compound treatment 0.188 -0.0112 -0.34 0.194 0.0201 1.16 0.5792 0.4775 1987647 ChemDiv2_006652 O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3ccccc3)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O11 compound treatment 0.196 -0.00319 -0.1 0.18 0.00614 0.35 0.1814 0.4931 1987648 ChemDiv2_006653 Cc1ccsc1c2nc(CSCC(=O)N3CCN(CC3)c4ccccc4)c(C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O12 compound treatment 0.185 -0.0142 -0.44 0.178 0.00414 0.24 -0.1395 -0.2805 1987649 ChemDiv2_006654 Cn1nc(c2ccc(Cl)cc2)c3cc(sc13)C(=O)NCc4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O13 compound treatment 0.194 -0.00519 -0.16 0.176 0.00214 0.12 -0.0255 -0.1264 1987650 ChemDiv2_006655 CC(NC(=O)CSCc1nc(oc1C)c2ccccc2C)c3ccc4OCCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O14 compound treatment 0.187 -0.0122 -0.37 0.178 0.00414 0.24 -0.096 -0.216 1987651 ChemDiv2_006656 CC(NC(=O)c1cc2c(=O)[nH]c3ccccc3c2n1C)c4ccc5OCCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O15 compound treatment 0.179 -0.0202 -0.62 0.176 0.00214 0.12 -0.3517 -0.5556 1987652 ChemDiv2_006657 Cc1oc(nc1CN2CCC(CC2)C(=O)NCC3CCCO3)c4ccccc4C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O16 compound treatment 0.185 -0.0142 -0.44 0.184 0.0101 0.59 0.1055 0.1445 1987653 ChemDiv2_006658 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)NCc4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O17 compound treatment 0.19 -0.00919 -0.28 0.171 -0.00286 -0.17 -0.3167 -0.9674 1987654 ChemDiv2_006659 COc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)NCCN3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O18 compound treatment 0.184 -0.0152 -0.47 0.174 1.38E-4 0.01 -0.3246 -0.6949 1987655 ChemDiv2_006660 C=CCn1c(=O)n(CC(=O)NCc2ccco2)c3cc(ccc3c1=O)C(=O)NCc4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O19 compound treatment 0.189 -0.0102 -0.31 0.176 0.00214 0.12 -0.1342 -0.3986 1987656 ChemDiv2_006661 CCOC(=O)N1CCN(CC1)C(=O)c2ccc(CS(=O)(=O)c3ccc(OC)cc3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O20 compound treatment 0.166 -0.0332 -1.02 0.163 -0.0109 -0.63 -1.1654 -0.9727 1987657 ChemDiv2_006662 COc1ccc(OC)c(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c3cccc4nsnc34)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O21 compound treatment 0.193 -0.00619 -0.19 0.171 -0.00286 -0.17 -0.2515 -0.9975 1987658 ChemDiv2_006663 O=C(N1CCN(CC1)c2ccccc2)c3ccc(CS(=O)(=O)c4ccccc4)o3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O22 compound treatment 0.183 -0.0162 -0.5 0.176 0.00214 0.12 -0.2647 -0.5161 1987659 ChemDiv2_006664 Cn1c(=O)n(C)c2nc(CN3CCc4ccccc4C3)n(CCCc5ccccc5)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O23 compound treatment 0.178 -0.0212 -0.65 0.16 -0.0139 -0.8 -1.0269 -0.9948 1987660 ChemDiv2_006665 CC(C)c1ccc(cc1)N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c3c(C)noc3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 O24 compound treatment 0.211 0.0118 0.36 0.184 0.0101 0.59 0.6709 0.9736 1987661 ChemDiv2_006666 Cc1cccc(Cn2c(CN3CCN(CC3)c4ccc(F)cc4)nc5n(C)c(=O)n(C)c(=O)c25)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P01 mock treatment 0.237 0.0378 1.16 0.21 0.0361 2.09 2.2982 0.9619 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P02 mock treatment 0.197 -0.00219 -0.07 0.18 0.00614 0.35 0.2031 0.5629 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P03 compound treatment 0.209 0.00981 0.3 0.215 0.0411 2.38 1.8936 0.7906 1987662 ChemDiv2_006667 CCN(C(=O)c1cnc2scc(C)n2c1=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P04 compound treatment 0.21 0.0108 0.33 0.214 0.0401 2.32 1.8745 0.8003 1987663 ChemDiv2_006668 CCOC(=O)CCc1c(C)n(CC)c2ncnn2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P05 compound treatment 0.21 0.0108 0.33 0.228 0.0541 3.13 2.4462 0.7779 1987664 ChemDiv2_006669 CN(c1ccc(Br)cc1)S(=O)(=O)c2c[nH]cn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P06 compound treatment 0.203 0.00381 0.12 0.211 0.0371 2.15 1.5997 0.7446 1987665 ChemDiv2_006670 COc1ccc(NC(=O)c2cnn3c(O)cc(nc23)C4CCNCC4)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P07 compound treatment 0.21 0.0108 0.33 0.212 0.0381 2.2 1.7928 0.8047 1987666 ChemDiv2_006671 CC1CN(CCN1c2cccc(C)c2)S(=O)(=O)c3c[nH]cn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P08 compound treatment 0.214 0.0148 0.46 0.201 0.0271 1.57 1.4305 0.8764 1987667 ChemDiv2_006672 CCOC(=O)CN1CC2(OC3C=C2)C(C3C(=O)NC4CCCCCC4)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P09 compound treatment 0.209 0.00981 0.3 0.203 0.0291 1.68 1.4034 0.8208 1987668 ChemDiv2_006673 CCOC(=O)C1CCN(CC1)C(=O)c2cc3c(nn(C)c3s2)c4ccc(OC)c(OC)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P10 compound treatment 0.194 -0.00519 -0.16 0.197 0.0231 1.34 0.8322 0.6183 1987669 ChemDiv2_006674 O=C1NC(c2c(n[nH]c12)c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P11 compound treatment 0.199 -1.87E-4 -0.01 0.198 0.0241 1.39 0.9818 0.7042 1987670 ChemDiv2_006675 COc1cccc(CNC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P12 compound treatment 0.198 -0.00119 -0.04 0.194 0.0201 1.16 0.7967 0.6846 1987671 ChemDiv2_006676 O=C(NCCN1CCCCCC1)c2ccc(cc2)N3CCCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P13 compound treatment 0.197 -0.00219 -0.07 0.191 0.0171 0.99 0.6524 0.6575 1987672 ChemDiv2_006677 CN(C1CCCCC1)C(=O)c2cc3c(=O)[nH]c4ccccc4c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P14 compound treatment 0.139 -0.0602 -1.85 0.137 -0.0369 -2.13 -2.8144 -0.9976 1987673 ChemDiv2_006678 Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccccc4)c(=O)c3c2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P15 compound treatment 0.198 -0.00119 -0.04 0.191 0.0171 0.99 0.6741 0.6806 1987674 ChemDiv2_006679 COCCN1Cc2cccc(C(=O)N3CCN(CC3)c4ccccc4)c2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P16 compound treatment 0.112 -0.0872 -2.68 0.105 -0.0689 -3.98 -4.7085 -0.9816 1987675 ChemDiv2_006680 COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccccc4)c(=O)c3c2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P17 compound treatment 0.195 -0.00419 -0.13 0.19 0.0161 0.93 0.568 0.6037 1987676 ChemDiv2_006681 Fc1ccc(NC(=O)c2cccc3CN(Cc4ccccn4)C(=O)c32)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P18 compound treatment 0.209 0.00981 0.3 0.192 0.0181 1.05 0.9542 0.8752 1987677 ChemDiv2_006682 CS(=O)(=O)N1CCn2c(C1)nc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P19 compound treatment 0.215 0.0158 0.49 0.178 0.00414 0.24 0.5129 0.9465 1987678 ChemDiv2_006683 O=C(NCc1cccnc1)C2CCCN(C2)S(=O)(=O)c3cccc4nsnc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P20 compound treatment 0.197 -0.00219 -0.07 0.181 0.00714 0.41 0.244 0.584 1987679 ChemDiv2_006684 CCOc1ccc(cc1)n2c(C)nc3n(ncc3c2=O)c4ccccc4Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P21 compound treatment 0.2 8.13E-4 0.02 0.184 0.0101 0.59 0.4317 0.7366 1987680 ChemDiv2_006685 O=C(Cn1ncc2c(=O)oc3ccccc3c12)NCC4(CCCC4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P22 compound treatment 0.191 -0.00819 -0.25 0.182 0.00814 0.47 0.1543 0.2894 1987681 ChemDiv2_006686 COc1ccc2nc3oc(cc3cc2c1)C(=O)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P23 compound treatment 0.204 0.00481 0.15 0.186 0.0121 0.7 0.6004 0.8379 1987682 ChemDiv2_006687 O=C(Cn1ncc2c(=O)oc3ccccc3c12)NCCCN4CCCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1387 P24 compound treatment 0.201 0.00181 0.06 0.211 0.0371 2.15 1.5562 0.7252 1987683 ChemDiv2_006688 CCOC(=O)C(C)Sc1nc(O)c2cnn(c3ccc(Cl)cc3)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A01 compound treatment 0.239 0.0269 0.83 0.219 0.0313 1.81 1.8632 0.9375 1987684 ChemDiv2_006689 CC1=C(C(=O)Nc2cc([nH]n2)c3cccc(F)c3)C4(CCCCC4)OC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A02 compound treatment 0.239 0.0269 0.83 0.245 0.0573 3.31 2.9251 0.8577 1987685 ChemDiv2_006690 COc1ccc(cc1)c2cc3c(cc(NC(=O)C)cc3n2C)S(=O)(=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A03 compound treatment 0.263 0.0509 1.57 0.246 0.0583 3.37 3.4878 0.9394 1987686 ChemDiv2_006691 CCOc1ccc2OC3(CCCCC3)CC(SCC(=O)N4CCN(CC4)c5ncccn5)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A04 compound treatment 0.244 0.0319 0.98 0.216 0.0283 1.63 1.8494 0.9704 1987687 ChemDiv2_006692 Cc1ccc(NC(=O)C2CCN(CC2)c3ccc(nn3)N4CCOCC4)cc1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A05 compound treatment 0.227 0.0149 0.46 0.209 0.0213 1.23 1.1938 0.9099 1987688 ChemDiv2_006693 O=C(NCc1ccc2OCOc2c1)C3CCCN(C3)S(=O)(=O)c4c[nH]cn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A06 compound treatment 0.192 -0.0201 -0.62 0.209 0.0213 1.23 0.4327 0.3146 1987689 ChemDiv2_006694 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NCCCN4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A07 compound treatment 0.22 0.00794 0.24 0.205 0.0173 1.0 0.8782 0.8549 1987690 ChemDiv2_006695 O=C(NCc1cccnc1)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A08 compound treatment 0.233 0.0209 0.64 0.197 0.00928 0.54 0.8342 0.9958 1987691 ChemDiv2_006696 COc1ccc2cc3c(N)nn(C(=O)c4cccnc4)c3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A09 compound treatment 0.25 0.0379 1.17 0.225 0.0373 2.15 2.3474 0.9586 1987692 ChemDiv2_006697 Nc1c(nnn1Cc2ccc(Br)cc2F)C(=O)Nc3ccc4OCCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A10 compound treatment 0.182 -0.0301 -0.92 0.183 -0.00472 -0.27 -0.8467 -0.8783 1987693 ChemDiv2_006698 COc1ccc2cc3c(N)nn(C(=O)C4Cc5ccccc5CN4S(=O)(=O)C)c3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A11 compound treatment 0.2 -0.0121 -0.37 0.216 0.0283 1.63 0.8925 0.5329 1987694 ChemDiv2_006699 CCC(C)C(N1Cc2ccccc2C1=O)C(=O)Nc3ccc(OC)c(OC)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A12 compound treatment 0.21 -0.00206 -0.06 0.2 0.0123 0.71 0.4565 0.6413 1987695 ChemDiv2_006700 CN(CC(=O)N1CCCCC1)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A13 compound treatment 0.221 0.00894 0.27 0.19 0.00228 0.13 0.2873 0.943 1987696 ChemDiv2_006701 Cc1nc2cc(nn2c(C)c1CCC(=O)NCc3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A14 compound treatment 0.196 -0.0161 -0.49 0.171 -0.0167 -0.97 -1.0324 -0.9515 1987697 ChemDiv2_006702 CCN1CCN(CCCNC(=O)c2ccc3c(Cl)c4CCCCc4nc3c2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A15 compound treatment 0.211 -0.00106 -0.03 0.206 0.0183 1.06 0.7233 0.6849 1987698 ChemDiv2_006703 COc1ccccc1c2cc3nc(C)c(CCC(=O)Nc4ccc5OCCOc5c4)c(C)n3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A16 compound treatment 0.233 0.0209 0.64 0.215 0.0273 1.58 1.5693 0.9221 1987699 ChemDiv2_006704 CC(C)N(Cc1nc(no1)c2cccc(C)c2)C(=O)CCC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A17 compound treatment 0.201 -0.0111 -0.34 0.192 0.00428 0.25 -0.0659 -0.1568 1987700 ChemDiv2_006705 Cc1nc2ncnn2c(C)c1CCC(=O)NCCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A18 compound treatment 0.212 -6.25E-5 0.0 0.206 0.0183 1.06 0.7451 0.7058 1987701 ChemDiv2_006706 CC(C)CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A19 compound treatment 0.213 9.38E-4 0.03 0.212 0.0243 1.4 1.0119 0.7215 1987702 ChemDiv2_006707 CC(C)CC(NS(=O)(=O)c1ccc2n(C)c(=O)oc2c1)C(=O)NC3CCCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A20 compound treatment 0.215 0.00294 0.09 0.203 0.0153 0.88 0.6878 0.7755 1987703 ChemDiv2_006708 CC(C)(CNC(=O)c1oc(=O)c2ccccc2c1c3ccccc3)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A21 compound treatment 0.213 9.38E-4 0.03 0.207 0.0193 1.11 0.8077 0.7252 1987704 ChemDiv2_006709 O=C(NCc1ccccc1)C(NS(=O)(=O)c2ccc3NC(=O)CCc3c2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A22 compound treatment 0.238 0.0259 0.8 0.216 0.0283 1.63 1.7189 0.9457 1987705 ChemDiv2_006710 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A23 mock treatment 0.242 0.0299 0.92 0.186 -0.00172 -0.1 0.5806 0.627 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 A24 mock treatment 0.233 0.0209 0.64 0.218 0.0303 1.75 1.6919 0.9079 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B01 compound treatment 0.248 0.0359 1.11 0.242 0.0543 3.13 2.9983 0.902 1987706 ChemDiv2_006711 COc1ccc(cc1)c2nc(SCC(=O)N3CCCc4ccccc34)c5c(=O)n(C)c(=O)n(C)c5n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B02 compound treatment 0.204 -0.00806 -0.25 0.192 0.00428 0.25 -7.0E-4 -0.002 1987707 ChemDiv2_006712 O=c1cc([nH]c(=O)n1c2ccccc2)N3CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B03 compound treatment 0.21 -0.00206 -0.06 0.197 0.00928 0.54 0.334 0.6191 1987708 ChemDiv2_006713 CCCN1Cc2cccc(C(=O)NCc3ccccc3)c2C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B04 compound treatment 0.203 -0.00906 -0.28 0.199 0.0113 0.65 0.2635 0.3719 1987709 ChemDiv2_006714 O=C(N1CCN(CC1)c2ccc(nn2)N3CCOCC3)c4cc5ccccc5oc4=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B05 compound treatment 0.212 -6.25E-5 0.0 0.202 0.0143 0.82 0.5817 0.7055 1987710 ChemDiv2_006715 COc1ccc(Cn2c(CCC(=O)Nc3ccccc3)nc4cccnc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B06 compound treatment 0.197 -0.0151 -0.46 0.18 -0.00772 -0.45 -0.643 -0.9998 1987711 ChemDiv2_006716 CC(C)C(=O)Nc1ccc(cc1)c2cn3cccnc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B07 compound treatment 0.199 -0.0131 -0.4 0.192 0.00428 0.25 -0.1094 -0.2321 1987712 ChemDiv2_006717 CN(C(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B08 compound treatment 0.143 -0.0691 -2.12 0.154 -0.0337 -1.95 -2.8793 -0.9991 1987713 ChemDiv2_006718 Cc1c(nc2ncccn12)c3cccc(NC(=O)c4cccc(Cl)c4)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B09 compound treatment 0.203 -0.00906 -0.28 0.199 0.0113 0.65 0.2635 0.3719 1987714 ChemDiv2_006719 CC(C)CCN(Cc1ccco1)C(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B10 compound treatment 0.208 -0.00406 -0.12 0.198 0.0103 0.59 0.3313 0.5463 1987715 ChemDiv2_006720 COc1ccc(cc1)C2=NOC(C2)C(=O)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B11 compound treatment 0.205 -0.00706 -0.22 0.187 -7.24E-4 -0.04 -0.1832 -0.8281 1987716 ChemDiv2_006721 CC(C)NC(=O)c1cc(C)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B12 compound treatment 0.214 0.00194 0.06 0.195 0.00728 0.42 0.3393 0.7994 1987717 ChemDiv2_006722 Fc1ccc(cc1)C2=NOC(C2)C(=O)Nc3ccc(C#N)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B13 compound treatment 0.206 -0.00606 -0.19 0.206 0.0183 1.06 0.6146 0.5733 1987718 ChemDiv2_006723 Cc1noc(C(=O)N2CCCC2)c1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B14 compound treatment 0.205 -0.00706 -0.22 0.199 0.0113 0.65 0.3069 0.4471 1987719 ChemDiv2_006724 COc1ccc(OC)c(c1)C2=NOC(C2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B15 compound treatment 0.203 -0.00906 -0.28 0.202 0.0143 0.82 0.386 0.4434 1987720 ChemDiv2_006725 Cc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B16 compound treatment 0.186 -0.0261 -0.8 0.185 -0.00272 -0.16 -0.678 -0.8301 1987721 ChemDiv2_006726 CCOc1ccccc1NC(=O)Cn2cnc3n(Cc4ccc(F)cc4)nnc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B17 compound treatment 0.202 -0.0101 -0.31 0.202 0.0143 0.82 0.3642 0.4136 1987722 ChemDiv2_006727 Fc1ccc(Cn2c(=O)cc([nH]c2=O)N3CCCCC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B18 compound treatment 0.199 -0.0131 -0.4 0.196 0.00828 0.48 0.0539 0.0864 1987723 ChemDiv2_006728 CCC(C(=O)OC)n1cnc2n(Cc3ccc(Cl)cc3)nnc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B19 compound treatment 0.223 0.0109 0.34 0.188 2.76E-4 0.02 0.2491 0.7398 1987724 ChemDiv2_006729 Clc1ccc(cc1)n2c(=O)cc([nH]c2=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B20 compound treatment 0.219 0.00694 0.21 0.189 0.00128 0.07 0.203 0.8992 1987725 ChemDiv2_006730 COc1ccc(cc1)n2nnc3c(=O)n(Cc4ccc(C)cc4)cnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B21 compound treatment 0.204 -0.00806 -0.25 0.188 2.76E-4 0.02 -0.1641 -0.6603 1987726 ChemDiv2_006731 Cc1ccc(Cl)cc1n2c(=O)cc([nH]c2=O)N3CCN(CC3)C(=O)c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B22 compound treatment 0.203 -0.00906 -0.28 0.188 2.76E-4 0.02 -0.1858 -0.6656 1987727 ChemDiv2_006732 O=C(Cn1ncc2c(=O)oc3ccccc3c12)N(Cc4ccco4)C5CCCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B23 mock treatment 0.211 -0.00106 -0.03 0.196 0.00828 0.48 0.3149 0.6572 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 B24 mock treatment 0.227 0.0149 0.46 0.217 0.0293 1.69 1.5205 0.8678 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C01 compound treatment 0.181 -0.0311 -0.96 0.209 0.0213 1.23 0.1934 0.1243 1987728 ChemDiv2_006733 CN(CCC#N)C(=O)C1=C(C)C(=O)OC21CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C02 compound treatment 0.19 -0.0221 -0.68 0.192 0.00428 0.25 -0.3052 -0.4226 1987729 ChemDiv2_006734 CC(C)CC(NS(=O)(=O)c1ccc2nc(C)sc2c1)C(=O)N3CCn4c3nc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C03 compound treatment 0.199 -0.0131 -0.4 0.187 -7.24E-4 -0.04 -0.3136 -0.7765 1987730 ChemDiv2_006735 COc1ccc(cc1)c2cn3c(C)c(sc3n2)C(=O)Nc4ccc5OCCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C04 compound treatment 0.192 -0.0201 -0.62 0.185 -0.00272 -0.16 -0.5476 -0.8599 1987731 ChemDiv2_006736 Cn1c(SCC(=O)N2CCCC2)nnc1c3c[nH]c4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C05 compound treatment 0.196 -0.0161 -0.49 0.189 0.00128 0.07 -0.2972 -0.595 1987732 ChemDiv2_006737 Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)C3CCCN(C3)S(=O)(=O)c4c[nH]cn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C06 compound treatment 0.188 -0.0241 -0.74 0.185 -0.00272 -0.16 -0.6345 -0.8387 1987733 ChemDiv2_006738 CN(C(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C07 compound treatment 0.194 -0.0181 -0.56 0.184 -0.00372 -0.22 -0.5449 -0.9147 1987734 ChemDiv2_006739 COc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C08 compound treatment 0.194 -0.0181 -0.56 0.186 -0.00172 -0.1 -0.4632 -0.8208 1987735 ChemDiv2_006740 COc1cccc(CC(=O)n2nc(N)c3cc4ccc(OC)cc4nc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C09 compound treatment 0.217 0.00494 0.15 0.204 0.0163 0.94 0.7721 0.8108 1987736 ChemDiv2_006741 COc1ccc(OC)c(NC(=O)c2nnn(CCc3ccccc3)c2N)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C10 compound treatment 0.183 -0.0291 -0.89 0.176 -0.0117 -0.68 -1.1109 -0.9906 1987737 ChemDiv2_006742 CCCNC(=O)c1ccc2C(O)N(CCC)C(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C11 compound treatment 0.192 -0.0201 -0.62 0.176 -0.0117 -0.68 -0.9151 -0.9989 1987738 ChemDiv2_006743 COc1ccc(NC(=O)C(CCS(=O)(=O)C)N2Cc3ccccc3C2=O)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C12 compound treatment 0.188 -0.0241 -0.74 0.186 -0.00172 -0.1 -0.5937 -0.7951 1987739 ChemDiv2_006744 OC(=O)CSc1c2CCCCc2nc3cc(ccc13)C(=O)NC4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C13 compound treatment 0.188 -0.0241 -0.74 0.183 -0.00472 -0.27 -0.7162 -0.9081 1987740 ChemDiv2_006745 Cc1ccccc1NC(=O)CCc2c(C)nc3cc(nn3c2C)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C14 compound treatment 0.174 -0.0381 -1.17 0.169 -0.0187 -1.08 -1.5925 -0.9992 1987741 ChemDiv2_006746 Clc1c2CCCCc2nc3cc(ccc13)C(=O)NCCCN4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C15 compound treatment 0.181 -0.0311 -0.96 0.167 -0.0207 -1.2 -1.5219 -0.9938 1987742 ChemDiv2_006747 Cc1nn2c(C)c(CCC(=O)NCCN3CCCC3)c(C)nc2c1c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C16 compound treatment 0.186 -0.0261 -0.8 0.179 -0.00872 -0.5 -0.9231 -0.975 1987743 ChemDiv2_006748 CC(C)NCc1nc(no1)c2cccc(C)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C17 compound treatment 0.199 -0.0131 -0.4 0.178 -0.00972 -0.56 -0.6812 -0.9865 1987744 ChemDiv2_006749 Cc1nc2ncnn2c(C)c1CCC(=O)NCc3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C18 compound treatment 0.195 -0.0171 -0.52 0.177 -0.0107 -0.62 -0.8091 -0.9966 1987745 ChemDiv2_006750 CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCC(=O)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C19 compound treatment 0.185 -0.0271 -0.83 0.185 -0.00272 -0.16 -0.6998 -0.8262 1987746 ChemDiv2_006751 CC1CCCCC1NC(=O)C(Cc2ccccc2)NS(=O)(=O)c3ccc4n(C)c(=O)oc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C20 compound treatment 0.19 -0.0221 -0.68 0.179 -0.00872 -0.5 -0.8361 -0.9893 1987747 ChemDiv2_006752 CC1CCN(CC(O)c2ccc3cc[nH]c3c2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C21 compound treatment 0.19 -0.0221 -0.68 0.176 -0.0117 -0.68 -0.9586 -1.0 1987748 ChemDiv2_006753 Cc1ccc(cc1C)S(=O)(=O)c2cc3ccc(O)cc3oc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C22 compound treatment 0.194 -0.0181 -0.56 0.178 -0.00972 -0.56 -0.79 -1.0 1987749 ChemDiv2_006754 COc1ccc(cc1)N2CCN(CC2)C(C(C)NC(=O)c3c(F)cccc3F)c4cccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C23 mock treatment 0.189 -0.0231 -0.71 0.181 -0.00672 -0.39 -0.7762 -0.9598 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 C24 mock treatment 0.225 0.0129 0.4 0.195 0.00728 0.42 0.5785 0.9996 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D01 compound treatment 0.252 0.0399 1.23 0.243 0.0553 3.19 3.1261 0.9138 1987750 ChemDiv2_006755 COc1ccc(cc1)c2nc(SCC(=O)Nc3cccc(C)c3)c4c(=O)n(C)c(=O)n(C)c4n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D02 compound treatment 0.197 -0.0151 -0.46 0.169 -0.0187 -1.08 -1.0923 -0.9284 1987751 ChemDiv2_006756 O=c1c(c[nH]c2ccccc12)S(=O)(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D03 compound treatment 0.197 -0.0151 -0.46 0.182 -0.00572 -0.33 -0.5613 -0.9863 1987752 ChemDiv2_006757 OC1N(Cc2ccco2)C(=O)c3cc(ccc13)C(=O)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D04 compound treatment 0.183 -0.0291 -0.89 0.172 -0.0157 -0.91 -1.2742 -1.0 1987753 ChemDiv2_006758 CC(C)C(=O)Nc1cccc(c1)c2cn3cccnc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D05 compound treatment 0.192 -0.0201 -0.62 0.183 -0.00472 -0.27 -0.6292 -0.9327 1987754 ChemDiv2_006759 CN(C1CCCC1)C2CCN(CC2)c3cc(C)c4ccc(O)cc4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D06 compound treatment 0.187 -0.0251 -0.77 0.174 -0.0137 -0.79 -1.1056 -0.9999 1987755 ChemDiv2_006760 O=C(Nc1ccc(cc1)c2cn3cccnc3n2)C4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D07 compound treatment 0.196 -0.0161 -0.49 0.197 0.00928 0.54 0.0295 0.0405 1987756 ChemDiv2_006761 Cc1ccc2oc(=O)c3cnn(CC(=O)NCCCN4CCc5ccccc5C4)c3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D08 compound treatment 0.2 -0.0121 -0.37 0.188 2.76E-4 0.02 -0.2511 -0.6761 1987757 ChemDiv2_006762 COc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3nc(C)sc3c2)C(C)C)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D09 compound treatment 0.208 -0.00406 -0.12 0.215 0.0273 1.58 1.0257 0.649 1987758 ChemDiv2_006763 Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4cc(no4)c5cccc(Cl)c5)c3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D10 compound treatment 0.191 -0.0211 -0.65 0.185 -0.00272 -0.16 -0.5693 -0.854 1987759 ChemDiv2_006764 COc1ccc(cc1)C2=NOC(C2)C(=O)N(C)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D11 compound treatment 0.202 -0.0101 -0.31 0.19 0.00228 0.13 -0.1259 -0.3744 1987760 ChemDiv2_006765 CN(C(=O)c1cc(C)no1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D12 compound treatment 0.192 -0.0201 -0.62 0.183 -0.00472 -0.27 -0.6292 -0.9327 1987761 ChemDiv2_006766 CN(Cc1ccccc1)C(=O)C2CC(=NO2)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D13 compound treatment 0.208 -0.00406 -0.12 0.215 0.0273 1.58 1.0257 0.649 1987762 ChemDiv2_006767 Cc1noc(C(=O)Nc2sc3CCCc3c2C#N)c1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D14 compound treatment 0.194 -0.0181 -0.56 0.18 -0.00772 -0.45 -0.7083 -0.9941 1987763 ChemDiv2_006768 COc1ccc(cc1OC)C2=NOC(C2)C(=O)NC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D15 compound treatment 0.191 -0.0211 -0.65 0.184 -0.00372 -0.22 -0.6101 -0.8939 1987764 ChemDiv2_006769 Cc1ccccc1NC(=O)c2cc3c(C)nc4ccccc4c3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D16 compound treatment 0.191 -0.0211 -0.65 0.184 -0.00372 -0.22 -0.6101 -0.8939 1987765 ChemDiv2_006770 Fc1ccc(Cn2nnc3c(=O)n(CC(=O)NCC4CCCO4)cnc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D17 compound treatment 0.192 -0.0201 -0.62 0.184 -0.00372 -0.22 -0.5884 -0.9005 1987766 ChemDiv2_006771 CC1CC(C)CN(C1)c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D18 compound treatment 0.199 -0.0131 -0.4 0.183 -0.00472 -0.27 -0.477 -0.9822 1987767 ChemDiv2_006772 COc1ccc(NC(=O)Cn2cnc3n(nnc3c2=O)c4cccc(Cl)c4)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D19 compound treatment 0.195 -0.0171 -0.52 0.182 -0.00572 -0.33 -0.6048 -0.9752 1987768 ChemDiv2_006773 Clc1ccc(cc1)n2c(=O)cc(NCC3CCCO3)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D20 compound treatment 0.196 -0.0161 -0.49 0.189 0.00128 0.07 -0.2972 -0.595 1987769 ChemDiv2_006774 COc1ccc2cc3c(NC(=O)c4cnccn4)n[nH]c3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D21 compound treatment 0.193 -0.0191 -0.59 0.176 -0.0117 -0.68 -0.8934 -0.9974 1987770 ChemDiv2_006775 Cc1ccccc1n2c(=O)cc([nH]c2=O)N3CCc4ccccc4C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D22 compound treatment 0.198 -0.0141 -0.43 0.189 0.00128 0.07 -0.2537 -0.5783 1987771 ChemDiv2_006776 CCC(C)NC(=O)c1cc2CSc3ccccc3-c2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D23 mock treatment 0.201 -0.0111 -0.34 0.182 -0.00572 -0.33 -0.4744 -0.9999 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 D24 mock treatment 0.219 0.00694 0.21 0.185 -0.00272 -0.16 0.0396 0.1494 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E01 compound treatment 0.219 0.00694 0.21 0.18 -0.00772 -0.45 -0.1646 -0.3328 1987772 ChemDiv2_006777 Cc1nn2c(cc(C)nc2c1c3ccccc3)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E02 compound treatment 0.206 -0.00606 -0.19 0.202 0.0143 0.82 0.4512 0.5337 1987773 ChemDiv2_006778 COc1ccc(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3nc(C)sc3c2)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E03 compound treatment 0.2 -0.0121 -0.37 0.191 0.00328 0.19 -0.1285 -0.3086 1987774 ChemDiv2_006779 CCOC(=O)NCc1ccc2[nH]c(C)cc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E04 compound treatment 0.189 -0.0231 -0.71 0.19 0.00228 0.13 -0.4086 -0.5664 1987775 ChemDiv2_006780 COCCn1c(SCC(=O)Nc2ccc3OCOc3c2)nnc1c4c[nH]c5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E05 compound treatment 0.197 -0.0151 -0.46 0.187 -7.24E-4 -0.04 -0.3571 -0.7678 1987776 ChemDiv2_006781 CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)N3CCn4c3nc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E06 compound treatment 0.202 -0.0101 -0.31 0.185 -0.00272 -0.16 -0.3301 -0.9508 1987777 ChemDiv2_006782 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NC4CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E07 compound treatment 0.202 -0.0101 -0.31 0.2 0.0123 0.71 0.2825 0.3652 1987778 ChemDiv2_006783 CC(NC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E08 compound treatment 0.197 -0.0151 -0.46 0.197 0.00928 0.54 0.0513 0.0724 1987779 ChemDiv2_006784 COc1ccc2cc3c(N)nn(C(=O)Cc4ccccc4OC)c3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E09 compound treatment 0.2 -0.0121 -0.37 0.197 0.00928 0.54 0.1165 0.1788 1987780 ChemDiv2_006785 CC(NC(=O)C(N1Cc2ccccc2C1=O)c3ccccc3)c4ccc5OCCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E10 compound treatment 0.201 -0.0111 -0.34 0.19 0.00228 0.13 -0.1476 -0.4047 1987781 ChemDiv2_006786 Cn1c(=O)n(C)c2ccc(cc2c1=O)S(=O)(=O)NC(Cc3ccccc3)C(=O)NC4CCCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E11 compound treatment 0.195 -0.0171 -0.52 0.182 -0.00572 -0.33 -0.6048 -0.9752 1987782 ChemDiv2_006787 COc1cc(OC)cc(c1)c2cc3nc(C)c(CCC(=O)NC(C)c4cccs4)c(C)n3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E12 compound treatment 0.194 -0.0181 -0.56 0.179 -0.00872 -0.5 -0.7491 -0.9988 1987783 ChemDiv2_006788 COc1cc(NC(=O)c2ccc3c(SCC(=O)O)c4CCCCc4nc3c2)cc(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E13 compound treatment 0.198 -0.0141 -0.43 0.198 0.0103 0.59 0.1139 0.1551 1987784 ChemDiv2_006789 CCOC(=O)N1CCC(CC1)NC(=O)CCc2c(C)nc3cc(nn3c2C)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E14 compound treatment 0.197 -0.0151 -0.46 0.18 -0.00772 -0.45 -0.643 -0.9998 1987785 ChemDiv2_006790 Clc1c2CCCCc2nc3cc(ccc13)C(=O)Nc4ccccc4C#N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E15 compound treatment 0.209 -0.00306 -0.09 0.198 0.0103 0.59 0.3531 0.5875 1987786 ChemDiv2_006791 COc1ccc(cc1)N2Cc3cccc(C(=O)Nc4ccccc4)c3C2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E16 compound treatment 0.2 -0.0121 -0.37 0.197 0.00928 0.54 0.1165 0.1788 1987787 ChemDiv2_006792 O=C(CSC1=NS(=O)(=O)c2ccccc12)Nc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E17 compound treatment 0.193 -0.0191 -0.59 0.181 -0.00672 -0.39 -0.6892 -0.98 1987788 ChemDiv2_006793 COc1ccc(CNC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E18 compound treatment 0.208 -0.00406 -0.12 0.19 0.00228 0.13 0.0046 0.0254 1987789 ChemDiv2_006794 CSc1nc2c3ccccc3sc2c(=O)n1CCCC(=O)NCC4CCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E19 compound treatment 0.199 -0.0131 -0.4 0.189 0.00128 0.07 -0.232 -0.5679 1987790 ChemDiv2_006795 Cc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c3ccc4n(C)c(=O)oc4c3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E20 compound treatment 0.189 -0.0231 -0.71 0.184 -0.00372 -0.22 -0.6536 -0.8819 1987791 ChemDiv2_006796 CCOC(=O)N1CCN(CC(O)c2ccc3cc[nH]c3c2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E21 compound treatment 0.191 -0.0211 -0.65 0.186 -0.00172 -0.1 -0.5285 -0.8063 1987792 ChemDiv2_006797 COc1ccc(cc1OC)S(=O)(=O)c2cc3cc(Br)ccc3oc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E22 compound treatment 0.188 -0.0241 -0.74 0.184 -0.00372 -0.22 -0.6754 -0.8764 1987793 ChemDiv2_006798 Cc1nc(SCC(=O)N2CCCC2)c3c(=O)n(C)c(=O)n(C)c3n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E23 mock treatment 0.197 -0.0151 -0.46 0.183 -0.00472 -0.27 -0.5205 -0.9681 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 E24 mock treatment 0.255 0.0429 1.32 0.188 2.76E-4 0.02 0.945 0.7156 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F01 compound treatment 0.242 0.0299 0.92 0.22 0.0323 1.86 1.9693 0.9471 1987794 ChemDiv2_006799 COc1ccc(cc1)c2nc(SCC(=O)NCc3ccccc3)c4c(=O)n(C)c(=O)n(C)c4n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F02 compound treatment 0.19 -0.0221 -0.68 0.178 -0.00972 -0.56 -0.8769 -0.9956 1987795 ChemDiv2_006800 Cc1ccc(cc1)S(=O)(=O)c2c[nH]c3cc4OCOc4cc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F03 compound treatment 0.202 -0.0101 -0.31 0.192 0.00428 0.25 -0.0442 -0.1116 1987796 ChemDiv2_006801 COc1ccc(CCNC(=O)c2cc3ccccn3n2)c(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F04 compound treatment 0.157 -0.0551 -1.69 0.139 -0.0487 -2.81 -3.1874 -0.9704 1987797 ChemDiv2_006802 O=C(Nc1cccc(c1)c2cn3cccnc3n2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F05 compound treatment 0.205 -0.00706 -0.22 0.195 0.00728 0.42 0.1436 0.3035 1987798 ChemDiv2_006803 COc1ccc(Cn2c(CCC(=O)NC3CCCC3)nc4cccnc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F06 compound treatment 0.179 -0.0331 -1.02 0.166 -0.0217 -1.25 -1.6063 -0.9946 1987799 ChemDiv2_006804 O=C(CCC1CCCC1)Nc2ccc(cc2)c3cn4cccnc4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F07 compound treatment 0.202 -0.0101 -0.31 0.197 0.00928 0.54 0.16 0.2586 1987800 ChemDiv2_006805 Cc1ccc2oc(=O)c3cnn(CC(=O)NCCN4CCN(CC4)c5ccccc5F)c3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F08 compound treatment 0.201 -0.0111 -0.34 0.2 0.0123 0.71 0.2608 0.3316 1987801 ChemDiv2_006806 CCN1CCN(CC1)C(=O)C(NS(=O)(=O)c2ccc3nc(C)sc3c2)C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F09 compound treatment 0.196 -0.0161 -0.49 0.183 -0.00472 -0.27 -0.5423 -0.9608 1987802 ChemDiv2_006807 CCOc1ccccc1c2cc(NC(=O)Cn3ncc4c(=O)oc5ccc(C)cc5c34)on2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F10 compound treatment 0.202 -0.0101 -0.31 0.196 0.00828 0.48 0.1192 0.2093 1987803 ChemDiv2_006808 CCN(CC)C(=O)C1CC(=NO1)c2ccc(OC)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F11 compound treatment 0.202 -0.0101 -0.31 0.185 -0.00272 -0.16 -0.3301 -0.9508 1987804 ChemDiv2_006809 Cc1cc(on1)C(=O)NCC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F12 compound treatment 0.198 -0.0141 -0.43 0.191 0.00328 0.19 -0.172 -0.3644 1987805 ChemDiv2_006810 CC1CCCCN1C(=O)C2CC(=NO2)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F13 compound treatment 0.208 -0.00406 -0.12 0.204 0.0163 0.94 0.5764 0.6078 1987806 ChemDiv2_006811 COc1ccc(cc1)N(CC(=O)NCc2cccs2)S(=O)(=O)c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F14 compound treatment 0.203 -0.00906 -0.28 0.19 0.00228 0.13 -0.1041 -0.3379 1135408 ChemDiv2_006812 O=c1n(nc2oc3ccccc3cc12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F15 compound treatment 0.202 -0.0101 -0.31 0.187 -7.24E-4 -0.04 -0.2484 -0.7954 1987807 ChemDiv2_006813 Cc1nc2ccccc2c3oc(cc13)C(=O)N4CCc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F16 compound treatment 0.207 -0.00506 -0.16 0.198 0.0103 0.59 0.3096 0.5045 1987808 ChemDiv2_006814 Fc1ccc(Cn2nnc3c(=O)n(CC(=O)OCc4ccccc4)cnc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F17 compound treatment 0.199 -0.0131 -0.4 0.19 0.00228 0.13 -0.1911 -0.4521 1987809 ChemDiv2_006815 Fc1ccc(Cn2c(=O)cc(NCc3cccs3)[nH]c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F18 compound treatment 0.195 -0.0171 -0.52 0.183 -0.00472 -0.27 -0.564 -0.9536 1987810 ChemDiv2_006816 CCOC(=O)C(CC)n1cnc2n(nnc2c1=O)c3cccc(Cl)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F19 compound treatment 0.2 -0.0121 -0.37 0.198 0.0103 0.59 0.1574 0.2248 1987811 ChemDiv2_006817 Clc1ccc(cc1)n2c(=O)cc(NCc3ccco3)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F20 compound treatment 0.194 -0.0181 -0.56 0.186 -0.00172 -0.1 -0.4632 -0.8208 1987812 ChemDiv2_006818 COc1cc2C(C3CCCCN3C(=O)c2cc1OC)C(=O)NC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F21 compound treatment 0.196 -0.0161 -0.49 0.189 0.00128 0.07 -0.2972 -0.595 1987813 ChemDiv2_006819 Cc1ccccc1n2c(=O)cc(NCC3CCCO3)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F22 compound treatment 0.197 -0.0151 -0.46 0.192 0.00428 0.25 -0.1529 -0.2913 1987814 ChemDiv2_006820 Cc1ncoc1C(=O)NC(c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F23 mock treatment 0.204 -0.00806 -0.25 0.191 0.00328 0.19 -0.0415 -0.1332 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 F24 mock treatment 0.23 0.0179 0.55 0.188 2.76E-4 0.02 0.4013 0.7272 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G01 compound treatment 0.187 -0.0251 -0.77 0.192 0.00428 0.25 -0.3704 -0.4576 1987815 ChemDiv2_006821 COc1ccc(cc1OC)c2c(C)nn3c(NCCN4CCCC4)cc(C)nc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G02 compound treatment 0.199 -0.0131 -0.4 0.179 -0.00872 -0.5 -0.6404 -0.9937 1987816 ChemDiv2_006822 COc1ccc(CNC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3nc(C)sc3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G03 compound treatment 0.197 -0.0151 -0.46 0.179 -0.00872 -0.5 -0.6839 -0.9991 1987817 ChemDiv2_006823 Cc1cc2cc(CNC(=O)CCC(=O)O)ccc2[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G04 compound treatment 0.193 -0.0191 -0.59 0.189 0.00128 0.07 -0.3624 -0.6134 1987818 ChemDiv2_006824 COc1ccc(OC)c(c1)n2c(SCC(=O)N3CCOCC3)nnc2c4c[nH]c5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G05 compound treatment 0.196 -0.0161 -0.49 0.178 -0.00972 -0.56 -0.7465 -0.998 1987819 ChemDiv2_006825 CN(Cc1ccccc1)C(=O)C2CCCN2S(=O)(=O)c3cccc4nsnc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G06 compound treatment 0.201 -0.0111 -0.34 0.18 -0.00772 -0.45 -0.556 -0.9911 1987820 ChemDiv2_006826 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NCCN4CCc5ccccc5C4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G07 compound treatment 0.199 -0.0131 -0.4 0.189 0.00128 0.07 -0.232 -0.5679 1987821 ChemDiv2_006827 COc1ccc(cc1)N(C)C(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G08 compound treatment 0.193 -0.0191 -0.59 0.19 0.00228 0.13 -0.3216 -0.5353 1987822 ChemDiv2_006828 COc1ccc2cc3c(N)nn(C(=O)CCS(=O)(=O)c4ccccc4)c3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G09 compound treatment 0.233 0.0209 0.64 0.217 0.0293 1.69 1.651 0.9125 1987823 ChemDiv2_006829 O=C(NCc1cccs1)C(CSCc2ccccc2)N3Cc4ccccc4C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G10 compound treatment 0.204 -0.00806 -0.25 0.188 2.76E-4 0.02 -0.1641 -0.6603 1987824 ChemDiv2_006830 Cn1c(=O)n(C)c2ccc(cc2c1=O)S(=O)(=O)NC(C(=O)N3CCCCCC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G11 compound treatment 0.197 -0.0151 -0.46 0.187 -7.24E-4 -0.04 -0.3571 -0.7678 1987825 ChemDiv2_006831 Cc1nc2cc(nn2c(C)c1CCC(=O)NC3CCCC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G12 compound treatment 0.213 9.38E-4 0.03 0.194 0.00628 0.36 0.2767 0.7609 1987826 ChemDiv2_006832 COc1cc(OC)c(NC(=O)c2ccc3c(SCC(=O)O)c4CCCCc4nc3c2)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G13 compound treatment 0.193 -0.0191 -0.59 0.194 0.00628 0.36 -0.1582 -0.2296 1987827 ChemDiv2_006833 CC(NC(=O)CCc1c(C)nc2cc(nn2c1C)c3ccccc3)c4ccc5OCCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G14 compound treatment 0.189 -0.0231 -0.71 0.187 -7.24E-4 -0.04 -0.5311 -0.7475 1987828 ChemDiv2_006834 NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(Cl)c4CCCCc4nc3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G15 compound treatment 0.189 -0.0231 -0.71 0.184 -0.00372 -0.22 -0.6536 -0.8819 1987829 ChemDiv2_006835 COc1ccc(NC(=O)CCc2c(C)nc3cc(nn3c2C)c4ccc(OC)cc4OC)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G16 compound treatment 0.204 -0.00806 -0.25 0.201 0.0133 0.77 0.3669 0.4552 1987830 ChemDiv2_006836 COc1ccc(CCNC(=O)CSC2=NS(=O)(=O)c3ccccc23)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G17 compound treatment 0.195 -0.0171 -0.52 0.182 -0.00572 -0.33 -0.6048 -0.9752 1987831 ChemDiv2_006837 CCOC(=O)N1CCC(CC1)NC(=O)CCc2c(C)nc3ncnn3c2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G18 compound treatment 0.193 -0.0191 -0.59 0.185 -0.00272 -0.16 -0.5258 -0.8662 1987832 ChemDiv2_006838 O=S(=O)(N1CCn2c(C1)nc3ccccc23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G19 compound treatment 0.185 -0.0271 -0.83 0.195 0.00728 0.42 -0.2914 -0.3125 1987833 ChemDiv2_006839 COc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3n(C)c(=O)oc3c2)C(C)C)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G20 compound treatment 0.194 -0.0181 -0.56 0.181 -0.00672 -0.39 -0.6674 -0.9847 1987834 ChemDiv2_006840 COc1ccccc1N2CCN(CC(O)c3ccc4cc[nH]c4c3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G21 compound treatment 0.196 -0.0161 -0.49 0.183 -0.00472 -0.27 -0.5423 -0.9608 1987835 ChemDiv2_006841 CCN(CC)c1ccc2cc(c(=O)oc2c1)S(=O)(=O)c3ccc(F)c(Cl)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G22 compound treatment 0.194 -0.0181 -0.56 0.18 -0.00772 -0.45 -0.7083 -0.9941 1987836 ChemDiv2_006842 Cc1nc(SCC(=O)N2CCCc3ccccc23)c4c(=O)n(C)c(=O)n(C)c4n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G23 mock treatment 0.188 -0.0241 -0.74 0.175 -0.0127 -0.73 -1.043 -1.0 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 G24 mock treatment 0.217 0.00494 0.15 0.181 -0.00672 -0.39 -0.1673 -0.4011 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H01 compound treatment 0.224 0.0119 0.37 0.201 0.0133 0.77 0.8018 0.9431 1987837 ChemDiv2_006843 COC(=O)c1ccc(CSc2nc(nc3n(C)c(=O)n(C)c(=O)c23)c4ccc(OC)cc4)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H02 compound treatment 0.189 -0.0231 -0.71 0.185 -0.00272 -0.16 -0.6128 -0.8435 1987838 ChemDiv2_006844 CCOC(=O)c1ccc(N=c2sc(cc(=O)n2CCCN3CCOCC3)C(=O)OC)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H03 compound treatment 0.176 -0.0361 -1.11 0.171 -0.0167 -0.97 -1.4673 -0.9976 1987839 ChemDiv2_006845 Cc1cc(nc2cc(O)ccc12)N3CCN(CC3)C4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H04 compound treatment 0.147 -0.0651 -2.0 0.146 -0.0417 -2.41 -3.119 -0.9957 1987840 ChemDiv2_006846 Cc1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4cccnc4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H05 compound treatment 0.195 -0.0171 -0.52 0.185 -0.00272 -0.16 -0.4823 -0.8804 1987841 ChemDiv2_006847 O=C(CCc1nc2cccnc2n1Cc3ccccc3)NCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H06 compound treatment 0.166 -0.0461 -1.42 0.157 -0.0307 -1.77 -2.2565 -0.9938 1987842 ChemDiv2_006848 COc1ccc(cc1OC)C(=O)Nc2ccc(cc2)c3cn4cccnc4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H07 compound treatment 0.188 -0.0241 -0.74 0.186 -0.00172 -0.1 -0.5937 -0.7951 1987843 ChemDiv2_006849 Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4ccccc4C)c3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H08 compound treatment 0.196 -0.0161 -0.49 0.187 -7.24E-4 -0.04 -0.3789 -0.7642 1987844 ChemDiv2_006850 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCC(CC3)C(=O)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H09 compound treatment 0.191 -0.0211 -0.65 0.187 -7.24E-4 -0.04 -0.4876 -0.7512 1987845 ChemDiv2_006851 Cc1ccc2cc3c(N)nn(C(=O)c4ccncc4)c3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H10 compound treatment 0.195 -0.0171 -0.52 0.185 -0.00272 -0.16 -0.4823 -0.8804 1987846 ChemDiv2_006852 COc1ccc(cc1)C2=NOC(C2)C(=O)NCC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H11 compound treatment 0.195 -0.0171 -0.52 0.189 0.00128 0.07 -0.3189 -0.6019 1987847 ChemDiv2_006853 Cc1cc(on1)C(=O)N2CCC(Cc3ccccc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H12 compound treatment 0.199 -0.0131 -0.4 0.194 0.00628 0.36 -0.0277 -0.0513 1987848 ChemDiv2_006854 Fc1ccc(cc1)C2=NOC(C2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H13 compound treatment 0.2 -0.0121 -0.37 0.187 -7.24E-4 -0.04 -0.2919 -0.7819 1987849 ChemDiv2_006855 O=C(N1CCCC1)c2cc3ccccn3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H14 compound treatment 0.214 0.00194 0.06 0.192 0.00428 0.25 0.2168 0.8532 1987850 ChemDiv2_006856 COc1cccc2cc3c(=O)n(nc3oc12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H15 compound treatment 0.184 -0.0281 -0.86 0.18 -0.00772 -0.45 -0.9257 -0.9529 1987851 ChemDiv2_006857 CC1CCC(CC1)NC(=O)c2cc3c(C)nc4ccccc4c3o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H16 compound treatment 0.192 -0.0201 -0.62 0.181 -0.00672 -0.39 -0.7109 -0.9751 1987852 ChemDiv2_006858 Fc1ccc(Cn2nnc3c(=O)n(CC(=O)c4ccc(Cl)cc4)cnc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H17 compound treatment 0.192 -0.0201 -0.62 0.19 0.00228 0.13 -0.3433 -0.5442 1987853 ChemDiv2_006859 NS(=O)(=O)c1ccc(CCNc2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H18 compound treatment 0.194 -0.0181 -0.56 0.18 -0.00772 -0.45 -0.7083 -0.9941 1987854 ChemDiv2_006860 COc1cccc(c1)n2nnc3c(=O)n(C/C=C/c4ccccc4)cnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H19 compound treatment 0.17 -0.0421 -1.29 0.167 -0.0207 -1.2 -1.7611 -0.9992 1987855 ChemDiv2_006861 Clc1ccc(cc1)n2c(=O)cc(Nc3ccc4OCCOc4c3)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H20 compound treatment 0.195 -0.0171 -0.52 0.187 -7.24E-4 -0.04 -0.4006 -0.7611 1987856 ChemDiv2_006862 Fc1ccc(NC(=O)c2ccc3c(Cl)c4CCCc4nc3c2)c(F)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H21 compound treatment 0.204 -0.00806 -0.25 0.185 -0.00272 -0.16 -0.2866 -0.9759 1987857 ChemDiv2_006863 Cc1ccccc1n2c(=O)cc(NCCCn3ccnc3)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H22 compound treatment 0.198 -0.0141 -0.43 0.187 -7.24E-4 -0.04 -0.3354 -0.7719 1987858 ChemDiv2_006864 Cc1ncoc1C(=O)Nc2ccccc2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H23 mock treatment 0.194 -0.0181 -0.56 0.181 -0.00672 -0.39 -0.6674 -0.9847 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 H24 mock treatment 0.216 0.00394 0.12 0.189 0.00128 0.07 0.1377 0.9716 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I01 compound treatment 0.22 0.00794 0.24 0.203 0.0153 0.88 0.7965 0.8701 1987859 ChemDiv2_006865 COc1ccc(cc1OC)c2c(C)nn3c(cc(C)nc23)N4CCN(CC4)c5ccccn5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I02 compound treatment 0.203 -0.00906 -0.28 0.203 0.0153 0.88 0.4268 0.4613 1987860 ChemDiv2_006866 COc1ccccc1CNC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3nc(C)sc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I03 compound treatment 0.199 -0.0131 -0.4 0.196 0.00828 0.48 0.0539 0.0864 1987861 ChemDiv2_006867 CCOC(=O)NCc1ccc2n(C)c(C)cc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I04 compound treatment 0.191 -0.0211 -0.65 0.193 0.00528 0.3 -0.2426 -0.3388 1987862 ChemDiv2_006868 COc1ccc(OC)c(c1)n2c(SCC(=O)NCC3CCCO3)nnc2c4c[nH]c5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I05 compound treatment 0.194 -0.0181 -0.56 0.186 -0.00172 -0.1 -0.4632 -0.8208 1987863 ChemDiv2_006869 CCN(C(=O)C1CCCN1S(=O)(=O)c2cccc3nsnc23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I06 compound treatment 0.176 -0.0361 -1.11 0.177 -0.0107 -0.62 -1.2222 -0.9621 1987864 ChemDiv2_006870 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NCCN4CCCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I07 compound treatment 0.195 -0.0171 -0.52 0.174 -0.0137 -0.79 -0.9316 -0.9799 1987865 ChemDiv2_006871 CN(CC(=O)N1CCn2c1nc3ccccc23)S(=O)(=O)c4ccc5NC(=O)CCc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I08 compound treatment 0.197 -0.0151 -0.46 0.216 0.0283 1.63 0.8273 0.4873 1987866 ChemDiv2_006872 COc1ccc(CC(=O)n2nc(N)c3cc4ccc(OC)cc4nc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I09 compound treatment 0.203 -0.00906 -0.28 0.205 0.0173 1.0 0.5085 0.4908 1987867 ChemDiv2_006873 COc1ccc(NC(=O)C(CSCc2ccccc2)N3Cc4ccccc4C3=O)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I10 compound treatment 0.203 -0.00906 -0.28 0.189 0.00128 0.07 -0.145 -0.5029 1987868 ChemDiv2_006874 CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I11 compound treatment 0.198 -0.0141 -0.43 0.19 0.00228 0.13 -0.2129 -0.4709 1987869 ChemDiv2_006875 Cc1nc2cc(nn2c(C)c1CCC(=O)Nc3ccc4OCOc4c3)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I12 compound treatment 0.199 -0.0131 -0.4 0.187 -7.24E-4 -0.04 -0.3136 -0.7765 1987870 ChemDiv2_006876 OC(=O)CSc1c2CCCCc2nc3cc(ccc13)C(=O)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I13 compound treatment 0.193 -0.0191 -0.59 0.194 0.00628 0.36 -0.1582 -0.2296 1987871 ChemDiv2_006877 Cc1nc2cc(nn2c(C)c1CCC(=O)N3CCCCC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I14 compound treatment 0.201 -0.0111 -0.34 0.179 -0.00872 -0.5 -0.5969 -0.9817 1987872 ChemDiv2_006878 CC(C)N(Cc1nc(no1)c2ccc(C)cc2)C(=O)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I15 compound treatment 0.192 -0.0201 -0.62 0.181 -0.00672 -0.39 -0.7109 -0.9751 1987873 ChemDiv2_006879 COc1ccc(c2cc3nc(C)c(CCC(=O)N4CCc5ccccc45)c(C)n3n2)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I16 compound treatment 0.188 -0.0241 -0.74 0.178 -0.00972 -0.56 -0.9204 -0.9907 1987874 ChemDiv2_006880 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N(C)Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I17 compound treatment 0.2 -0.0121 -0.37 0.201 0.0133 0.77 0.2799 0.3286 1987875 ChemDiv2_006881 CCOC(=O)C1CCCCN1C(=O)CCc2c(C)nc3ncnn3c2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I18 compound treatment 0.191 -0.0211 -0.65 0.192 0.00428 0.25 -0.2834 -0.4088 1987876 ChemDiv2_006882 CCS(=O)(=O)N1CCn2c(C1)nc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I19 compound treatment 0.194 -0.0181 -0.56 0.189 0.00128 0.07 -0.3407 -0.608 1987877 ChemDiv2_006883 CN(Cc1ccccc1)S(=O)(=O)c2ccc3N(CCc3c2)C(=O)CCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I20 compound treatment 0.185 -0.0271 -0.83 0.183 -0.00472 -0.27 -0.7815 -0.8922 1987878 ChemDiv2_006884 CN(CC(O)c1ccc2cc[nH]c2c1)Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I21 compound treatment 0.209 -0.00306 -0.09 0.2 0.0123 0.71 0.4348 0.6078 1987879 ChemDiv2_006885 O=C(NC1CCCC1)c2cc3CSCc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I22 compound treatment 0.194 -0.0181 -0.56 0.182 -0.00572 -0.33 -0.6266 -0.9693 1987880 ChemDiv2_006886 Cc1nc(SCC(=O)N)c2c(=O)n(C)c(=O)n(C)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I23 mock treatment 0.198 -0.0141 -0.43 0.184 -0.00372 -0.22 -0.4579 -0.948 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 I24 mock treatment 0.2 -0.0121 -0.37 0.194 0.00628 0.36 -0.006 -0.0116 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J01 compound treatment 0.218 0.00594 0.18 0.185 -0.00272 -0.16 0.0179 0.0741 1987881 ChemDiv2_006887 COC(=O)C(C)Sc1nc(nc2n(C)c(=O)n(C)c(=O)c12)c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J02 compound treatment 0.177 -0.0351 -1.08 0.171 -0.0167 -0.97 -1.4455 -0.9985 1987882 ChemDiv2_006888 CCOc1ccc(cc1)c2cc(CCCC(=O)Nc3cc(Cl)ccc3O)no2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J03 compound treatment 0.139 -0.0731 -2.25 0.14 -0.0477 -2.76 -3.538 -0.9949 1987883 ChemDiv2_006889 Cc1cc(nc2cc(O)ccc12)N3CCN(CC3)c4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J04 compound treatment 0.161 -0.0511 -1.57 0.154 -0.0337 -1.95 -2.4878 -0.9943 1987884 ChemDiv2_006890 COc1cccc(C(=O)Nc2cccc(c2)c3cn4cccnc4n3)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J05 compound treatment 0.189 -0.0231 -0.71 0.183 -0.00472 -0.27 -0.6945 -0.9138 1987885 ChemDiv2_006891 O=C(CCc1nc2cccnc2n1Cc3ccccc3)NCCCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J06 compound treatment 0.184 -0.0281 -0.86 0.172 -0.0157 -0.91 -1.2525 -0.9997 1987886 ChemDiv2_006892 O=C(COc1ccccc1)Nc2ccc(cc2)c3cn4cccnc4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J07 compound treatment 0.193 -0.0191 -0.59 0.181 -0.00672 -0.39 -0.6892 -0.98 1987887 ChemDiv2_006893 CC1CCCC(C)N1C(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J08 compound treatment 0.167 -0.0451 -1.39 0.172 -0.0157 -0.91 -1.6222 -0.979 1987888 ChemDiv2_006894 COc1ccc(cc1)C2=NOC(C2)C(=O)Nc3ccc(C#N)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J09 compound treatment 0.182 -0.0301 -0.92 0.181 -0.00672 -0.39 -0.9284 -0.9258 1987889 ChemDiv2_006895 CN(C)CCNc1cc(N2CCOCC2)c3noc4-c5ccccc5C(=O)c1c43 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J10 compound treatment 0.2 -0.0121 -0.37 0.186 -0.00172 -0.1 -0.3327 -0.8663 1987890 ChemDiv2_006896 CCc1ccccc1NC(=O)C2CC(=NO2)c3cccc(OC)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J11 compound treatment 0.198 -0.0141 -0.43 0.183 -0.00472 -0.27 -0.4988 -0.9753 1987891 ChemDiv2_006897 Cc1cc(on1)C(=O)Nc2c(C)nn(Cc3ccccc3)c2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J12 compound treatment 0.192 -0.0201 -0.62 0.174 -0.0137 -0.79 -0.9968 -0.9923 1987892 ChemDiv2_006898 Fc1ccc(cc1)C2=NOC(C2)C(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J13 compound treatment 0.213 9.38E-4 0.03 0.196 0.00828 0.48 0.3584 0.7484 1987893 ChemDiv2_006899 COc1ccc(OC)c(NC(=O)c2cc3ccccn3n2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J14 compound treatment 0.199 -0.0131 -0.4 0.181 -0.00672 -0.39 -0.5587 -0.9999 1987894 ChemDiv2_006900 CCOc1cccc2cc3c(=O)n(nc3oc12)c4ccc(Br)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J15 compound treatment 0.178 -0.0341 -1.05 0.174 -0.0137 -0.79 -1.3013 -0.9905 1987895 ChemDiv2_006901 Cc1nc2ccccc2c3oc(cc13)C(=O)NCCN4CCCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J16 compound treatment 0.189 -0.0231 -0.71 0.178 -0.00972 -0.56 -0.8987 -0.9933 1987896 ChemDiv2_006902 COc1ccc(NC(=O)Cn2cnc3n(Cc4ccccc4F)nnc3c2=O)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J17 compound treatment 0.195 -0.0171 -0.52 0.187 -7.24E-4 -0.04 -0.4006 -0.7611 1987897 ChemDiv2_006903 Fc1ccc(Cn2c(=O)cc([nH]c2=O)N3CCc4ccccc34)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J18 compound treatment 0.187 -0.0251 -0.77 0.182 -0.00572 -0.33 -0.7788 -0.9286 1987898 ChemDiv2_006904 COc1cccc(c1)n2nnc3c(=O)n(Cc4ccc(C)cc4)cnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J19 compound treatment 0.194 -0.0181 -0.56 0.183 -0.00472 -0.27 -0.5857 -0.9464 1987899 ChemDiv2_006905 COc1ccc(cc1)n2c(=O)cc([nH]c2=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J20 compound treatment 0.162 -0.0501 -1.54 0.161 -0.0267 -1.54 -2.1802 -1.0 1987900 ChemDiv2_006906 NS(=O)(=O)c1ccc(Nc2c3CCCc3nc4ccc(Cl)cc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J21 compound treatment 0.195 -0.0171 -0.52 0.183 -0.00472 -0.27 -0.564 -0.9536 1987901 ChemDiv2_006907 Cc1ccccc1n2c(=O)cc(NCc3ccc4OCOc4c3)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J22 compound treatment 0.196 -0.0161 -0.49 0.188 2.76E-4 0.02 -0.338 -0.6839 1987902 ChemDiv2_006908 Fc1ccccc1NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc34)n2c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J23 mock treatment 0.185 -0.0271 -0.83 0.185 -0.00272 -0.16 -0.6998 -0.8262 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 J24 mock treatment 0.215 0.00294 0.09 0.199 0.0113 0.65 0.5244 0.7976 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K01 compound treatment 0.215 0.00294 0.09 0.194 0.00628 0.36 0.3202 0.8571 1987903 ChemDiv2_006909 Cc1nn2c(cc(C)nc2c1c3ccc(Cl)cc3)N4CCC(CC4)C(=O)NC(=O)C5CCNCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K02 compound treatment 0.207 -0.00506 -0.16 0.189 0.00128 0.07 -0.058 -0.3366 1987904 ChemDiv2_006910 Oc1ccc2cc(C(=O)c3ccc4OCOc4c3)c(=O)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K03 compound treatment 0.204 -0.00806 -0.25 0.193 0.00528 0.3 0.0401 0.1022 1987905 ChemDiv2_006911 COc1ccc(cc1)N(CC(=O)N2CCc3ccccc23)S(=O)(=O)c4c(C)[nH]c(=O)[nH]c4=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K04 compound treatment 0.193 -0.0191 -0.59 0.179 -0.00872 -0.5 -0.7709 -0.9972 1987906 ChemDiv2_006912 CCOC(=O)CSc1nnc(c2c[nH]c3ccccc23)n1c4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K05 compound treatment 0.204 -0.00806 -0.25 0.177 -0.0107 -0.62 -0.6133 -0.9192 1987907 ChemDiv2_006913 CN(C(=O)C1CCCN1S(=O)(=O)c2cccc3nsnc23)c4cccc(C)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K06 compound treatment 0.183 -0.0291 -0.89 0.18 -0.00772 -0.45 -0.9475 -0.9485 1987908 ChemDiv2_006914 CN1CCN(CCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K07 compound treatment 0.185 -0.0271 -0.83 0.162 -0.0257 -1.49 -1.6392 -0.9625 1987909 ChemDiv2_006915 CN(CC(=O)Nc1nccs1)S(=O)(=O)c2ccc3NC(=O)CCc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K08 compound treatment 0.198 -0.0141 -0.43 0.192 0.00428 0.25 -0.1312 -0.2634 1987910 ChemDiv2_006916 COc1ccc2cc3c(N)nn(C(=O)CSc4ccncc4)c3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K09 compound treatment 0.191 -0.0211 -0.65 0.181 -0.00672 -0.39 -0.7327 -0.9701 1987911 ChemDiv2_006917 CSCCC(N1Cc2ccccc2C1=O)C(=O)Nc3ccc4OCCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K10 compound treatment 0.198 -0.0141 -0.43 0.191 0.00328 0.19 -0.172 -0.3644 1987912 ChemDiv2_006918 CN(CC(=O)N1CCc2ccccc12)S(=O)(=O)c3ccc4n(C)c(=O)n(C)c(=O)c4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K11 compound treatment 0.193 -0.0191 -0.59 0.192 0.00428 0.25 -0.2399 -0.3771 1987913 ChemDiv2_006919 Cc1nc2cc(nn2c(C)c1CCC(=O)NCCCN3CCCC3=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K12 compound treatment 0.193 -0.0191 -0.59 0.189 0.00128 0.07 -0.3624 -0.6134 1987914 ChemDiv2_006920 OC(=O)CSc1c2CCCCc2nc3cc(ccc13)C(=O)N4CCCc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K13 compound treatment 0.198 -0.0141 -0.43 0.183 -0.00472 -0.27 -0.4988 -0.9753 1987915 ChemDiv2_006921 Cc1nc2cc(nn2c(C)c1CCC(=O)NO)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K14 compound treatment 0.203 -0.00906 -0.28 0.194 0.00628 0.36 0.0592 0.1296 1987916 ChemDiv2_006922 CC(C)N(Cc1nc(no1)c2ccccc2)C(=O)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K15 compound treatment 0.194 -0.0181 -0.56 0.191 0.00328 0.19 -0.259 -0.4414 1987917 ChemDiv2_006923 CCOC(=O)C1CCCCN1C(=O)CCc2c(C)nc3cc(nn3c2C)c4ccc(OC)cc4OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K16 compound treatment 0.204 -0.00806 -0.25 0.189 0.00128 0.07 -0.1232 -0.4764 1987918 ChemDiv2_006924 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K17 compound treatment 0.185 -0.0271 -0.83 0.174 -0.0137 -0.79 -1.149 -0.9997 1987919 ChemDiv2_006925 Cc1nc2ncnn2c(C)c1CCC(=O)N3CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K18 compound treatment 0.193 -0.0191 -0.59 0.184 -0.00372 -0.22 -0.5666 -0.9074 1987920 ChemDiv2_006926 OC(CN1CCCCC1)c2ccc3cc[nH]c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K19 compound treatment 0.2 -0.0121 -0.37 0.199 0.0113 0.65 0.1982 0.2644 1987921 ChemDiv2_006927 OC(=O)CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)N(CCc3ccccc3)Cc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K20 compound treatment 0.178 -0.0341 -1.05 0.168 -0.0197 -1.14 -1.5463 -0.9991 1987922 ChemDiv2_006928 OC(CN1CCN(CC1)c2ccccc2)c3ccc4NCCc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K21 compound treatment 0.192 -0.0201 -0.62 0.187 -7.24E-4 -0.04 -0.4659 -0.7533 1987923 ChemDiv2_006929 O=C(NC(=O)c1cc2CSCc2s1)C3CCNCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K22 compound treatment 0.193 -0.0191 -0.59 0.193 0.00528 0.3 -0.1991 -0.3013 1987924 ChemDiv2_006930 CCSc1nc(nc2n(C)c(=O)n(C)c(=O)c12)c3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K23 mock treatment 0.191 -0.0211 -0.65 0.175 -0.0127 -0.73 -0.9777 -0.998 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 K24 mock treatment 0.207 -0.00506 -0.16 0.186 -0.00172 -0.1 -0.1805 -0.9767 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L01 compound treatment 0.192 -0.0201 -0.62 0.191 0.00328 0.19 -0.3025 -0.4687 1987925 ChemDiv2_006931 Cn1c(=O)n(C)c2nc(nc(SCc3cccc(F)c3)c2c1=O)c4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L02 compound treatment 0.198 -0.0141 -0.43 0.193 0.00528 0.3 -0.0903 -0.1707 1987926 ChemDiv2_006932 CCOc1ccc(cc1)c2cc(CCCC(=O)Nc3ccc(F)cc3F)no2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L03 compound treatment 0.187 -0.0251 -0.77 0.18 -0.00772 -0.45 -0.8605 -0.9662 1987927 ChemDiv2_006933 Cc1cc(nc2cc(O)ccc12)N3CCC(CC3)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L04 compound treatment 0.198 -0.0141 -0.43 0.19 0.00228 0.13 -0.2129 -0.4709 1987928 ChemDiv2_006934 COc1ccc(cc1NC(=O)C)c2cn3cccnc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L05 compound treatment 0.199 -0.0131 -0.4 0.189 0.00128 0.07 -0.232 -0.5679 1987929 ChemDiv2_006935 CCOC(=O)N1CCC(CC1)c2nc(C)sc2C(=O)NCc3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L06 compound treatment 0.197 -0.0151 -0.46 0.188 2.76E-4 0.02 -0.3163 -0.6824 1987930 ChemDiv2_006936 CCCC(CCC)C(=O)Nc1cccc(c1)c2nc3ncccn3c2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L07 compound treatment 0.189 -0.0231 -0.71 0.172 -0.0157 -0.91 -1.1437 -0.9925 1987931 ChemDiv2_006937 CCN(CCN(C)C)C(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L08 compound treatment 0.193 -0.0191 -0.59 0.188 2.76E-4 0.02 -0.4033 -0.6876 1987932 ChemDiv2_006938 COc1ccc(cc1)C2=NOC(C2)C(=O)Nc3c(C)n(C)n(c4ccccc4)c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L09 compound treatment 0.205 -0.00706 -0.22 0.182 -0.00572 -0.33 -0.3874 -0.9792 1987933 ChemDiv2_006939 Cc1cc(on1)C(=O)Nc2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L10 compound treatment 0.19 -0.0221 -0.68 0.196 0.00828 0.48 -0.1418 -0.1708 1987934 ChemDiv2_006940 COc1cccc(c1)C2=NOC(C2)C(=O)Nc3cc(C)on3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L11 compound treatment 0.191 -0.0211 -0.65 0.184 -0.00372 -0.22 -0.6101 -0.8939 1987935 ChemDiv2_006941 COC(=O)c1ccccc1NC(=O)c2onc(C)c2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L12 compound treatment 0.188 -0.0241 -0.74 0.185 -0.00272 -0.16 -0.6345 -0.8387 1987936 ChemDiv2_006942 CN(C1CCCCC1)C(=O)C2CC(=NO2)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L13 compound treatment 0.197 -0.0151 -0.46 0.184 -0.00372 -0.22 -0.4797 -0.9391 1987937 ChemDiv2_006943 COc1ccc(cc1)N2CCN(CC2)C(=O)c3cc4ccccn4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L14 compound treatment 0.187 -0.0251 -0.77 0.181 -0.00672 -0.39 -0.8197 -0.9497 1987938 ChemDiv2_006944 CCOC(=O)N1CCN(CC1)C(=O)Cn2cnc3n(Cc4ccc(C)cc4)nnc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L15 compound treatment 0.199 -0.0131 -0.4 0.191 0.00328 0.19 -0.1503 -0.3384 1987939 ChemDiv2_006945 O=C1CC(CN1Cc2ccccc2)c3nc4ccccc4n3CCc5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L16 compound treatment 0.179 -0.0331 -1.02 0.182 -0.00572 -0.33 -0.9528 -0.8911 1987940 ChemDiv2_006946 Fc1ccccc1Cn2nnc3c(=O)n(CC(=O)NCc4ccc5OCOc5c4)cnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L17 compound treatment 0.183 -0.0291 -0.89 0.182 -0.00572 -0.33 -0.8658 -0.9085 1987941 ChemDiv2_006947 Fc1ccc(Cn2c(=O)cc(Nc3ccc4OCOc4c3)[nH]c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L18 compound treatment 0.195 -0.0171 -0.52 0.183 -0.00472 -0.27 -0.564 -0.9536 1987942 ChemDiv2_006948 COc1cccc(c1)n2nnc3c(=O)n(Cc4ccccc4F)cnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L19 compound treatment 0.19 -0.0221 -0.68 0.191 0.00328 0.19 -0.346 -0.4912 1987943 ChemDiv2_006949 COC(=O)C1CCN(CC1)c2cc(=O)n(c3ccc(OC)cc3)c(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L20 compound treatment 0.178 -0.0341 -1.05 0.174 -0.0137 -0.79 -1.3013 -0.9905 1987944 ChemDiv2_006950 CCN1CCN(CCCNC(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L21 compound treatment 0.194 -0.0181 -0.56 0.179 -0.00872 -0.5 -0.7491 -0.9988 1987945 ChemDiv2_006951 Cc1ccc(cc1)n2c(=O)cc([nH]c2=O)N3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L22 compound treatment 0.2 -0.0121 -0.37 0.187 -7.24E-4 -0.04 -0.2919 -0.7819 1987946 ChemDiv2_006952 O=c1sc2ccccc2n1Cc3nnc(SCc4ccccn4)n3c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L23 mock treatment 0.2 -0.0121 -0.37 0.18 -0.00772 -0.45 -0.5778 -0.9958 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 L24 mock treatment 0.227 0.0149 0.46 0.193 0.00528 0.3 0.5403 0.9801 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M01 compound treatment 0.194 -0.0181 -0.56 0.194 0.00628 0.36 -0.1365 -0.2058 1987947 ChemDiv2_006953 Cc1nn2c(cc(C)nc2c1c3ccc(Cl)cc3)N4CCC(CC4)C(=O)NCCN5CCOCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M02 compound treatment 0.192 -0.0201 -0.62 0.186 -0.00172 -0.1 -0.5067 -0.8107 1987948 ChemDiv2_006954 O=C(C1CCN(CC1)c2ccc(nn2)N3CCOCC3)N4CCN(CC4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M03 compound treatment 0.207 -0.00506 -0.16 0.195 0.00728 0.42 0.1871 0.4174 1987949 ChemDiv2_006955 Cc1cc(C)cc(c1)N(CC(=O)NC2CCCc3ccccc23)S(=O)(=O)c4c(C)[nH]c(=O)[nH]c4=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M04 compound treatment 0.193 -0.0191 -0.59 0.191 0.00328 0.19 -0.2808 -0.4557 1987950 ChemDiv2_006956 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NCc4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M05 compound treatment 0.197 -0.0151 -0.46 0.185 -0.00272 -0.16 -0.4388 -0.897 1987951 ChemDiv2_006957 O=C(NCc1ccccc1)C2CCCN2S(=O)(=O)c3cccc4nsnc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M06 compound treatment 0.203 -0.00906 -0.28 0.182 -0.00572 -0.33 -0.4309 -0.9964 1987952 ChemDiv2_006958 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)N(CC4CCCO4)Cc5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M07 compound treatment 0.193 -0.0191 -0.59 0.188 2.76E-4 0.02 -0.4033 -0.6876 1987953 ChemDiv2_006959 CN(CC(=O)N1CCN(CC1)c2ccccc2)S(=O)(=O)c3ccc4NC(=O)CCc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M08 compound treatment 0.146 -0.0661 -2.03 0.154 -0.0337 -1.95 -2.814 -0.9998 1987954 ChemDiv2_006960 COc1ccc2cc3c(N)nn(C(=O)Cc4c[nH]c5ccccc45)c3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M09 compound treatment 0.199 -0.0131 -0.4 0.189 0.00128 0.07 -0.232 -0.5679 1987955 ChemDiv2_006961 CCOC(=O)c1ccc(CNC(=O)C(Cc2ccccc2)N3Cc4ccccc4C3=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M10 compound treatment 0.187 -0.0251 -0.77 0.181 -0.00672 -0.39 -0.8197 -0.9497 1987956 ChemDiv2_006962 CN(CC(=O)Nc1ccc2OCOc2c1)S(=O)(=O)c3ccc4n(C)c(=O)n(C)c(=O)c4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M11 compound treatment 0.174 -0.0381 -1.17 0.175 -0.0127 -0.73 -1.3474 -0.9748 1987957 ChemDiv2_006963 Cc1nc2cc(nn2c(C)c1CCC(=O)NCCCc3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M12 compound treatment 0.196 -0.0161 -0.49 0.179 -0.00872 -0.5 -0.7056 -1.0 1987958 ChemDiv2_006964 Cc1cc(NC(=O)c2ccc3c(Cl)c4CCCCc4nc3c2)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M13 compound treatment 0.19 -0.0221 -0.68 0.178 -0.00972 -0.56 -0.8769 -0.9956 1987959 ChemDiv2_006965 COc1cc(NC(=O)CCc2c(C)nc3cc(nn3c2C)c4cccc(F)c4)cc(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M14 compound treatment 0.199 -0.0131 -0.4 0.19 0.00228 0.13 -0.1911 -0.4521 1987960 ChemDiv2_006966 CC(C)N(Cc1nc(no1)c2ccccc2)C(=O)Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M15 compound treatment 0.186 -0.0261 -0.8 0.187 -7.24E-4 -0.04 -0.5964 -0.743 1987961 ChemDiv2_006967 Cc1nc2ncnn2c(C)c1CCC(=O)Nc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M16 compound treatment 0.188 -0.0241 -0.74 0.179 -0.00872 -0.5 -0.8796 -0.9825 1987962 ChemDiv2_006968 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N(CC)CC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M17 compound treatment 0.196 -0.0161 -0.49 0.186 -0.00172 -0.1 -0.4197 -0.8329 1987963 ChemDiv2_006969 CC(C)CC(NS(=O)(=O)c1ccc2n(C)c(=O)oc2c1)C(=O)Nc3nc(C)cs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M18 compound treatment 0.191 -0.0211 -0.65 0.177 -0.0107 -0.62 -0.896 -0.9997 1987964 ChemDiv2_006970 OC1CCN(CC1)C(=O)c2oc(=O)c3ccccc3c2c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M19 compound treatment 0.191 -0.0211 -0.65 0.187 -7.24E-4 -0.04 -0.4876 -0.7512 1987965 ChemDiv2_006971 OC(=O)CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M20 compound treatment 0.18 -0.0321 -0.99 0.179 -0.00872 -0.5 -1.0536 -0.9514 1987966 ChemDiv2_006972 CC(=O)N1CCc2cc(ccc12)C(O)CN3CCN(CC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M21 compound treatment 0.195 -0.0171 -0.52 0.182 -0.00572 -0.33 -0.6048 -0.9752 1987967 ChemDiv2_006973 Cc1ccc(C(=O)c2[nH]c(=O)c3ccccc3c2O)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M22 compound treatment 0.18 -0.0321 -0.99 0.188 2.76E-4 0.02 -0.686 -0.6956 1987968 ChemDiv2_006974 COc1ccc(cc1)c2nc(SC3CCCC3)c4c(=O)n(C)c(=O)n(C)c4n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M23 mock treatment 0.196 -0.0161 -0.49 0.182 -0.00572 -0.33 -0.5831 -0.9809 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 M24 mock treatment 0.216 0.00394 0.12 0.19 0.00228 0.13 0.1786 0.9992 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N01 compound treatment 0.238 0.0259 0.8 0.187 -7.24E-4 -0.04 0.5345 0.6691 1987969 ChemDiv2_006975 Cc1cc(NC(=O)CSc2nc(nc3n(C)c(=O)n(C)c(=O)c23)c4ccco4)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N02 compound treatment 0.195 -0.0171 -0.52 0.192 0.00428 0.25 -0.1964 -0.3387 1987970 ChemDiv2_006976 CCOc1ccc(cc1)c2cc(CCCC(=O)Nc3cc(OC)ccc3OC)no2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N03 compound treatment 0.206 -0.00606 -0.19 0.193 0.00528 0.3 0.0836 0.2341 1987971 ChemDiv2_006977 Nc1cc(nn1S(=O)(=O)c2ccc(Cl)cc2)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N04 compound treatment 0.19 -0.0221 -0.68 0.175 -0.0127 -0.73 -0.9995 -0.9992 1987972 ChemDiv2_006978 CC(=O)Nc1ccc(cc1)c2cn3cccnc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N05 compound treatment 0.191 -0.0211 -0.65 0.183 -0.00472 -0.27 -0.651 -0.9262 1987973 ChemDiv2_006979 Cc1ccc(cc1Cl)n2ncc(C(=O)N3CCOCC3)c2C4CCN(CC4)C(=O)OC(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N06 compound treatment 0.167 -0.0451 -1.39 0.165 -0.0227 -1.31 -1.9081 -0.9996 1987974 ChemDiv2_006980 Cc1c(nc2ncccn12)c3cccc(NC(=O)CCC4CCCC4)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N07 compound treatment 0.195 -0.0171 -0.52 0.197 0.00928 0.54 0.0078 0.0104 1987975 ChemDiv2_006981 Cc1ccc(CCNC(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N08 compound treatment 0.186 -0.0261 -0.8 0.176 -0.0117 -0.68 -1.0456 -0.9965 1987976 ChemDiv2_006982 COc1ccc(cc1)C2=NOC(C2)C(=O)N3C(C)CCCC3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N09 compound treatment 0.186 -0.0261 -0.8 0.181 -0.00672 -0.39 -0.8414 -0.9447 1987977 ChemDiv2_006983 Cc1cc(on1)C(=O)N2CCCc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N10 compound treatment 0.191 -0.0211 -0.65 0.183 -0.00472 -0.27 -0.651 -0.9262 1987978 ChemDiv2_006984 COc1cccc(c1)C2=NOC(C2)C(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N11 compound treatment 0.188 -0.0241 -0.74 0.187 -7.24E-4 -0.04 -0.5529 -0.7459 1987979 ChemDiv2_006985 Cc1noc(C(=O)NC2CCCCC2)c1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N12 compound treatment 0.187 -0.0251 -0.77 0.19 0.00228 0.13 -0.4521 -0.5782 1987980 ChemDiv2_006986 COCC(C)NC(=O)C1CC(=NO1)c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N13 compound treatment 0.194 -0.0181 -0.56 0.182 -0.00572 -0.33 -0.6266 -0.9693 1987981 ChemDiv2_006987 O=C(NCc1ccccc1)c2cc3ccccn3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N14 compound treatment 0.194 -0.0181 -0.56 0.187 -7.24E-4 -0.04 -0.4224 -0.7582 1987982 ChemDiv2_006988 Cc1ccc(Cn2nnc3c(=O)n(CC(=O)NCc4ccccc4Cl)cnc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N15 compound treatment 0.188 -0.0241 -0.74 0.175 -0.0127 -0.73 -1.043 -1.0 1987983 ChemDiv2_006989 COc1ccc(OC)c(c1)N2CC(CC2=O)c3nc4ccccc4n3Cc5ccccc5F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N16 compound treatment 0.197 -0.0151 -0.46 0.177 -0.0107 -0.62 -0.7656 -0.9898 1987984 ChemDiv2_006990 Cc1ccc(C)c(Cn2cnc3n(Cc4ccccc4F)nnc3c2=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N17 compound treatment 0.187 -0.0251 -0.77 0.183 -0.00472 -0.27 -0.738 -0.9025 1987985 ChemDiv2_006991 COC(=O)C1CCN(CC1)c2cc(=O)n(c3ccccc3Cl)c(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N18 compound treatment 0.195 -0.0171 -0.52 0.19 0.00228 0.13 -0.2781 -0.5141 1987986 ChemDiv2_006992 COc1ccc(cc1)n2nnc3c(=O)n(C/C=C/c4ccccc4)cnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N19 compound treatment 0.193 -0.0191 -0.59 0.182 -0.00572 -0.33 -0.6483 -0.9633 1987987 ChemDiv2_006993 Brc1ccc(cc1)n2c(=O)cc(NCc3cccs3)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N20 compound treatment 0.184 -0.0281 -0.86 0.179 -0.00872 -0.5 -0.9666 -0.9672 1987988 ChemDiv2_006994 CCN1CCCC1CNC(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N21 compound treatment 0.193 -0.0191 -0.59 0.186 -0.00172 -0.1 -0.485 -0.8155 1987989 ChemDiv2_006995 Cc1ccc(cc1)n2c(=O)cc(NCc3cccnc3)[nH]c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N22 compound treatment 0.185 -0.0271 -0.83 0.176 -0.0117 -0.68 -1.0674 -0.9948 1987990 ChemDiv2_006996 CCSc1nnc(Cn2c(=O)sc3ccccc23)n1CCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N23 mock treatment 0.196 -0.0161 -0.49 0.18 -0.00772 -0.45 -0.6648 -0.9987 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 N24 mock treatment 0.233 0.0209 0.64 0.194 0.00628 0.36 0.7116 0.9631 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O01 compound treatment 0.216 0.00394 0.12 0.213 0.0253 1.46 1.1179 0.7631 1987991 ChemDiv2_006997 CCOc1ccc2OC3(CCCCC3)CC(SCC(=O)N4CCC5(CC4)OCCO5)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O02 compound treatment 0.206 -0.00606 -0.19 0.194 0.00628 0.36 0.1245 0.3054 1987992 ChemDiv2_006998 COc1ccc(cc1)N2CCN(CC2)C(=O)CCCc3cc(on3)c4ccc(OC)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O03 compound treatment 0.202 -0.0101 -0.31 0.188 2.76E-4 0.02 -0.2076 -0.6698 1987993 ChemDiv2_006999 O=C(C1CCCN(C1)S(=O)(=O)c2c[nH]cn2)N3CCn4c3nc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O04 compound treatment 0.189 -0.0231 -0.71 0.184 -0.00372 -0.22 -0.6536 -0.8819 1987994 ChemDiv2_007000 CN(C)CCNC(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O05 compound treatment 0.202 -0.0101 -0.31 0.186 -0.00172 -0.1 -0.2892 -0.8897 1987995 ChemDiv2_007001 O=C(Nc1nccs1)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O06 compound treatment 0.212 -6.25E-5 0.0 0.188 2.76E-4 0.02 0.0099 0.6173 1987996 ChemDiv2_007002 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NCCc4ccsc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O07 compound treatment 0.204 -0.00806 -0.25 0.185 -0.00272 -0.16 -0.2866 -0.9759 1987997 ChemDiv2_007003 CN(CC(=O)NC(c1ccccc1)c2ccccc2)S(=O)(=O)c3ccc4NC(=O)CCc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O08 compound treatment 0.209 -0.00306 -0.09 0.196 0.00828 0.48 0.2714 0.5571 1987998 ChemDiv2_007004 COc1ccc2cc3c(N)nn(C(=O)Cn4c(=O)oc5ccccc45)c3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O09 compound treatment 0.203 -0.00906 -0.28 0.199 0.0113 0.65 0.2635 0.3719 1987999 ChemDiv2_007005 CCC(C)C(N1Cc2ccccc2C1=O)C(=O)Nc3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O10 compound treatment 0.203 -0.00906 -0.28 0.178 -0.00972 -0.56 -0.5942 -0.9477 1988000 ChemDiv2_007006 CN(CC(=O)NC(c1ccccc1)c2ccccc2)S(=O)(=O)c3ccc4n(C)c(=O)n(C)c(=O)c4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O11 compound treatment 0.189 -0.0231 -0.71 0.188 2.76E-4 0.02 -0.4903 -0.691 1988001 ChemDiv2_007007 CC(C)NC(=O)CCc1c(C)nc2cc(nn2c1C)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O12 compound treatment 0.181 -0.0311 -0.96 0.177 -0.0107 -0.62 -1.1135 -0.978 1988002 ChemDiv2_007008 CN1CCN(CCCNC(=O)c2ccc3c(Cl)c4CCCCc4nc3c2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O13 compound treatment 0.199 -0.0131 -0.4 0.175 -0.0127 -0.73 -0.8037 -0.9596 1988003 ChemDiv2_007009 CCOC(=O)c1ccc(NC(=O)CCc2c(C)nc3cc(nn3c2C)c4ccccc4OC)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O14 compound treatment 0.193 -0.0191 -0.59 0.196 0.00828 0.48 -0.0765 -0.1012 1988004 ChemDiv2_007010 CC(C)N(Cc1nc(no1)c2ccccc2)C(=O)COc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O15 compound treatment 0.199 -0.0131 -0.4 0.189 0.00128 0.07 -0.232 -0.5679 1988005 ChemDiv2_007011 Cc1nc2ncnn2c(C)c1CCC(=O)NCc3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O16 compound treatment 0.195 -0.0171 -0.52 0.173 -0.0147 -0.85 -0.9724 -0.9731 1988006 ChemDiv2_007012 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O17 compound treatment 0.196 -0.0161 -0.49 0.179 -0.00872 -0.5 -0.7056 -1.0 1988007 ChemDiv2_007013 CCOc1ccc2nc(NC(=O)C(CC(C)C)NS(=O)(=O)c3ccc4n(C)c(=O)oc4c3)sc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O18 compound treatment 0.202 -0.0101 -0.31 0.192 0.00428 0.25 -0.0442 -0.1116 1988008 ChemDiv2_007014 CCCN(C(=O)c1oc(=O)c2ccccc2c1c3ccccc3)c4ccccc4OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O19 compound treatment 0.202 -0.0101 -0.31 0.181 -0.00672 -0.39 -0.4935 -0.9937 1988009 ChemDiv2_007015 CN(C1CCCCC1)C(=O)C(NS(=O)(=O)c2ccc3NC(=O)CCc3c2)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O20 compound treatment 0.184 -0.0281 -0.86 0.177 -0.0107 -0.62 -1.0483 -0.9868 1988010 ChemDiv2_007016 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCc4ccccc4C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O21 compound treatment 0.194 -0.0181 -0.56 0.185 -0.00272 -0.16 -0.5041 -0.873 1988011 ChemDiv2_007017 CCOc1ccc(cc1)C(=O)c2[nH]c(=O)c3ccccc3c2O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O22 compound treatment 0.198 -0.0141 -0.43 0.179 -0.00872 -0.5 -0.6621 -0.9971 1988012 ChemDiv2_007018 COc1ccc(cc1)c2nc(SCC(=O)N3CCCC3)c4c(=O)n(C)c(=O)n(C)c4n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O23 mock treatment 0.204 -0.00806 -0.25 0.186 -0.00172 -0.1 -0.2458 -0.9197 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 O24 mock treatment 0.223 0.0109 0.34 0.2 0.0123 0.71 0.7392 0.9419 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P01 compound treatment 0.227 0.0149 0.46 0.236 0.0483 2.79 2.2965 0.8126 1988013 ChemDiv2_007019 COc1ccc(CCNC(=O)CSc2nc(nc3n(C)c(=O)n(C)c(=O)c23)c4cccs4)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P02 compound treatment 0.227 0.0149 0.46 0.234 0.0463 2.67 2.2148 0.8167 1988014 ChemDiv2_007020 CCOc1ccc(cc1)c2cc(CCCC(=O)NCc3ccccc3)no2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P03 compound treatment 0.224 0.0119 0.37 0.218 0.0303 1.75 1.4961 0.8373 1988015 ChemDiv2_007021 COc1ccc(Cn2c(CCC(=O)N3CCOCC3)nc4cccnc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P04 compound treatment 0.232 0.0199 0.61 0.193 0.00528 0.3 0.6491 0.9479 1988016 ChemDiv2_007022 CCC(=O)Nc1ccc(cc1)c2cn3cccnc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P05 compound treatment 0.235 0.0229 0.71 0.215 0.0273 1.58 1.6128 0.9343 1988017 ChemDiv2_007023 CN(C)CCNC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P06 compound treatment 0.238 0.0259 0.8 0.227 0.0393 2.27 2.1682 0.9016 1988018 ChemDiv2_007024 Cc1c(nc2ncccn12)c3cccc(NC(=O)c4ccccc4F)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P07 compound treatment 0.226 0.0139 0.43 0.226 0.0383 2.21 1.8664 0.8288 1988019 ChemDiv2_007025 CC(C)N(C1CCCCC1)C(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P08 compound treatment 0.231 0.0189 0.58 0.214 0.0263 1.52 1.485 0.9135 1988020 ChemDiv2_007026 COc1ccc(cc1)C2=NOC(C2)C(=O)N3CCCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P09 compound treatment 0.242 0.0299 0.92 0.212 0.0243 1.4 1.6425 0.9792 1988021 ChemDiv2_007027 CN(C1CCCCC1)C(=O)c2cc(C)no2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P10 compound treatment 0.217 0.00494 0.15 0.217 0.0293 1.69 1.3031 0.7675 1988022 ChemDiv2_007028 COc1cccc(c1)C2=NOC(C2)C(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P11 compound treatment 0.219 0.00694 0.21 0.233 0.0453 2.62 2.0 0.7623 1988023 ChemDiv2_007029 Cc1noc(C(=O)NCCc2ccccc2)c1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P12 compound treatment 0.216 0.00394 0.12 0.196 0.00828 0.48 0.4236 0.8591 1988024 ChemDiv2_007030 COc1ccc(OC)c(c1)C2=NOC(C2)C(=O)Nc3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P13 compound treatment 0.171 -0.0411 -1.26 0.194 0.00628 0.36 -0.6367 -0.4846 1988025 ChemDiv2_007031 Cc1nc2ccccc2c3oc(cc13)C(=O)NCCCN4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P14 compound treatment 0.226 0.0139 0.43 0.216 0.0283 1.63 1.4579 0.8634 1988026 ChemDiv2_007032 CCOC(=O)C(CC)n1cnc2n(Cc3ccc(C)cc3)nnc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P15 compound treatment 0.217 0.00494 0.15 0.215 0.0273 1.58 1.2214 0.7717 1988027 ChemDiv2_007033 COc1ccccc1OCCn2c(nc3ccccc23)C4CN(C(=O)C4)c5cccc(SC)c5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P16 compound treatment 0.199 -0.0131 -0.4 0.201 0.0133 0.77 0.2581 0.2982 1988028 ChemDiv2_007034 CCOC(=O)Cn1cnc2n(Cc3ccccc3F)nnc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P17 compound treatment 0.261 0.0489 1.51 0.226 0.0383 2.21 2.6275 0.9824 1988029 ChemDiv2_007035 Clc1ccccc1n2c(=O)cc([nH]c2=O)N3CCc4ccccc4C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P18 compound treatment 0.221 0.00894 0.27 0.23 0.0423 2.44 1.921 0.7818 1988030 ChemDiv2_007036 COc1ccc(cc1)n2nnc3c(=O)n(CC(=O)NCC4CCCO4)cnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P19 compound treatment 0.229 0.0169 0.52 0.213 0.0253 1.46 1.4007 0.9036 1988031 ChemDiv2_007037 CC1CN(CC(C)O1)c2cc(=O)n(c3cc(Cl)ccc3C)c(=O)[nH]2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P20 compound treatment 0.246 0.0339 1.04 0.231 0.0433 2.5 2.5055 0.925 1988032 ChemDiv2_007038 CN(CCC#N)C(=O)Cn1ncc2c(=O)oc3ccccc3c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P21 compound treatment 0.234 0.0219 0.67 0.222 0.0343 1.98 1.877 0.8974 1988033 ChemDiv2_007039 O=c1cc([nH]c(=O)n1c2ccccc2)N3CCN(CC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P22 compound treatment 0.216 0.00394 0.12 0.244 0.0563 3.25 2.3841 0.7329 1988034 ChemDiv2_007040 COc1ccc(cc1)n2c(Cn3c(=O)sc4ccccc34)nnc2SCC(=O)N5CCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P23 mock treatment 0.236 0.0239 0.74 0.237 0.0493 2.85 2.5331 0.8616 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1388 P24 mock treatment 0.211 -0.00106 -0.03 0.215 0.0273 1.58 1.0909 0.6923 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A01 compound treatment 0.209 0.0206 0.63 0.179 -0.0173 -1.0 -0.2596 -0.2193 1988035 ChemDiv2_007041 Nc1cc(nn1S(=O)(=O)c2cccc3nsnc23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A02 compound treatment 0.224 0.0356 1.09 0.207 0.0107 0.62 1.2101 0.9631 1988036 ChemDiv2_007042 CCCCN(CC)C(=O)Cn1nc(Cc2ccncc2)c3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A03 compound treatment 0.197 0.00859 0.26 0.208 0.0117 0.67 0.6638 0.9163 1988037 ChemDiv2_007043 Clc1c2CCCc2nc3cc(ccc13)C(=O)NCC4COc5ccccc5O4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A04 compound treatment 0.223 0.0346 1.06 0.197 6.77E-4 0.04 0.78 0.7326 1988038 ChemDiv2_007044 COC(=O)c1cc2OCOc2cc1NC(=O)Cn3nc(Cc4ccncc4)c5ccccc5c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A05 compound treatment 0.234 0.0456 1.4 0.226 0.0297 1.71 2.2036 0.995 1988039 ChemDiv2_007045 Cc1cc2nc(CSc3nnc(N)s3)cc(=O)n2o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A06 compound treatment 0.222 0.0336 1.03 0.232 0.0357 2.06 2.1877 0.949 1988040 ChemDiv2_007046 CN(C(=O)C1CCCN1S(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2)c4ccc(C)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A07 compound treatment 0.19 0.00159 0.05 0.205 0.00868 0.5 0.3891 0.7726 1988041 ChemDiv2_007047 CCc1nn2c(=O)cc(CSc3nc(C)cc(=O)[nH]3)nc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A08 compound treatment 0.192 0.00359 0.11 0.185 -0.0113 -0.65 -0.3843 -0.5794 1988042 ChemDiv2_007048 NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3SCCN(Cc4ccccc4)c3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A09 compound treatment 0.213 0.0246 0.76 0.21 0.0137 0.79 1.0934 0.9998 1988043 ChemDiv2_007049 Cc1nc2c3ccccc3n4c(CCCC(=O)N5CCOCC5)nnc4n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A10 compound treatment 0.212 0.0236 0.73 0.193 -0.00332 -0.19 0.3774 0.5028 1988044 ChemDiv2_007050 CCN1CCSc2ccc(cc12)C(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A11 compound treatment 0.196 0.00759 0.23 0.206 0.00968 0.56 0.5604 0.925 1988045 ChemDiv2_007051 O=C(N1CCCC1)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A12 compound treatment 0.209 0.0206 0.63 0.202 0.00568 0.33 0.6797 0.9531 1988046 ChemDiv2_007052 O=C(Cn1ncc2ccsc2c1=O)NCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A13 compound treatment 0.222 0.0336 1.03 0.214 0.0177 1.02 1.4525 1.0 1988047 ChemDiv2_007053 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2c(oc3ccccc23)C(=O)Nc4ccccc4F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A14 compound treatment 0.21 0.0216 0.66 0.202 0.00568 0.33 0.7015 0.9471 1988048 ChemDiv2_007054 Cc1cc(C)c2c(=O)n(CC(=O)NCCCN3CCOCC3)sc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A15 compound treatment 0.206 0.0176 0.54 0.214 0.0177 1.02 1.1046 0.9559 1988049 ChemDiv2_007055 O=C(NCc1ccco1)c2cnn3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A16 compound treatment 0.197 0.00859 0.26 0.192 -0.00432 -0.25 0.0103 0.0284 1988050 ChemDiv2_007056 Cc1ccc(Cn2c(cc3sccc23)C(=O)NCCCN4CCOCC4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A17 compound treatment 0.218 0.0296 0.91 0.197 6.77E-4 0.04 0.6712 0.7368 1988051 ChemDiv2_007057 CCOC(=O)c1cnn(CCOC(=O)C(C)(C)C)c1NC(=O)C(C)(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A18 compound treatment 0.191 0.00259 0.08 0.185 -0.0113 -0.65 -0.406 -0.6163 1988052 ChemDiv2_007058 CC(C(=O)NCCCN1CCN(C)CC1)n2nc(c3ccccc3)c4cc(Cl)ccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A19 compound treatment 0.217 0.0286 0.88 0.221 0.0247 1.43 1.6297 0.9731 1988053 ChemDiv2_007059 CCOC(=O)N1CCc2c(C1)sc3n(C)c(=O)n(CCc4ccccc4)c(=O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A20 compound treatment 0.175 -0.0134 -0.41 0.184 -0.0123 -0.71 -0.7948 -0.9663 1988054 ChemDiv2_007060 CN(CCc1ccccn1)C(=O)c2cc3COc4ccccc4-c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A21 compound treatment 0.21 0.0216 0.66 0.207 0.0107 0.62 0.9057 0.9993 1988055 ChemDiv2_007061 CCOC(=O)N1CCN(CC1)c2nnc(Cc3cccnc3)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A22 compound treatment 0.215 0.0266 0.82 0.227 0.0307 1.77 1.8313 0.9384 1988056 ChemDiv2_007062 NS(=O)(=O)c1ccc(CCNc2ccc3nnc(c4ccccc4)n3n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A23 mock treatment 0.225 0.0366 1.13 0.198 0.00168 0.1 0.8643 0.7652 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 A24 mock treatment 0.242 0.0536 1.65 0.227 0.0307 1.77 2.4184 0.9993 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B01 compound treatment 0.25 0.0616 1.89 0.242 0.0457 2.64 3.205 0.9868 1988057 ChemDiv2_007063 CCn1ncc(C2=NOC(C2)C(=O)NCc3ccccc3)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B02 compound treatment 0.198 0.00959 0.3 0.198 0.00168 0.1 0.2771 0.8924 1988058 ChemDiv2_007064 O=C(Cn1cccc1)NC2CCCc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B03 compound treatment 0.198 0.00959 0.3 0.195 -0.00132 -0.08 0.1546 0.5073 1988059 ChemDiv2_007065 CCOC(=O)c1[nH]c(C)c(C(=O)N2CCCCC2)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B04 compound treatment 0.183 -0.00541 -0.17 0.188 -0.00832 -0.48 -0.4575 -0.8994 1988060 ChemDiv2_007066 O=C(C1CCCN1S(=O)(=O)c2cccc3cccnc23)N4CCc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B05 compound treatment 0.19 0.00159 0.05 0.194 -0.00232 -0.13 -0.0602 -0.4215 1988061 ChemDiv2_007067 O=C(CSc1ncnc2ccccc12)OCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B06 compound treatment 0.196 0.00759 0.23 0.191 -0.00532 -0.31 -0.0522 -0.1353 1988062 ChemDiv2_007068 Cc1nnc2ccc(NCCc3ccc(cc3)S(=O)(=O)N)nn12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B07 compound treatment 0.156 -0.0324 -1.0 0.173 -0.0233 -1.35 -1.6573 -0.989 1988063 ChemDiv2_007069 Cc1cccc(NC(=O)Cn2c(=O)oc3cc(ccc23)S(=O)(=O)NCc4ccccc4)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B08 compound treatment 0.191 0.00259 0.08 0.2 0.00368 0.21 0.2066 0.9106 1988064 ChemDiv2_007070 COc1ccc(OC)c(CCNc2ccc3nncn3n2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B09 compound treatment 0.182 -0.00641 -0.2 0.199 0.00268 0.15 -0.03 -0.1196 1988065 ChemDiv2_007071 CCOC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c3cccnc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B10 compound treatment 0.182 -0.00641 -0.2 0.183 -0.0133 -0.77 -0.6834 -0.8604 1988066 ChemDiv2_007072 C(Sc1ccc2nnc(c3ccccc3)n2n1)c4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B11 compound treatment 0.225 0.0366 1.13 0.24 0.0437 2.52 2.5797 0.9338 1988067 ChemDiv2_007073 CC(CCc1ccco1)NC(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B12 compound treatment 0.19 0.00159 0.05 0.197 6.77E-4 0.04 0.0623 0.9938 1988068 ChemDiv2_007074 CN(Cc1ccccc1)S(=O)(=O)c2ccc3NC(=O)CNC(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B13 compound treatment 0.184 -0.00441 -0.14 0.206 0.00968 0.56 0.2994 0.5206 1988069 ChemDiv2_007075 Cc1ccc(CNC(=O)Cn2ncc3COc4ccccc4-c32)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B14 compound treatment 0.189 5.94E-4 0.02 0.19 -0.00632 -0.37 -0.2453 -0.6709 1988070 ChemDiv2_007076 CC1CCCCC1NC(=O)CC2Oc3ccccc3NC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B15 compound treatment 0.187 -0.00141 -0.04 0.199 0.00268 0.15 0.0788 0.4905 1988071 ChemDiv2_007077 C1CN(c2nc3ccccc3n4cnnc24)c5ccccc5C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B16 compound treatment 0.191 0.00259 0.08 0.197 6.77E-4 0.04 0.0841 0.9462 1988072 ChemDiv2_007078 CCOc1ccc(cc1OCC)C(=O)N(C2CS(=O)(=O)C=C2)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B17 compound treatment 0.188 -4.06E-4 -0.01 0.19 -0.00632 -0.37 -0.2671 -0.7309 1988073 ChemDiv2_007079 CC(C)Nc1nc2ccccc2n3cnnc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B18 compound treatment 0.18 -0.00841 -0.26 0.192 -0.00432 -0.25 -0.3594 -0.9998 1988074 ChemDiv2_007080 CCN(CCN(C)C)C(=O)Cn1ncc2COc3ccc(C)cc3-c21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B19 compound treatment 0.196 0.00759 0.23 0.199 0.00268 0.15 0.2745 0.98 1988075 ChemDiv2_007081 COc1cc(NC(=O)C(Cc2ccccc2)n3cccc3)cc(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B20 compound treatment 0.199 0.0106 0.33 0.196 -3.23E-4 -0.02 0.2172 0.6656 1988076 ChemDiv2_007082 CC(C)NC(=O)c1cc2CS(=O)(=O)Cc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B21 compound treatment 0.198 0.00959 0.3 0.196 -3.23E-4 -0.02 0.1955 0.6611 1988077 ChemDiv2_007083 CN(Cc1ccccc1)C(=O)Cn2cccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B22 compound treatment 0.19 0.00159 0.05 0.19 -0.00632 -0.37 -0.2236 -0.6068 1988078 ChemDiv2_007084 CC1(C)CC(=O)N(CC(=O)Nc2ccc3OCCOc3c2)c4ccccc4S1(=O)=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B23 mock treatment 0.186 -0.00241 -0.07 0.198 0.00168 0.1 0.0162 0.1327 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 B24 mock treatment 0.195 0.00659 0.2 0.222 0.0257 1.48 1.1921 0.7964 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C01 compound treatment 0.198 0.00959 0.3 0.221 0.0247 1.43 1.2165 0.8358 1988079 ChemDiv2_007085 CCOc1ccc(cc1)c2cc(N)n(n2)S(=O)(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C02 compound treatment 0.184 -0.00441 -0.14 0.186 -0.0103 -0.6 -0.5174 -0.8462 1988080 ChemDiv2_007086 COc1ccc(N(C)C(=O)Cn2nc(Cc3ccncc3)c4ccccc4c2=O)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C03 compound treatment 0.177 -0.0114 -0.35 0.18 -0.0163 -0.94 -0.9147 -0.9093 1988081 ChemDiv2_007087 Clc1c2CCCc2nc3cc(ccc13)C(=O)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C04 compound treatment 0.183 -0.00541 -0.17 0.186 -0.0103 -0.6 -0.5392 -0.8711 1988082 ChemDiv2_007088 CCCCN(Cc1ccco1)C(=O)Cn2nc(Cc3ccncc3)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C05 compound treatment 0.195 0.00659 0.2 0.183 -0.0133 -0.77 -0.4007 -0.5036 1988083 ChemDiv2_007089 Cc1cc2nc(CSc3nc4sc5CCCCc5c4c(=O)n3C)cc(=O)n2o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C06 compound treatment 0.18 -0.00841 -0.26 0.18 -0.0163 -0.94 -0.8495 -0.8689 1988084 ChemDiv2_007090 CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C07 compound treatment 0.181 -0.00741 -0.23 0.185 -0.0113 -0.65 -0.6235 -0.9003 1988085 ChemDiv2_007091 CCc1nn2c(=O)cc(CSc3nc4sc5CCCCc5c4c(=O)n3C)nc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C08 compound treatment 0.164 -0.0244 -0.75 0.165 -0.0313 -1.81 -1.81 -0.9241 1988086 ChemDiv2_007092 CCN1CCN(CCCNC(=O)c2ccc3SCCN(Cc4ccccc4)c3c2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C09 compound treatment 0.182 -0.00641 -0.2 0.196 -3.23E-4 -0.02 -0.1525 -0.7705 1988087 ChemDiv2_007093 Cc1nc2c3ccccc3n4c(CCCC(=O)NCCc5ccccc5)nnc4n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C10 compound treatment 0.172 -0.0164 -0.5 0.17 -0.0263 -1.52 -1.4319 -0.8938 1988088 ChemDiv2_007094 COc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)NCCCN3CCc4ccccc4C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C11 compound treatment 0.19 0.00159 0.05 0.189 -0.00732 -0.42 -0.2644 -0.621 1988089 ChemDiv2_007095 Fc1ccc(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C12 compound treatment 0.17 -0.0184 -0.57 0.183 -0.0133 -0.77 -0.9444 -0.9886 1988090 ChemDiv2_007096 O=C(Cn1ncc2ccsc2c1=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C13 compound treatment 0.183 -0.00541 -0.17 0.182 -0.0143 -0.83 -0.7025 -0.8326 1988091 ChemDiv2_007097 CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)COC)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C14 compound treatment 0.193 0.00459 0.14 0.198 0.00168 0.1 0.1684 0.9831 1988092 ChemDiv2_007098 Cc1ccc(CNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C15 compound treatment 0.184 -0.00441 -0.14 0.184 -0.0123 -0.71 -0.5991 -0.8269 1988093 ChemDiv2_007099 CC1CCN(CC1)C(=O)c2cnn3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C16 compound treatment 0.185 -0.00341 -0.1 0.182 -0.0143 -0.83 -0.659 -0.7903 1988094 ChemDiv2_007100 Cn1c(cc2sccc12)C(=O)NC3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C17 compound treatment 0.181 -0.00741 -0.23 0.181 -0.0153 -0.89 -0.7869 -0.861 1988095 ChemDiv2_007101 Cn1c(=O)[nH]c(=O)c2n(Cc3ccc(Cl)cc3)c(CN4CCN(Cc5ccccc5)CC4)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C18 compound treatment 0.184 -0.00441 -0.14 0.183 -0.0133 -0.77 -0.6399 -0.819 1988096 ChemDiv2_007102 COc1ccc2n(C)c3c(=O)n(CCO)c(SCC(=O)c4ccccc4)nc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C19 compound treatment 0.182 -0.00641 -0.2 0.183 -0.0133 -0.77 -0.6834 -0.8604 1988097 ChemDiv2_007103 Cc1nc2c3ccccc3n(CC#N)c(=O)n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C20 compound treatment 0.166 -0.0224 -0.69 0.168 -0.0283 -1.64 -1.644 -0.9262 1988098 ChemDiv2_007104 O=C(NCCCN1CCCCCC1)c2cc3COc4ccccc4-c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C21 compound treatment 0.178 -0.0104 -0.32 0.173 -0.0233 -1.35 -1.1788 -0.8514 1988099 ChemDiv2_007105 C(N1CCN(CC1)c2nnc(Cc3cccnc3)c4ccccc24)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C22 compound treatment 0.185 -0.00341 -0.1 0.181 -0.0153 -0.89 -0.6999 -0.7853 1988100 ChemDiv2_007106 CN(CCNc1ccc2nnc(c3ccccc3)n2n1)C4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C23 mock treatment 0.174 -0.0144 -0.44 0.18 -0.0163 -0.94 -0.9799 -0.9407 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 C24 mock treatment 0.173 -0.0154 -0.47 0.207 0.0107 0.62 0.1011 0.1299 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D01 compound treatment 0.218 0.0296 0.91 0.207 0.0107 0.62 1.0797 0.982 1988101 ChemDiv2_007107 CCn1ncc(C2=NOC(C2)C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D02 compound treatment 0.192 0.00359 0.11 0.192 -0.00432 -0.25 -0.0984 -0.3604 1988102 ChemDiv2_007108 O=C(Cn1cccc1)NCc2cccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D03 compound treatment 0.193 0.00459 0.14 0.191 -0.00532 -0.31 -0.1175 -0.3472 1988103 ChemDiv2_007109 CCOC(=O)c1c(C)c(C(=O)N(C)C2CCCCC2)c(C)n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D04 compound treatment 0.198 0.00959 0.3 0.194 -0.00232 -0.13 0.1138 0.351 1988104 ChemDiv2_007110 CCOc1ccc(OCC)c(NC(=O)C2CCCN2S(=O)(=O)c3cccc4cccnc34)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D05 compound treatment 0.193 0.00459 0.14 0.189 -0.00732 -0.42 -0.1992 -0.4467 1988105 ChemDiv2_007111 CC(=O)N1CCc2c(C1)sc3n(Cc4ccccc4F)c(=O)n(c5ccccc5)c(=O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D06 compound treatment 0.187 -0.00141 -0.04 0.188 -0.00832 -0.48 -0.3705 -0.7676 1988106 ChemDiv2_007112 Cc1nnc2ccc(NCc3ccccc3)nn12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D07 compound treatment 0.182 -0.00641 -0.2 0.202 0.00568 0.33 0.0926 0.242 1988107 ChemDiv2_007113 CC1CC(C)CN(C1)S(=O)(=O)c2ccc3n(CC(=O)NCCc4ccccc4)c(=O)oc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D08 compound treatment 0.186 -0.00241 -0.07 0.192 -0.00432 -0.25 -0.2289 -0.8789 1988108 ChemDiv2_007114 C(Nc1ccc2nncn2n1)c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D09 compound treatment 0.183 -0.00541 -0.17 0.19 -0.00632 -0.37 -0.3758 -0.9365 1988109 ChemDiv2_007115 COc1ccc(CCn2c(=O)n(Cc3ccc(C#N)cc3)c4ncccc4c2=O)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D10 compound treatment 0.175 -0.0134 -0.41 0.184 -0.0123 -0.71 -0.7948 -0.9663 1988110 ChemDiv2_007116 C(Sc1ccc2nnc(c3ccccc3)n2n1)c4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D11 compound treatment 0.185 -0.00341 -0.1 0.188 -0.00832 -0.48 -0.414 -0.8415 1988111 ChemDiv2_007117 CC(C)NC(=O)Cn1ncc2COc3ccccc3-c21 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D12 compound treatment 0.189 5.94E-4 0.02 0.189 -0.00732 -0.42 -0.2862 -0.6759 1988112 ChemDiv2_007118 O=C(CN1C(=O)CCSc2ccccc12)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D13 compound treatment 0.19 0.00159 0.05 0.2 0.00368 0.21 0.1849 0.848 1988113 ChemDiv2_007119 O=C(Cn1ncc2COc3ccccc3-c21)Nc4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D14 compound treatment 0.216 0.0276 0.85 0.218 0.0217 1.25 1.4854 0.9821 1988114 ChemDiv2_007120 Cc1ccc2nc(NC(=O)CC3Oc4ccccc4NC3=O)sc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D15 compound treatment 0.185 -0.00341 -0.1 0.186 -0.0103 -0.6 -0.4957 -0.8188 1988115 ChemDiv2_007121 CN(c1cccc(C)c1)c2nc3ccccc3n4cnnc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D16 compound treatment 0.191 0.00259 0.08 0.191 -0.00532 -0.31 -0.161 -0.5068 1988116 ChemDiv2_007122 O=C(C1CCCC1)N(C2CS(=O)(=O)C=C2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D17 compound treatment 0.186 -0.00241 -0.07 0.191 -0.00532 -0.31 -0.2697 -0.853 1988117 ChemDiv2_007123 CC(C)N(CCNc1nc2ccccc2c3nc(nn13)c4cccnc4)Cc5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D18 compound treatment 0.193 0.00459 0.14 0.193 -0.00332 -0.19 -0.0358 -0.1502 1988118 ChemDiv2_007124 Cc1ccc(CCNC(=O)Cn2ncc3COc4ccc(C)cc4-c32)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D19 compound treatment 0.182 -0.00641 -0.2 0.189 -0.00732 -0.42 -0.4384 -0.9396 1988119 ChemDiv2_007125 O=C(C(Cc1ccccc1)n2cccc2)N3CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D20 compound treatment 0.185 -0.00341 -0.1 0.188 -0.00832 -0.48 -0.414 -0.8415 1988120 ChemDiv2_007126 CC(C)CCNC(=O)c1cc2CS(=O)(=O)Cc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D21 compound treatment 0.193 0.00459 0.14 0.189 -0.00732 -0.42 -0.1992 -0.4467 1988121 ChemDiv2_007127 Fc1ccc(NC(=O)Cn2cccc2)c(F)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D22 compound treatment 0.184 -0.00441 -0.14 0.187 -0.00932 -0.54 -0.4766 -0.8583 1988122 ChemDiv2_007128 Cc1cc(F)ccc1NC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D23 mock treatment 0.184 -0.00441 -0.14 0.187 -0.00932 -0.54 -0.4766 -0.8583 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 D24 mock treatment 0.193 0.00459 0.14 0.2 0.00368 0.21 0.2501 0.9804 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E01 compound treatment 0.18 -0.00841 -0.26 0.228 0.0317 1.83 1.111 0.6012 1988123 ChemDiv2_007129 CCCS(=O)(=O)n1nc(cc1N)c2ccc(OC)cc2OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E02 compound treatment 0.2 0.0116 0.36 0.204 0.00768 0.44 0.5657 0.9942 1988124 ChemDiv2_007130 COc1ccc(Cl)cc1N(C)C(=O)Cn2nc(Cc3ccncc3)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E03 compound treatment 0.187 -0.00141 -0.04 0.189 -0.00732 -0.42 -0.3297 -0.7754 1988125 ChemDiv2_007131 CN(C(=O)c1ccc2c(Cl)c3CCCc3nc2c1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E04 compound treatment 0.188 -4.06E-4 -0.01 0.199 0.00268 0.15 0.1005 0.6479 1988126 ChemDiv2_007132 COc1ccc(OC)c(CCNC(=O)Cn2nc(Cc3ccncc3)c4ccccc4c2=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E05 compound treatment 0.193 0.00459 0.14 0.189 -0.00732 -0.42 -0.1992 -0.4467 1988127 ChemDiv2_007133 Clc1ccc(SCc2cc(=O)n3ccsc3n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E06 compound treatment 0.188 -4.06E-4 -0.01 0.185 -0.0113 -0.65 -0.4713 -0.7205 1988128 ChemDiv2_007134 CN(CC(=O)NCc1cccs1)S(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E07 compound treatment 0.186 -0.00241 -0.07 0.189 -0.00732 -0.42 -0.3514 -0.8184 1988129 ChemDiv2_007135 C1CN(CCO1)c2nc3c(nnn3c4ccccc24)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E08 compound treatment 0.186 -0.00241 -0.07 0.196 -3.23E-4 -0.02 -0.0655 -0.8584 1988130 ChemDiv2_007136 O=C(N1CCCCC1)c2ccc3SCCN(Cc4ccccc4)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E09 compound treatment 0.184 -0.00441 -0.14 0.183 -0.0133 -0.77 -0.6399 -0.819 1988131 ChemDiv2_007137 Cc1nc2c3ccccc3n4c(CCCC(=O)N5CCC(CC5)C(=O)N)nnc4n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E10 compound treatment 0.186 -0.00241 -0.07 0.188 -0.00832 -0.48 -0.3922 -0.8065 1988132 ChemDiv2_007138 O=C(CCCn1nc(c2ccccc2)c3ccccc13)NCC4CCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E11 compound treatment 0.19 0.00159 0.05 0.194 -0.00232 -0.13 -0.0602 -0.4215 1988133 ChemDiv2_007139 Cc1ccc(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E12 compound treatment 0.188 -4.06E-4 -0.01 0.185 -0.0113 -0.65 -0.4713 -0.7205 1988134 ChemDiv2_007140 CN(Cc1ccccc1)C(=O)Cn2ncc3ccsc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E13 compound treatment 0.253 0.0646 1.99 0.229 0.0327 1.89 2.7393 0.9997 1988135 ChemDiv2_007141 CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c4cccs4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E14 compound treatment 0.194 0.00559 0.17 0.194 -0.00232 -0.13 0.0268 0.1228 1988136 ChemDiv2_007142 Cc1cc(C)c2c(=O)n(CC(=O)N3CCCCC3)sc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E15 compound treatment 0.182 -0.00641 -0.2 0.195 -0.00132 -0.08 -0.1933 -0.9149 1988137 ChemDiv2_007143 O=C(N1CCN(CC1)C2CCCCC2)c3cnn4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E16 compound treatment 0.211 0.0226 0.69 0.204 0.00768 0.44 0.8049 0.9765 1988138 ChemDiv2_007144 CC1CCCCC1NC(=O)c2cc3sccc3n2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E17 compound treatment 0.183 -0.00541 -0.17 0.186 -0.0103 -0.6 -0.5392 -0.8711 1988139 ChemDiv2_007145 Cn1c(=O)[nH]c(=O)c2n(CCc3ccccc3)c(CN4CCN(CC4)c5ccccc5F)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E18 compound treatment 0.189 5.94E-4 0.02 0.189 -0.00732 -0.42 -0.2862 -0.6759 1988140 ChemDiv2_007146 COc1ccc2n(C)c3c(=O)n(CCO)c(SCC(C)C)nc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E19 compound treatment 0.19 0.00159 0.05 0.186 -0.0103 -0.6 -0.3869 -0.6468 1988141 ChemDiv2_007147 Cc1cc(C)n(CCc2nc3c4ccccc4n(CC#N)c(=O)n3n2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E20 compound treatment 0.154 -0.0344 -1.06 0.155 -0.0413 -2.39 -2.4359 -0.933 1988142 ChemDiv2_007148 O=C(Nc1cccc(C#N)c1)c2cc3COc4ccccc4-c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E21 compound treatment 0.182 -0.00641 -0.2 0.177 -0.0193 -1.12 -0.9285 -0.8193 1988143 ChemDiv2_007149 C(c1cccnc1)c2nnc(N3CCN(CC3)c4ccccn4)c5ccccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E22 compound treatment 0.18 -0.00841 -0.26 0.181 -0.0153 -0.89 -0.8086 -0.877 1988144 ChemDiv2_007150 CCN(CC)CCNc1ccc2nnc(c3ccc(F)cc3)n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E23 mock treatment 0.185 -0.00341 -0.1 0.181 -0.0153 -0.89 -0.6999 -0.7853 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 E24 mock treatment 0.194 0.00559 0.17 0.2 0.00368 0.21 0.2718 0.9945 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F01 compound treatment 0.243 0.0546 1.68 0.264 0.0677 3.91 3.9513 0.9288 1988145 ChemDiv2_007151 Clc1ccccc1NC(=O)CSc2ncc(c(=O)[nH]2)S(=O)(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F02 compound treatment 0.194 0.00559 0.17 0.197 6.77E-4 0.04 0.1493 0.8463 1988146 ChemDiv2_007152 Cc1ccc2nc(NC(=O)Cn3cccc3)sc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F03 compound treatment 0.189 5.94E-4 0.02 0.193 -0.00332 -0.19 -0.1228 -0.6369 1988147 ChemDiv2_007153 CCOC(=O)c1c(C)c(C(=O)N2CCCCC2)c(C)n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F04 compound treatment 0.187 -0.00141 -0.04 0.192 -0.00432 -0.25 -0.2071 -0.8174 1988148 ChemDiv2_007154 O=C(NCc1ccccc1)C2CCCN2S(=O)(=O)c3cccc4cccnc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F05 compound treatment 0.183 -0.00541 -0.17 0.188 -0.00832 -0.48 -0.4575 -0.8994 1988149 ChemDiv2_007155 CC(=O)N1CCc2c(C1)sc3n(Cc4ccccc4C#N)c(=O)n(c5ccccc5)c(=O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F06 compound treatment 0.194 0.00559 0.17 0.199 0.00268 0.15 0.231 0.9986 1988150 ChemDiv2_007156 C(Nc1ccc2nncn2n1)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F07 compound treatment 0.196 0.00759 0.23 0.203 0.00668 0.39 0.4379 0.9711 1988151 ChemDiv2_007157 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCc4ccccc34)NC5CCCCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F08 compound treatment 0.189 5.94E-4 0.02 0.196 -3.23E-4 -0.02 -3.0E-4 -0.0101 1988152 ChemDiv2_007158 CC1CC(C)CN(C1)c2ccc3nncn3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F09 compound treatment 0.229 0.0406 1.25 0.222 0.0257 1.48 1.9315 0.9963 1988153 ChemDiv2_007159 Fc1cccc(Cn2c(=O)n(CCc3c[nH]c4ccccc34)c(=O)c5cccnc25)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F10 compound treatment 0.181 -0.00741 -0.23 0.187 -0.00932 -0.54 -0.5418 -0.9267 1988154 ChemDiv2_007160 COC(=O)CSc1ccc2nnc(c3ccccc3)n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F11 compound treatment 0.199 0.0106 0.33 0.197 6.77E-4 0.04 0.258 0.7864 1988155 ChemDiv2_007161 O=C(Cn1ncc2COc3ccccc3-c21)NCc4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F12 compound treatment 0.195 0.00659 0.2 0.192 -0.00432 -0.25 -0.0332 -0.1031 1988156 ChemDiv2_007162 O=C(CN1C(=O)CCSc2ccccc12)NCCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F13 compound treatment 0.213 0.0246 0.76 0.223 0.0267 1.54 1.6244 0.9463 1988157 ChemDiv2_007163 NS(=O)(=O)c1ccc(NC(=O)Cn2ncc3COc4ccccc4-c32)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F14 compound treatment 0.203 0.0146 0.45 0.209 0.0127 0.73 0.8351 0.9724 1988158 ChemDiv2_007164 CCOc1ccc(OCC)c(NC(=O)CC2Oc3ccccc3NC2=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F15 compound treatment 0.192 0.00359 0.11 0.191 -0.00532 -0.31 -0.1392 -0.4262 1988159 ChemDiv2_007165 CCN(c1ccccc1)c2nc3ccccc3n4cnnc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F16 compound treatment 0.2 0.0116 0.36 0.198 0.00168 0.1 0.3206 0.8678 1988160 ChemDiv2_007166 O=C(N(C1CS(=O)(=O)C=C1)c2ccccc2)c3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F17 compound treatment 0.196 0.00759 0.23 0.192 -0.00432 -0.25 -0.0114 -0.0334 1988161 ChemDiv2_007167 COc1cc2nc(NCc3ccccc3)n4nc(nc4c2cc1OC)c5cccnc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F18 compound treatment 0.226 0.0376 1.16 0.215 0.0187 1.08 1.5804 0.9994 1988162 ChemDiv2_007168 CCc1nnc(NC(=O)Cn2ncc3COc4ccc(C)cc4-c32)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F19 compound treatment 0.186 -0.00241 -0.07 0.196 -3.23E-4 -0.02 -0.0655 -0.8584 1988163 ChemDiv2_007169 Cc1ccc(CNC(=O)C(Cc2ccccc2)n3cccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F20 compound treatment 0.184 -0.00441 -0.14 0.187 -0.00932 -0.54 -0.4766 -0.8583 1988164 ChemDiv2_007170 CCN1CCCC1CNC(=O)c2cc3CS(=O)(=O)Cc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F21 compound treatment 0.192 0.00359 0.11 0.198 0.00168 0.1 0.1467 0.9978 1988165 ChemDiv2_007171 CCc1ccc(NC(=O)Cn2cccc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F22 compound treatment 0.185 -0.00341 -0.1 0.187 -0.00932 -0.54 -0.4548 -0.8291 1988166 ChemDiv2_007172 COc1ccc(OC)c(CCNC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F23 mock treatment 0.181 -0.00741 -0.23 0.185 -0.0113 -0.65 -0.6235 -0.9003 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 F24 mock treatment 0.195 0.00659 0.2 0.232 0.0357 2.06 1.6005 0.773 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G01 compound treatment 0.162 -0.0264 -0.81 0.202 0.00568 0.33 -0.3424 -0.3909 1988167 ChemDiv2_007173 Oc1ccccc1Cc2c(O)nc3SCCCn3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G02 compound treatment 0.198 0.00959 0.3 0.196 -3.23E-4 -0.02 0.1955 0.6611 1988168 ChemDiv2_007174 CN(C(=O)Cn1nc(Cc2ccncc2)c3ccccc3c1=O)c4ccccc4F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G03 compound treatment 0.173 -0.0154 -0.47 0.173 -0.0233 -1.35 -1.2876 -0.9017 1988169 ChemDiv2_007175 Clc1c2CCCc2nc3cc(ccc13)C(=O)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G04 compound treatment 0.185 -0.00341 -0.1 0.187 -0.00932 -0.54 -0.4548 -0.8291 1988170 ChemDiv2_007176 O=C(Cn1nc(Cc2cccnc2)c3ccccc3c1=O)NCC4COc5ccccc5O4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G05 compound treatment 0.195 0.00659 0.2 0.193 -0.00332 -0.19 0.0077 0.0275 1988171 ChemDiv2_007177 OC(=O)c1ccccc1SCc2cc(=O)n3ccsc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G06 compound treatment 0.192 0.00359 0.11 0.181 -0.0153 -0.89 -0.5477 -0.614 1988172 ChemDiv2_007178 CCn1c(=O)c(=O)n(CC)c2cc(ccc12)S(=O)(=O)NCc3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G07 compound treatment 0.177 -0.0114 -0.35 0.201 0.00468 0.27 -0.057 -0.1288 1988173 ChemDiv2_007179 CC(=O)NCCNc1nc2c(nnn2c3ccccc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G08 compound treatment 0.211 0.0226 0.69 0.234 0.0377 2.18 2.0302 0.8887 1988174 ChemDiv2_007180 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc3SCCN(Cc4ccc(C)cc4)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G09 compound treatment 0.189 5.94E-4 0.02 0.187 -0.00932 -0.54 -0.3678 -0.6827 1988175 ChemDiv2_007181 Cc1nc2c3ccccc3n4c(CCCC(=O)NCC5CCCO5)nnc4n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G10 compound treatment 0.166 -0.0224 -0.69 0.178 -0.0183 -1.06 -1.2356 -0.9784 1988176 ChemDiv2_007182 COc1ccc(cc1OC)C2OC(=O)CC2C(=O)N3CCN(CC3)c4cc(Cl)ccc4C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G11 compound treatment 0.178 -0.0104 -0.32 0.182 -0.0143 -0.83 -0.8113 -0.9146 1988177 ChemDiv2_007183 CN(C1CCCCC1)C(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G12 compound treatment 0.188 -4.06E-4 -0.01 0.186 -0.0103 -0.6 -0.4304 -0.7218 1988178 ChemDiv2_007184 O=C(Cn1ncc2ccsc2c1=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G13 compound treatment 0.176 -0.0124 -0.38 0.184 -0.0123 -0.71 -0.7731 -0.9573 1988179 ChemDiv2_007185 O=c1n(Cc2ccccn2)c(=O)c3sc4ccccc4c3n1CCN5CCOCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G14 compound treatment 0.185 -0.00341 -0.1 0.186 -0.0103 -0.6 -0.4957 -0.8188 1988180 ChemDiv2_007186 CCCNC(=O)Cn1sc2nc(C)cc(C)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G15 compound treatment 0.201 0.0126 0.39 0.204 0.00768 0.44 0.5874 0.9977 1988181 ChemDiv2_007187 CCOC(=O)c1ccc(NC(=O)c2cnn3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G16 compound treatment 0.195 0.00659 0.2 0.193 -0.00332 -0.19 0.0077 0.0275 1988182 ChemDiv2_007188 CCn1c(cc2sccc12)C(=O)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G17 compound treatment 0.188 -4.06E-4 -0.01 0.185 -0.0113 -0.65 -0.4713 -0.7205 1988183 ChemDiv2_007189 Cn1c(=O)[nH]c(=O)c2n(CCCc3ccccc3)c(CN4CCOCC4)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G18 compound treatment 0.188 -4.06E-4 -0.01 0.186 -0.0103 -0.6 -0.4304 -0.7218 1988184 ChemDiv2_007190 Cc1cc(NC(=O)c2cc3COc4cccc(C)c4-c3s2)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G19 compound treatment 0.189 5.94E-4 0.02 0.183 -0.0133 -0.77 -0.5312 -0.6901 1988185 ChemDiv2_007191 Cc1cc(C)n(CCc2nc3c4ccccc4n(Cc5ccc(F)cc5)c(=O)n3n2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G20 compound treatment 0.176 -0.0124 -0.38 0.188 -0.00832 -0.48 -0.6097 -0.9935 1988186 ChemDiv2_007192 Cc1ccc(CNC(=O)c2cc3COc4ccccc4-c3s2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G21 compound treatment 0.182 -0.00641 -0.2 0.185 -0.0113 -0.65 -0.6018 -0.881 1988187 ChemDiv2_007193 C(c1cccnc1)c2nnc(N3CCC4(CC3)OCCO4)c5ccccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G22 compound treatment 0.185 -0.00341 -0.1 0.189 -0.00732 -0.42 -0.3731 -0.8564 1988188 ChemDiv2_007194 CN(C1CCCC1)C2CCN(CC2)c3ccc4nnc(c5ccc(F)cc5)n4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G23 mock treatment 0.185 -0.00341 -0.1 0.186 -0.0103 -0.6 -0.4957 -0.8188 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 G24 mock treatment 0.186 -0.00241 -0.07 0.205 0.00868 0.5 0.3021 0.5962 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H01 compound treatment 0.233 0.0446 1.37 0.24 0.0437 2.52 2.7536 0.959 1988189 ChemDiv2_007195 COc1ccc(NC(=O)CSc2ncc(c(=O)[nH]2)S(=O)(=O)c3ccccc3)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H02 compound treatment 0.194 0.00559 0.17 0.194 -0.00232 -0.13 0.0268 0.1228 1988190 ChemDiv2_007196 Cc1cccc(NC(=O)Cn2cccc2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H03 compound treatment 0.189 5.94E-4 0.02 0.207 0.0107 0.62 0.449 0.7277 1988191 ChemDiv2_007197 Fc1ccccc1CSc2nc3ncccc3c(=O)n2Cc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H04 compound treatment 0.187 -0.00141 -0.04 0.184 -0.0123 -0.71 -0.5339 -0.7487 1988192 ChemDiv2_007198 CN(CC(=O)Nc1nc(C)cs1)S(=O)(=O)c2cccc3cccnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H05 compound treatment 0.206 0.0176 0.54 0.197 6.77E-4 0.04 0.4103 0.7563 1988193 ChemDiv2_007199 COc1ccccc1NC(=O)Cn2c(=O)n(c3ccccc3)c(=O)c4c5CCN(Cc5sc24)C(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H06 compound treatment 0.191 0.00259 0.08 0.188 -0.00832 -0.48 -0.2835 -0.5818 1988194 ChemDiv2_007200 C(Cc1ccccc1)Nc2ccc3nncn3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H07 compound treatment 0.211 0.0226 0.69 0.206 0.00968 0.56 0.8866 0.9942 1988195 ChemDiv2_007201 Cc1ccnc(NC(=O)Cn2c(=O)oc3cc(ccc23)S(=O)(=O)N4CCc5ccccc45)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H08 compound treatment 0.177 -0.0114 -0.35 0.178 -0.0183 -1.06 -0.9964 -0.8937 1988196 ChemDiv2_007202 Cc1nnc2ccc(nn12)N3CCC(C3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H09 compound treatment 0.192 0.00359 0.11 0.187 -0.00932 -0.54 -0.3026 -0.5505 1988197 ChemDiv2_007203 Cc1ccc2[nH]c(=O)c3cc(sc3c2c1)C(=O)N4CCCc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H10 compound treatment 0.188 -4.06E-4 -0.01 0.186 -0.0103 -0.6 -0.4304 -0.7218 1988198 ChemDiv2_007204 COC(=O)C(C)Sc1ccc2nnc(c3ccccc3)n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H11 compound treatment 0.192 0.00359 0.11 0.186 -0.0103 -0.6 -0.3434 -0.5664 1988199 ChemDiv2_007205 O=C(Cn1ncc2COc3ccccc3-c21)NCCCN4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H12 compound treatment 0.19 0.00159 0.05 0.188 -0.00832 -0.48 -0.3053 -0.6317 1988200 ChemDiv2_007206 O=C(CN1C(=O)CCSc2ccccc12)N3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H13 compound treatment 0.189 5.94E-4 0.02 0.209 0.0127 0.73 0.5307 0.7245 1988201 ChemDiv2_007207 O=C(Cn1ncc2COc3ccccc3-c21)NCCc4ccsc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H14 compound treatment 0.202 0.0136 0.42 0.193 -0.00332 -0.19 0.1599 0.3476 1988202 ChemDiv2_007208 O=C(CC1Oc2ccccc2NC1=O)N3CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H15 compound treatment 0.177 -0.0114 -0.35 0.181 -0.0153 -0.89 -0.8739 -0.9179 1988203 ChemDiv2_007209 C1CC1Nc2nc3ccccc3n4cnnc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H16 compound treatment 0.189 5.94E-4 0.02 0.185 -0.0113 -0.65 -0.4495 -0.6871 1988204 ChemDiv2_007210 CCC(=O)N(C1CS(=O)(=O)C=C1)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H17 compound treatment 0.181 -0.00741 -0.23 0.179 -0.0173 -1.0 -0.8686 -0.8464 1988205 ChemDiv2_007211 COc1cc2nc(NCCCN3CCCCC3C)n4nc(nc4c2cc1OC)c5cccnc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H18 compound treatment 0.18 -0.00841 -0.26 0.185 -0.0113 -0.65 -0.6452 -0.9175 1988206 ChemDiv2_007212 COC(=O)c1sccc1NC(=O)Cn2ncc3COc4ccc(C)cc4-c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H19 compound treatment 0.182 -0.00641 -0.2 0.183 -0.0133 -0.77 -0.6834 -0.8604 1988207 ChemDiv2_007213 O=C(NCc1ccc2OCOc2c1)C(Cc3ccccc3)n4cccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H20 compound treatment 0.192 0.00359 0.11 0.189 -0.00732 -0.42 -0.2209 -0.5054 1988208 ChemDiv2_007214 CC1CCCCC1NC(=O)c2cc3CS(=O)(=O)Cc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H21 compound treatment 0.187 -0.00141 -0.04 0.185 -0.0113 -0.65 -0.493 -0.7522 1988209 ChemDiv2_007215 Cc1ccc(CNC(=O)Cn2cccc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H22 compound treatment 0.177 -0.0114 -0.35 0.18 -0.0163 -0.94 -0.9147 -0.9093 1988210 ChemDiv2_007216 Fc1ccccc1Cn2c(nc3ccccc23)N4CCC(CC4)C(=O)NCc5ccccn5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H23 mock treatment 0.188 -4.06E-4 -0.01 0.185 -0.0113 -0.65 -0.4713 -0.7205 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 H24 mock treatment 0.189 5.94E-4 0.02 0.202 0.00568 0.33 0.2448 0.7453 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I01 compound treatment 0.197 0.00859 0.26 0.204 0.00768 0.44 0.5004 0.9694 1988211 ChemDiv2_007217 COC(=O)c1ccccc1NC(=O)c2ccc3c(Cl)c4CCCc4nc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I02 compound treatment 0.196 0.00759 0.23 0.201 0.00468 0.27 0.3562 0.9974 1988212 ChemDiv2_007218 Clc1ccc(CCNC(=O)Cn2nc(Cc3ccncc3)c4ccccc4c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I03 compound treatment 0.191 0.00259 0.08 0.199 0.00268 0.15 0.1658 0.9526 1988213 ChemDiv2_007219 OC(=O)CSc1c2CCCc2nc3cc(ccc13)C(=O)NCc4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I04 compound treatment 0.187 -0.00141 -0.04 0.193 -0.00332 -0.19 -0.1663 -0.8453 1988214 ChemDiv2_007220 C=CCN(C(=O)Cn1nc(Cc2cccnc2)c3ccccc3c1=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I05 compound treatment 0.197 0.00859 0.26 0.199 0.00268 0.15 0.2962 0.9674 1988215 ChemDiv2_007221 O=c1cc(CSc2nc3ccccc3[nH]2)nc4sccn14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I06 compound treatment 0.196 0.00759 0.23 0.188 -0.00832 -0.48 -0.1748 -0.327 1988216 ChemDiv2_007222 O=C(NCc1ccccn1)c2ccc3SCCN(Cc4ccccc4)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I07 compound treatment 0.17 -0.0184 -0.57 0.17 -0.0263 -1.52 -1.4753 -0.9094 1988217 ChemDiv2_007223 O=C(Cn1c(=O)c2ccccc2n3nncc13)Nc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I08 compound treatment 0.169 -0.0194 -0.6 0.166 -0.0303 -1.75 -1.6605 -0.8974 1988218 ChemDiv2_007224 Cc1ccc(CN2CCSc3ccc(cc23)C(=O)NCCCN4CCOCC4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I09 compound treatment 0.191 0.00259 0.08 0.183 -0.0133 -0.77 -0.4877 -0.6304 1988219 ChemDiv2_007225 CC(C)NC(=O)CCCc1nnc2n3nc(C)nc3c4ccccc4n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I10 compound treatment 0.161 -0.0274 -0.84 0.168 -0.0283 -1.64 -1.7528 -0.9524 1988220 ChemDiv2_007226 O=C(CC1Oc2ccccc2NC1=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I11 compound treatment 0.187 -0.00141 -0.04 0.198 0.00168 0.1 0.0379 0.3575 1988221 ChemDiv2_007227 COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)C4CCCC4)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I12 compound treatment 0.201 0.0126 0.39 0.193 -0.00332 -0.19 0.1382 0.3197 1988222 ChemDiv2_007228 O=C(Cn1ncc2ccsc2c1=O)N3CCC(Cc4ccccc4)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I13 compound treatment 0.186 -0.00241 -0.07 0.187 -0.00932 -0.54 -0.4331 -0.7968 1988223 ChemDiv2_007229 COCCn1c(=O)n(CCN2CCOCC2)c3c4ccccc4sc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I14 compound treatment 0.194 0.00559 0.17 0.186 -0.0103 -0.6 -0.3 -0.4834 1988224 ChemDiv2_007230 CC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1NCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I15 compound treatment 0.196 0.00759 0.23 0.192 -0.00432 -0.25 -0.0114 -0.0334 1988225 ChemDiv2_007231 O=C(NCCc1ccccc1)c2cnn3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I16 compound treatment 0.195 0.00659 0.2 0.192 -0.00432 -0.25 -0.0332 -0.1031 1988226 ChemDiv2_007232 CCn1c(cc2sccc12)C(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I17 compound treatment 0.182 -0.00641 -0.2 0.191 -0.00532 -0.31 -0.3567 -0.9769 1988227 ChemDiv2_007233 CCOC(=O)Cn1c(CN2CCN(CC2)c3cccc(Cl)c3)nc4n(C)c(=O)[nH]c(=O)c14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I18 compound treatment 0.251 0.0626 1.93 0.253 0.0567 3.27 3.676 0.968 1988228 ChemDiv2_007234 Cc1csc(NC(=O)c2cc3COc4cccc(C)c4-c3s2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I19 compound treatment 0.196 0.00759 0.23 0.188 -0.00832 -0.48 -0.1748 -0.327 1988229 ChemDiv2_007235 Cc1cc(C)n(CCc2nc3c4ccccc4n(CC(=O)Nc5ccc(Cl)cc5F)c(=O)n3n2)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I20 compound treatment 0.23 0.0416 1.28 0.21 0.0137 0.79 1.4631 0.9732 1988230 ChemDiv2_007236 O=C(NCCc1c[nH]c2ccccc12)c3cc4COc5ccccc5-c4s3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I21 compound treatment 0.184 -0.00441 -0.14 0.186 -0.0103 -0.6 -0.5174 -0.8462 1988231 ChemDiv2_007237 C(c1ccncc1)c2nnc(N3CCC(CC3)N4CCCCC4)c5ccccc25 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I22 compound treatment 0.185 -0.00341 -0.1 0.188 -0.00832 -0.48 -0.414 -0.8415 1988232 ChemDiv2_007238 Fc1cccc(F)c1C(=O)N2CCN(CC2)c3ccc4nnc(c5ccccc5)n4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I23 mock treatment 0.177 -0.0114 -0.35 0.185 -0.0113 -0.65 -0.7105 -0.9574 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 I24 mock treatment 0.174 -0.0144 -0.44 0.2 0.00368 0.21 -0.1631 -0.3319 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J01 compound treatment 0.261 0.0726 2.23 0.258 0.0617 3.56 4.0977 0.9747 1988233 ChemDiv2_007239 CCOC(=O)c1ccc(NC(=O)CSc2ncc(c(=O)[nH]2)S(=O)(=O)c3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J02 compound treatment 0.192 0.00359 0.11 0.189 -0.00732 -0.42 -0.2209 -0.5054 1988234 ChemDiv2_007240 O=C(NCCc1ccccc1)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J03 compound treatment 0.167 -0.0214 -0.66 0.189 -0.00732 -0.42 -0.7646 -0.9771 1988235 ChemDiv2_007241 CCC(Sc1nc2ncccc2c(=O)n1Cc3ccccc3)C(=O)Nc4ccc(OC)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J04 compound treatment 0.18 -0.00841 -0.26 0.182 -0.0143 -0.83 -0.7678 -0.8858 1988236 ChemDiv2_007242 CN(CC(=O)N1CCCCCC1)S(=O)(=O)c2cccc3cccnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J05 compound treatment 0.185 -0.00341 -0.1 0.181 -0.0153 -0.89 -0.6999 -0.7853 1988237 ChemDiv2_007243 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCCC3)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J06 compound treatment 0.194 0.00559 0.17 0.187 -0.00932 -0.54 -0.2591 -0.4584 1988238 ChemDiv2_007244 C(CN1CCOCC1)Nc2ccc3nncn3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J07 compound treatment 0.184 -0.00441 -0.14 0.179 -0.0173 -1.0 -0.8033 -0.7956 1988239 ChemDiv2_007245 CCOC(=O)Cn1c(=O)n(Cc2ccc(C)cc2)c(=O)c3cccnc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J08 compound treatment 0.171 -0.0174 -0.54 0.173 -0.0233 -1.35 -1.3311 -0.9183 1988240 ChemDiv2_007246 CSc1ccc2nnc(c3ccccc3)n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J09 compound treatment 0.193 0.00459 0.14 0.19 -0.00632 -0.37 -0.1583 -0.4043 1988241 ChemDiv2_007247 CN(C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J10 compound treatment 0.167 -0.0214 -0.66 0.169 -0.0273 -1.58 -1.5814 -0.9248 1988242 ChemDiv2_007248 O=C(CSc1ccc2nnc(c3ccccc3)n2n1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J11 compound treatment 0.198 0.00959 0.3 0.195 -0.00132 -0.08 0.1546 0.5073 1988243 ChemDiv2_007249 CCCN(C(=O)Cn1ncc2COc3ccccc3-c21)c4ccccc4F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J12 compound treatment 0.191 0.00259 0.08 0.186 -0.0103 -0.6 -0.3652 -0.6071 1988244 ChemDiv2_007250 O=C(CN1C(=O)CCSc2ccccc12)N3CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J13 compound treatment 0.182 -0.00641 -0.2 0.177 -0.0193 -1.12 -0.9285 -0.8193 1988245 ChemDiv2_007251 Cc1ccc(cc1Nc2nc3ccccc3n4cnnc24)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J14 compound treatment 0.186 -0.00241 -0.07 0.183 -0.0133 -0.77 -0.5965 -0.7715 1988246 ChemDiv2_007252 O=C(CC1Oc2ccccc2NC1=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J15 compound treatment 0.179 -0.00941 -0.29 0.176 -0.0203 -1.17 -1.0346 -0.8558 1988247 ChemDiv2_007253 O=C1CCCN1CCCNc2nc3ccccc3n4cnnc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J16 compound treatment 0.184 -0.00441 -0.14 0.179 -0.0173 -1.0 -0.8033 -0.7956 1725436 ChemDiv2_007254 O=C(N(C1CS(=O)(=O)C=C1)c2ccccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J17 compound treatment 0.183 -0.00541 -0.17 0.185 -0.0113 -0.65 -0.58 -0.8595 1988248 ChemDiv2_007255 O=C(Nc1nccs1)C(Cc2ccccc2)n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J18 compound treatment 0.183 -0.00541 -0.17 0.184 -0.0123 -0.71 -0.6208 -0.8494 1988249 ChemDiv2_007256 COC(=O)c1cc2OCOc2cc1NC(=O)Cn3ncc4COc5ccc(C)cc5-c43 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J19 compound treatment 0.183 -0.00541 -0.17 0.182 -0.0143 -0.83 -0.7025 -0.8326 1988250 ChemDiv2_007257 O=C(NCc1cccs1)C(Cc2ccccc2)n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J20 compound treatment 0.191 0.00259 0.08 0.189 -0.00732 -0.42 -0.2427 -0.5638 1988251 ChemDiv2_007258 COc1ccc(OC)c(NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J21 compound treatment 0.189 5.94E-4 0.02 0.186 -0.0103 -0.6 -0.4087 -0.6851 1988252 ChemDiv2_007259 O=C(Cn1cccc1)N2CCN(CC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J22 compound treatment 0.18 -0.00841 -0.26 0.181 -0.0153 -0.89 -0.8086 -0.877 1988253 ChemDiv2_007260 CCCNC(=O)C1CCN(CC1)c2nc3ccccc3n2Cc4ccccc4F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J23 mock treatment 0.183 -0.00541 -0.17 0.184 -0.0123 -0.71 -0.6208 -0.8494 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 J24 mock treatment 0.18 -0.00841 -0.26 0.207 0.0107 0.62 0.2533 0.3788 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K01 compound treatment 0.19 0.00159 0.05 0.199 0.00268 0.15 0.144 0.8877 1988254 ChemDiv2_007261 Clc1c2CCCc2nc3cc(ccc13)C(=O)NCc4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K02 compound treatment 0.202 0.0136 0.42 0.195 -0.00132 -0.08 0.2416 0.5685 1988255 ChemDiv2_007262 CC(CCc1ccccc1)NC(=O)Cn2nc(Cc3ccncc3)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K03 compound treatment 0.191 0.00259 0.08 0.18 -0.0163 -0.94 -0.6102 -0.645 1988256 ChemDiv2_007263 CCN(C(=O)c1ccc2c(SCC(=O)O)c3CCCc3nc2c1)c4ccccc4C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K04 compound treatment 0.203 0.0146 0.45 0.199 0.00268 0.15 0.4267 0.8989 1988257 ChemDiv2_007264 CC(NC(=O)Cn1nc(Cc2cccnc2)c3ccccc3c1=O)c4ccc5OCCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K05 compound treatment 0.205 0.0166 0.51 0.202 0.00568 0.33 0.5927 0.9771 1988258 ChemDiv2_007265 Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K06 compound treatment 0.171 -0.0174 -0.54 0.172 -0.0243 -1.4 -1.3719 -0.9125 1988259 ChemDiv2_007266 CN(C)CCNC(=O)c1ccc2SCCN(Cc3ccccc3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K07 compound treatment 0.199 0.0106 0.33 0.188 -0.00832 -0.48 -0.1095 -0.1886 1988260 ChemDiv2_007267 NC(=O)CSc1nc(nc2Oc3ccccc3Cc12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K08 compound treatment 0.202 0.0136 0.42 0.193 -0.00332 -0.19 0.1599 0.3476 1988261 ChemDiv2_007268 Fc1ccc(CN2CCSc3ccc(cc23)C(=O)NC4CC4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K09 compound treatment 0.181 -0.00741 -0.23 0.178 -0.0183 -1.06 -0.9094 -0.8401 1988262 ChemDiv2_007269 Cc1nc2c3ccccc3n4c(CCCC(=O)NC5CC5)nnc4n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K10 compound treatment 0.161 -0.0274 -0.84 0.165 -0.0313 -1.81 -1.8753 -0.9396 1988263 ChemDiv2_007270 Clc1ccc(CN2CCSc3ccc(cc23)C(=O)NCCN4CCOCC4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K11 compound treatment 0.181 -0.00741 -0.23 0.185 -0.0113 -0.65 -0.6235 -0.9003 1988264 ChemDiv2_007271 COCC(=O)Nc1c(oc2ccccc12)C(=O)Nc3cccc(OC)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K12 compound treatment 0.196 0.00759 0.23 0.19 -0.00632 -0.37 -0.0931 -0.2147 1988265 ChemDiv2_007272 O=C(CC1Oc2ccccc2NC1=O)NC3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K13 compound treatment 0.193 0.00459 0.14 0.183 -0.0133 -0.77 -0.4442 -0.5678 1988266 ChemDiv2_007273 COCCn1c(=O)n(CC=C)c2c3ccccc3sc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K14 compound treatment 0.191 0.00259 0.08 0.178 -0.0183 -1.06 -0.6919 -0.652 1988267 ChemDiv2_007274 COc1ccc(cc1)N2CCN(CC2)C(=O)CNC3=NS(=O)(=O)C(=C3C)c4ccc(C)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K15 compound treatment 0.184 -0.00441 -0.14 0.188 -0.00832 -0.48 -0.4357 -0.8724 1988268 ChemDiv2_007275 O=C(N(Cc1ccco1)C2CCCC2)c3cnn4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K16 compound treatment 0.188 -4.06E-4 -0.01 0.194 -0.00232 -0.13 -0.1037 -0.7696 1988269 ChemDiv2_007276 CCC(C)NC(=O)Cn1nc(c2ccccc2)c3cc(Cl)ccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K17 compound treatment 0.186 -0.00241 -0.07 0.187 -0.00932 -0.54 -0.4331 -0.7968 1988270 ChemDiv2_007277 CCOC(=O)N1CCc2c(C1)sc3n(CC(=O)N(CC)CC)c(=O)n(c4ccc(F)cc4)c(=O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K18 compound treatment 0.164 -0.0244 -0.75 0.163 -0.0333 -1.92 -1.8917 -0.9157 1988271 ChemDiv2_007278 CN(C)CCN(Cc1ccco1)C(=O)c2cc3COc4cccc(C)c4-c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K19 compound treatment 0.167 -0.0214 -0.66 0.171 -0.0253 -1.46 -1.4997 -0.935 1988272 ChemDiv2_007279 C(CC1=CCCCC1)Nc2nnc(Cc3cccnc3)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K20 compound treatment 0.182 -0.00641 -0.2 0.182 -0.0143 -0.83 -0.7243 -0.8517 1988273 ChemDiv2_007280 CN(CCNC(=O)c1cc2COc3ccccc3-c2s1)C4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K21 compound treatment 0.192 0.00359 0.11 0.189 -0.00732 -0.42 -0.2209 -0.5054 1988274 ChemDiv2_007281 O=C(Cn1nc(Cc2ccncc2)c3ccccc3c1=O)NCCC4=CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K22 compound treatment 0.179 -0.00941 -0.29 0.188 -0.00832 -0.48 -0.5445 -0.9705 1988275 ChemDiv2_007282 Cc1nnc2ccc(nn12)N3CCN(CC3)C(=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K23 mock treatment 0.179 -0.00941 -0.29 0.181 -0.0153 -0.89 -0.8304 -0.8918 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 K24 mock treatment 0.183 -0.00541 -0.17 0.203 0.00668 0.39 0.1552 0.3694 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L01 compound treatment 0.21 0.0216 0.66 0.184 -0.0123 -0.71 -0.0337 -0.0346 1988276 ChemDiv2_007283 CCOC(=O)c1c(C)c(c2ccccc2)n(CC(=O)NC3CCCC3)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L02 compound treatment 0.196 0.00759 0.23 0.204 0.00768 0.44 0.4787 0.9551 1988277 ChemDiv2_007284 COc1ccc(NC(=O)C2(CCCCC2)NS(=O)(=O)c3cccc4cccnc34)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L03 compound treatment 0.192 0.00359 0.11 0.182 -0.0143 -0.83 -0.5068 -0.6072 1988278 ChemDiv2_007285 Cc1ccc(Cn2c(SCC(=O)Nc3ccccc3C)nc4ncccc4c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L04 compound treatment 0.19 0.00159 0.05 0.181 -0.0153 -0.89 -0.5911 -0.6669 1988279 ChemDiv2_007286 COc1ccccc1CNC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L05 compound treatment 0.226 0.0376 1.16 0.227 0.0307 1.77 2.0705 0.9786 1988280 ChemDiv2_007287 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NC3CCCC3)Nc4nccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L06 compound treatment 0.2 0.0116 0.36 0.184 -0.0123 -0.71 -0.2512 -0.3155 1988281 ChemDiv2_007288 C1CCN(CC1)c2ccc3nncn3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L07 compound treatment 0.199 0.0106 0.33 0.193 -0.00332 -0.19 0.0947 0.2504 1988282 ChemDiv2_007289 CCOC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c3cccnc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L08 compound treatment 0.183 -0.00541 -0.17 0.19 -0.00632 -0.37 -0.3758 -0.9365 1988283 ChemDiv2_007290 O=C(CSc1ccc2nnc(c3ccccc3)n2n1)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L09 compound treatment 0.199 0.0106 0.33 0.189 -0.00732 -0.42 -0.0687 -0.1287 1988284 ChemDiv2_007291 CCCN(CCC)C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L10 compound treatment 0.193 0.00459 0.14 0.185 -0.0113 -0.65 -0.3625 -0.5419 1988285 ChemDiv2_007292 CC(C)Sc1ccc2nnc(c3cccc(F)c3)n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L11 compound treatment 0.186 -0.00241 -0.07 0.191 -0.00532 -0.31 -0.2697 -0.853 1988286 ChemDiv2_007293 CCN(C(=O)Cn1ncc2COc3ccccc3-c21)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L12 compound treatment 0.189 5.94E-4 0.02 0.187 -0.00932 -0.54 -0.3678 -0.6827 1988287 ChemDiv2_007294 CC(=O)Nc1ccccc1c2nc3ccc(cc3[nH]c2=O)C(=O)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L13 compound treatment 0.179 -0.00941 -0.29 0.182 -0.0143 -0.83 -0.7895 -0.9009 1988288 ChemDiv2_007295 C(CNc1nc2ccccc2n3cnnc13)CN4CCc5ccccc5C4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L14 compound treatment 0.194 0.00559 0.17 0.189 -0.00732 -0.42 -0.1774 -0.3886 1988289 ChemDiv2_007296 Cc1ccc(NC(=O)CC2Oc3ccc(C)cc3NC2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L15 compound treatment 0.186 -0.00241 -0.07 0.166 -0.0303 -1.75 -1.2908 -0.7363 1988290 ChemDiv2_007297 CN(C)S(=O)(=O)c1ccc(Nc2nc3ccccc3n4cnnc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L16 compound treatment 0.188 -4.06E-4 -0.01 0.182 -0.0143 -0.83 -0.5938 -0.7177 1200813 ChemDiv2_007298 CC(=O)N(C1CS(=O)(=O)C=C1)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L17 compound treatment 0.2 0.0116 0.36 0.195 -0.00132 -0.08 0.1981 0.5433 1988291 ChemDiv2_007299 O=C(Nc1cccnc1)C(Cc2ccccc2)n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L18 compound treatment 0.168 -0.0204 -0.63 0.169 -0.0273 -1.58 -1.5597 -0.9184 1988292 ChemDiv2_007300 CN(C)CCN(Cc1ccco1)C(=O)Cn2ncc3COc4ccc(C)cc4-c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L19 compound treatment 0.186 -0.00241 -0.07 0.189 -0.00732 -0.42 -0.3514 -0.8184 1988293 ChemDiv2_007301 CCC(Cc1ccccc1)NC(=O)C(Cc2ccccc2)n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L20 compound treatment 0.185 -0.00341 -0.1 0.187 -0.00932 -0.54 -0.4548 -0.8291 1988294 ChemDiv2_007302 CCc1nnc(NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc23)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L21 compound treatment 0.186 -0.00241 -0.07 0.185 -0.0113 -0.65 -0.5148 -0.7821 1988295 ChemDiv2_007303 O=C(Cn1cccc1)NCCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L22 compound treatment 0.182 -0.00641 -0.2 0.178 -0.0183 -1.06 -0.8876 -0.8246 1988296 ChemDiv2_007304 NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(CC2)c3nc4ccccc4n3Cc5ccc(F)cc5)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L23 mock treatment 0.187 -0.00141 -0.04 0.182 -0.0143 -0.83 -0.6155 -0.7431 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 L24 mock treatment 0.186 -0.00241 -0.07 0.2 0.00368 0.21 0.0979 0.4351 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M01 compound treatment 0.184 -0.00441 -0.14 0.198 0.00168 0.1 -0.0273 -0.164 1988297 ChemDiv2_007305 Clc1c2CCCc2nc3cc(ccc13)C(=O)NCCN4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M02 compound treatment 0.199 0.0106 0.33 0.195 -0.00132 -0.08 0.1764 0.527 1988298 ChemDiv2_007306 CC1CCC(CC1)NC(=O)Cn2nc(Cc3ccncc3)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M03 compound treatment 0.196 0.00759 0.23 0.186 -0.0103 -0.6 -0.2565 -0.4005 1988299 ChemDiv2_007307 Cc1ccccc1NC(=O)c2ccc3c(SCC(=O)O)c4CCCc4nc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M04 compound treatment 0.189 5.94E-4 0.02 0.19 -0.00632 -0.37 -0.2453 -0.6709 1988300 ChemDiv2_007308 O=C(Cn1nc(Cc2cccnc2)c3ccccc3c1=O)Nc4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M05 compound treatment 0.192 0.00359 0.11 0.191 -0.00532 -0.31 -0.1392 -0.4262 1988301 ChemDiv2_007309 CCOC(=O)c1sc2nc(CSc3nc(C)cc(=O)[nH]3)cc(=O)n2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M06 compound treatment 0.295 0.107 3.28 0.269 0.0727 4.2 5.2864 0.9925 1988302 ChemDiv2_007310 O=C(NCc1ccco1)c2ccc3SCCN(Cc4ccccc4)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M07 compound treatment 0.202 0.0136 0.42 0.196 -3.23E-4 -0.02 0.2824 0.6749 1988303 ChemDiv2_007311 COC(=O)CSc1nc(nc2Oc3c(OC)cccc3Cc12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M08 compound treatment 0.182 -0.00641 -0.2 0.183 -0.0133 -0.77 -0.6834 -0.8604 1988304 ChemDiv2_007312 Fc1ccc(CN2CCSc3ccc(cc23)C(=O)N4CCC5(CC4)OCCO5)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M09 compound treatment 0.188 -4.06E-4 -0.01 0.188 -0.00832 -0.48 -0.3487 -0.7252 1988305 ChemDiv2_007313 CC(C)NC(=O)CCCc1nnc2n3nc(nc3c4ccccc4n12)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M10 compound treatment 0.18 -0.00841 -0.26 0.186 -0.0103 -0.6 -0.6044 -0.93 1988306 ChemDiv2_007314 CC(C)NC(=O)CC1Oc2ccccc2NC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M11 compound treatment 0.202 0.0136 0.42 0.189 -0.00732 -0.42 -0.0034 -0.0058 1988307 ChemDiv2_007315 COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c4cccs4)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M12 compound treatment 0.126 -0.0624 -1.92 0.146 -0.0503 -2.91 -3.4124 -0.9797 1988308 ChemDiv2_007316 O=C(CC1Oc2ccccc2NC1=O)NCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M13 compound treatment 0.194 0.00559 0.17 0.186 -0.0103 -0.6 -0.3 -0.4834 1988309 ChemDiv2_007317 CCOC(=O)N1CCC(CC1)NC(=O)c2cnn3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M14 compound treatment 0.187 -0.00141 -0.04 0.187 -0.00932 -0.54 -0.4113 -0.7614 1988310 ChemDiv2_007318 CCc1ccc(NC(=O)Cn2ncn3nc(cc3c2=O)c4ccc(OC)cc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M15 compound treatment 0.18 -0.00841 -0.26 0.181 -0.0153 -0.89 -0.8086 -0.877 1988311 ChemDiv2_007319 CCOC(=O)c1cnn(CCOC(=O)C2CC2)c1NC(=O)C3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M16 compound treatment 0.2 0.0116 0.36 0.2 0.00368 0.21 0.4023 0.9694 1988312 ChemDiv2_007320 Clc1ccc2n(CC(=O)NC3CC3)nc(c4ccccc4)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M17 compound treatment 0.183 -0.00541 -0.17 0.201 0.00468 0.27 0.0735 0.2316 1988313 ChemDiv2_007321 CCOC(=O)N1CCc2c(C1)sc3n(CC(=O)NCC4CCCO4)c(=O)n(c5ccc(CC)cc5)c(=O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M18 compound treatment 0.191 0.00259 0.08 0.188 -0.00832 -0.48 -0.2835 -0.5818 1988314 ChemDiv2_007322 CN(C1CCCCC1)C(=O)c2cc3COc4ccccc4-c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M19 compound treatment 0.171 -0.0174 -0.54 0.173 -0.0233 -1.35 -1.3311 -0.9183 1988315 ChemDiv2_007323 CCN(CC)CCCNc1nnc(Cc2cccnc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M20 compound treatment 0.157 -0.0314 -0.97 0.161 -0.0353 -2.04 -2.1256 -0.9417 1988316 ChemDiv2_007324 CN(Cc1ccccc1)c2ccc3nnc(c4ccccc4)n3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M21 compound treatment 0.19 0.00159 0.05 0.192 -0.00432 -0.25 -0.1419 -0.5576 1988317 ChemDiv2_007325 COc1ccc(NC(=O)Cn2nc(Cc3ccncc3)c4ccccc4c2=O)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M22 compound treatment 0.184 -0.00441 -0.14 0.182 -0.0143 -0.83 -0.6808 -0.8121 1988318 ChemDiv2_007326 CC1CC(=O)N(CC(=O)N)c2ccccc2S1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M23 mock treatment 0.177 -0.0114 -0.35 0.179 -0.0173 -1.0 -0.9555 -0.9012 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 M24 mock treatment 0.183 -0.00541 -0.17 0.209 0.0127 0.73 0.4002 0.533 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N01 compound treatment 0.216 0.0276 0.85 0.221 0.0247 1.43 1.608 0.9693 1988319 ChemDiv2_007327 CCOC(=O)c1c(C)c(c2ccccc2)n(CC(=O)NCc3ccco3)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N02 compound treatment 0.189 5.94E-4 0.02 0.195 -0.00132 -0.08 -0.0411 -0.5233 1988320 ChemDiv2_007328 Fc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c3cccc4cccnc34)c(F)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N03 compound treatment 0.187 -0.00141 -0.04 0.186 -0.0103 -0.6 -0.4522 -0.7564 1988321 ChemDiv2_007329 COc1ccc(Cn2c(SCC(=O)Nc3cccc(Cl)c3)nc4ncccc4c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N04 compound treatment 0.186 -0.00241 -0.07 0.184 -0.0123 -0.71 -0.5556 -0.7764 1988322 ChemDiv2_007330 CC1CC(C)CN(C1)C(=O)CN(C)S(=O)(=O)c2cccc3cccnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N05 compound treatment 0.195 0.00659 0.2 0.184 -0.0123 -0.71 -0.3599 -0.4863 1988323 ChemDiv2_007331 CN(Cc1ccccc1)C(=O)Cn2c(=O)oc3cc(ccc23)S(=O)(=O)NCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N06 compound treatment 0.19 0.00159 0.05 0.188 -0.00832 -0.48 -0.3053 -0.6317 1988324 ChemDiv2_007332 CCOc1ccc(CCNc2ccc3nncn3n2)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N07 compound treatment 0.187 -0.00141 -0.04 0.197 6.77E-4 0.04 -0.0029 -0.05 1988325 ChemDiv2_007333 COc1ccccc1NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c4cccnc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N08 compound treatment 0.19 0.00159 0.05 0.181 -0.0153 -0.89 -0.5911 -0.6669 1988326 ChemDiv2_007334 O=C(CSc1ccc2nnc(c3ccccc3)n2n1)NCC4CCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N09 compound treatment 0.18 -0.00841 -0.26 0.185 -0.0113 -0.65 -0.6452 -0.9175 1988327 ChemDiv2_007335 CC1CCCC(C)N1CCCNC(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N10 compound treatment 0.185 -0.00341 -0.1 0.188 -0.00832 -0.48 -0.414 -0.8415 1988328 ChemDiv2_007336 CCSc1ccc2nnc(c3ccc(OC)c(OC)c3)n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N11 compound treatment 0.187 -0.00141 -0.04 0.183 -0.0133 -0.77 -0.5747 -0.7457 1988329 ChemDiv2_007337 CN(C(=O)Cn1ncc2COc3ccccc3-c21)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N12 compound treatment 0.188 -4.06E-4 -0.01 0.192 -0.00432 -0.25 -0.1854 -0.7416 1988330 ChemDiv2_007338 CC1CCCCC1NC(=O)c2ccc3nc(c4ccccc4NC(=O)C)c(=O)[nH]c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N13 compound treatment 0.173 -0.0154 -0.47 0.173 -0.0233 -1.35 -1.2876 -0.9017 1988331 ChemDiv2_007339 CC(CCc1ccccc1)Nc2nc3ccccc3n4cnnc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N14 compound treatment 0.187 -0.00141 -0.04 0.183 -0.0133 -0.77 -0.5747 -0.7457 1988332 ChemDiv2_007340 CCN1CCN(CCCNC(=O)CC2Oc3ccc(C)cc3NC2=O)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N15 compound treatment 0.184 -0.00441 -0.14 0.191 -0.00532 -0.31 -0.3132 -0.9322 1988333 ChemDiv2_007341 C(CC1=CCCCC1)Nc2nc3ccccc3n4cnnc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N16 compound treatment 0.192 0.00359 0.11 0.187 -0.00932 -0.54 -0.3026 -0.5505 1988334 ChemDiv2_007342 COc1cc(OC)c(NC(=O)Cn2ncc3COc4ccc(C)cc4-c32)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N17 compound treatment 0.186 -0.00241 -0.07 0.185 -0.0113 -0.65 -0.5148 -0.7821 1988335 ChemDiv2_007343 CCC(C)NC(=O)C(Cc1ccccc1)n2cccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N18 compound treatment 0.184 -0.00441 -0.14 0.185 -0.0113 -0.65 -0.5583 -0.8359 1988336 ChemDiv2_007344 CCOC(=O)C1CCCN(C1)c2c(cnc3ccccc23)C(=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N19 compound treatment 0.183 -0.00541 -0.17 0.189 -0.00732 -0.42 -0.4166 -0.9168 1988337 ChemDiv2_007345 CCOc1ccc(OCC)c(NC(=O)C(Cc2ccccc2)n3cccc3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N20 compound treatment 0.186 -0.00241 -0.07 0.184 -0.0123 -0.71 -0.5556 -0.7764 1988338 ChemDiv2_007346 CCCCN(C)C(=O)CN1C(=O)CC(C)(C)Sc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N21 compound treatment 0.181 -0.00741 -0.23 0.186 -0.0103 -0.6 -0.5827 -0.9129 1988339 ChemDiv2_007347 O=C(Cn1cccc1)N2CCN(Cc3ccccc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N22 compound treatment 0.174 -0.0144 -0.44 0.167 -0.0293 -1.69 -1.5109 -0.863 1988340 ChemDiv2_007348 COc1ccc(OC)c(CCNC(=O)C2CCCN(C2)c3nc4ccccc4[nH]3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N23 mock treatment 0.176 -0.0124 -0.38 0.178 -0.0183 -1.06 -1.0181 -0.905 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 N24 mock treatment 0.192 0.00359 0.11 0.197 6.77E-4 0.04 0.1058 0.9025 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O01 compound treatment 0.18 -0.00841 -0.26 0.209 0.0127 0.73 0.335 0.4314 1988341 ChemDiv2_007349 COc1ccc(CCNC(=O)c2ccc3c(Cl)c4CCCc4nc3c2)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O02 compound treatment 0.2 0.0116 0.36 0.198 0.00168 0.1 0.3206 0.8678 1988342 ChemDiv2_007350 CCc1nnc(NC(=O)Cn2nc(Cc3ccncc3)c4ccccc4c2=O)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O03 compound treatment 0.182 -0.00641 -0.2 0.191 -0.00532 -0.31 -0.3567 -0.9769 1988343 ChemDiv2_007351 Cc1cc2nc(CSc3ccccc3C(=O)O)cc(=O)n2o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O04 compound treatment 0.185 -0.00341 -0.1 0.197 6.77E-4 0.04 -0.0464 -0.415 1988344 ChemDiv2_007352 Cn1c(=O)c(=O)n(C)c2cc(ccc12)S(=O)(=O)N3CCCC3C(=O)Nc4nccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O05 compound treatment 0.194 0.00559 0.17 0.196 -3.23E-4 -0.02 0.1085 0.6269 1988345 ChemDiv2_007353 Cc1nn2c(=O)cc(CSc3ccc(C)cc3)nc2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O06 compound treatment 0.195 0.00659 0.2 0.189 -0.00732 -0.42 -0.1557 -0.3319 1988346 ChemDiv2_007354 CCCNC(=O)c1ccc2SCCN(Cc3ccccc3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O07 compound treatment 0.19 0.00159 0.05 0.191 -0.00532 -0.31 -0.1827 -0.587 1988347 ChemDiv2_007355 Cc1nc2c3ccccc3n4c(CCCC(=O)NCc5ccccn5)nnc4n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O08 compound treatment 0.187 -0.00141 -0.04 0.193 -0.00332 -0.19 -0.1663 -0.8453 1988348 ChemDiv2_007356 CCOC(=O)C1CCCN(C1)C(=O)c2ccc3SCCN(CC)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O09 compound treatment 0.192 0.00359 0.11 0.194 -0.00232 -0.13 -0.0167 -0.0961 1988349 ChemDiv2_007357 CC1CCCCC1NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O10 compound treatment 0.186 -0.00241 -0.07 0.193 -0.00332 -0.19 -0.188 -0.9142 1988350 ChemDiv2_007358 CCC(=O)N1C(CSC1c2ccc(OC)cc2)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O11 compound treatment 0.184 -0.00441 -0.14 0.188 -0.00832 -0.48 -0.4357 -0.8724 1988351 ChemDiv2_007359 CCOCC(=O)Nc1c(oc2ccccc12)C(=O)Nc3ccccc3F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O12 compound treatment 0.193 0.00459 0.14 0.202 0.00568 0.33 0.3318 0.9292 1988352 ChemDiv2_007360 COc1ccc(CCNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O13 compound treatment 0.209 0.0206 0.63 0.202 0.00568 0.33 0.6797 0.9531 1988353 ChemDiv2_007361 O=C(NCc1cccnc1)c2cnn3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O14 compound treatment 0.188 -4.06E-4 -0.01 0.194 -0.00232 -0.13 -0.1037 -0.7696 1988354 ChemDiv2_007362 Cc1cc2n(Cc3ccc(Cl)cc3)c(cc2o1)C(=O)NCc4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O15 compound treatment 0.182 -0.00641 -0.2 0.194 -0.00232 -0.13 -0.2342 -0.9825 1988355 ChemDiv2_007363 CCOC(=O)c1cnn(CCOC(=O)c2ccccc2)c1NC(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O16 compound treatment 0.198 0.00959 0.3 0.193 -0.00332 -0.19 0.0729 0.2072 1988356 ChemDiv2_007364 CCCNC(=O)C(C)n1nc(c2ccccc2)c3cc(Cl)ccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O17 compound treatment 0.184 -0.00441 -0.14 0.197 6.77E-4 0.04 -0.0682 -0.4832 1988357 ChemDiv2_007365 CCOC(=O)N1CCc2c(C1)sc3n(CC(=O)Nc4cccc(OC)c4)c(=O)n(Cc5ccccc5)c(=O)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O18 compound treatment 0.184 -0.00441 -0.14 0.192 -0.00432 -0.25 -0.2724 -0.9588 1988358 ChemDiv2_007366 CC(C)NC(=O)c1cc2COc3ccccc3-c2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O19 compound treatment 0.17 -0.0184 -0.57 0.174 -0.0223 -1.29 -1.312 -0.9317 1988359 ChemDiv2_007367 COc1ccc(CCNc2nnc(Cc3cccnc3)c4ccccc24)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O20 compound treatment 0.187 -0.00141 -0.04 0.186 -0.0103 -0.6 -0.4522 -0.7564 1988360 ChemDiv2_007368 Clc1ccc(CNc2ccc3nnc(c4ccccc4)n3n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O21 compound treatment 0.184 -0.00441 -0.14 0.19 -0.00632 -0.37 -0.354 -0.9089 1988361 ChemDiv2_007369 CN(C1CCCCC1)C(=O)Cn2nc(Cc3ccncc3)c4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O22 compound treatment 0.183 -0.00541 -0.17 0.183 -0.0133 -0.77 -0.6617 -0.8405 1988362 ChemDiv2_007370 COc1ccc(cc1)C2CC(=O)N(CC(=O)c3ccccc3)c4ccccc4S2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O23 mock treatment 0.175 -0.0134 -0.41 0.183 -0.0133 -0.77 -0.8357 -0.9572 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 O24 mock treatment 0.183 -0.00541 -0.17 0.207 0.0107 0.62 0.3185 0.4987 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P01 compound treatment 0.221 0.0326 1.0 0.232 0.0357 2.06 2.166 0.9452 1988363 ChemDiv2_007371 CCOC(=O)c1cc(c2ccc(C)cc2)n(CC(=O)NCc3ccccn3)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P02 compound treatment 0.186 -0.00241 -0.07 0.218 0.0217 1.25 0.833 0.6642 1988364 ChemDiv2_007372 CN(Cc1ccco1)C(=O)C(Cc2ccccc2)NS(=O)(=O)c3cccc4cccnc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P03 compound treatment 0.23 0.0416 1.28 0.224 0.0277 1.6 2.0349 0.9939 1988365 ChemDiv2_007373 CCOC(=O)c1sc(NC(=O)C(C)Sc2ncnc3ccccc23)c(C(=O)OCC)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P04 compound treatment 0.224 0.0356 1.09 0.231 0.0347 2.0 2.1903 0.9596 1988366 ChemDiv2_007374 CC1Cc2ccccc2N1C(=O)CN(C)S(=O)(=O)c3cccc4cccnc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P05 compound treatment 0.204 0.0156 0.48 0.195 -0.00132 -0.08 0.2851 0.5871 1988367 ChemDiv2_007375 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCc3ccccc3)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P06 compound treatment 0.212 0.0236 0.73 0.208 0.0117 0.67 0.99 0.9993 1988368 ChemDiv2_007376 C(CNc1ccc2nncn2n1)CN3CCN(Cc4ccccc4)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P07 compound treatment 0.229 0.0406 1.25 0.236 0.0397 2.29 2.5033 0.9592 1988369 ChemDiv2_007377 Fc1ccc(Cn2c(=O)n(Cc3ccc(F)cc3)c4ncccc4c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P08 compound treatment 0.217 0.0286 0.88 0.194 -0.00232 -0.13 0.527 0.5924 1988370 ChemDiv2_007378 COC(=O)c1ccc(CSc2ccc3nnc(c4ccccc4)n3n2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P09 compound treatment 0.223 0.0346 1.06 0.229 0.0327 1.89 2.0869 0.9632 1988371 ChemDiv2_007379 CCCCN(Cc1ccco1)C(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P10 compound treatment 0.219 0.0306 0.94 0.196 -3.23E-4 -0.02 0.6521 0.693 1988372 ChemDiv2_007380 COc1ccc(cc1OC)c2nnc3ccc(SCC(=O)NCCc4ccccc4)nn23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P11 compound treatment 0.204 0.0156 0.48 0.209 0.0127 0.73 0.8569 0.9789 1988373 ChemDiv2_007381 O=C(Cn1ncc2COc3ccccc3-c21)NC4CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P12 compound treatment 0.213 0.0246 0.76 0.199 0.00268 0.15 0.6442 0.8344 1988374 ChemDiv2_007382 Brc1ccccc1NC(=O)CC2Oc3ccccc3NC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P13 compound treatment 0.23 0.0416 1.28 0.209 0.0127 0.73 1.4223 0.965 1988375 ChemDiv2_007383 CC1CN(CCN1c2cccc(C)c2)c3nc4ccccc4n5cnnc35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P14 compound treatment 0.211 0.0226 0.69 0.204 0.00768 0.44 0.8049 0.9765 1988376 ChemDiv2_007384 CN(Cc1ccccc1)C(=O)CC2Oc3ccc(C)cc3NC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P15 compound treatment 0.197 0.00859 0.26 0.199 0.00268 0.15 0.2962 0.9674 1988377 ChemDiv2_007385 Clc1cccc(c1)N2CCN(CCNc3nc4ccccc4n5cnnc35)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P16 compound treatment 0.222 0.0336 1.03 0.212 0.0157 0.91 1.3709 0.9978 1988378 ChemDiv2_007386 CN(C1CCCCC1)C(=O)Cn2ncc3COc4ccc(C)cc4-c32 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P17 compound treatment 0.208 0.0196 0.6 0.223 0.0267 1.54 1.5157 0.9161 1988379 ChemDiv2_007387 O=C(NC1CCCCC1)C(Cc2ccccc2)n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P18 compound treatment 0.165 -0.0234 -0.72 0.159 -0.0373 -2.16 -2.0333 -0.8947 1988380 ChemDiv2_007388 CCc1ccc(cc1)C(=O)c2cnc3cc4OCCOc4cc3c2N5CCC(CC5)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P19 compound treatment 0.21 0.0216 0.66 0.206 0.00968 0.56 0.8648 0.9963 1988381 ChemDiv2_007389 O=C(C(Cc1ccccc1)n2cccc2)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P20 compound treatment 0.214 0.0256 0.79 0.202 0.00568 0.33 0.7885 0.9247 1988382 ChemDiv2_007390 CC(N1C(=O)CC(C)(C)Sc2ccccc12)C(=O)NCCc3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P21 compound treatment 0.213 0.0246 0.76 0.214 0.0177 1.02 1.2568 0.9891 1988383 ChemDiv2_007391 Fc1ccc(CNC(=O)Cn2cccc2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P22 compound treatment 0.21 0.0216 0.66 0.187 -0.00932 -0.54 0.0888 0.1039 1988384 ChemDiv2_007392 CCc1ccc(NC(=O)Cn2c(cc3occc23)C(=O)OC)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P23 mock treatment 0.212 0.0236 0.73 0.202 0.00568 0.33 0.745 0.9356 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1389 P24 mock treatment 0.207 0.0186 0.57 0.226 0.0297 1.71 1.6164 0.8945 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A01 compound treatment 0.213 0.0195 0.6 0.227 0.0345 1.99 1.8338 0.8808 1988385 ChemDiv2_007393 COC(=O)c1cc2occc2n1CC(=O)Nc3cc(C)cc(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A02 compound treatment 0.243 0.0495 1.52 0.233 0.0405 2.34 2.7312 0.9783 1988386 ChemDiv2_007394 COC(=O)c1ccc2N3CCCC3C(=O)N(Cc4nc(oc4C)c5ccccc5C)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A03 compound treatment 0.244 0.0505 1.55 0.225 0.0325 1.88 2.4262 0.9955 1988387 ChemDiv2_007395 COC(=O)c1cc2ccsc2n1CC(=O)N(C)C3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A04 compound treatment 0.223 0.0295 0.91 0.223 0.0305 1.76 1.8879 0.9523 1988388 ChemDiv2_007396 COc1ccc(cc1OC)c2nc(CN3C(=O)CSc4ncccc34)c(C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A05 compound treatment 0.222 0.0285 0.88 0.194 0.00152 0.09 0.6817 0.7739 1988389 ChemDiv2_007397 CCN1CCN(CC1)C(=O)C2CCN(CC2)C(=O)c3cc4sccc4n3Cc5ccc(F)cc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A06 compound treatment 0.226 0.0325 1.0 0.212 0.0195 1.13 1.5039 0.9982 1988390 ChemDiv2_007398 O=C(NC1CC1)C2CCN(CC2)C(=O)c3sccc3n4cccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A07 compound treatment 0.195 0.0015 0.05 0.211 0.0185 1.07 0.7889 0.7369 1988391 ChemDiv2_007399 O=C(N1CCCCC1)c2ccc(CSc3nc4cnccc4[nH]3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A08 compound treatment 0.222 0.0285 0.88 0.222 0.0295 1.7 1.8253 0.9522 1988392 ChemDiv2_007400 OC(=O)Cn1ncn2c(cc3ccccc32)c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A09 compound treatment 0.215 0.0215 0.66 0.188 -0.00448 -0.26 0.2844 0.4005 1988393 ChemDiv2_007401 CCOc1ccc2nc(sc2c1)N3CCCC(C3)C(=O)NCCC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A10 compound treatment 0.193 -5.0E-4 -0.02 0.198 0.00552 0.32 0.2144 0.6722 1988394 ChemDiv2_007402 CCOC(=O)C1CCN(CC1)c2nc3ccccc3n2Cc4ccccc4F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A11 compound treatment 0.188 -0.0055 -0.17 0.206 0.0135 0.78 0.4324 0.5413 1988395 ChemDiv2_007403 Fc1ccc(cc1)S(=O)(=O)N2CCC(=CC2)C(=O)NCc3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A12 compound treatment 0.193 -5.0E-4 -0.02 0.224 0.0315 1.82 1.2763 0.7011 1988396 ChemDiv2_007404 CN(C)CCNC(=O)Cn1nc(C)cc1c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A13 compound treatment 0.199 0.0055 0.17 0.203 0.0105 0.61 0.5491 0.8709 1988397 ChemDiv2_007405 Cc1nn(CC(=O)NC2CCCc3ccccc23)c(=O)c4cc5sccc5n14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A14 compound treatment 0.221 0.0275 0.85 0.215 0.0225 1.3 1.5176 0.9783 1988398 ChemDiv2_007406 O=C(Cn1cnc2n(ncc2c1=O)c3ccccc3)N4CCc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A15 compound treatment 0.21 0.0165 0.51 0.198 0.00552 0.32 0.5841 0.9749 1988399 ChemDiv2_007407 CCCCN(CC)C(=O)Cn1nc(CC)n2c3ccsc3cc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A16 compound treatment 0.21 0.0165 0.51 0.219 0.0265 1.53 1.4418 0.8936 1988400 ChemDiv2_007408 COC(=O)c1ccc(Cn2cnc3n(ncc3c2=O)c4ccccc4)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A17 compound treatment 0.192 -0.0015 -0.05 0.235 0.0425 2.46 1.7038 0.6937 1988401 ChemDiv2_007409 Cc1nn(CCCC(=O)NCCC2=CCCCC2)c(=O)c3cc4sccc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A18 compound treatment 0.215 0.0215 0.66 0.192 -4.84E-4 -0.03 0.4478 0.6766 1988402 ChemDiv2_007410 Cc1ccc(cc1C)n2ncc3c(=O)n(C/C=C/c4ccccc4)cnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A19 compound treatment 0.198 0.0045 0.14 0.226 0.0335 1.94 1.4667 0.7557 1988403 ChemDiv2_007411 O=C(N1CCC(=CC1)c2ccccc2)c3ccc4Sc5ccccc5C(=O)Nc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A20 compound treatment 0.215 0.0215 0.66 0.218 0.0255 1.47 1.5097 0.9346 1988404 ChemDiv2_007412 CS(=O)(=O)CC(=O)Nc1ccc2nc3CCCCCn3c(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A21 compound treatment 0.211 0.0175 0.54 0.194 0.00152 0.09 0.4425 0.8115 1988405 ChemDiv2_007413 CCOC(=O)N1CCC(CC1)NC(=O)Cn2ncc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A22 compound treatment 0.242 0.0485 1.49 0.2 0.00752 0.43 1.3617 0.8765 1988406 ChemDiv2_007414 COc1ccc(cc1)c2noc(n2)N(C)CC(=O)Nc3cc(Cl)c(OC)cc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A23 mock treatment 0.204 0.0105 0.32 0.209 0.0165 0.95 0.9029 0.8965 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 A24 mock treatment 0.214 0.0205 0.63 0.202 0.00952 0.55 0.8345 0.9977 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B01 compound treatment 0.252 0.0585 1.8 0.239 0.0465 2.69 3.172 0.981 1988407 ChemDiv2_007415 CN(C(=O)c1ccc2c(=O)n3CCCCCc3nc2c1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B02 compound treatment 0.198 0.0045 0.14 0.189 -0.00348 -0.2 -0.0444 -0.1819 1988408 ChemDiv2_007416 Cn1c2ccccc2c3cnn(CC(=O)N4CCCCC4)c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B03 compound treatment 0.195 0.0015 0.05 0.2 0.00752 0.43 0.3396 0.7779 1988409 ChemDiv2_007417 CN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c3ccc4nc(C)sc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B04 compound treatment 0.188 -0.0055 -0.17 0.205 0.0125 0.72 0.3916 0.5274 1988410 ChemDiv2_007418 COC(=O)c1ccccc1NC(=O)Cn2ncc3c4ccccc4n(Cc5ccccc5)c3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B05 compound treatment 0.196 0.0025 0.08 0.2 0.00752 0.43 0.3613 0.8196 1988411 ChemDiv2_007419 O=C(Cn1cccc1C(=O)c2ccccc2)NCCCN3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B06 compound treatment 0.173 -0.0205 -0.63 0.172 -0.0205 -1.18 -1.2824 -0.9566 1988412 ChemDiv2_007420 Cc1ccc(C)c(Cn2c3ccccc3c4cnn(CC(=O)NCCCN5CCOCC5)c(=O)c24)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B07 compound treatment 0.195 0.0015 0.05 0.206 0.0135 0.78 0.5846 0.7476 1988413 ChemDiv2_007421 CC(C(=O)NCc1cccnc1)n2cccc2C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B08 compound treatment 0.198 0.0045 0.14 0.204 0.0115 0.67 0.5682 0.8363 1988414 ChemDiv2_007422 COc1cccc(CNC(=O)Cn2ncc3c4ccccc4n(Cc5ccccc5F)c3c2=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B09 compound treatment 0.195 0.0015 0.05 0.211 0.0185 1.07 0.7889 0.7369 1988415 ChemDiv2_007423 O=C(NC1CCCc2ccccc12)C3CCN(CC3)c4nnc(s4)n5cccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B10 compound treatment 0.21 0.0165 0.51 0.201 0.00852 0.49 0.7066 0.9999 1988416 ChemDiv2_007424 O=C(Cn1cc2CCCCc2n1)Nc3ccc4OCCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B11 compound treatment 0.192 -0.0015 -0.05 0.191 -0.00148 -0.09 -0.0932 -0.9578 1988417 ChemDiv2_007425 CCN1CCCC1CNC(=O)c2ccc3nc(sc3c2)N4CCC(C)CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B12 compound treatment 0.202 0.0085 0.26 0.196 0.00352 0.2 0.3285 0.9922 1988418 ChemDiv2_007426 O=C(Cn1c2ccccc2c3cn[nH]c(=O)c13)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B13 compound treatment 0.194 5.0E-4 0.02 0.205 0.0125 0.72 0.5221 0.722 1988419 ChemDiv2_007427 CCOC(=O)N1CCC(CC1)NC(=O)C2CCN(CC2)c3ncnc4c3sc5cccc(F)c54 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B14 compound treatment 0.187 -0.0065 -0.2 0.195 0.00252 0.15 -0.0386 -0.1561 1988420 ChemDiv2_007428 CCc1nn(CC(=O)N2CC(C)CC(C)C2)c(=O)c3cc4occc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B15 compound treatment 0.194 5.0E-4 0.02 0.19 -0.00248 -0.14 -0.0906 -0.6277 1988421 ChemDiv2_007429 CNC(=O)CCCN1C(=O)CSc2ncccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B16 compound treatment 0.192 -0.0015 -0.05 0.191 -0.00148 -0.09 -0.0932 -0.9578 1988422 ChemDiv2_007430 Cc1n(CCCC(=O)N2CCc3ccccc23)c(C)c4c(=O)n(ncc14)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B17 compound treatment 0.192 -0.0015 -0.05 0.2 0.00752 0.43 0.2744 0.6284 1988423 ChemDiv2_007431 O=C(CC(=O)Nc1ccc2nc3CCCCCn3c(=O)c2c1)NC4CCCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B18 compound treatment 0.192 -0.0015 -0.05 0.189 -0.00348 -0.2 -0.1749 -0.8472 1988424 ChemDiv2_007432 CCN1CCCC1CNC(=O)CCCn2c(C)c3cnn(c4ccccc4)c(=O)c3c2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B19 compound treatment 0.181 -0.0125 -0.38 0.188 -0.00448 -0.26 -0.455 -0.9815 1988425 ChemDiv2_007433 Cc1cccc(CSc2nc3ccncc3n2CC(=O)NCc4ccco4)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B20 compound treatment 0.188 -0.0055 -0.17 0.19 -0.00248 -0.14 -0.2211 -0.9966 1988426 ChemDiv2_007434 CCCCN(CC)C(=O)Cn1ncc2c(C)n(Cc3ccc(F)cc3)c(C)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B21 compound treatment 0.184 -0.0095 -0.29 0.182 -0.0105 -0.61 -0.6348 -0.9441 1988427 ChemDiv2_007435 COc1ccc(CC(=O)Cn2c(SCc3ccc(F)cc3)nc4ccncc24)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B22 compound treatment 0.188 -0.0055 -0.17 0.192 -4.84E-4 -0.03 -0.1394 -0.8129 1988428 ChemDiv2_007436 CCN(C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1)c4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B23 mock treatment 0.187 -0.0065 -0.2 0.19 -0.00248 -0.14 -0.2428 -0.9868 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 B24 mock treatment 0.213 0.0195 0.6 0.197 0.00452 0.26 0.6085 0.9305 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C01 compound treatment 0.214 0.0205 0.63 0.189 -0.00348 -0.2 0.3035 0.4586 1988429 ChemDiv2_007437 COC(=O)c1cc2occc2n1CC(=O)Nc3ccccc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C02 compound treatment 0.18 -0.0135 -0.42 0.179 -0.0135 -0.78 -0.8443 -0.9566 1988430 ChemDiv2_007438 COc1ccccc1CNC(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C03 compound treatment 0.182 -0.0115 -0.35 0.18 -0.0125 -0.72 -0.76 -0.9462 1988431 ChemDiv2_007439 COC(=O)c1cc2ccsc2n1CC(=O)Nc3ccc(OC)c(OC)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C04 compound treatment 0.171 -0.0225 -0.69 0.188 -0.00448 -0.26 -0.6724 -0.9101 1988432 ChemDiv2_007440 O=C(Cn1cccc1C(=O)c2ccccc2)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C05 compound treatment 0.163 -0.0305 -0.94 0.175 -0.0175 -1.01 -1.3774 -0.9993 1988433 ChemDiv2_007441 Fc1ccc(Cn2c(cc3sccc23)C(=O)N4CCC(CC4)C(=O)NCCN5CCOCC5)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C06 compound treatment 0.207 0.0135 0.42 0.208 0.0155 0.9 0.9273 0.9388 1988434 ChemDiv2_007442 Cc1c(oc2ccc3OC(C)(C)CC(=O)c3c12)C(=O)NCc4ccc(C)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C07 compound treatment 0.18 -0.0135 -0.42 0.182 -0.0105 -0.61 -0.7218 -0.9831 1988435 ChemDiv2_007443 CCOc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)NCc4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C08 compound treatment 0.173 -0.0205 -0.63 0.18 -0.0125 -0.72 -0.9557 -0.9978 1988436 ChemDiv2_007444 Brc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)N4CCC5(CC4)OCCO5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C09 compound treatment 0.176 -0.0175 -0.54 0.185 -0.00748 -0.43 -0.6862 -0.9941 1988437 ChemDiv2_007445 Cc1cc(C)c2nc(sc2c1)N3CCC(CC3)C(=O)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C10 compound treatment 0.177 -0.0165 -0.51 0.167 -0.0255 -1.47 -1.3996 -0.899 1988438 ChemDiv2_007446 CCN1CCN(CCCNC(=O)C2CCN(CC2)c3nc4ccccc4n3Cc5ccc(F)cc5)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C11 compound treatment 0.182 -0.0115 -0.35 0.193 5.16E-4 0.03 -0.229 -0.6452 1988439 ChemDiv2_007447 CCOc1ccc(CCNC(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C12 compound treatment 0.176 -0.0175 -0.54 0.181 -0.0115 -0.66 -0.8496 -0.9946 1988440 ChemDiv2_007448 CCC(C)NC(=O)Cn1nc(C)cc1c2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C13 compound treatment 0.177 -0.0165 -0.51 0.192 -4.84E-4 -0.03 -0.3786 -0.7449 1988441 ChemDiv2_007449 CC1CCC(CC1)NC(=O)Cn2nc(C)n3c4ccsc4cc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C14 compound treatment 0.175 -0.0185 -0.57 0.179 -0.0135 -0.78 -0.953 -0.9881 1988442 ChemDiv2_007450 NC(=O)Cn1cnc2n(ncc2c1=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C15 compound treatment 0.182 -0.0115 -0.35 0.175 -0.0175 -1.01 -0.9642 -0.9011 1988443 ChemDiv2_007451 CCN(CC)C(=O)CCCn1nc(C)n2c3ccsc3cc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C16 compound treatment 0.18 -0.0135 -0.42 0.182 -0.0105 -0.61 -0.7218 -0.9831 1988444 ChemDiv2_007452 COC(=O)Cn1cnc2n(ncc2c1=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C17 compound treatment 0.177 -0.0165 -0.51 0.178 -0.0145 -0.84 -0.9504 -0.9713 1988445 ChemDiv2_007453 CCc1cccc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C18 compound treatment 0.184 -0.0095 -0.29 0.183 -0.00948 -0.55 -0.5939 -0.9567 1988446 ChemDiv2_007454 Cc1ccc(cc1C)n2ncc3c(=O)n(Cc4c(F)cccc4Cl)cnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C19 compound treatment 0.182 -0.0115 -0.35 0.18 -0.0125 -0.72 -0.76 -0.9462 1988447 ChemDiv2_007455 Clc1cccc(CNC(=O)Cn2ncc3ccccc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C20 compound treatment 0.177 -0.0165 -0.51 0.178 -0.0145 -0.84 -0.9504 -0.9713 1988448 ChemDiv2_007456 O=C(Cn1c(=O)oc2ccccc12)Nc3ccc4nc5CCCCCn5c(=O)c4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C21 compound treatment 0.179 -0.0145 -0.45 0.177 -0.0155 -0.89 -0.9477 -0.9483 1988449 ChemDiv2_007457 Clc1ccc(NC(=O)Cn2ncc3ccccc23)nc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C22 compound treatment 0.176 -0.0175 -0.54 0.176 -0.0165 -0.95 -1.0538 -0.9635 1988450 ChemDiv2_007458 O=C(N1CCCCCC1)c2ccc3c(=O)n4CCCCCc4nc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C23 mock treatment 0.176 -0.0175 -0.54 0.176 -0.0165 -0.95 -1.0538 -0.9635 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 C24 mock treatment 0.195 0.0015 0.05 0.184 -0.00848 -0.49 -0.3139 -0.6377 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D01 compound treatment 0.221 0.0275 0.85 0.203 0.0105 0.61 1.0275 0.9868 1988451 ChemDiv2_007459 COC(=O)c1cc(NC(=O)c2ccc3c(=O)n4CCCCCc4nc3c2)cc(c1)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D02 compound treatment 0.184 -0.0095 -0.29 0.184 -0.00848 -0.49 -0.5531 -0.9695 1988452 ChemDiv2_007460 CNC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D03 compound treatment 0.189 -0.0045 -0.14 0.184 -0.00848 -0.49 -0.4444 -0.8727 1988453 ChemDiv2_007461 CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c3ccc4nc(C)sc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D04 compound treatment 0.196 0.0025 0.08 0.183 -0.00948 -0.55 -0.333 -0.602 1988454 ChemDiv2_007462 CC(C)NC(=O)Cn1ncc2c3ccccc3n(Cc4ccccc4)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D05 compound treatment 0.186 -0.0075 -0.23 0.178 -0.0145 -0.84 -0.7547 -0.8696 1988455 ChemDiv2_007463 O=C(Cn1cccc1C(=O)c2ccccc2)NCCCN3CCc4ccccc4C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D06 compound treatment 0.155 -0.0385 -1.18 0.157 -0.0355 -2.05 -2.2865 -0.966 1988456 ChemDiv2_007464 CCN1CCCC1CNC(=O)Cn2ncc3c4ccccc4n(Cc5cc(C)ccc5C)c3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D07 compound treatment 0.181 -0.0125 -0.38 0.197 0.00452 0.26 -0.0874 -0.1881 1988457 ChemDiv2_007465 CC(C(=O)NCC1CCCO1)n2cccc2C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D08 compound treatment 0.186 -0.0075 -0.23 0.192 -4.84E-4 -0.03 -0.1829 -0.787 1988458 ChemDiv2_007466 Fc1ccccc1Cn2c3ccccc3c4cnn(CC(=O)NCc5cccs5)c(=O)c24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D09 compound treatment 0.188 -0.0055 -0.17 0.192 -4.84E-4 -0.03 -0.1394 -0.8129 1988459 ChemDiv2_007467 CC1CCN(Cc2ccc(NC(=O)C3CCN(CC3)c4nnc(s4)n5cccc5)cc2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D10 compound treatment 0.184 -0.0095 -0.29 0.185 -0.00748 -0.43 -0.5123 -0.9818 1988460 ChemDiv2_007468 Cc1ccc(NC(=O)Cn2cc3CCCCc3n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D11 compound treatment 0.177 -0.0165 -0.51 0.191 -0.00148 -0.09 -0.4194 -0.815 1988461 ChemDiv2_007469 CNC(=O)c1ccc2nc(sc2c1)N3CCC(C)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D12 compound treatment 0.186 -0.0075 -0.23 0.185 -0.00748 -0.43 -0.4688 -0.9567 1988462 ChemDiv2_007470 CCCNC(=O)Cn1c2ccccc2c3cn[nH]c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D13 compound treatment 0.178 -0.0155 -0.48 0.205 0.0125 0.72 0.1741 0.2011 1988463 ChemDiv2_007471 COC(=O)c1ccccc1NC(=O)C2CCN(CC2)c3ncnc4c3sc5cccc(F)c54 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D14 compound treatment 0.187 -0.0065 -0.2 0.184 -0.00848 -0.49 -0.4879 -0.9218 1988464 ChemDiv2_007472 CCc1nn(CC(=O)NC)c(=O)c2cc3occc3n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D15 compound treatment 0.184 -0.0095 -0.29 0.188 -0.00448 -0.26 -0.3897 -0.9982 1988465 ChemDiv2_007473 CN1CCN(CC1)C(=O)CN2C(=O)CSc3nc(C)cc(C)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D16 compound treatment 0.19 -0.0035 -0.11 0.184 -0.00848 -0.49 -0.4226 -0.8423 1988466 ChemDiv2_007474 Cc1n(CCCC(=O)N2CCCC2)c(C)c3c(=O)n(ncc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D17 compound treatment 0.191 -0.0025 -0.08 0.184 -0.00848 -0.49 -0.4009 -0.8082 1988467 ChemDiv2_007475 CCc1ccc(NC(=O)CC(=O)Nc2ccc3nc4CCCCCn4c(=O)c3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D18 compound treatment 0.191 -0.0025 -0.08 0.186 -0.00648 -0.37 -0.3192 -0.8349 1988468 ChemDiv2_007476 Cc1n(CCCC(=O)NCCC2=CCCCC2)c(C)c3c(=O)n(ncc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D19 compound treatment 0.177 -0.0165 -0.51 0.176 -0.0165 -0.95 -1.0321 -0.9566 1988469 ChemDiv2_007477 Fc1cccc(CSc2nc3ccncc3n2CC(=O)N4CCCCCC4)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D20 compound treatment 0.179 -0.0145 -0.45 0.188 -0.00448 -0.26 -0.4985 -0.9666 1988470 ChemDiv2_007478 Cc1n(Cc2ccc(F)cc2)c(C)c3c(=O)n(CC(=O)NCCCN4CCCC4=O)ncc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D21 compound treatment 0.191 -0.0025 -0.08 0.176 -0.0165 -0.95 -0.7276 -0.7617 1988471 ChemDiv2_007479 CN(C1CCCCC1)C(=O)Cn2c(SCc3ccccc3F)nc4ccncc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D22 compound treatment 0.159 -0.0345 -1.06 0.17 -0.0225 -1.3 -1.6686 -0.995 1988472 ChemDiv2_007480 CCOc1ccc(CCNC(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D23 mock treatment 0.185 -0.0085 -0.26 0.182 -0.0105 -0.61 -0.613 -0.9295 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 D24 mock treatment 0.219 0.0255 0.78 0.187 -0.00548 -0.32 0.3306 0.3908 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E01 compound treatment 0.215 0.0215 0.66 0.194 0.00152 0.09 0.5295 0.7938 1988473 ChemDiv2_007481 COC(=O)c1cc2occc2n1CC(=O)N(CC=C)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E02 compound treatment 0.197 0.0035 0.11 0.19 -0.00248 -0.14 -0.0253 -0.1412 1988474 ChemDiv2_007482 O=C(NC1CC1)c2cc3CS(=O)(=O)Cc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E03 compound treatment 0.189 -0.0045 -0.14 0.195 0.00252 0.15 0.0049 0.0244 1988475 ChemDiv2_007483 COC(=O)c1cc2ccsc2n1CC(=O)NCC3CCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E04 compound treatment 0.191 -0.0025 -0.08 0.191 -0.00148 -0.09 -0.115 -0.9985 1988476 ChemDiv2_007484 O=C(Cn1cccc1C(=O)c2ccccc2)N3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E05 compound treatment 0.189 -0.0045 -0.14 0.174 -0.0185 -1.07 -0.8528 -0.7921 1988477 ChemDiv2_007485 O=C(NC1CCCC1)c2ccc(CSc3nc4cnccc4[nH]3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E06 compound treatment 0.193 -5.0E-4 -0.02 0.19 -0.00248 -0.14 -0.1123 -0.7784 1988478 ChemDiv2_007486 Cc1nn(CC(=O)NCCc2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E07 compound treatment 0.187 -0.0065 -0.2 0.2 0.00752 0.43 0.1656 0.3465 1988479 ChemDiv2_007487 CCOc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)Nc4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E08 compound treatment 0.184 -0.0095 -0.29 0.204 0.0115 0.67 0.2637 0.363 1988480 ChemDiv2_007488 Brc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)NCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E09 compound treatment 0.185 -0.0085 -0.26 0.188 -0.00448 -0.26 -0.368 -1.0 1988481 ChemDiv2_007489 Cc1cc(C)c2nc(sc2c1)N3CCC(CC3)C(=O)N4CCN(CC4)c5ccccn5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E10 compound treatment 0.178 -0.0155 -0.48 0.176 -0.0165 -0.95 -1.0103 -0.9489 1988482 ChemDiv2_007490 O=C(Oc1ccccc1)C2CCN(CC2)c3nc4ccccc4[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E11 compound treatment 0.221 0.0275 0.85 0.197 0.00452 0.26 0.7825 0.8841 1988483 ChemDiv2_007491 Cc1cc2c(cc3c(=O)n(CC(=O)NCc4ccccc4)ncn23)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E12 compound treatment 0.184 -0.0095 -0.29 0.187 -0.00548 -0.32 -0.4306 -0.9992 1988484 ChemDiv2_007492 COC(=O)CC1Oc2ccc(C)cc2NC1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E13 compound treatment 0.182 -0.0115 -0.35 0.194 0.00152 0.09 -0.1882 -0.5164 1988485 ChemDiv2_007493 CC(CCc1ccccc1)NC(=O)Cn2nc(C)n3c4ccsc4cc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E14 compound treatment 0.198 0.0045 0.14 0.205 0.0125 0.72 0.609 0.8274 1988486 ChemDiv2_007494 O=C(Cn1cnc2n(ncc2c1=O)c3ccccc3)Nc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E15 compound treatment 0.184 -0.0095 -0.29 0.19 -0.00248 -0.14 -0.308 -0.9464 1988487 ChemDiv2_007495 Cc1nn(CCCC(=O)N2CCCCC2)c(=O)c3cc4sccc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E16 compound treatment 0.191 -0.0025 -0.08 0.183 -0.00948 -0.55 -0.4417 -0.7985 1988488 ChemDiv2_007496 COC(=O)C(C)n1cnc2n(ncc2c1=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E17 compound treatment 0.194 5.0E-4 0.02 0.181 -0.0115 -0.66 -0.4582 -0.6905 1988489 ChemDiv2_007497 CCOC(=O)c1ccc(NC(=O)Cn2c(cc3sccc23)C(=O)OC)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E18 compound treatment 0.182 -0.0115 -0.35 0.191 -0.00148 -0.09 -0.3107 -0.8538 1988490 ChemDiv2_007498 Clc1ccc(CC(=O)Nc2ccc3nc4CCCCn4c(=O)c3c2)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E19 compound treatment 0.198 0.0045 0.14 0.184 -0.00848 -0.49 -0.2486 -0.4883 1988491 ChemDiv2_007499 CCCOc1ccc(CNC(=O)Cn2ncc3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E20 compound treatment 0.188 -0.0055 -0.17 0.184 -0.00848 -0.49 -0.4661 -0.8991 1988492 ChemDiv2_007500 CN(CC(=O)NC1CCCC1)S(=O)(=O)c2c[nH]cn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E21 compound treatment 0.185 -0.0085 -0.26 0.184 -0.00848 -0.49 -0.5313 -0.9567 1988493 ChemDiv2_007501 Brc1ccccc1NC(=O)Cn2ncc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E22 compound treatment 0.181 -0.0125 -0.38 0.187 -0.00548 -0.32 -0.4958 -0.9954 1988494 ChemDiv2_007502 CC1CCCCN1C(=O)c2ccc3c(=O)n4CCCCCc4nc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E23 mock treatment 0.184 -0.0095 -0.29 0.182 -0.0105 -0.61 -0.6348 -0.9441 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 E24 mock treatment 0.217 0.0235 0.72 0.188 -0.00448 -0.26 0.3279 0.4271 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F01 compound treatment 0.22 0.0265 0.81 0.192 -4.84E-4 -0.03 0.5565 0.6825 1988495 ChemDiv2_007503 O=C(N(CCC#N)c1ccccc1)c2ccc3c(=O)n4CCCCCc4nc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F02 compound treatment 0.182 -0.0115 -0.35 0.178 -0.0145 -0.84 -0.8416 -0.9266 1988496 ChemDiv2_007504 Cn1c2ccccc2c3cnn(CC(=O)NCCCN4CCN(CC4)C5CCCCC5)c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F03 compound treatment 0.188 -0.0055 -0.17 0.191 -0.00148 -0.09 -0.1802 -0.9504 1988497 ChemDiv2_007505 CCOc1ccc(OCC)c(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F04 compound treatment 0.199 0.0055 0.17 0.193 5.16E-4 0.03 0.1407 0.8191 1988498 ChemDiv2_007506 CCOC(=O)c1ccc(NC(=O)Cn2ncc3c4ccccc4n(Cc5ccccc5)c3c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F05 compound treatment 0.182 -0.0115 -0.35 0.184 -0.00848 -0.49 -0.5966 -0.9872 1988499 ChemDiv2_007507 Cc1cccc(N2CCN(CCNC(=O)Cn3cccc3C(=O)c4ccccc4)CC2)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F06 compound treatment 0.186 -0.0075 -0.23 0.177 -0.0155 -0.89 -0.7955 -0.8613 1988500 ChemDiv2_007508 CCCN1CCN(CC1)C(=O)Cn2ncc3c4ccccc4n(Cc5c(C)cc(C)cc5C)c3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F07 compound treatment 0.188 -0.0055 -0.17 0.199 0.00652 0.38 0.1465 0.3551 1988501 ChemDiv2_007509 CC(C(=O)NCc1ccc(F)cc1)n2cccc2C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F08 compound treatment 0.174 -0.0195 -0.6 0.187 -0.00548 -0.32 -0.648 -0.9555 1988502 ChemDiv2_007510 CN1CCN(CCCNC(=O)Cn2ncc3c4ccccc4n(Cc5ccccc5F)c3c2=O)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F09 compound treatment 0.195 0.0015 0.05 0.182 -0.0105 -0.61 -0.3956 -0.6514 1988503 ChemDiv2_007511 O=C(C1CCN(CC1)c2nnc(s2)n3cccc3)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F10 compound treatment 0.183 -0.0105 -0.32 0.194 0.00152 0.09 -0.1664 -0.4974 1988504 ChemDiv2_007512 CCC(C)NC(=O)Cn1cc2CC(C)CCc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F11 compound treatment 0.193 -5.0E-4 -0.02 0.188 -0.00448 -0.26 -0.194 -0.7478 1988505 ChemDiv2_007513 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc3nc(sc3c2)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F12 compound treatment 0.189 -0.0045 -0.14 0.188 -0.00448 -0.26 -0.281 -0.9569 1988506 ChemDiv2_007514 CC(C)NC(=O)C1CCN(CC1)c2nn3c(=O)cc(C)nc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F13 compound treatment 0.189 -0.0045 -0.14 0.203 0.0105 0.61 0.3316 0.5324 1988507 ChemDiv2_007515 Fc1cccc2sc3c(ncnc3c12)N4CCC(CC4)C(=O)NCCc5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F14 compound treatment 0.193 -5.0E-4 -0.02 0.186 -0.00648 -0.37 -0.2757 -0.7355 1988508 ChemDiv2_007516 CCc1nn(CC(=O)NCCCN2CCC(Cc3ccccc3)CC2)c(=O)c4cc5occc5n14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F15 compound treatment 0.193 -5.0E-4 -0.02 0.185 -0.00748 -0.43 -0.3165 -0.7318 1988509 ChemDiv2_007517 CCOC(=O)N1CCC(CC1)NC(=O)CN2C(=O)CSc3nc(C)cc(C)c23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F16 compound treatment 0.202 0.0085 0.26 0.191 -0.00148 -0.09 0.1242 0.4516 1988510 ChemDiv2_007518 Cc1n(CCCC(=O)N2CCc3ccccc3C2)c(C)c4c(=O)n(ncc14)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F17 compound treatment 0.19 -0.0035 -0.11 0.184 -0.00848 -0.49 -0.4226 -0.8423 1988511 ChemDiv2_007519 COc1ccc(cc1)N2C(c3c(C2=O)n(C)c4ccccc34)c5ccc(NC(=O)C)cc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F18 compound treatment 0.2 0.0065 0.2 0.187 -0.00548 -0.32 -0.0826 -0.2206 1988512 ChemDiv2_007520 Cc1n(Cc2ccc(C)cc2)c(C)c3c(=O)n(CC(=O)N4CCCCCC4)ncc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F19 compound treatment 0.188 -0.0055 -0.17 0.196 0.00352 0.2 0.024 0.0908 1988513 ChemDiv2_007521 CC(C)CCNC(=O)Cn1c(SCc2cccc(F)c2)nc3ccncc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F20 compound treatment 0.188 -0.0055 -0.17 0.187 -0.00548 -0.32 -0.3436 -0.9568 1988514 ChemDiv2_007522 CC1CCC(CC1)NC(=O)Cn2ncc3c(C)n(Cc4ccc(F)cc4)c(C)c3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F21 compound treatment 0.189 -0.0045 -0.14 0.185 -0.00748 -0.43 -0.4035 -0.889 1988515 ChemDiv2_007523 COc1ccc(NC(=O)Cn2c(SCc3ccccc3F)nc4ccncc24)c(OC)c1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F22 compound treatment 0.185 -0.0085 -0.26 0.185 -0.00748 -0.43 -0.4905 -0.971 1988516 ChemDiv2_007524 CC(C)CCNC(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F23 mock treatment 0.181 -0.0125 -0.38 0.192 -4.84E-4 -0.03 -0.2916 -0.7565 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 F24 mock treatment 0.234 0.0405 1.25 0.191 -0.00148 -0.09 0.8201 0.6569 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G01 compound treatment 0.204 0.0105 0.32 0.19 -0.00248 -0.14 0.1269 0.3591 1988517 ChemDiv2_007525 COC(=O)c1cc2occc2n1CC(=O)Nc3ccc(F)cc3F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G02 compound treatment 0.19 -0.0035 -0.11 0.185 -0.00748 -0.43 -0.3818 -0.857 1988518 ChemDiv2_007526 CN1CCN(CC1)c2nnc(NC(=O)Cn3c(=O)oc4ccccc34)s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G03 compound treatment 0.196 0.0025 0.08 0.185 -0.00748 -0.43 -0.2513 -0.5724 1988519 ChemDiv2_007527 CCc1ccccc1NC(=O)Cn2c(cc3ccsc23)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G04 compound treatment 0.186 -0.0075 -0.23 0.198 0.00552 0.32 0.0622 0.1581 1988520 ChemDiv2_007528 Cc1nc(sc1C(=O)NC2CCCC2)n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G05 compound treatment 0.15 -0.0435 -1.34 0.134 -0.0585 -3.38 -3.3346 -0.9178 1988521 ChemDiv2_007529 O=C(NCCCc1ccccc1)c2ccc(CSc3nc4cnccc4[nH]3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G06 compound treatment 0.192 -0.0015 -0.05 0.176 -0.0165 -0.95 -0.7059 -0.7405 1988522 ChemDiv2_007530 CC(C(=O)N1CCCCC1)n2ncn3cccc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G07 compound treatment 0.19 -0.0035 -0.11 0.189 -0.00348 -0.2 -0.2184 -0.957 1988523 ChemDiv2_007531 CCOc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)NC4CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G08 compound treatment 0.177 -0.0165 -0.51 0.197 0.00452 0.26 -0.1744 -0.3056 1988524 ChemDiv2_007532 COC(=O)c1ccc(CSc2nc3ccncc3n2CC(=O)N4CCCC4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G09 compound treatment 0.187 -0.0065 -0.2 0.184 -0.00848 -0.49 -0.4879 -0.9218 1988525 ChemDiv2_007533 Cc1cc(C)c2nc(sc2c1)N3CCC(CC3)C(=O)NCC4CCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G10 compound treatment 0.179 -0.0145 -0.45 0.173 -0.0195 -1.13 -1.1111 -0.9179 1988526 ChemDiv2_007534 CCOc1ccc(CNC(=O)C2CCN(CC2)c3nc4ccccc4[nH]3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G11 compound treatment 0.179 -0.0145 -0.45 0.195 0.00252 0.15 -0.2126 -0.4532 1988527 ChemDiv2_007535 O=C(Cn1ncn2c3ccsc3cc2c1=O)NCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G12 compound treatment 0.195 0.0015 0.05 0.18 -0.0125 -0.72 -0.4772 -0.6605 1988528 ChemDiv2_007536 COC(=O)CC1Oc2ccccc2N(Cc3ccccc3)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G13 compound treatment 0.174 -0.0195 -0.6 0.197 0.00452 0.26 -0.2396 -0.3664 1988529 ChemDiv2_007537 Cc1ccc(Cl)cc1N2CCN(CCNC(=O)Cn3nc(C)n4c5ccsc5cc4c3=O)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G14 compound treatment 0.182 -0.0115 -0.35 0.19 -0.00248 -0.14 -0.3515 -0.921 1988530 ChemDiv2_007538 O=C(Cn1cnc2n(ncc2c1=O)c3ccccc3)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G15 compound treatment 0.184 -0.0095 -0.29 0.184 -0.00848 -0.49 -0.5531 -0.9695 1988531 ChemDiv2_007539 Cc1nn(CCCC(=O)NCc2ccccn2)c(=O)c3cc4sccc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G16 compound treatment 0.183 -0.0105 -0.32 0.19 -0.00248 -0.14 -0.3298 -0.9333 1988532 ChemDiv2_007540 CCn1cnc2n(ncc2c1=O)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G17 compound treatment 0.187 -0.0065 -0.2 0.185 -0.00748 -0.43 -0.447 -0.9386 1988533 ChemDiv2_007541 Cc1cc(NC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G18 compound treatment 0.181 -0.0125 -0.38 0.182 -0.0105 -0.61 -0.7 -0.976 1988534 ChemDiv2_007542 Cc1ccccc1C(=O)Nc2ccc3nc4CCCn4c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G19 compound treatment 0.184 -0.0095 -0.29 0.187 -0.00548 -0.32 -0.4306 -0.9992 1988535 ChemDiv2_007543 CN1CCN(CC1)C(=O)Cn2ncc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G20 compound treatment 0.187 -0.0065 -0.2 0.179 -0.0135 -0.78 -0.6921 -0.8607 1988536 ChemDiv2_007544 CC1CCCC(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)C1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G21 compound treatment 0.185 -0.0085 -0.26 0.186 -0.00648 -0.37 -0.4497 -0.9846 1988537 ChemDiv2_007545 CC1CCC(CC1)NC(=O)Cn2ncc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G22 compound treatment 0.18 -0.0135 -0.42 0.182 -0.0105 -0.61 -0.7218 -0.9831 1988538 ChemDiv2_007546 CC1CCCC(NC(=O)c2ccc3c(=O)n4CCCCCc4nc3c2)C1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G23 mock treatment 0.18 -0.0135 -0.42 0.179 -0.0135 -0.78 -0.8443 -0.9566 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 G24 mock treatment 0.222 0.0285 0.88 0.185 -0.00748 -0.43 0.3141 0.3214 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H01 compound treatment 0.224 0.0305 0.94 0.192 -4.84E-4 -0.03 0.6435 0.6857 1988539 ChemDiv2_007547 CN(CCC#N)C(=O)c1ccc2c(=O)n3CCCCCc3nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H02 compound treatment 0.192 -0.0015 -0.05 0.18 -0.0125 -0.72 -0.5425 -0.7508 1988540 ChemDiv2_007548 Cc1cccc(N2CCN(CCNC(=O)Cn3ncc4c5ccccc5n(C)c4c3=O)CC2)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H03 compound treatment 0.186 -0.0075 -0.23 0.189 -0.00348 -0.2 -0.3054 -0.9977 1988541 ChemDiv2_007549 CCOC(=O)N1CCC(CC1)NC(=O)Cn2cccc2C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H04 compound treatment 0.189 -0.0045 -0.14 0.195 0.00252 0.15 0.0049 0.0244 1988542 ChemDiv2_007550 O=C(Cn1ncc2c3ccccc3n(Cc4ccccc4)c2c1=O)NCCc5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H05 compound treatment 0.206 0.0125 0.38 0.19 -0.00248 -0.14 0.1704 0.4152 1988543 ChemDiv2_007551 Cc1ccccc1C(=O)c2cccn2CC(=O)NC3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H06 compound treatment 0.193 -5.0E-4 -0.02 0.196 0.00352 0.2 0.1327 0.6517 1988544 ChemDiv2_007552 Cc1cc(C)c(Cn2c3ccccc3c4cnn(CC(=O)NCc5ccco5)c(=O)c24)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H07 compound treatment 0.21 0.0165 0.51 0.192 -4.84E-4 -0.03 0.3391 0.6672 1988545 ChemDiv2_007553 O=C(NCc1ccc2OCOc2c1)C3CCN(CC3)c4nnc(s4)n5cccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H08 compound treatment 0.186 -0.0075 -0.23 0.197 0.00452 0.26 0.0213 0.0613 1988546 ChemDiv2_007554 Clc1ccc(Cn2c3ccccc3c4cnn(CC(=O)NC5CC5)c(=O)c24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H09 compound treatment 0.207 0.0135 0.42 0.215 0.0225 1.3 1.2132 0.8887 1988547 ChemDiv2_007555 COc1cc(OC)c(NC(=O)C2CCCN(C2)c3nnc(s3)n4cccc4)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H10 compound treatment 0.2 0.0065 0.2 0.188 -0.00448 -0.26 -0.0418 -0.1277 1988548 ChemDiv2_007556 CC1CCc2nn(CC(=O)NC3CCCCCC3)cc2C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H11 compound treatment 0.182 -0.0115 -0.35 0.183 -0.00948 -0.55 -0.6374 -0.9776 1988549 ChemDiv2_007557 O=C(NCc1ccccc1)c2ccc3nc(sc3c2)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H12 compound treatment 0.196 0.0025 0.08 0.181 -0.0115 -0.66 -0.4147 -0.621 1988550 ChemDiv2_007558 CCN(Cc1ccccc1)C(=O)Cn2nc(C)n3c4ccoc4cc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H13 compound treatment 0.174 -0.0195 -0.6 0.195 0.00252 0.15 -0.3213 -0.5207 1988551 ChemDiv2_007559 COc1cc(OC)c(NC(=O)CN2C(=O)CSc3ncccc23)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H14 compound treatment 0.188 -0.0055 -0.17 0.185 -0.00748 -0.43 -0.4253 -0.9162 1988552 ChemDiv2_007560 CC(C(=O)NCc1ccccc1)n2nc(C)n3c4ccoc4cc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H15 compound treatment 0.187 -0.0065 -0.2 0.184 -0.00848 -0.49 -0.4879 -0.9218 1988553 ChemDiv2_007561 CNC(=O)CN1C(=O)CSc2nc(C)cc(C)c12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H16 compound treatment 0.197 0.0035 0.11 0.185 -0.00748 -0.43 -0.2295 -0.5153 1988554 ChemDiv2_007562 Cc1n(CCCC(=O)Nc2c(C)cccc2C)c(C)c3c(=O)n(ncc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H17 compound treatment 0.192 -0.0015 -0.05 0.236 0.0435 2.51 1.7447 0.694 1988555 ChemDiv2_007563 CC(C)CC(=O)N1CCC(CC1)(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H18 compound treatment 0.19 -0.0035 -0.11 0.179 -0.0135 -0.78 -0.6268 -0.7973 1988556 ChemDiv2_007564 Cc1n(Cc2ccc(C)cc2)c(C)c3c(=O)n(CC(=O)NCC4CCCO4)ncc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H19 compound treatment 0.187 -0.0065 -0.2 0.19 -0.00248 -0.14 -0.2428 -0.9868 1988557 ChemDiv2_007565 Fc1cccc(CSc2nc3ccncc3n2CC(=O)NCC4CCCO4)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H20 compound treatment 0.181 -0.0125 -0.38 0.188 -0.00448 -0.26 -0.455 -0.9815 1988558 ChemDiv2_007566 Clc1cccc(NC(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H21 compound treatment 0.171 -0.0225 -0.69 0.173 -0.0195 -1.13 -1.2851 -0.9727 1988559 ChemDiv2_007567 Clc1cccc(CSc2nc3ccncc3n2Cc4ccccn4)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H22 compound treatment 0.187 -0.0065 -0.2 0.189 -0.00348 -0.2 -0.2836 -1.0 1988560 ChemDiv2_007568 Cc1csc(NC(=O)CCc2c(C)nc3n(nc(C)c3c2C)c4ccccc4)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H23 mock treatment 0.187 -0.0065 -0.2 0.186 -0.00648 -0.37 -0.4062 -0.9568 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 H24 mock treatment 0.207 0.0135 0.42 0.201 0.00852 0.49 0.6414 0.9964 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I01 compound treatment 0.218 0.0245 0.75 0.19 -0.00248 -0.14 0.4313 0.5624 1988561 ChemDiv2_007569 COC(=O)c1cc2oc(C)cc2n1CC(=O)NCCC3=CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I02 compound treatment 0.201 0.0075 0.23 0.193 5.16E-4 0.03 0.1842 0.7919 1988562 ChemDiv2_007570 CN(Cc1ccccc1)c2nnc(NC(=O)Cn3c(=O)oc4ccccc34)s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I03 compound treatment 0.195 0.0015 0.05 0.195 0.00252 0.15 0.1354 0.8879 1988563 ChemDiv2_007571 COC(=O)c1cc2ccsc2n1CC(=O)Nc3ccc(C)cc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I04 compound treatment 0.185 -0.0085 -0.26 0.189 -0.00348 -0.2 -0.3271 -0.9916 1988564 ChemDiv2_007572 Fc1cccc2sc3c(ncnc3c12)N4CCC(CC4)C(=O)N5CCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I05 compound treatment 0.173 -0.0205 -0.63 0.164 -0.0285 -1.65 -1.6092 -0.9133 1988565 ChemDiv2_007573 O=C(NCc1ccc2OCOc2c1)c3ccc(CSc4nc5cnccc5[nH]4)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I06 compound treatment 0.193 -5.0E-4 -0.02 0.184 -0.00848 -0.49 -0.3574 -0.7289 1988566 ChemDiv2_007574 CC(C(=O)N1CCCCC1)n2sc3ccccc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I07 compound treatment 0.198 0.0045 0.14 0.178 -0.0145 -0.84 -0.4937 -0.5822 1988567 ChemDiv2_007575 CCOc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)NCC4CCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I08 compound treatment 0.185 -0.0085 -0.26 0.194 0.00152 0.09 -0.1229 -0.4459 1988568 ChemDiv2_007576 Cc1ccc(Cn2ncn3c(cc4ccccc43)c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I09 compound treatment 0.187 -0.0065 -0.2 0.191 -0.00148 -0.09 -0.202 -0.9285 1988569 ChemDiv2_007577 CNC(=O)C1CCN(CC1)c2nc3c(C)cc(C)cc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I10 compound treatment 0.195 0.0015 0.05 0.195 0.00252 0.15 0.1354 0.8879 1988570 ChemDiv2_007578 OC(=O)C1CCN(CC1)c2nc3ccccc3n2Cc4cccc(F)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I11 compound treatment 0.192 -0.0015 -0.05 0.187 -0.00548 -0.32 -0.2566 -0.8016 1988571 ChemDiv2_007579 O=C(Cn1ncn2c3ccsc3cc2c1=O)NC4CCCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I12 compound treatment 0.186 -0.0075 -0.23 0.19 -0.00248 -0.14 -0.2645 -0.9739 1988572 ChemDiv2_007580 COC(=O)CN1C(=O)CCSc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I13 compound treatment 0.194 5.0E-4 0.02 0.199 0.00652 0.38 0.277 0.7354 1988573 ChemDiv2_007581 CCc1nn(CC(=O)Nc2cc(Cl)c(OC)cc2OC)c(=O)c3cc4sccc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I14 compound treatment 0.199 0.0055 0.17 0.193 5.16E-4 0.03 0.1407 0.8191 1988574 ChemDiv2_007582 O=C(Cn1cnc2n(ncc2c1=O)c3ccccc3)NCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I15 compound treatment 0.19 -0.0035 -0.11 0.183 -0.00948 -0.55 -0.4635 -0.8302 1988575 ChemDiv2_007583 Cc1nn(CCCC(=O)NC2CC2)c(=O)c3cc4sccc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I16 compound treatment 0.191 -0.0025 -0.08 0.181 -0.0115 -0.66 -0.5234 -0.7838 1988576 ChemDiv2_007584 CCCCn1cnc2n(ncc2c1=O)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I17 compound treatment 0.191 -0.0025 -0.08 0.197 0.00452 0.26 0.1301 0.4783 1988577 ChemDiv2_007585 CC1CCCC(C)N1c2nnc(NC(=O)c3c(C)onc3c4ccccc4)s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I18 compound treatment 0.184 -0.0095 -0.29 0.19 -0.00248 -0.14 -0.308 -0.9464 1988578 ChemDiv2_007586 O=C(Nc1ccc2nc3CCCCCn3c(=O)c2c1)c4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I19 compound treatment 0.194 5.0E-4 0.02 0.187 -0.00548 -0.32 -0.2131 -0.672 1988579 ChemDiv2_007587 O=C(Cn1ncc2ccccc12)NCC3CCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I20 compound treatment 0.181 -0.0125 -0.38 0.187 -0.00548 -0.32 -0.4958 -0.9954 1988580 ChemDiv2_007588 CN(CC(=O)NCc1ccccc1)S(=O)(=O)c2c[nH]cn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I21 compound treatment 0.179 -0.0145 -0.45 0.191 -0.00148 -0.09 -0.3759 -0.8279 1988581 ChemDiv2_007589 COc1ccc(Cl)cc1NC(=O)Cn2ncc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I22 compound treatment 0.188 -0.0055 -0.17 0.186 -0.00648 -0.37 -0.3844 -0.9355 1988582 ChemDiv2_007590 O=C(NCC1CCCO1)c2ccc3c(=O)n4CCCCCc4nc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I23 mock treatment 0.178 -0.0155 -0.48 0.189 -0.00348 -0.2 -0.4794 -0.9264 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 I24 mock treatment 0.201 0.0075 0.23 0.205 0.0125 0.72 0.6743 0.8886 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J01 compound treatment 0.217 0.0235 0.72 0.18 -0.0125 -0.72 0.0012 0.0012 1988583 ChemDiv2_007591 CSc1ccc(CCNC(=O)c2ccc3c(=O)n4CCCCCc4nc3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J02 compound treatment 0.193 -5.0E-4 -0.02 0.182 -0.0105 -0.61 -0.4391 -0.7248 1988584 ChemDiv2_007592 CCN(CC)C(=O)Cn1ncc2c3ccccc3n(Cc4ccccc4)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J03 compound treatment 0.176 -0.0175 -0.54 0.18 -0.0125 -0.72 -0.8904 -0.9896 1988585 ChemDiv2_007593 O=C(Cn1cccc1C(=O)c2ccccc2)NCc3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J04 compound treatment 0.187 -0.0065 -0.2 0.187 -0.00548 -0.32 -0.3653 -0.9754 1988586 ChemDiv2_007594 Cc1ccc(NC(=O)Cn2ncc3c4ccccc4n(Cc5ccccc5)c3c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J05 compound treatment 0.2 0.0065 0.2 0.191 -0.00148 -0.09 0.0807 0.3713 1988587 ChemDiv2_007595 Cc1ccccc1C(=O)c2cccn2CC(=O)NCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J06 compound treatment 0.198 0.0045 0.14 0.18 -0.0125 -0.72 -0.412 -0.5611 1988588 ChemDiv2_007596 COc1ccccc1CNC(=O)Cn2ncc3c4ccccc4n(Cc5ccc(F)cc5)c3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J07 compound treatment 0.199 0.0055 0.17 0.185 -0.00748 -0.43 -0.1861 -0.4008 1988589 ChemDiv2_007597 Fc1cc(Br)ccc1NC(=O)C2CCN(CC2)c3nnc(s3)n4cccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J08 compound treatment 0.188 -0.0055 -0.17 0.192 -4.84E-4 -0.03 -0.1394 -0.8129 1988590 ChemDiv2_007598 Clc1ccc(NC(=O)Cn2cc3CCCCc3n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J09 compound treatment 0.185 -0.0085 -0.26 0.19 -0.00248 -0.14 -0.2863 -0.9601 1988591 ChemDiv2_007599 COC(=O)c1ccccc1NC(=O)C2CCCN(C2)c3nnc(s3)n4cccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J10 compound treatment 0.188 -0.0055 -0.17 0.183 -0.00948 -0.55 -0.5069 -0.8843 1988592 ChemDiv2_007600 O=C(Cn1cc2CCCCCc2n1)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J11 compound treatment 0.18 -0.0135 -0.42 0.188 -0.00448 -0.26 -0.4767 -0.9742 1988593 ChemDiv2_007601 COc1ccc(CCNC(=O)c2ccc3nc(sc3c2)N4CCOCC4)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J12 compound treatment 0.189 -0.0045 -0.14 0.178 -0.0145 -0.84 -0.6894 -0.813 1988594 ChemDiv2_007602 Cc1nn(CC(=O)NC2CCCCCC2)c(=O)c3cc4occc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J13 compound treatment 0.186 -0.0075 -0.23 0.175 -0.0175 -1.01 -0.8772 -0.8468 1988595 ChemDiv2_007603 O=C(CN1C(=O)CSc2ncccc12)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J14 compound treatment 0.191 -0.0025 -0.08 0.178 -0.0145 -0.84 -0.6459 -0.7689 1988596 ChemDiv2_007604 CCc1nn(C(C)C(=O)NCCc2ccccc2)c(=O)c3cc4occc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J15 compound treatment 0.182 -0.0115 -0.35 0.193 5.16E-4 0.03 -0.229 -0.6452 1988597 ChemDiv2_007605 Cc1cc(C)c2N(CCCC(=O)NCc3cccc(Br)c3)C(=O)CSc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J16 compound treatment 0.19 -0.0035 -0.11 0.176 -0.0165 -0.95 -0.7494 -0.7821 1988598 ChemDiv2_007606 CC(C)NC(=O)CCCn1c(C)c2cnn(c3ccccc3)c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J17 compound treatment 0.177 -0.0165 -0.51 0.188 -0.00448 -0.26 -0.542 -0.9513 1988599 ChemDiv2_007607 CCn1c(=O)c2sccc2n3c(=S)sc(c4ccccc4)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J18 compound treatment 0.183 -0.0105 -0.32 0.185 -0.00748 -0.43 -0.534 -0.9897 1988600 ChemDiv2_007608 CNC(=O)Cn1ncc2c(C)n(Cc3ccc(C)cc3)c(C)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J19 compound treatment 0.179 -0.0145 -0.45 0.184 -0.00848 -0.49 -0.6618 -0.9989 1988601 ChemDiv2_007609 Fc1cccc(CSc2nc3ccncc3n2CC(=O)NCCC4=CCCCC4)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J20 compound treatment 0.177 -0.0165 -0.51 0.185 -0.00748 -0.43 -0.6645 -0.9968 1988602 ChemDiv2_007610 Cc1cc(NC(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J21 compound treatment 0.189 -0.0045 -0.14 0.179 -0.0135 -0.78 -0.6486 -0.8199 1988603 ChemDiv2_007611 Fc1ccc(Cn2c(SCc3ccc(cc3)C(=O)N4CCCC4)nc5ccncc25)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J22 compound treatment 0.179 -0.0145 -0.45 0.182 -0.0105 -0.61 -0.7435 -0.9887 1988604 ChemDiv2_007612 Cc1nn(c2ccccc2)c3nc(C)c(CCC(=O)N4CCc5ccccc45)c(C)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J23 mock treatment 0.179 -0.0145 -0.45 0.184 -0.00848 -0.49 -0.6618 -0.9989 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 J24 mock treatment 0.183 -0.0105 -0.32 0.224 0.0315 1.82 1.0588 0.5727 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K01 compound treatment 0.216 0.0225 0.69 0.185 -0.00748 -0.43 0.1836 0.2251 1988605 ChemDiv2_007613 CCC(C(=O)Nc1ccccc1OC)n2c(cc3oc(C)cc23)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K02 compound treatment 0.192 -0.0015 -0.05 0.193 5.16E-4 0.03 -0.0115 -0.2101 1988606 ChemDiv2_007614 CC(C)CN(CC(C)C)c1nnc(NC(=O)Cn2c(=O)oc3ccccc23)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K03 compound treatment 0.187 -0.0065 -0.2 0.183 -0.00948 -0.55 -0.5287 -0.9067 1988607 ChemDiv2_007615 CCC(C(=O)Nc1ccccc1OC)n2c(cc3ccsc23)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K04 compound treatment 0.188 -0.0055 -0.17 0.191 -0.00148 -0.09 -0.1802 -0.9504 1988608 ChemDiv2_007616 O=C(NCc1ccccc1)C2CCN(CC2)C(=O)c3sccc3n4cccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K05 compound treatment 0.183 -0.0105 -0.32 0.174 -0.0185 -1.07 -0.9833 -0.8815 1988609 ChemDiv2_007617 COc1ccccc1CNC(=O)c2ccc(CSc3nc4cnccc4[nH]3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K06 compound treatment 0.196 0.0025 0.08 0.19 -0.00248 -0.14 -0.0471 -0.2892 1988610 ChemDiv2_007618 O=C(Cn1ncn2cccc2c1=O)N3CCc4ccccc4C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K07 compound treatment 0.211 0.0175 0.54 0.18 -0.0125 -0.72 -0.1293 -0.1437 1988611 ChemDiv2_007619 CCOc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)NCCc4c[nH]c5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K08 compound treatment 0.195 0.0015 0.05 0.19 -0.00248 -0.14 -0.0688 -0.4567 1988612 ChemDiv2_007620 COC(=O)C(C)n1c(SCc2ccc(cc2)C(=O)OC)nc3ccncc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K09 compound treatment 0.177 -0.0165 -0.51 0.173 -0.0195 -1.13 -1.1546 -0.9353 1988613 ChemDiv2_007621 Cc1cc(C)c2nc(sc2c1)N3CCC(CC3)C(=O)NCCCN4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K10 compound treatment 0.175 -0.0185 -0.57 0.173 -0.0195 -1.13 -1.1981 -0.9501 1988614 ChemDiv2_007622 COc1cccc(CSc2nc3ccncc3[nH]2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K11 compound treatment 0.187 -0.0065 -0.2 0.185 -0.00748 -0.43 -0.447 -0.9386 1988615 ChemDiv2_007623 Cc1ccc(CCNC(=O)Cn2ncn3c4ccsc4cc3c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K12 compound treatment 0.186 -0.0075 -0.23 0.182 -0.0105 -0.61 -0.5913 -0.9125 1988616 ChemDiv2_007624 CCOC(=O)c1cc(C)n(Cc2ccccc2)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K13 compound treatment 0.197 0.0035 0.11 0.173 -0.0195 -1.13 -0.7196 -0.6366 1988617 ChemDiv2_007625 CCc1nn(CC(=O)NCCc2ccccc2)c(=O)c3cc4sccc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K14 compound treatment 0.191 -0.0025 -0.08 0.192 -4.84E-4 -0.03 -0.0741 -0.9061 1988618 ChemDiv2_007626 COc1ccc(CCNC(=O)Cn2cnc3n(ncc3c2=O)c4ccccc4)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K15 compound treatment 0.19 -0.0035 -0.11 0.19 -0.00248 -0.14 -0.1776 -0.99 1988619 ChemDiv2_007627 Cc1nn(CCCC(=O)NCCc2ccccc2)c(=O)c3cc4sccc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K16 compound treatment 0.187 -0.0065 -0.2 0.18 -0.0125 -0.72 -0.6512 -0.8703 1988620 ChemDiv2_007628 Clc1ccc(cc1)n2ncc3c(=O)n(CC=C)cnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K17 compound treatment 0.176 -0.0175 -0.54 0.179 -0.0135 -0.78 -0.9313 -0.9837 1988621 ChemDiv2_007629 CCN(Cc1ccccc1)C(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K18 compound treatment 0.181 -0.0125 -0.38 0.186 -0.00648 -0.37 -0.5366 -0.9999 1988622 ChemDiv2_007630 O=C(Cc1cccs1)Nc2ccc3nc4CCCCCn4c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K19 compound treatment 0.185 -0.0085 -0.26 0.187 -0.00548 -0.32 -0.4088 -0.9955 1988623 ChemDiv2_007631 CC1CCCCC1NC(=O)Cn2ncc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K20 compound treatment 0.178 -0.0155 -0.48 0.173 -0.0195 -1.13 -1.1328 -0.9269 1988624 ChemDiv2_007632 CN(CC(=O)N1CCCCC1)S(=O)(=O)c2c[nH]cn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K21 compound treatment 0.178 -0.0155 -0.48 0.185 -0.00748 -0.43 -0.6427 -0.9988 1988625 ChemDiv2_007633 OC(=O)C1CCN(CC1)C(=O)c2cc3sccc3n2Cc4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K22 compound treatment 0.188 -0.0055 -0.17 0.186 -0.00648 -0.37 -0.3844 -0.9355 1988626 ChemDiv2_007634 O=C(NCc1ccccn1)c2ccc3c(=O)n4CCCCCc4nc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K23 mock treatment 0.175 -0.0185 -0.57 0.174 -0.0185 -1.07 -1.1572 -0.9566 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 K24 mock treatment 0.189 -0.0045 -0.14 0.201 0.00852 0.49 0.25 0.4892 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L01 compound treatment 0.21 0.0165 0.51 0.193 5.16E-4 0.03 0.3799 0.7474 1988627 ChemDiv2_007635 O=C(NCCc1ccsc1)c2ccc3c(=O)n4CCCCCc4nc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L02 compound treatment 0.196 0.0025 0.08 0.188 -0.00448 -0.26 -0.1288 -0.4766 1988628 ChemDiv2_007636 O=C(Cn1ncc2c3ccccc3n(Cc4ccccc4)c2c1=O)N5CCCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L03 compound treatment 0.194 5.0E-4 0.02 0.195 0.00252 0.15 0.1136 0.7776 1988629 ChemDiv2_007637 O=C(Cn1cccc1C(=O)c2ccccc2)NCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L04 compound treatment 0.189 -0.0045 -0.14 0.195 0.00252 0.15 0.0049 0.0244 1988630 ChemDiv2_007638 CNC(=O)Cn1ncc2c3ccccc3n(Cc4ccccc4)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L05 compound treatment 0.199 0.0055 0.17 0.19 -0.00248 -0.14 0.0182 0.0819 1988631 ChemDiv2_007639 Cc1ccccc1C(=O)c2cccn2CC(=O)NCC3CCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L06 compound treatment 0.187 -0.0065 -0.2 0.183 -0.00948 -0.55 -0.5287 -0.9067 1988632 ChemDiv2_007640 CCN1CCCC1CNC(=O)Cn2ncc3c4ccccc4n(Cc5ccc(F)cc5)c3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L07 compound treatment 0.197 0.0035 0.11 0.195 0.00252 0.15 0.1789 0.9891 1988633 ChemDiv2_007641 CCOC(=O)c1ccc(NC(=O)C2CCN(CC2)c3nnc(s3)n4cccc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L08 compound treatment 0.182 -0.0115 -0.35 0.19 -0.00248 -0.14 -0.3515 -0.921 1988634 ChemDiv2_007642 COC(=O)c1ccccc1NC(=O)Cn2cc3CCCCc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L09 compound treatment 0.193 -5.0E-4 -0.02 0.192 -4.84E-4 -0.03 -0.0306 -0.9604 1988635 ChemDiv2_007643 CC(C)NC(=O)C1CCCN(C1)c2nnc(s2)n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L10 compound treatment 0.185 -0.0085 -0.26 0.18 -0.0125 -0.72 -0.6947 -0.9058 1988636 ChemDiv2_007644 O=C(Cn1cc2CCCCCc2n1)NCC3CCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L11 compound treatment 0.194 5.0E-4 0.02 0.192 -4.84E-4 -0.03 -0.0089 -0.2787 1988637 ChemDiv2_007645 O=C(NCCCN1CCCC1=O)c2ccc3nc(sc3c2)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L12 compound treatment 0.191 -0.0025 -0.08 0.191 -0.00148 -0.09 -0.115 -0.9985 1988638 ChemDiv2_007646 Cc1nn(CC(=O)NCCc2ccccc2)c(=O)c3cc4occc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L13 compound treatment 0.195 0.0015 0.05 0.192 -4.84E-4 -0.03 0.0129 0.2384 1988639 ChemDiv2_007647 COC(=O)c1ccccc1NC(=O)CN2C(=O)CSc3ncccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L14 compound treatment 0.19 -0.0035 -0.11 0.177 -0.0155 -0.89 -0.7085 -0.7865 1988640 ChemDiv2_007648 CCC(C(=O)N1CCCC1)n2nc(C)n3c4ccoc4cc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L15 compound treatment 0.18 -0.0135 -0.42 0.183 -0.00948 -0.55 -0.6809 -0.9907 1988641 ChemDiv2_007649 Cc1cc(NC(=O)CC(=O)Nc2ccc3nc4CCCCCn4c(=O)c3c2)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L16 compound treatment 0.203 0.0095 0.29 0.179 -0.0135 -0.78 -0.3441 -0.4137 1988642 ChemDiv2_007650 CC(NC(=O)CCCn1c(C)c2cnn(c3ccccc3)c(=O)c2c1C)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L17 compound treatment 0.181 -0.0125 -0.38 0.179 -0.0135 -0.78 -0.8225 -0.947 1988643 ChemDiv2_007651 Cc1oc(nc1CSc2nc3ccncc3[nH]2)c4cccc(C)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L18 compound treatment 0.176 -0.0175 -0.54 0.183 -0.00948 -0.55 -0.7679 -1.0 1988644 ChemDiv2_007652 Cc1n(Cc2ccc(C)cc2)c(C)c3c(=O)n(CC(=O)NCCCN4CCCCCC4)ncc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L19 compound treatment 0.183 -0.0105 -0.32 0.188 -0.00448 -0.26 -0.4115 -0.994 1988645 ChemDiv2_007653 CN(C(=O)Cn1c(SCc2cccc(F)c2)nc3ccncc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L20 compound treatment 0.179 -0.0145 -0.45 0.182 -0.0105 -0.61 -0.7435 -0.9887 1988646 ChemDiv2_007654 COC(=O)c1ccccc1NC(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L21 compound treatment 0.18 -0.0135 -0.42 0.172 -0.0205 -1.18 -1.1302 -0.9014 1988647 ChemDiv2_007655 Fc1ccc(Cn2c(SCc3ccc(cc3)C(=O)NCc4ccccn4)nc5ccncc25)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L22 compound treatment 0.188 -0.0055 -0.17 0.192 -4.84E-4 -0.03 -0.1394 -0.8129 1988648 ChemDiv2_007656 CC(NC(=O)CCc1c(C)nc2n(nc(C)c2c1C)c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L23 mock treatment 0.188 -0.0055 -0.17 0.18 -0.0125 -0.72 -0.6295 -0.8499 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 L24 mock treatment 0.187 -0.0065 -0.2 0.206 0.0135 0.78 0.4107 0.5096 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M01 compound treatment 0.218 0.0245 0.75 0.187 -0.00548 -0.32 0.3088 0.3778 1988649 ChemDiv2_007657 COC(=O)c1cc2sccc2n1CC(=O)Nc3ccc(OC)c(OC)c3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M02 compound treatment 0.19 -0.0035 -0.11 0.188 -0.00448 -0.26 -0.2592 -0.9243 1988650 ChemDiv2_007658 CC1CCCCN1c2nnc(NC(=O)Cn3c(=O)oc4ccccc34)s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M03 compound treatment 0.19 -0.0035 -0.11 0.186 -0.00648 -0.37 -0.3409 -0.8749 1988651 ChemDiv2_007659 CCC(C(=O)NC1CCCC1)n2c(cc3ccsc23)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M04 compound treatment 0.187 -0.0065 -0.2 0.19 -0.00248 -0.14 -0.2428 -0.9868 1988652 ChemDiv2_007660 O=C(Cn1c2ccccc2c3cn[nH]c(=O)c13)NCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M05 compound treatment 0.178 -0.0155 -0.48 0.181 -0.0115 -0.66 -0.8061 -0.9869 1988653 ChemDiv2_007661 CC1CCCCC1NC(=O)c2ccc(CSc3nc4cnccc4[nH]3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M06 compound treatment 0.193 -5.0E-4 -0.02 0.186 -0.00648 -0.37 -0.2757 -0.7355 1988654 ChemDiv2_007662 CC1CC(C)CN(CCCNC(=O)Cn2ncn3cccc3c2=O)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M07 compound treatment 0.185 -0.0085 -0.26 0.184 -0.00848 -0.49 -0.5313 -0.9567 1988655 ChemDiv2_007663 CCOc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)NC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M08 compound treatment 0.166 -0.0275 -0.85 0.173 -0.0195 -1.13 -1.3938 -0.9901 1988656 ChemDiv2_007664 CCOc1cc2sc(nc2cc1Br)N3CCC(CC3)C(=O)NCCCN4CCN(C)CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M09 compound treatment 0.186 -0.0075 -0.23 0.19 -0.00248 -0.14 -0.2645 -0.9739 1988657 ChemDiv2_007665 CCN1CCCC1CNC(=O)C2=CCN(CC2)S(=O)(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M10 compound treatment 0.182 -0.0115 -0.35 0.185 -0.00748 -0.43 -0.5557 -0.995 1988658 ChemDiv2_007666 Cc1cc(c2ccco2)n(CC(=O)NCCCc3ccccc3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M11 compound treatment 0.185 -0.0085 -0.26 0.189 -0.00348 -0.2 -0.3271 -0.9916 1988659 ChemDiv2_007667 CCC(C(=O)N1CCc2ccccc2C1)n3nc(C)n4c5ccsc5cc4c3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M12 compound treatment 0.191 -0.0025 -0.08 0.192 -4.84E-4 -0.03 -0.0741 -0.9061 1988660 ChemDiv2_007668 CC(C)(C)C1CCc2nc3ccc(cc3c(C(=O)O)c2C1)S(=O)(=O)N4CCC(CC4)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M13 compound treatment 0.191 -0.0025 -0.08 0.17 -0.0225 -1.3 -0.9727 -0.7477 1988661 ChemDiv2_007669 CCc1nn(CC(=O)NC(C)c2ccc3OCCOc3c2)c(=O)c4cc5sccc5n14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M14 compound treatment 0.185 -0.0085 -0.26 0.185 -0.00748 -0.43 -0.4905 -0.971 1679057 ChemDiv2_007670 O=c1n(Cc2ccccc2)cnc3n(ncc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M15 compound treatment 0.182 -0.0115 -0.35 0.184 -0.00848 -0.49 -0.5966 -0.9872 1988662 ChemDiv2_007671 Cc1nn(CCCC(=O)NCC2CCCO2)c(=O)c3cc4sccc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M16 compound treatment 0.189 -0.0045 -0.14 0.184 -0.00848 -0.49 -0.4444 -0.8727 1988663 ChemDiv2_007672 Cc1cc(NC(=O)Cn2cnc3n(ncc3c2=O)c4ccc(Cl)cc4)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M17 compound treatment 0.185 -0.0085 -0.26 0.18 -0.0125 -0.72 -0.6947 -0.9058 1988664 ChemDiv2_007673 CCN1CCCC1CNC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M18 compound treatment 0.193 -5.0E-4 -0.02 0.182 -0.0105 -0.61 -0.4391 -0.7248 1988665 ChemDiv2_007674 O=C(CCS(=O)(=O)c1ccccc1)Nc2ccc3nc4CCCCCn4c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M19 compound treatment 0.183 -0.0105 -0.32 0.192 -4.84E-4 -0.03 -0.2481 -0.7654 1988666 ChemDiv2_007675 CCOc1ccc(CCNC(=O)Cn2ncc3ccccc23)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M20 compound treatment 0.184 -0.0095 -0.29 0.184 -0.00848 -0.49 -0.5531 -0.9695 1988667 ChemDiv2_007676 COc1ccc(cc1)c2noc(n2)N(C)CC(=O)Nc3cccc(C)n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M21 compound treatment 0.185 -0.0085 -0.26 0.182 -0.0105 -0.61 -0.613 -0.9295 1988668 ChemDiv2_007677 CCn1c(cc2occc12)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M22 compound treatment 0.181 -0.0125 -0.38 0.191 -0.00148 -0.09 -0.3324 -0.844 1988669 ChemDiv2_007678 O=C(NCc1ccc2OCOc2c1)c3ccc4c(=O)n5CCCCCc5nc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M23 mock treatment 0.175 -0.0185 -0.57 0.183 -0.00948 -0.55 -0.7897 -0.9998 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 M24 mock treatment 0.18 -0.0135 -0.42 0.201 0.00852 0.49 0.0542 0.0843 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N01 compound treatment 0.202 0.0085 0.26 0.181 -0.0115 -0.66 -0.2842 -0.3986 1988670 ChemDiv2_007679 O=C(NCCCN1CCCC1)c2cc3CSc4ccccc4-c3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N02 compound treatment 0.188 -0.0055 -0.17 0.194 0.00152 0.09 -0.0577 -0.3029 1988671 ChemDiv2_007680 O=C(Cn1ncc2c3ccccc3n(Cc4ccccc4)c2c1=O)NC5CCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N03 compound treatment 0.188 -0.0055 -0.17 0.197 0.00452 0.26 0.0648 0.2086 1988672 ChemDiv2_007681 CCN1CCCC1CNC(=O)Cn2cccc2C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N04 compound treatment 0.185 -0.0085 -0.26 0.183 -0.00948 -0.55 -0.5722 -0.9427 1988673 ChemDiv2_007682 Cc1ccccc1Cn2c3ccccc3c4cnn(CC(=O)NCC5CCCO5)c(=O)c24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N05 compound treatment 0.201 0.0075 0.23 0.177 -0.0155 -0.89 -0.4693 -0.5081 1988674 ChemDiv2_007683 CC1CCCC(NC(=O)Cn2cccc2C(=O)c3ccccc3C)C1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N06 compound treatment 0.198 0.0045 0.14 0.184 -0.00848 -0.49 -0.2486 -0.4883 1988675 ChemDiv2_007684 CC1CCCCN1CCCNC(=O)Cn2ncc3c4ccccc4n(Cc5ccc(F)cc5)c3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N07 compound treatment 0.188 -0.0055 -0.17 0.187 -0.00548 -0.32 -0.3436 -0.9568 1988676 ChemDiv2_007685 O=C(NC1CC1)C2CCN(CC2)c3nnc(s3)n4cccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N08 compound treatment 0.191 -0.0025 -0.08 0.18 -0.0125 -0.72 -0.5642 -0.7781 1988677 ChemDiv2_007686 CCOC(=O)c1ccc(NC(=O)Cn2cc3CCCCc3n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N09 compound treatment 0.194 5.0E-4 0.02 0.19 -0.00248 -0.14 -0.0906 -0.6277 1988678 ChemDiv2_007687 O=C(NCc1ccccc1)c2ccc3nc(sc3c2)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N10 compound treatment 0.19 -0.0035 -0.11 0.188 -0.00448 -0.26 -0.2592 -0.9243 1988679 ChemDiv2_007688 O=C(Cn1cc2CCCCCc2n1)NCCCN3CCCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N11 compound treatment 0.187 -0.0065 -0.2 0.182 -0.0105 -0.61 -0.5695 -0.8931 1988680 ChemDiv2_007689 Cc1ccc(NC(=O)c2ccc3nc(sc3c2)N4CCOCC4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N12 compound treatment 0.182 -0.0115 -0.35 0.187 -0.00548 -0.32 -0.4741 -0.9985 1988681 ChemDiv2_007690 CCc1nn(CC(=O)N(C)Cc2ccccc2)c(=O)c3cc4occc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N13 compound treatment 0.189 -0.0045 -0.14 0.191 -0.00148 -0.09 -0.1585 -0.9735 1988682 ChemDiv2_007691 CNC(=O)CN1C(=O)CSc2ncccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N14 compound treatment 0.185 -0.0085 -0.26 0.187 -0.00548 -0.32 -0.4088 -0.9955 1988683 ChemDiv2_007692 Cc1oc(nc1Cn2ncn3c(cc4ccccc43)c2=O)c5cccc(Cl)c5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N15 compound treatment 0.193 -5.0E-4 -0.02 0.183 -0.00948 -0.55 -0.3982 -0.7267 1988684 ChemDiv2_007693 COc1ccc(Cl)cc1NC(=O)CC(=O)Nc2ccc3nc4CCCCCn4c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N16 compound treatment 0.2 0.0065 0.2 0.187 -0.00548 -0.32 -0.0826 -0.2206 1988685 ChemDiv2_007694 Cc1n(CCCC(=O)NC2CC2)c(C)c3c(=O)n(ncc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N17 compound treatment 0.179 -0.0145 -0.45 0.188 -0.00448 -0.26 -0.4985 -0.9666 1988686 ChemDiv2_007695 CCN(C(=O)CSc1nc2ccncc2[nH]1)c3cccc(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N18 compound treatment 0.19 -0.0035 -0.11 0.182 -0.0105 -0.61 -0.5043 -0.8199 1988687 ChemDiv2_007696 CC(NC(=O)Cn1ncc2c(C)n(Cc3ccc(C)cc3)c(C)c2c1=O)c4ccc5OCCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N19 compound treatment 0.173 -0.0205 -0.63 0.167 -0.0255 -1.47 -1.4866 -0.9284 1988688 ChemDiv2_007697 CCC(C(=O)Nc1ccccc1OC)n2c(SCc3cccc(F)c3)nc4ccncc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N20 compound treatment 0.181 -0.0125 -0.38 0.186 -0.00648 -0.37 -0.5366 -0.9999 1988689 ChemDiv2_007698 CCCCN(C)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N21 compound treatment 0.183 -0.0105 -0.32 0.186 -0.00648 -0.37 -0.4932 -0.9973 1988690 ChemDiv2_007699 Cn1c2ccccc2c3cnn(CC(=O)N4CCc5ccccc45)c(=O)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N22 compound treatment 0.191 -0.0025 -0.08 0.18 -0.0125 -0.72 -0.5642 -0.7781 1988691 ChemDiv2_007700 Cc1cc(C)c2c(nn3c(C)c(CCC(=O)NCC4CCCO4)c(C)nc23)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N23 mock treatment 0.174 -0.0195 -0.6 0.184 -0.00848 -0.49 -0.7706 -0.995 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 N24 mock treatment 0.197 0.0035 0.11 0.198 0.00552 0.32 0.3014 0.8962 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O01 compound treatment 0.208 0.0145 0.45 0.202 0.00952 0.55 0.704 0.9946 1988692 ChemDiv2_007701 COC(=O)c1cc2sccc2n1CC(=O)N3CCCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O02 compound treatment 0.191 -0.0025 -0.08 0.191 -0.00148 -0.09 -0.115 -0.9985 1988693 ChemDiv2_007702 Cn1c(cc2sccc12)C(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O03 compound treatment 0.19 -0.0035 -0.11 0.198 0.00552 0.32 0.1492 0.4436 1988694 ChemDiv2_007703 Cn1c(cc2sccc12)C(=O)N3CCCC(C3)C(=O)NCCc4ccc(cc4)S(=O)(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O04 compound treatment 0.192 -0.0015 -0.05 0.193 5.16E-4 0.03 -0.0115 -0.2101 1988695 ChemDiv2_007704 CCC(C)NC(=O)C1CCN(CC1)C(=O)c2sccc2n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O05 compound treatment 0.173 -0.0205 -0.63 0.168 -0.0245 -1.41 -1.4458 -0.9338 1988696 ChemDiv2_007705 O=C(NCc1cccs1)c2ccc(CSc3nc4cnccc4[nH]3)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O06 compound treatment 0.196 0.0025 0.08 0.187 -0.00548 -0.32 -0.1696 -0.5204 1988697 ChemDiv2_007706 CC(C(=O)NCCCN1CC(C)CC(C)C1)n2nc(C)c3sc4ccccc4c3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O07 compound treatment 0.206 0.0125 0.38 0.188 -0.00448 -0.26 0.0887 0.1914 1988698 ChemDiv2_007707 CCOc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)NCCc4ccc(OC)cc4OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O08 compound treatment 0.189 -0.0045 -0.14 0.194 0.00152 0.09 -0.0359 -0.2194 1988699 ChemDiv2_007708 Fc1ccccc1Cn2ncn3c(cc4ccccc43)c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O09 compound treatment 0.204 0.0105 0.32 0.193 5.16E-4 0.03 0.2494 0.7691 1988700 ChemDiv2_007709 CC(C)N(Cc1ccccc1)C(=O)C2=CCN(CC2)S(=O)(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O10 compound treatment 0.195 0.0015 0.05 0.186 -0.00648 -0.37 -0.2322 -0.6154 1988701 ChemDiv2_007710 Cc1cc(c2ccco2)n(CC(=O)NCc3ccccc3)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O11 compound treatment 0.193 -5.0E-4 -0.02 0.191 -0.00148 -0.09 -0.0715 -0.8209 1988702 ChemDiv2_007711 CC(C)NC(=O)C(C)n1nc(C)n2c3ccsc3cc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O12 compound treatment 0.191 -0.0025 -0.08 0.187 -0.00548 -0.32 -0.2783 -0.854 1988703 ChemDiv2_007712 O=C(Cn1cnc2n(ncc2c1=O)c3ccccc3)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O13 compound treatment 0.207 0.0135 0.42 0.173 -0.0195 -1.13 -0.5022 -0.4187 1988704 ChemDiv2_007713 CCc1nn(CC(=O)N2CCCCCC2)c(=O)c3cc4sccc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O14 compound treatment 0.197 0.0035 0.11 0.191 -0.00148 -0.09 0.0155 0.1127 1988705 ChemDiv2_007714 CC(c1ccccc1)n2cnc3n(ncc3c2=O)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O15 compound treatment 0.186 -0.0075 -0.23 0.188 -0.00448 -0.26 -0.3462 -0.9983 1988706 ChemDiv2_007715 CCN1CCCC1CNC(=O)CCCn2nc(C)n3c4ccsc4cc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O16 compound treatment 0.203 0.0095 0.29 0.19 -0.00248 -0.14 0.1051 0.323 1988707 ChemDiv2_007716 CCOC(=O)C(CC)n1cnc2n(ncc2c1=O)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O17 compound treatment 0.192 -0.0015 -0.05 0.191 -0.00148 -0.09 -0.0932 -0.9578 1988708 ChemDiv2_007717 Cc1onc(c1C(=O)Nc2nnc(s2)N3CCCCCC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O18 compound treatment 0.188 -0.0055 -0.17 0.194 0.00152 0.09 -0.0577 -0.3029 1988709 ChemDiv2_007718 COCC(=O)Nc1ccc2nc3CCCCCn3c(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O19 compound treatment 0.189 -0.0045 -0.14 0.188 -0.00448 -0.26 -0.281 -0.9569 1988710 ChemDiv2_007719 CCOC(=O)C1CCN(CC1)C(=O)Cn2ncc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O20 compound treatment 0.191 -0.0025 -0.08 0.189 -0.00348 -0.2 -0.1967 -0.9129 1988711 ChemDiv2_007720 COc1ccc(cc1)c2noc(n2)N(C)CC(=O)NCCC3=CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O21 compound treatment 0.181 -0.0125 -0.38 0.199 0.00652 0.38 -0.0057 -0.0106 1988712 ChemDiv2_007721 CCc1nn(CC(=O)NCc2ccc(OC)c(OC)c2)c(=O)c3cc4occc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O22 compound treatment 0.189 -0.0045 -0.14 0.192 -4.84E-4 -0.03 -0.1176 -0.8331 1988713 ChemDiv2_007722 CCN(C(=O)c1ccc2c(=O)n3CCCCCc3nc2c1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O23 mock treatment 0.183 -0.0105 -0.32 0.189 -0.00348 -0.2 -0.3706 -0.9741 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 O24 mock treatment 0.205 0.0115 0.35 0.206 0.0135 0.78 0.8021 0.9359 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P01 compound treatment 0.251 0.0575 1.77 0.23 0.0375 2.17 2.7827 0.9949 1988714 ChemDiv2_007723 CN(CC(=O)NCc1ccc2OCOc2c1)S(=O)(=O)c3ccc4nc(C)sc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P02 compound treatment 0.227 0.0335 1.03 0.19 -0.00248 -0.14 0.6271 0.6028 1988715 ChemDiv2_007724 Fc1ccc(NC(=O)Cn2ncc3c4ccccc4n(Cc5ccccc5)c3c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P03 compound treatment 0.218 0.0245 0.75 0.197 0.00452 0.26 0.7172 0.8995 1988716 ChemDiv2_007725 CNC(=O)Cn1cccc1C(=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P04 compound treatment 0.214 0.0205 0.63 0.191 -0.00148 -0.09 0.3852 0.6054 1988717 ChemDiv2_007726 CN1CCN(CCNC(=O)Cn2ncc3c4ccccc4n(Cc5ccccc5C)c3c2=O)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P05 compound treatment 0.231 0.0375 1.15 0.226 0.0335 1.94 2.1844 0.9694 1988718 ChemDiv2_007727 CC(C(=O)NCc1ccccn1)n2cccc2C(=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P06 compound treatment 0.244 0.0505 1.55 0.203 0.0105 0.61 1.5277 0.9161 1988719 ChemDiv2_007728 CN(Cc1ccccc1)C(=O)Cn2ncc3c4ccccc4n(Cc5ccccc5F)c3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P07 compound treatment 0.21 0.0165 0.51 0.197 0.00452 0.26 0.5433 0.9522 1988720 ChemDiv2_007729 O=C(NCCc1ccccc1)C2CCN(CC2)c3nnc(s3)n4cccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P08 compound treatment 0.219 0.0255 0.78 0.198 0.00552 0.32 0.7798 0.9213 1988721 ChemDiv2_007730 O=C(Cn1cc2CCCCc2n1)NCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P09 compound treatment 0.206 0.0125 0.38 0.212 0.0195 1.13 1.0689 0.8975 1988722 ChemDiv2_007731 CN(Cc1ccccc1)C(=O)c2ccc3nc(sc3c2)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P10 compound treatment 0.193 -5.0E-4 -0.02 0.214 0.0215 1.24 0.8679 0.6983 1988723 ChemDiv2_007732 CC1CCCCC1NC(=O)Cn2cc3CCCCCc3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P11 compound treatment 0.197 0.0035 0.11 0.2 0.00752 0.43 0.3831 0.8565 1988724 ChemDiv2_007733 CCOC(=O)N1CCC(CC1)NC(=O)c2sc(nc2C)n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P12 compound treatment 0.199 0.0055 0.17 0.205 0.0125 0.72 0.6308 0.8496 1988725 ChemDiv2_007734 CCc1nn(CC(=O)N2CCN(CC2)c3cc(Cl)ccc3C)c(=O)c4cc5occc5n14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P13 compound treatment 0.198 0.0045 0.14 0.217 0.0245 1.42 1.0992 0.7725 1988726 ChemDiv2_007735 CCN1CCN(Cc2ccc(NC(=O)CN3C(=O)CSc4ncccc34)cc2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P14 compound treatment 0.211 0.0175 0.54 0.173 -0.0195 -1.13 -0.4152 -0.3328 1988727 ChemDiv2_007736 CNC(=O)c1cc2oc3ccccc3c2n1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P15 compound treatment 0.231 0.0375 1.15 0.221 0.0285 1.65 1.9802 0.9848 1988728 ChemDiv2_007737 O=C(CC(=O)N1CCCCCC1)Nc2ccc3nc4CCCCCn4c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P16 compound treatment 0.211 0.0175 0.54 0.22 0.0275 1.59 1.5044 0.8965 1988729 ChemDiv2_007738 Cc1n(CCCC(=O)NCC2CCCO2)c(C)c3c(=O)n(ncc13)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P17 compound treatment 0.191 -0.0025 -0.08 0.191 -0.00148 -0.09 -0.115 -0.9985 1988730 ChemDiv2_007739 CCC(Sc1nc2ccncc2[nH]1)C(=O)Nc3ccccc3F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P18 compound treatment 0.196 0.0025 0.08 0.181 -0.0115 -0.66 -0.4147 -0.621 1988731 ChemDiv2_007740 Cc1n(Cc2ccc(F)cc2)c(C)c3c(=O)n(CC(=O)N4CCc5ccccc45)ncc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P19 compound treatment 0.189 -0.0045 -0.14 0.197 0.00452 0.26 0.0866 0.2932 1988732 ChemDiv2_007741 CCC(C(=O)NC1CCCC1)n2c(SCc3cccc(F)c3)nc4ccncc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P20 compound treatment 0.199 0.0055 0.17 0.208 0.0155 0.9 0.7533 0.826 1988733 ChemDiv2_007742 CCN(CC)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P21 compound treatment 0.197 0.0035 0.11 0.197 0.00452 0.26 0.2606 0.9234 1988734 ChemDiv2_007743 CCCCN(CC)C(=O)Cn1ncc2c3ccccc3n(C)c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P22 compound treatment 0.195 0.0015 0.05 0.21 0.0175 1.01 0.748 0.7386 1988735 ChemDiv2_007744 Cc1cc(C)c2c(nn3c(C)c(CCC(=O)Nc4ccc5OCOc5c4)c(C)nc23)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P23 mock treatment 0.184 -0.0095 -0.29 0.218 0.0255 1.47 0.8355 0.5561 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1390 P24 mock treatment 0.209 0.0155 0.48 0.218 0.0255 1.47 1.3792 0.8904 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A01 compound treatment 0.237 0.0467 1.44 0.233 0.0435 2.52 2.7946 0.9647 1988736 ChemDiv2_007745 CC(C(=O)Nc1cccc(Cl)c1)n2cccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A02 compound treatment 0.282 0.0917 2.82 0.237 0.0475 2.75 3.9366 0.9999 1988737 ChemDiv2_007746 CC(C(=O)N1CCC(C)CC1)n2c3ccccc3c4nc(=O)cc(C)n24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A03 compound treatment 0.212 0.0217 0.67 0.222 0.0325 1.88 1.8017 0.903 1988738 ChemDiv2_007747 CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A04 compound treatment 0.237 0.0467 1.44 0.213 0.0235 1.36 1.9777 0.9996 1988739 ChemDiv2_007748 COc1cc(NC(=O)CSCc2cnn(c2n3cccc3)c4ccccc4)cc(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A05 compound treatment 0.225 0.0347 1.07 0.22 0.0305 1.76 2.0027 0.9711 1988740 ChemDiv2_007749 NC(=O)c1nc(nc2n(c3ccccc3)c(=O)[nH]c12)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A06 compound treatment 0.206 0.0157 0.48 0.226 0.0365 2.11 1.8345 0.8471 1988741 ChemDiv2_007750 O=C(NCCc1c[nH]c2ccccc12)C3CCN(CC3)c4nnc(s4)N5CCCC5=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A07 compound treatment 0.227 0.0367 1.13 0.225 0.0355 2.05 2.2504 0.9603 1988742 ChemDiv2_007751 Cc1nn(c2ccc(C)cc2)c3nc(C)c(CCC(=O)NCc4ccc5OCOc5c4)c(C)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A08 compound treatment 0.218 0.0277 0.85 0.213 0.0235 1.36 1.5646 0.9747 1988743 ChemDiv2_007752 CCOC(=O)N1CCN(CC1)S(=O)(=O)c2cc(Br)cnc2N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A09 compound treatment 0.131 -0.0593 -1.82 0.143 -0.0465 -2.68 -3.1864 -0.9823 1988744 ChemDiv2_007753 Cc1ccc(NC(=O)Cn2c(=O)oc3cc(ccc23)S(=O)(=O)N4CCCC4)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A10 compound treatment 0.146 -0.0443 -1.36 0.172 -0.0175 -1.01 -1.6757 -0.989 1988745 ChemDiv2_007754 Clc1cccc(c1)N2CCN(CCCNC(=O)c3nc(no3)c4ccncc4)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A11 compound treatment 0.24 0.0497 1.53 0.221 0.0315 1.82 2.3697 0.9962 1988746 ChemDiv2_007755 OCCN(C(=O)c1ccc2snnc2c1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A12 compound treatment 0.123 -0.0673 -2.07 0.127 -0.0625 -3.61 -4.0138 -0.9652 1988747 ChemDiv2_007756 Oc1ccc(Cl)cc1N2C(SCC2=O)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A13 compound treatment 0.219 0.0287 0.88 0.216 0.0265 1.53 1.7088 0.9657 1988748 ChemDiv2_007757 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc3snnc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A14 compound treatment 0.193 0.00272 0.08 0.221 0.0315 1.82 1.3476 0.7388 1988749 ChemDiv2_007758 CCOc1cc2[nH]c(=O)n(CCCN3CCCC3=O)c(=O)c2cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A15 compound treatment 0.216 0.0257 0.79 0.195 0.00555 0.32 0.7859 0.9209 1988750 ChemDiv2_007759 Cc1ccc2[nH]c3c(=O)n(CCCN4CCCC4)cnc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A16 compound treatment 0.233 0.0427 1.31 0.227 0.0375 2.17 2.4626 0.9712 1988751 ChemDiv2_007760 O=C(NC1CCCCC1)c2ccc3c(=O)n(CC4CCCO4)c(=O)[nH]c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A17 compound treatment 0.198 0.00772 0.24 0.171 -0.0185 -1.07 -0.5857 -0.5365 1988752 ChemDiv2_007761 C=CCn1c(NCc2cccs2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A18 compound treatment 0.224 0.0337 1.04 0.216 0.0265 1.53 1.8176 0.9819 1988753 ChemDiv2_007762 CCOc1ccccc1NC(=O)c2cc3c(CO)cnc(C)c3oc2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A19 compound treatment 0.228 0.0377 1.16 0.218 0.0285 1.65 1.9862 0.9852 1988754 ChemDiv2_007763 COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc(c(OC)c3)n4cnnn4)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A20 compound treatment 0.214 0.0237 0.73 0.195 0.00555 0.32 0.7424 0.9318 1988755 ChemDiv2_007764 Cc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c4ccccc43)c(C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A21 compound treatment 0.179 -0.0113 -0.35 0.212 0.0225 1.3 0.6756 0.5013 1988756 ChemDiv2_007765 Cc1cc(=O)nc2c3ccccc3n(CC(=O)N4CCc5ccccc45)n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A22 compound treatment 0.217 0.0267 0.82 0.238 0.0485 2.8 2.5639 0.8774 1988757 ChemDiv2_007766 COc1ccccc1NC(=O)CSc2nc3ccccc3c4nc5ccccc5n24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A23 mock treatment 0.192 0.00172 0.05 0.218 0.0285 1.65 1.2034 0.7294 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 A24 mock treatment 0.216 0.0257 0.79 0.204 0.0145 0.84 1.1535 0.9995 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B01 compound treatment 0.277 0.0867 2.67 0.253 0.0635 3.67 4.4813 0.9877 1988758 ChemDiv2_007767 ClCCC1=Nc2ccccc2S(=O)(=O)N1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B02 compound treatment 0.222 0.0317 0.98 0.192 0.00255 0.15 0.7939 0.8047 1988759 ChemDiv2_007768 CC1CCCCN1C(=O)CSc2nc3cc4OCOc4cc3c(=O)n2Cc5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B03 compound treatment 0.197 0.00672 0.21 0.194 0.00455 0.26 0.3319 0.9929 1988760 ChemDiv2_007769 COc1cccc(NC(=O)CSc2nc3c4ccccc4sc3c(=O)n2CCCN5CCOCC5)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B04 compound treatment 0.224 0.0337 1.04 0.205 0.0155 0.9 1.3683 0.9974 1988761 ChemDiv2_007770 CCCCn1c(SC(CC)C(=O)Nc2ccc3OCOc3c2)nc4ccc(cc4c1=O)N5CCOCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B05 compound treatment 0.189 -0.00128 -0.04 0.186 -0.00345 -0.2 -0.1688 -0.8308 1988762 ChemDiv2_007771 CSc1nc2c3ccccc3sc2c(=O)n1CC4CCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B06 compound treatment 0.204 0.0137 0.42 0.2 0.0105 0.61 0.7292 0.9839 1988763 ChemDiv2_007772 CCOC(=O)c1sc(=S)n(c1N)c2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B07 compound treatment 0.225 0.0347 1.07 0.227 0.0375 2.17 2.2886 0.9467 1623219 ChemDiv2_007773 CCOC(=O)CSc1nc2ccccc2c(=O)n1Cc3ccccc3OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B08 compound treatment 0.194 0.00372 0.11 0.194 0.00455 0.26 0.2666 0.9306 1719596 ChemDiv2_007774 CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2c4ccccc4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B09 compound treatment 0.198 0.00772 0.24 0.19 5.48E-4 0.03 0.1903 0.7944 1666476 ChemDiv2_007775 O=C(CSc1nc2ccccc2c(=O)n1CCc3ccccc3)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B10 compound treatment 0.202 0.0117 0.36 0.194 0.00455 0.26 0.4406 0.9879 1375395 ChemDiv2_007776 CCCCn1c(SCC(=O)Nc2nccs2)nc3ccsc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B11 compound treatment 0.194 0.00372 0.11 0.2 0.0105 0.61 0.5117 0.8254 1467112 ChemDiv2_007777 COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc4ccc5OCOc5c4)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B12 compound treatment 0.221 0.0307 0.94 0.213 0.0235 1.36 1.6298 0.9841 1316321 ChemDiv2_007778 CCCCn1c(SCC(=O)NCc2ccc(C)cc2)nc3ccsc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B13 compound treatment 0.193 0.00272 0.08 0.188 -0.00145 -0.08 -2.0E-4 -0.0014 1499225 ChemDiv2_007779 CC(=O)NCCn1c(SCc2ccccc2Cl)nc3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B14 compound treatment 0.205 0.0147 0.45 0.209 0.0195 1.13 1.1185 0.9195 1988764 ChemDiv2_007780 Fc1ccc(cc1)C(=O)CSc2nc3ccsc3c(=O)n2CCCC(=O)NCc4ccc5OCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B15 compound treatment 0.271 0.0807 2.48 0.277 0.0875 5.06 5.331 0.9464 1590146 ChemDiv2_007781 CCN(CCCn1c(SCC#N)nc2ccccc2c1=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B16 compound treatment 0.229 0.0387 1.19 0.221 0.0315 1.82 2.1305 0.9787 1988765 ChemDiv2_007782 CCC(Sc1nc2ccsc2c(=O)n1Cc3ccc(cc3)C(=O)O)C(=O)Nc4cccc(OC)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B17 compound treatment 0.192 0.00172 0.05 0.199 0.00955 0.55 0.4274 0.7713 1497057 ChemDiv2_007783 CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1C3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B18 compound treatment 0.189 -0.00128 -0.04 0.194 0.00455 0.26 0.1579 0.5944 1988766 ChemDiv2_007784 CN(C)C(=O)c1sc2n(CC(=O)N(C)c3ccccc3)c(=O)n(c4ccccc4)c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B19 compound treatment 0.204 0.0137 0.42 0.221 0.0315 1.82 1.5868 0.8484 1204209 ChemDiv2_007785 O=C(CCCn1c(SCC#N)nc2ccccc2c1=O)NCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B20 compound treatment 0.196 0.00572 0.18 0.189 -4.52E-4 -0.03 0.1059 0.5957 1561033 ChemDiv2_007786 COc1cc(OC)cc(c1)c2n[nH]c(N)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B21 compound treatment 0.193 0.00272 0.08 0.194 0.00455 0.26 0.2449 0.8883 1395047 ChemDiv2_007787 O=C(CSc1nc2ccccc2c(=O)n1CC3CCC(CC3)C(=O)NCc4ccccc4)Nc5nccs5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B22 compound treatment 0.185 -0.00528 -0.16 0.173 -0.0165 -0.95 -0.7868 -0.8161 1988767 ChemDiv2_007788 C(NC1CCCC1)c2c[nH]c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B23 mock treatment 0.19 -2.81E-4 -0.01 0.184 -0.00545 -0.31 -0.2288 -0.7263 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 B24 mock treatment 0.196 0.00572 0.18 0.201 0.0115 0.67 0.596 0.864 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C01 compound treatment 0.197 0.00672 0.21 0.221 0.0315 1.82 1.4346 0.7823 1988768 ChemDiv2_007789 CC(C(=O)N1CCc2ccccc12)n3cccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C02 compound treatment 0.185 -0.00528 -0.16 0.181 -0.00845 -0.49 -0.46 -0.8942 1988769 ChemDiv2_007790 CC(C)NC(=O)C(C)n1c2ccccc2c3nc(=O)cc(C)n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C03 compound treatment 0.186 -0.00428 -0.13 0.185 -0.00445 -0.26 -0.2749 -0.9517 1988770 ChemDiv2_007791 Cc1nc2ccc(cc2s1)S(=O)(=O)NCC(=O)NC3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C04 compound treatment 0.183 -0.00728 -0.22 0.172 -0.0175 -1.01 -0.8711 -0.8436 1988771 ChemDiv2_007792 O=C(CSCc1cnn(c1n2cccc2)c3ccccc3)NCC4CCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C05 compound treatment 0.184 -0.00628 -0.19 0.18 -0.00945 -0.55 -0.5226 -0.9025 1988772 ChemDiv2_007793 NC(=O)c1nc(nc2n(c3ccccc3)c(=O)[nH]c12)C4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C06 compound treatment 0.179 -0.0113 -0.35 0.176 -0.0135 -0.78 -0.7947 -0.934 1988773 ChemDiv2_007794 CCOC(=O)N1CCN(CC1)C(=O)C(CC)n2nc(C)c3sc4ccccc4c3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C07 compound treatment 0.18 -0.0103 -0.32 0.177 -0.0125 -0.72 -0.7321 -0.9319 1988774 ChemDiv2_007795 Cc1nn(c2ccc(C)cc2)c3nc(C)c(CCC(=O)N4CCCC4)c(C)c13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C08 compound treatment 0.182 -0.00828 -0.25 0.183 -0.00645 -0.37 -0.4436 -0.9828 1988775 ChemDiv2_007796 O=c1cc([nH]c(=O)n1C2CCCCC2)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C09 compound treatment 0.181 -0.00928 -0.29 0.183 -0.00645 -0.37 -0.4653 -0.9913 1988776 ChemDiv2_007797 CS(=O)(=O)NCc1cn2ccsc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C10 compound treatment 0.184 -0.00628 -0.19 0.178 -0.0115 -0.66 -0.6043 -0.877 1988777 ChemDiv2_007798 CCCCC1NC(CS1)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C11 compound treatment 0.181 -0.00928 -0.29 0.183 -0.00645 -0.37 -0.4653 -0.9913 1988778 ChemDiv2_007799 CC(C)N(C(C)C)C(=O)c1ccc2snnc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C12 compound treatment 0.186 -0.00428 -0.13 0.183 -0.00645 -0.37 -0.3566 -0.9023 1988779 ChemDiv2_007800 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc3nc(c4cccs4)c(nc3c2)c5cccs5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C13 compound treatment 0.183 -0.00728 -0.22 0.174 -0.0155 -0.89 -0.7894 -0.8579 1988780 ChemDiv2_007801 O=C(NCCCN1CCCC1=O)c2ccc3snnc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C14 compound treatment 0.185 -0.00528 -0.16 0.182 -0.00745 -0.43 -0.4192 -0.9112 1087114 ChemDiv2_007802 O=c1[nH]c2ccccc2c(=O)n1C3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C15 compound treatment 0.177 -0.0133 -0.41 0.179 -0.0105 -0.6 -0.7157 -0.9819 1988781 ChemDiv2_007803 CN(CCCn1cnc2c3cc(C)ccc3[nH]c2c1=O)C4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C16 compound treatment 0.173 -0.0173 -0.53 0.179 -0.0105 -0.6 -0.8027 -0.998 1988782 ChemDiv2_007804 CC1CCCC(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=O)[nH]c3c2)C1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C17 compound treatment 0.183 -0.00728 -0.22 0.178 -0.0115 -0.66 -0.6261 -0.8965 1988783 ChemDiv2_007805 CC(=O)NCCc1nc2ccccc2n1CCOc3ccccc3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C18 compound treatment 0.186 -0.00428 -0.13 0.196 0.00655 0.38 0.1743 0.4353 1988784 ChemDiv2_007806 O=c1oc2ccccc2cc1c3nnc(NCc4ccc5OCOc5c4)s3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C19 compound treatment 0.177 -0.0133 -0.41 0.182 -0.00745 -0.43 -0.5932 -0.9997 1988785 ChemDiv2_007807 CC(C(=O)NCc1ccc(C)cc1)n2nc(C)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C20 compound treatment 0.223 0.0327 1.01 0.215 0.0255 1.48 1.755 0.9826 1339682 ChemDiv2_007808 CN(C)c1ccc(cc1)c2nc(cs2)c3cc4ccc(O)cc4oc3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C21 compound treatment 0.174 -0.0163 -0.5 0.175 -0.0145 -0.83 -0.9443 -0.9701 1988786 ChemDiv2_007809 Cc1cc(=O)nc2c3ccccc3n(CC(=O)N4CCCCC4)n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C22 compound treatment 0.178 -0.0123 -0.38 0.174 -0.0155 -0.89 -0.8982 -0.9268 1988787 ChemDiv2_007810 CCC(C)NC(=O)CSc1nc2ccccc2c3nc4ccccc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C23 mock treatment 0.176 -0.0143 -0.44 0.177 -0.0125 -0.72 -0.8191 -0.972 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 C24 mock treatment 0.183 -0.00728 -0.22 0.196 0.00655 0.38 0.1091 0.2482 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D01 compound treatment 0.208 0.0177 0.54 0.223 0.0335 1.94 1.7555 0.8721 1988788 ChemDiv2_007811 NC(=O)CCCC1=Nc2ccccc2S(=O)(=O)N1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D02 compound treatment 0.186 -0.00428 -0.13 0.189 -4.52E-4 -0.03 -0.1115 -0.831 1988789 ChemDiv2_007812 CCN(CC)C(=O)CSc1nc2cc3OCOc3cc2c(=O)n1CCC4=CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D03 compound treatment 0.191 7.19E-4 0.02 0.184 -0.00545 -0.31 -0.207 -0.6559 1988790 ChemDiv2_007813 O=C(CSc1nc2c3ccccc3sc2c(=O)n1CCCN4CCOCC4)NC5CCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D04 compound treatment 0.225 0.0347 1.07 0.194 0.00455 0.26 0.9408 0.8556 1988791 ChemDiv2_007814 CC1CCCCN1C(=O)CSc2nc3ccccc3c(=O)n2Cc4ccc(cc4)C(=O)NCc5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D05 compound treatment 0.183 -0.00728 -0.22 0.184 -0.00545 -0.31 -0.381 -0.9861 1988792 ChemDiv2_007815 CCSc1nc2c3ccccc3sc2c(=O)n1C(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D06 compound treatment 0.183 -0.00728 -0.22 0.183 -0.00645 -0.37 -0.4218 -0.9703 1988793 ChemDiv2_007816 CCOC(=O)c1sc(=S)n(c1N)c2ccc(F)cc2F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D07 compound treatment 0.182 -0.00828 -0.25 0.171 -0.0185 -1.07 -0.9337 -0.8521 1489649 ChemDiv2_007817 COc1ccccc1Cn2c(SC)nc3ccccc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D08 compound treatment 0.189 -0.00128 -0.04 0.199 0.00955 0.55 0.3621 0.6549 1730725 ChemDiv2_007818 COc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc4ccccc4Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D09 compound treatment 0.189 -0.00128 -0.04 0.185 -0.00445 -0.26 -0.2097 -0.8061 1176670 ChemDiv2_007819 O=C(CSc1nc2ccccc2c(=O)n1Cc3ccccc3)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D10 compound treatment 0.189 -0.00128 -0.04 0.197 0.00755 0.44 0.2804 0.6406 1599493 ChemDiv2_007820 CCCCn1c(SCC(=O)N(CC)c2cccc(C)c2)nc3ccsc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D11 compound treatment 0.245 0.0547 1.68 0.233 0.0435 2.52 2.9686 0.9809 1270045 ChemDiv2_007821 CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc4ccc(cc4)S(=O)(=O)N)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D12 compound treatment 0.275 0.0847 2.61 0.286 0.0965 5.58 5.7856 0.9399 1608521 ChemDiv2_007822 CCCCn1c(SCc2ccccc2)nc3ccsc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D13 compound treatment 0.186 -0.00428 -0.13 0.18 -0.00945 -0.55 -0.4791 -0.8532 1169279 ChemDiv2_007823 CC(=O)NCCn1c(SCC(=O)NC2CCCCC2)nc3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D14 compound treatment 0.199 0.00872 0.27 0.193 0.00355 0.2 0.3345 0.9912 1988794 ChemDiv2_007824 OC(=O)C1CCC(Cn2c(SCC(=O)c3ccc(F)cc3)nc4ccsc4c2=O)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D15 compound treatment 0.18 -0.0103 -0.32 0.184 -0.00545 -0.31 -0.4462 -1.0 1278878 ChemDiv2_007825 CC(=O)NCCn1c(SCC(=O)Nc2ccccc2Cl)nc3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D16 compound treatment 0.206 0.0157 0.48 0.246 0.0565 3.27 2.6514 0.803 1988795 ChemDiv2_007826 O=C(CSc1nc2ccsc2c(=O)n1Cc3ccccn3)Nc4nccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D17 compound treatment 0.235 0.0447 1.38 0.249 0.0595 3.44 3.4046 0.9191 1677628 ChemDiv2_007827 CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1Cc3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D18 compound treatment 0.184 -0.00628 -0.19 0.19 5.48E-4 0.03 -0.1142 -0.5834 1988796 ChemDiv2_007828 CCN(CC)C(=O)c1sc2n(CC(=O)C(C)(C)C)c(=O)n(Cc3ccccc3)c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D19 compound treatment 0.246 0.0557 1.71 0.249 0.0595 3.44 3.6438 0.9482 1305916 ChemDiv2_007829 Clc1ccccc1CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D20 compound treatment 0.206 0.0157 0.48 0.187 -0.00245 -0.14 0.2417 0.4798 1625272 ChemDiv2_007830 Cc1cc(ccc1Br)N2S(=O)(=O)c3ccccc3S2(=O)=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D21 compound treatment 0.183 -0.00728 -0.22 0.198 0.00855 0.49 0.1908 0.3519 1988797 ChemDiv2_007831 O=C(CSc1nc2ccccc2c(=O)n1C3CC3)NCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D22 compound treatment 0.182 -0.00828 -0.25 0.177 -0.0125 -0.72 -0.6886 -0.9026 1988798 ChemDiv2_007832 CC(C)NCc1c[nH]c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D23 mock treatment 0.18 -0.0103 -0.32 0.184 -0.00545 -0.31 -0.4462 -1.0 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 D24 mock treatment 0.162 -0.0283 -0.87 0.184 -0.00545 -0.31 -0.8377 -0.9056 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E01 compound treatment 0.195 0.00472 0.15 0.223 0.0335 1.94 1.4728 0.7579 1988799 ChemDiv2_007833 Cn1c(=O)c(=O)n(C)c2cc(ccc12)S(=O)(=O)CCC(=O)Nc3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E02 compound treatment 0.19 -2.81E-4 -0.01 0.194 0.00455 0.26 0.1796 0.6835 1988800 ChemDiv2_007834 COc1cc2n(CC(=O)NC3CCCCCC3)n4c(C)cc(=O)nc4c2cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E03 compound treatment 0.199 0.00872 0.27 0.19 5.48E-4 0.03 0.212 0.7852 1988801 ChemDiv2_007835 CCOC(=O)c1cccc(NC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E04 compound treatment 0.219 0.0287 0.88 0.226 0.0365 2.11 2.1173 0.9252 1988802 ChemDiv2_007836 CCc1cccc(C)c1NC(=O)CSCc2cnn(c2n3cccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E05 compound treatment 0.185 -0.00528 -0.16 0.184 -0.00545 -0.31 -0.3375 -0.9526 1988803 ChemDiv2_007837 CC(C)Cc1nc(C(=O)N)c2[nH]c(=O)n(c3cccc(Cl)c3)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E06 compound treatment 0.186 -0.00428 -0.13 0.179 -0.0105 -0.6 -0.52 -0.8415 1988804 ChemDiv2_007838 CN1CCC(=CC1)c2noc(CCC(=O)Nc3nc4ccccc4s3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E07 compound treatment 0.2 0.00972 0.3 0.194 0.00455 0.26 0.3971 0.9979 1988805 ChemDiv2_007839 CC(CCc1ccco1)NC(=O)CCc2c(C)nc3n(nc(C)c3c2C)c4ccc(C)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E08 compound treatment 0.203 0.0127 0.39 0.183 -0.00645 -0.37 0.0131 0.0242 1988806 ChemDiv2_007840 COc1ccc(cc1)N2CCN(CC2)C(CNC(=O)C3CCCCC3)c4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E09 compound treatment 0.206 0.0157 0.48 0.194 0.00455 0.26 0.5276 0.9589 1988807 ChemDiv2_007841 O=C(NC1=NCCS1)c2ccc3snnc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E10 compound treatment 0.185 -0.00528 -0.16 0.187 -0.00245 -0.14 -0.215 -0.9977 1988808 ChemDiv2_007842 CCCc1noc(n1)c2ccc(CCC)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E11 compound treatment 0.187 -0.00328 -0.1 0.191 0.00155 0.09 -0.0081 -0.0602 1988809 ChemDiv2_007843 O=C(NCc1ccc2OCOc2c1)c3ccc4snnc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E12 compound treatment 0.227 0.0367 1.13 0.233 0.0435 2.52 2.5771 0.9347 1988810 ChemDiv2_007844 COc1ccc(cc1OC)c2nc3ccc(cc3nc2c4ccc(OC)c(OC)c4)C(=O)NCc5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E13 compound treatment 0.19 -2.81E-4 -0.01 0.176 -0.0135 -0.78 -0.5555 -0.7149 1988811 ChemDiv2_007845 CC(C)NC(=O)c1ccc2snnc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E14 compound treatment 0.193 0.00272 0.08 0.184 -0.00545 -0.31 -0.1635 -0.5019 1988812 ChemDiv2_007846 CCOc1cc2[nH]c(=O)n(CCCC(=O)O)c(=O)c2cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E15 compound treatment 0.175 -0.0153 -0.47 0.171 -0.0185 -1.07 -1.0859 -0.9323 1988813 ChemDiv2_007847 CCCN(CCC)CCCn1cnc2c3cc(OC)ccc3[nH]c2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E16 compound treatment 0.194 0.00372 0.11 0.194 0.00455 0.26 0.2666 0.9306 1988814 ChemDiv2_007848 CCC(C)NC(=O)c1ccc2c(=O)n(C3CCCC3)c(=O)[nH]c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E17 compound treatment 0.185 -0.00528 -0.16 0.264 0.0745 4.31 2.9299 0.68 1177559 ChemDiv2_007849 CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E18 compound treatment 0.206 0.0157 0.48 0.202 0.0125 0.72 0.8543 0.9806 1399158 ChemDiv2_007850 O=C(CCC(=O)Nc1nc(cs1)c2cc3ccccc3oc2=O)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E19 compound treatment 0.193 0.00272 0.08 0.23 0.0405 2.34 1.7152 0.7319 1988815 ChemDiv2_007851 CC(C(=O)NCCc1ccccc1)n2nc(C)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E20 compound treatment 0.175 -0.0153 -0.47 0.198 0.00855 0.49 0.0168 0.0247 1678536 ChemDiv2_007852 Oc1ccc2cc(c3csc(n3)c4ccccc4Cl)c(=O)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E21 compound treatment 0.192 0.00172 0.05 0.192 0.00255 0.15 0.1415 0.9045 1988816 ChemDiv2_007853 COc1cc(OC)c(NC(=O)Cn2c3ccccc3c4nc(=O)cc(C)n24)cc1Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E22 compound treatment 0.195 0.00472 0.15 0.183 -0.00645 -0.37 -0.1609 -0.4023 1988817 ChemDiv2_007854 CCC(Sc1nc2ccccc2c3nc4ccccc4n13)C(=O)NCc5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E23 mock treatment 0.181 -0.00928 -0.29 0.184 -0.00545 -0.31 -0.4245 -0.9988 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 E24 mock treatment 0.193 0.00272 0.08 0.196 0.00655 0.38 0.3266 0.8431 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F01 compound treatment 0.198 0.00772 0.24 0.195 0.00555 0.32 0.3945 0.9891 1988818 ChemDiv2_007855 O=C(CC1(CC2=Nc3ccccc3S(=O)(=O)N2)CCCC1)NCCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F02 compound treatment 0.193 0.00272 0.08 0.193 0.00355 0.2 0.204 0.9218 1988819 ChemDiv2_007856 CCN(CC)C(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F03 compound treatment 0.171 -0.0193 -0.59 0.173 -0.0165 -0.95 -1.0912 -0.9742 1988820 ChemDiv2_007857 CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F04 compound treatment 0.178 -0.0123 -0.38 0.177 -0.0125 -0.72 -0.7756 -0.9548 1988821 ChemDiv2_007858 CCC(Sc1nc2cc3OCOc3cc2c(=O)n1Cc4ccc(OC)cc4)C(=O)N5CCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F05 compound treatment 0.206 0.0157 0.48 0.186 -0.00345 -0.2 0.2009 0.3841 1988822 ChemDiv2_007859 CCSc1nc2c3ccccc3sc2c(=O)n1CC4CCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F06 compound treatment 0.213 0.0227 0.7 0.215 0.0255 1.48 1.5375 0.9417 1216480 ChemDiv2_007860 COC(=O)c1ccc2c(=O)n(CCC3=CCCCC3)c(SCc4cccnc4)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F07 compound treatment 0.238 0.0477 1.47 0.198 0.00855 0.49 1.3869 0.8957 1252905 ChemDiv2_007861 CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc4ccccc4OC)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F08 compound treatment 0.177 -0.0133 -0.41 0.173 -0.0165 -0.95 -0.9607 -0.9289 1599522 ChemDiv2_007862 CCC(C)NC(=O)CSc1nc2ccsc2c(=O)n1Cc3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F09 compound treatment 0.208 0.0177 0.54 0.211 0.0215 1.24 1.2654 0.9313 1188147 ChemDiv2_007863 COCCn1c(SCC(=O)Nc2ccccc2Cl)nc3cc(ccc3c1=O)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F10 compound treatment 0.134 -0.0563 -1.73 0.131 -0.0585 -3.38 -3.6112 -0.9518 1452150 ChemDiv2_007864 COc1ccc(cc1)n2c(SCC(=O)c3ccc(O)c(O)c3)nc4ccsc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F11 compound treatment 0.193 0.00272 0.08 0.189 -4.52E-4 -0.03 0.0407 0.4644 1585540 ChemDiv2_007865 COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc4ccc(OC)cc4OC)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F12 compound treatment 0.182 -0.00828 -0.25 0.186 -0.00345 -0.2 -0.3211 -0.9927 1498655 ChemDiv2_007866 CC(C)CCn1c(SCC(=O)NC2CCCC2)nc3ccsc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F13 compound treatment 0.196 0.00572 0.18 0.182 -0.00745 -0.43 -0.18 -0.3871 1394358 ChemDiv2_007867 CC(=O)NCCn1c(SCc2ccc(C)cc2)nc3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F14 compound treatment 0.201 0.0107 0.33 0.213 0.0235 1.36 1.1949 0.8538 1988823 ChemDiv2_007868 OC(=O)Cn1c(SCC(=O)c2ccc(Br)cc2)nc3ccsc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F15 compound treatment 0.179 -0.0113 -0.35 0.196 0.00655 0.38 0.0221 0.0431 1703017 ChemDiv2_007869 COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(=O)C)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F16 compound treatment 0.177 -0.0133 -0.41 0.191 0.00155 0.09 -0.2256 -0.5395 1988824 ChemDiv2_007870 CCC(Sc1nc2ccsc2c(=O)n1Cc3ccccn3)C(=O)Nc4cccc(C)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F17 compound treatment 0.204 0.0137 0.42 0.216 0.0265 1.53 1.3826 0.8694 1341124 ChemDiv2_007871 CCC1CCCCN1C(=O)CSc2nc3ccccc3c(=O)n2CC4COc5ccccc5O4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F18 compound treatment 0.195 0.00472 0.15 0.196 0.00655 0.38 0.3701 0.9135 1988825 ChemDiv2_007872 CCN(CC)C(=O)c1sc2n(CC(=O)NCC3CCCO3)c(=O)n(Cc4ccccc4)c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F19 compound treatment 0.206 0.0157 0.48 0.192 0.00255 0.15 0.4459 0.8824 1421115 ChemDiv2_007873 O=C(CCCn1c(SCC#N)nc2ccccc2c1=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F20 compound treatment 0.14 -0.0503 -1.55 0.142 -0.0475 -2.74 -3.0315 -0.9633 1988826 ChemDiv2_007874 OC(=O)c1c[nH]c2ccc(cc2c1=O)S(=O)(=O)N3CCc4ccccc4C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F21 compound treatment 0.189 -0.00128 -0.04 0.19 5.48E-4 0.03 -0.0055 -0.1081 1988827 ChemDiv2_007875 Fc1ccc(cc1)C(=O)CSc2nc3ccccc3c(=O)n2C4CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F22 compound treatment 0.189 -0.00128 -0.04 0.189 -4.52E-4 -0.03 -0.0463 -0.9799 1988828 ChemDiv2_007876 OC(=O)CN1C(=O)COc2cc(ccc12)S(=O)(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F23 mock treatment 0.185 -0.00528 -0.16 0.179 -0.0105 -0.6 -0.5417 -0.8665 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 F24 mock treatment 0.187 -0.00328 -0.1 0.206 0.0165 0.96 0.6045 0.629 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G01 compound treatment 0.193 0.00272 0.08 0.195 0.00555 0.32 0.2857 0.8627 1988829 ChemDiv2_007877 Cn1c(=O)c(=O)n(C)c2cc(ccc12)S(=O)(=O)CCC(=O)NCc3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G02 compound treatment 0.19 -2.81E-4 -0.01 0.191 0.00155 0.09 0.0571 0.6358 1988830 ChemDiv2_007878 CNC(=O)Cn1c2cc(OC)c(OC)cc2c3nc(=O)cc(C)n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G03 compound treatment 0.18 -0.0103 -0.32 0.187 -0.00245 -0.14 -0.3237 -0.9344 1988831 ChemDiv2_007879 Cc1nc2ccc(cc2s1)S(=O)(=O)NCC(=O)N3CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G04 compound treatment 0.187 -0.00328 -0.1 0.186 -0.00345 -0.2 -0.2123 -0.9502 1988832 ChemDiv2_007880 O=C(CSCc1cnn(c1n2cccc2)c3ccccc3)NCCN4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G05 compound treatment 0.205 0.0147 0.45 0.193 0.00355 0.2 0.465 0.9358 1988833 ChemDiv2_007881 CC(C)c1nc(C(=O)N)c2[nH]c(=O)n(c3ccc(Cl)cc3)c2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G06 compound treatment 0.191 7.19E-4 0.02 0.188 -0.00145 -0.08 -0.0437 -0.5035 1988834 ChemDiv2_007882 CN1CCC(=CC1)c2noc(CCC(=O)Nc3cc(C)on3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G07 compound treatment 0.19 -2.81E-4 -0.01 0.19 5.48E-4 0.03 0.0163 0.4959 1988835 ChemDiv2_007883 Cc1cccc2sc(NC(=O)Cn3c(=O)oc4cc(ccc34)S(=O)(=O)N5CCCC5)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G08 compound treatment 0.174 -0.0163 -0.5 0.177 -0.0125 -0.72 -0.8626 -0.9843 1988836 ChemDiv2_007884 COc1ccc(cc1)N2CCN(CC2)C(CNS(=O)(=O)c3ccc(Cl)cc3)c4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G09 compound treatment 0.187 -0.00328 -0.1 0.196 0.00655 0.38 0.1961 0.5009 1988837 ChemDiv2_007885 CC1Cc2ccccc2N1C(=O)c3ccc4snnc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G10 compound treatment 0.185 -0.00528 -0.16 0.186 -0.00345 -0.2 -0.2558 -0.9948 1988838 ChemDiv2_007886 CCCc1noc(n1)c2ccc(Br)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G11 compound treatment 0.185 -0.00528 -0.16 0.184 -0.00545 -0.31 -0.3375 -0.9526 1988839 ChemDiv2_007887 O=C(NC1CC1)c2ccc3snnc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G12 compound treatment 0.24 0.0497 1.53 0.248 0.0585 3.38 3.4725 0.9356 1988840 ChemDiv2_007888 O=C(NC1CCCC1)c2ccc3nc(c4ccco4)c(nc3c2)c5ccco5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G13 compound treatment 0.181 -0.00928 -0.29 0.181 -0.00845 -0.49 -0.547 -0.9673 1988841 ChemDiv2_007889 CC(C)(CC(=O)O)Cc1nc(no1)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G14 compound treatment 0.194 0.00372 0.11 0.19 5.48E-4 0.03 0.1033 0.8702 1988842 ChemDiv2_007890 CCOc1cc2[nH]c(=O)n(CCCC(=O)N(C)Cc3ccccc3)c(=O)c2cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G15 compound treatment 0.182 -0.00828 -0.25 0.189 -4.52E-4 -0.03 -0.1985 -0.7755 1988843 ChemDiv2_007891 COc1ccc2[nH]c3c(=O)n(Cc4ccccc4Cl)cnc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G16 compound treatment 0.192 0.00172 0.05 0.19 5.48E-4 0.03 0.0598 0.97 1988844 ChemDiv2_007892 COc1ccc(CCn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)N4CCCCCC4)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G17 compound treatment 0.191 7.19E-4 0.02 0.191 0.00155 0.09 0.0789 0.8561 1988845 ChemDiv2_007893 COc1ccc(cc1)N2CCN(CC2)S(=O)(=O)c3ccccc3c4nn[nH]n4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G18 compound treatment 0.188 -0.00228 -0.07 0.179 -0.0105 -0.6 -0.4765 -0.784 1988846 ChemDiv2_007894 Brc1ccc2oc(=O)c(cc2c1)c3csc(NC(=O)CCC(=O)N4CCc5ccccc5C4)n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G19 compound treatment 0.188 -0.00228 -0.07 0.18 -0.00945 -0.55 -0.4356 -0.7915 1988847 ChemDiv2_007895 CCC(C)NC(=O)C(C)n1nc(C)c2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G20 compound treatment 0.19 -2.81E-4 -0.01 0.193 0.00355 0.2 0.1388 0.6767 1988848 ChemDiv2_007896 Cc1cccc(c1)n2nnc(C(=O)N3CCc4ccccc4C3)c2N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G21 compound treatment 0.182 -0.00828 -0.25 0.185 -0.00445 -0.26 -0.3619 -1.0 1988849 ChemDiv2_007897 Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCc4ccccc4)n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G22 compound treatment 0.187 -0.00328 -0.1 0.185 -0.00445 -0.26 -0.2532 -0.9166 1988850 ChemDiv2_007898 CSc1nc2ccccc2c3nc4ccccc4n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G23 mock treatment 0.181 -0.00928 -0.29 0.197 0.00755 0.44 0.1065 0.2043 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 G24 mock treatment 0.188 -0.00228 -0.07 0.213 0.0235 1.36 0.9122 0.6697 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H01 compound treatment 0.194 0.00372 0.11 0.213 0.0235 1.36 1.0426 0.7639 1988851 ChemDiv2_007899 COc1ccc(Cn2c(SCC#N)nc3c4ccccc4sc3c2=O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H02 compound treatment 0.189 -0.00128 -0.04 0.196 0.00655 0.38 0.2396 0.63 1988852 ChemDiv2_007900 CCOc1ccccc1NC(=O)C(CC)Sc2nc3ccccc3c(=O)n2C4CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H03 compound treatment 0.187 -0.00328 -0.1 0.178 -0.0115 -0.66 -0.5391 -0.8057 1988853 ChemDiv2_007901 CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCOC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H04 compound treatment 0.188 -0.00228 -0.07 0.176 -0.0135 -0.78 -0.599 -0.7678 1988854 ChemDiv2_007902 CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1Cc3ccc(cc3)C(=O)NC4CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H05 compound treatment 0.175 -0.0153 -0.47 0.159 -0.0305 -1.76 -1.576 -0.8657 1988855 ChemDiv2_007903 COc1ccc2OC3(C)CC(C(C(=O)c4ccccc4)C(=O)N3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H06 compound treatment 0.182 -0.00828 -0.25 0.182 -0.00745 -0.43 -0.4844 -0.9686 1527468 ChemDiv2_007904 CCOC(=O)CSc1nc2cc(ccc2c(=O)n1c3ccccc3)C(=O)N4CCC(CC4)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H07 compound treatment 0.203 0.0127 0.39 0.182 -0.00745 -0.43 -0.0277 -0.0477 1585113 ChemDiv2_007905 O=C(CSc1nc2ccccc2c(=O)n1Cc3ccc4OCOc4c3)NC5CCCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H08 compound treatment 0.208 0.0177 0.54 0.183 -0.00645 -0.37 0.1218 0.1845 1988856 ChemDiv2_007906 COC(=O)c1ccccc1NC(=O)CSc2nc3ccsc3c(=O)n2c4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H09 compound treatment 0.185 -0.00528 -0.16 0.184 -0.00545 -0.31 -0.3375 -0.9526 1285900 ChemDiv2_007907 CC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1CCCN3CCCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H10 compound treatment 0.196 0.00572 0.18 0.198 0.00855 0.49 0.4735 0.9034 1327694 ChemDiv2_007908 CCCCn1c(SCC(=O)Nc2ccccc2OC)nc3ccsc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H11 compound treatment 0.196 0.00572 0.18 0.193 0.00355 0.2 0.2693 0.9971 1540338 ChemDiv2_007909 COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc4ccc(C)c(Cl)c4)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H12 compound treatment 0.169 -0.0213 -0.65 0.194 0.00455 0.26 -0.277 -0.3928 1988857 ChemDiv2_007910 Cc1cc(ccc1Cl)n2c(SCC(=O)Nc3nccs3)nc4ccsc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H13 compound treatment 0.183 -0.00728 -0.22 0.178 -0.0115 -0.66 -0.6261 -0.8965 1207708 ChemDiv2_007911 CC(=O)NCCn1c(SCC(=O)c2ccccc2)nc3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H14 compound treatment 0.183 -0.00728 -0.22 0.181 -0.00845 -0.49 -0.5035 -0.9375 1988858 ChemDiv2_007912 CCC(C)n1c(SCC(=O)Nc2ccc(OC)cc2OC)nc3ccsc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H15 compound treatment 0.187 -0.00328 -0.1 0.183 -0.00645 -0.37 -0.3349 -0.8674 1524775 ChemDiv2_007913 CC(=O)NCCn1c(SCC(=O)NCC2CCCO2)nc3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H16 compound treatment 0.208 0.0177 0.54 0.204 0.0145 0.84 0.9795 0.978 1988859 ChemDiv2_007914 CCOC(=O)c1ccc(NC(=O)C(CC)Sc2nc3ccsc3c(=O)n2Cc4ccccn4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H17 compound treatment 0.191 7.19E-4 0.02 0.188 -0.00145 -0.08 -0.0437 -0.5035 1481512 ChemDiv2_007915 CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CC3CCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H18 compound treatment 0.195 0.00472 0.15 0.21 0.0205 1.19 0.9419 0.7877 1988860 ChemDiv2_007916 CN(C)C(=O)c1sc2n(CC(=O)Nc3cccc(C)c3)c(=O)n(Cc4ccccc4)c(=O)c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H19 compound treatment 0.192 0.00172 0.05 0.196 0.00655 0.38 0.3048 0.7982 1443763 ChemDiv2_007917 Fc1ccccc1CSc2nc3ccccc3c(=O)n2CCCC(=O)NCC4CCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H20 compound treatment 0.188 -0.00228 -0.07 0.188 -0.00145 -0.08 -0.1089 -0.9961 1639970 ChemDiv2_007918 O=C1C2C3CC(C=C3)C2C(=O)N1c4nc[nH]n4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H21 compound treatment 0.187 -0.00328 -0.1 0.186 -0.00345 -0.2 -0.2123 -0.9502 1988861 ChemDiv2_007919 CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C4CC4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H22 compound treatment 0.157 -0.0333 -1.02 0.169 -0.0205 -1.18 -1.559 -0.9975 1988862 ChemDiv2_007920 COC(=O)c1c[nH]c2ccc(cc2c1=O)S(=O)(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H23 mock treatment 0.186 -0.00428 -0.13 0.187 -0.00245 -0.14 -0.1932 -0.9993 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 H24 mock treatment 0.188 -0.00228 -0.07 0.197 0.00755 0.44 0.2587 0.5858 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I01 compound treatment 0.189 -0.00128 -0.04 0.21 0.0205 1.19 0.8114 0.6833 1988863 ChemDiv2_007921 Cn1c(=O)c(=O)n(C)c2cc(ccc12)S(=O)(=O)CCC(=O)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I02 compound treatment 0.198 0.00772 0.24 0.194 0.00455 0.26 0.3536 0.9987 1988864 ChemDiv2_007922 CCN(CC)C(=O)CSCc1cnn(c1n2cccc2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I03 compound treatment 0.187 -0.00328 -0.1 0.186 -0.00345 -0.2 -0.2123 -0.9502 1988865 ChemDiv2_007923 Cc1nc2ccc(cc2s1)S(=O)(=O)NCC(=O)N3CCN(CC3)C4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I04 compound treatment 0.194 0.00372 0.11 0.184 -0.00545 -0.31 -0.1418 -0.4232 1988866 ChemDiv2_007924 CC(C)NC(=O)c1oc2CCc3cn[nH]c3-c2c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I05 compound treatment 0.192 0.00172 0.05 0.19 5.48E-4 0.03 0.0598 0.97 1988867 ChemDiv2_007925 CCc1ccc(s1)S(=O)(=O)NCc2csc(C)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I06 compound treatment 0.192 0.00172 0.05 0.191 0.00155 0.09 0.1006 0.9685 1988868 ChemDiv2_007926 CN1CCC(=CC1)c2noc(CCC(=O)N3CCN(CC3)c4ccccn4)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I07 compound treatment 0.189 -0.00128 -0.04 0.193 0.00355 0.2 0.1171 0.5609 1988869 ChemDiv2_007927 Clc1ccc(NC(=O)Cn2c(=O)oc3cc(ccc23)S(=O)(=O)N4CCCC4)nc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I08 compound treatment 0.196 0.00572 0.18 0.184 -0.00545 -0.31 -0.0983 -0.2725 1988870 ChemDiv2_007928 CCOC(=O)N1CCN(CC1)C(=O)c2cc([nH]c2C)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I09 compound treatment 0.194 0.00372 0.11 0.189 -4.52E-4 -0.03 0.0624 0.5322 1988871 ChemDiv2_007929 C=CCN(C(=O)c1ccc2snnc2c1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I10 compound treatment 0.188 -0.00228 -0.07 0.184 -0.00545 -0.31 -0.2723 -0.844 1312145 ChemDiv2_007930 CCCCc1noc(n1)c2c(C)onc2c3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I11 compound treatment 0.178 -0.0123 -0.38 0.179 -0.0105 -0.6 -0.6939 -0.9745 1988872 ChemDiv2_007931 O=C(NCCc1cc2ccccc2[nH]1)c3ccc4snnc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I12 compound treatment 0.184 -0.00628 -0.19 0.198 0.00855 0.49 0.2125 0.4009 1607251 ChemDiv2_007932 Clc1ccc2oc(=O)c(cc2c1)C(=O)Nc3nccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I13 compound treatment 0.188 -0.00228 -0.07 0.19 5.48E-4 0.03 -0.0272 -0.3535 1193482 ChemDiv2_007933 OC(=O)CCc1nc(no1)c2ccccn2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I14 compound treatment 0.185 -0.00528 -0.16 0.19 5.48E-4 0.03 -0.0925 -0.5587 1988873 ChemDiv2_007934 O=C(C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)N4CCN(CC4)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I15 compound treatment 0.189 -0.00128 -0.04 0.191 0.00155 0.09 0.0354 0.362 1988874 ChemDiv2_007935 COc1ccc2[nH]c3c(=O)n(Cc4ccc(Cl)cc4)cnc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I16 compound treatment 0.188 -0.00228 -0.07 0.186 -0.00345 -0.2 -0.1906 -0.9017 1988875 ChemDiv2_007936 CN1CCN(CC1)C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=O)[nH]c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I17 compound treatment 0.164 -0.0263 -0.81 0.16 -0.0295 -1.7 -1.7744 -0.9421 1490751 ChemDiv2_007937 COCc1cc(CN2CCN(CC2)c3ccccc3OC)c(O)c4ncccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I18 compound treatment 0.2 0.00972 0.3 0.196 0.00655 0.38 0.4788 0.9932 1988876 ChemDiv2_007938 CCOC(=O)c1sc(=S)n2c1[nH]c(=O)c3ccc(cc32)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I19 compound treatment 0.196 0.00572 0.18 0.191 0.00155 0.09 0.1876 0.9508 1988877 ChemDiv2_007939 CC(C)N(Cc1ccccc1)C(=O)Cn2nc(C)c3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I20 compound treatment 0.169 -0.0213 -0.65 0.181 -0.00845 -0.49 -0.808 -0.9896 1988878 ChemDiv2_007940 c1c(nc2ncccn12)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I21 compound treatment 0.181 -0.00928 -0.29 0.182 -0.00745 -0.43 -0.5062 -0.9801 1988879 ChemDiv2_007941 Cc1cc(=O)nc2c3ccccc3n(CC(=O)NC4CCCc5ccccc45)n12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I22 compound treatment 0.182 -0.00828 -0.25 0.193 0.00355 0.2 -0.0352 -0.1076 1722522 ChemDiv2_007942 CCc1nc2c(=O)[nH]c3ccccc3c2o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I23 mock treatment 0.182 -0.00828 -0.25 0.179 -0.0105 -0.6 -0.607 -0.9264 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 I24 mock treatment 0.2 0.00972 0.3 0.187 -0.00245 -0.14 0.1112 0.3363 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J01 compound treatment 0.187 -0.00328 -0.1 0.21 0.0205 1.19 0.7679 0.6447 1988880 ChemDiv2_007943 O=C(CSc1nc2c3ccccc3sc2c(=O)n1Cc4ccccc4)NCC5CCCO5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J02 compound treatment 0.189 -0.00128 -0.04 0.187 -0.00245 -0.14 -0.128 -0.8708 1988881 ChemDiv2_007944 CC1CC(C)CN(C1)C(=O)CSc2nc3ccccc3c(=O)n2C4CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J03 compound treatment 0.177 -0.0133 -0.41 0.168 -0.0215 -1.24 -1.165 -0.8929 1988882 ChemDiv2_007945 O=C(CSc1nc2c3ccccc3sc2c(=O)n1CCCN4CCCC4)NCc5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J04 compound treatment 0.173 -0.0173 -0.53 0.173 -0.0165 -0.95 -1.0477 -0.9623 1251713 ChemDiv2_007946 Nc1c(sc(=S)n1CC=C)C(=O)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J05 compound treatment 0.183 -0.00728 -0.22 0.182 -0.00745 -0.43 -0.4627 -0.9537 1988883 ChemDiv2_007947 CCC(Sc1nc2ccccc2c3nc(C)nn13)C(=O)Nc4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J06 compound treatment 0.163 -0.0273 -0.84 0.184 -0.00545 -0.31 -0.8159 -0.9105 1594666 ChemDiv2_007948 CCOC(=O)CSc1nc2ccsc2c(=O)n1Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J07 compound treatment 0.182 -0.00828 -0.25 0.171 -0.0185 -1.07 -0.9337 -0.8521 1428683 ChemDiv2_007949 O=c1n(C2CCCCC2)c(SCC#N)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J08 compound treatment 0.154 -0.0363 -1.12 0.136 -0.0535 -3.09 -2.9721 -0.9054 1466995 ChemDiv2_007950 Oc1ccc(cc1O)C(=O)CSc2nc3ccsc3c(=O)n2c4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J09 compound treatment 0.188 -0.00228 -0.07 0.183 -0.00645 -0.37 -0.3131 -0.8257 1705428 ChemDiv2_007951 Fc1cccc(F)c1CSc2nc3ccccc3c(=O)n2CCCN4CCCC4=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J10 compound treatment 0.205 0.0147 0.45 0.197 0.00755 0.44 0.6284 0.9998 1310323 ChemDiv2_007952 CCCCn1c(SCC(=O)Nc2cc(C)on2)nc3ccsc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J11 compound treatment 0.219 0.0287 0.88 0.224 0.0345 2.0 2.0356 0.9328 1297081 ChemDiv2_007953 COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc4ccccc4)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J12 compound treatment 0.186 -0.00428 -0.13 0.183 -0.00645 -0.37 -0.3566 -0.9023 1988884 ChemDiv2_007954 CCC(C)n1c(SCc2ccccc2)nc3ccsc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J13 compound treatment 0.186 -0.00428 -0.13 0.187 -0.00245 -0.14 -0.1932 -0.9993 1377318 ChemDiv2_007955 NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2c4ccc5OCOc5c4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J14 compound treatment 0.185 -0.00528 -0.16 0.198 0.00855 0.49 0.2343 0.4507 1988885 ChemDiv2_007956 CCOC(=O)N1CCC(CC1)n2c(SCC(=O)NCc3ccco3)nc4ccsc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J15 compound treatment 0.185 -0.00528 -0.16 0.178 -0.0115 -0.66 -0.5826 -0.8553 1597062 ChemDiv2_007957 CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCNC(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J16 compound treatment 0.205 0.0147 0.45 0.225 0.0355 2.05 1.772 0.8428 1988886 ChemDiv2_007958 Cc1ccc(CSc2nc3ccsc3c(=O)n2Cc4ccccn4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J17 compound treatment 0.18 -0.0103 -0.32 0.173 -0.0165 -0.95 -0.8955 -0.8942 1742974 ChemDiv2_007959 O=C(CSc1nc2ccccc2c(=O)n1CC3CCCO3)NCC4CCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J18 compound treatment 0.165 -0.0253 -0.78 0.164 -0.0255 -1.47 -1.5893 -0.9557 1585416 ChemDiv2_007960 CC(C)N1CCc2c(C(=O)N)c(NC(=O)c3ccc(cc3)S(=O)(=O)N(CC=C)CC=C)sc2C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J19 compound treatment 0.183 -0.00728 -0.22 0.186 -0.00345 -0.2 -0.2993 -0.9983 1564104 ChemDiv2_007961 O=C(CSc1nc2ccccc2c(=O)n1CCCN3CCCCC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J20 compound treatment 0.186 -0.00428 -0.13 0.188 -0.00145 -0.08 -0.1524 -0.9763 1170378 ChemDiv2_007962 CN(Cc1ccccc1)C(=O)c2cccc(c2)N3C(=O)C4CC=CCC4C3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J21 compound treatment 0.191 7.19E-4 0.02 0.222 0.0325 1.88 1.345 0.7154 1988887 ChemDiv2_007963 Fc1cccc(CSc2nc3cc4OCOc4cc3c(=O)n2Cc5ccco5)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J22 compound treatment 0.182 -0.00828 -0.25 0.184 -0.00545 -0.31 -0.4027 -0.9945 1988888 ChemDiv2_007964 CCc1ccc(cc1)c2nc(CN3CCC(CC3)C(=O)O)c(C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J23 mock treatment 0.182 -0.00828 -0.25 0.182 -0.00745 -0.43 -0.4844 -0.9686 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 J24 mock treatment 0.194 0.00372 0.11 0.176 -0.0135 -0.78 -0.4685 -0.5966 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K01 compound treatment 0.196 0.00572 0.18 0.199 0.00955 0.55 0.5143 0.8885 1988889 ChemDiv2_007965 Cc1nc2ccc(cc2s1)S(=O)(=O)NCC(=O)Nc3nccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K02 compound treatment 0.192 0.00172 0.05 0.206 0.0165 0.96 0.7132 0.7451 1988890 ChemDiv2_007966 O=C(CSCc1cnn(c1n2cccc2)c3ccccc3)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K03 compound treatment 0.185 -0.00528 -0.16 0.187 -0.00245 -0.14 -0.215 -0.9977 1988891 ChemDiv2_007967 Cc1nc2ccc(cc2s1)S(=O)(=O)NCC(=O)N3CCC(Cc4ccccc4)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K04 compound treatment 0.199 0.00872 0.27 0.196 0.00655 0.38 0.4571 0.9858 1988892 ChemDiv2_007968 CCOC(=O)N1CCC(CC1)NC(=O)c2sc3nc(C)cc(C)c3c2n4cccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K05 compound treatment 0.185 -0.00528 -0.16 0.19 5.48E-4 0.03 -0.0925 -0.5587 1988893 ChemDiv2_007969 Cc1nc(CNS(=O)(=O)c2cccc(C)c2)cs1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K06 compound treatment 0.197 0.00672 0.21 0.197 0.00755 0.44 0.4544 0.9418 1988894 ChemDiv2_007970 CCc1nnc(NC(=O)CCc2nc(no2)C3=CCN(C)CC3)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K07 compound treatment 0.182 -0.00828 -0.25 0.195 0.00555 0.32 0.0465 0.1136 1988895 ChemDiv2_007971 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3)NCc4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K08 compound treatment 0.192 0.00172 0.05 0.181 -0.00845 -0.49 -0.3078 -0.6269 1988896 ChemDiv2_007972 CCOC(=O)N1CCC(CC1)NC(=O)c2cc([nH]c2C)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K09 compound treatment 0.192 0.00172 0.05 0.191 0.00155 0.09 0.1006 0.9685 1988897 ChemDiv2_007973 COc1ccc(cc1)N(C)C(=O)c2ccc3snnc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K10 compound treatment 0.196 0.00572 0.18 0.193 0.00355 0.2 0.2693 0.9971 1696513 ChemDiv2_007974 CCCCc1ccc(cc1)c2nc(no2)c3ccncc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K11 compound treatment 0.183 -0.00728 -0.22 0.183 -0.00645 -0.37 -0.4218 -0.9703 1988898 ChemDiv2_007975 COc1ccc(OCCNC(=O)c2ccc3snnc3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K12 compound treatment 0.193 0.00272 0.08 0.201 0.0115 0.67 0.5308 0.7896 1988899 ChemDiv2_007976 O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K13 compound treatment 0.189 -0.00128 -0.04 0.203 0.0135 0.78 0.5255 0.6707 1988900 ChemDiv2_007977 OC(=O)c1ccccc1c2nc(no2)c3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K14 compound treatment 0.185 -0.00528 -0.16 0.187 -0.00245 -0.14 -0.215 -0.9977 1988901 ChemDiv2_007978 O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N(Cc3ccccc3)Cc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K15 compound treatment 0.179 -0.0113 -0.35 0.181 -0.00845 -0.49 -0.5905 -0.986 1988902 ChemDiv2_007979 Fc1ccc2[nH]c3c(=O)n(CCN4CCN(Cc5ccccc5)CC4)cnc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K16 compound treatment 0.191 7.19E-4 0.02 0.194 0.00455 0.26 0.2014 0.7639 1988903 ChemDiv2_007980 CCC(C)NC(=O)c1ccc2c(=O)n(CCC3=CCCCC3)c(=O)[nH]c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K17 compound treatment 0.181 -0.00928 -0.29 0.174 -0.0155 -0.89 -0.8329 -0.8889 1988904 ChemDiv2_007981 Oc1nc(nc2n(Cc3ccco3)nnc12)C4CCN(CC4)C(=O)c5ccccc5Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K18 compound treatment 0.226 0.0357 1.1 0.237 0.0475 2.75 2.7187 0.9191 1988905 ChemDiv2_007982 O=C(NCc1ccccc1)c2sc(=S)n3c2[nH]c(=O)c4ccccc43 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K19 compound treatment 0.179 -0.0113 -0.35 0.181 -0.00845 -0.49 -0.5905 -0.986 1988906 ChemDiv2_007983 Cc1nn(CC(=O)NC2CCCCCC2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K20 compound treatment 0.182 -0.00828 -0.25 0.183 -0.00645 -0.37 -0.4436 -0.9828 1988907 ChemDiv2_007984 CCN(CC)CCCNC1=NC2CS(=O)(=O)CC2S1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K21 compound treatment 0.175 -0.0153 -0.47 0.176 -0.0135 -0.78 -0.8817 -0.971 1988908 ChemDiv2_007985 CNC(=O)Cn1c2ccccc2c3nc(=O)cc(C)n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K22 compound treatment 0.186 -0.00428 -0.13 0.182 -0.00745 -0.43 -0.3974 -0.883 1538853 ChemDiv2_007986 CCCCc1nc2c(=O)[nH]c3ccccc3c2o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K23 mock treatment 0.178 -0.0123 -0.38 0.182 -0.00745 -0.43 -0.5714 -0.9979 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 K24 mock treatment 0.19 -2.81E-4 -0.01 0.185 -0.00445 -0.26 -0.1879 -0.7305 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L01 compound treatment 0.197 0.00672 0.21 0.212 0.0225 1.3 1.067 0.8092 1988909 ChemDiv2_007987 CCN(CC)CCn1c(SCC(=O)NCc2ccccc2)nc3c4ccccc4sc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L02 compound treatment 0.196 0.00572 0.18 0.202 0.0125 0.72 0.6369 0.8539 1988910 ChemDiv2_007988 COc1ccc(Cn2c(SCC(=O)c3ccccc3)nc4ccc(cc4c2=O)N5CCOCC5)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L03 compound treatment 0.189 -0.00128 -0.04 0.194 0.00455 0.26 0.1579 0.5944 1988911 ChemDiv2_007989 NC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCO 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L04 compound treatment 0.19 -2.81E-4 -0.01 0.192 0.00255 0.15 0.098 0.6644 1401980 ChemDiv2_007990 Nc1c(sc(=S)n1c2ccccc2)C(=O)N3CCc4ccccc4C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L05 compound treatment 0.194 0.00372 0.11 0.202 0.0125 0.72 0.5934 0.8087 1988912 ChemDiv2_007991 CCC(Sc1nc2ccccc2c3nc(CCn4cncc4C)nn13)C(=O)NC5CCCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L06 compound treatment 0.194 0.00372 0.11 0.194 0.00455 0.26 0.2666 0.9306 1363943 ChemDiv2_007992 CC(C)(C)C(=O)CSc1nc2ccsc2c(=O)n1Cc3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L07 compound treatment 0.194 0.00372 0.11 0.186 -0.00345 -0.2 -0.0601 -0.2615 1376230 ChemDiv2_007993 O=C(CSc1nc2ccccc2c(=O)n1CCc3ccccc3)NCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L08 compound treatment 0.184 -0.00628 -0.19 0.188 -0.00145 -0.08 -0.1959 -0.9302 1219925 ChemDiv2_007994 CCOC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc4ccc5OCOc5c4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L09 compound treatment 0.208 0.0177 0.54 0.21 0.0205 1.19 1.2246 0.9377 1120565 ChemDiv2_007995 COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)c4ccccc4)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L10 compound treatment 0.122 -0.0683 -2.1 0.125 -0.0645 -3.72 -4.1172 -0.9633 1269074 ChemDiv2_007996 CCCCn1c(SCC(=O)c2ccc(O)c(O)c2)nc3ccsc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L11 compound treatment 0.197 0.00672 0.21 0.197 0.00755 0.44 0.4544 0.9418 1494178 ChemDiv2_007997 Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc4ccccc4)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L12 compound treatment 0.189 -0.00128 -0.04 0.187 -0.00245 -0.14 -0.128 -0.8708 1988913 ChemDiv2_007998 CCC(C)n1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc3ccsc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L13 compound treatment 0.182 -0.00828 -0.25 0.191 0.00155 0.09 -0.1169 -0.4329 1199322 ChemDiv2_007999 CCOC(=O)CSc1nc2ccccc2c(=O)n1C3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L14 compound treatment 0.18 -0.0103 -0.32 0.175 -0.0145 -0.83 -0.8138 -0.9117 1988914 ChemDiv2_008000 CCOC(=O)N1CCC(CC1)n2c(SCC(=O)Nc3ccc(OC)cc3OC)nc4ccsc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L15 compound treatment 0.187 -0.00328 -0.1 0.19 5.48E-4 0.03 -0.049 -0.4629 1369130 ChemDiv2_008001 CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CCc3ccc(OC)c(OC)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L16 compound treatment 0.179 -0.0113 -0.35 0.182 -0.00745 -0.43 -0.5497 -0.9943 1988915 ChemDiv2_008002 CCOc1ccccc1NC(=O)C(CC)Sc2nc3ccsc3c(=O)n2Cc4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L17 compound treatment 0.19 -2.81E-4 -0.01 0.195 0.00555 0.32 0.2205 0.6878 1499890 ChemDiv2_008003 CCOC(=O)N1CCC(CC1)n2c(SCC(=O)N3CCCCCC3)nc4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L18 compound treatment 0.191 7.19E-4 0.02 0.193 0.00355 0.2 0.1606 0.7789 1181250 ChemDiv2_008004 COC(=O)c1c(NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3)sc4CN(CCc14)C(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L19 compound treatment 0.211 0.0207 0.64 0.193 0.00355 0.2 0.5955 0.8897 1469092 ChemDiv2_008005 CCC(Sc1nc2ccccc2c(=O)n1C3CCCC3)C(=O)NCc4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L20 compound treatment 0.19 -2.81E-4 -0.01 0.185 -0.00445 -0.26 -0.1879 -0.7305 1570756 ChemDiv2_008006 O=S(=O)(N1CCCC1)c2cccc3nsnc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L21 compound treatment 0.19 -2.81E-4 -0.01 0.209 0.0195 1.13 0.7923 0.7017 1988916 ChemDiv2_008007 COc1ccc(CCNC(=O)CSc2nc3cc4OCOc4cc3c(=O)n2Cc5ccco5)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L22 compound treatment 0.19 -2.81E-4 -0.01 0.178 -0.0115 -0.66 -0.4738 -0.7163 1988917 ChemDiv2_008008 COC(=O)c1ccc2c(c1)N(Cc3ccc(Cl)cc3)C(=O)c4ccccc4S2(=O)=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L23 mock treatment 0.187 -0.00328 -0.1 0.194 0.00455 0.26 0.1144 0.4065 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 L24 mock treatment 0.208 0.0177 0.54 0.181 -0.00845 -0.49 0.0401 0.0549 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M01 compound treatment 0.218 0.0277 0.85 0.236 0.0465 2.69 2.5039 0.8878 1988918 ChemDiv2_008009 Cc1cc(NC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)n[nH]1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M02 compound treatment 0.197 0.00672 0.21 0.195 0.00555 0.32 0.3727 0.9775 1988919 ChemDiv2_008010 CCOC(=O)N1CCC(CC1)NC(=O)CSCc2cnn(c2n3cccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M03 compound treatment 0.191 7.19E-4 0.02 0.189 -4.52E-4 -0.03 -0.0028 -0.0823 1988920 ChemDiv2_008011 CC1CCC(CC1)NC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M04 compound treatment 0.194 0.00372 0.11 0.189 -4.52E-4 -0.03 0.0624 0.5322 1988921 ChemDiv2_008012 COc1ccc(cc1)c2cc3c(=O)n(CC(=O)NCc4cccc(Br)c4)ncn3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M05 compound treatment 0.157 -0.0333 -1.02 0.183 -0.00645 -0.37 -0.9873 -0.9063 1988922 ChemDiv2_008013 Clc1ccc(cc1)S(=O)(=O)NCc2csc(n2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M06 compound treatment 0.187 -0.00328 -0.1 0.191 0.00155 0.09 -0.0081 -0.0602 1988923 ChemDiv2_008014 CCN1CCN(Cc2ccc(NC(=O)CCc3nc(no3)C4=CCN(C)CC4)cc2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M07 compound treatment 0.153 -0.0373 -1.15 0.156 -0.0335 -1.93 -2.177 -0.969 1988924 ChemDiv2_008015 COc1cccc(NC(=O)Cn2c(=O)oc3cc(ccc23)S(=O)(=O)N4CCCC4)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M08 compound treatment 0.188 -0.00228 -0.07 0.185 -0.00445 -0.26 -0.2314 -0.8683 1988925 ChemDiv2_008016 CCOC(=O)C1CCN(CC1)S(=O)(=O)c2ccc3N(C)C(=O)C(C)(C)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M09 compound treatment 0.185 -0.00528 -0.16 0.187 -0.00245 -0.14 -0.215 -0.9977 1988926 ChemDiv2_008017 OCCNC(=O)c1ccc2snnc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M10 compound treatment 0.188 -0.00228 -0.07 0.189 -4.52E-4 -0.03 -0.0681 -0.9092 1988927 ChemDiv2_008018 Cc1ccc(cc1)c2noc(n2)c3ccccc3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M11 compound treatment 0.191 7.19E-4 0.02 0.192 0.00255 0.15 0.1197 0.8043 1988928 ChemDiv2_008019 O=C(Nc1ccccc1)c2ccc3snnc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M12 compound treatment 0.186 -0.00428 -0.13 0.182 -0.00745 -0.43 -0.3974 -0.883 1988929 ChemDiv2_008020 O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NC3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M13 compound treatment 0.18 -0.0103 -0.32 0.188 -0.00145 -0.08 -0.2829 -0.8647 1988930 ChemDiv2_008021 OC(=O)CC1(Cc2nc(no2)c3cccs3)CCCC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M14 compound treatment 0.186 -0.00428 -0.13 0.189 -4.52E-4 -0.03 -0.1115 -0.831 1988931 ChemDiv2_008022 O=C(Cc1ccc(cc1)n2c(=O)[nH]c3ccccc3c2=O)NC4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M15 compound treatment 0.174 -0.0163 -0.5 0.173 -0.0165 -0.95 -1.026 -0.9552 1627118 ChemDiv2_008023 Cn1c(NCc2cccs2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M16 compound treatment 0.187 -0.00328 -0.1 0.206 0.0165 0.96 0.6045 0.629 1988932 ChemDiv2_008024 Cc1ncc(CO)c2cc(C(=O)Nc3ccccc3Cl)c(=O)oc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M17 compound treatment 0.203 0.0127 0.39 0.2 0.0105 0.61 0.7074 0.977 1988933 ChemDiv2_008025 Cc1ccc(C)c(c1)S(=O)(=O)N2CCC(CC2)c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M18 compound treatment 0.194 0.00372 0.11 0.196 0.00655 0.38 0.3483 0.8815 1988934 ChemDiv2_008026 O=C(NC1CCCC1)c2sc(=S)n3c2[nH]c(=O)c4ccccc43 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M19 compound treatment 0.183 -0.00728 -0.22 0.186 -0.00345 -0.2 -0.2993 -0.9983 1988935 ChemDiv2_008027 CN(Cc1ccccc1)C(=O)Cn2c3ccccc3c4nc(=O)cc(C)n24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M20 compound treatment 0.182 -0.00828 -0.25 0.181 -0.00845 -0.49 -0.5253 -0.954 1988936 ChemDiv2_008028 CCCCN(C)C(=O)c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M21 compound treatment 0.181 -0.00928 -0.29 0.183 -0.00645 -0.37 -0.4653 -0.9913 1988937 ChemDiv2_008029 CC(NC(=O)Cn1c2ccccc2c3nc(=O)cc(C)n13)c4ccc5OCCOc5c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M22 compound treatment 0.18 -0.0103 -0.32 0.184 -0.00545 -0.31 -0.4462 -1.0 1381416 ChemDiv2_008030 CCCc1nc2c(=O)[nH]c3ccccc3c2o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M23 mock treatment 0.183 -0.00728 -0.22 0.183 -0.00645 -0.37 -0.4218 -0.9703 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 M24 mock treatment 0.195 0.00472 0.15 0.194 0.00455 0.26 0.2884 0.9609 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N01 compound treatment 0.201 0.0107 0.33 0.22 0.0305 1.76 1.4808 0.8249 1988938 ChemDiv2_008031 NC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N02 compound treatment 0.188 -0.00228 -0.07 0.192 0.00255 0.15 0.0545 0.3341 1988939 ChemDiv2_008032 CCN(CC)C(=O)CSc1nc2ccc(cc2c(=O)n1Cc3ccc4OCOc4c3)N5CCOCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N03 compound treatment 0.188 -0.00228 -0.07 0.179 -0.0105 -0.6 -0.4765 -0.784 1988940 ChemDiv2_008033 OCCn1c(SCC#N)nc2c3ccccc3sc2c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N04 compound treatment 0.188 -0.00228 -0.07 0.187 -0.00245 -0.14 -0.1497 -0.9475 1988941 ChemDiv2_008034 COC(=O)c1sc(=S)n(c1N)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N05 compound treatment 0.197 0.00672 0.21 0.199 0.00955 0.55 0.5361 0.9102 1988942 ChemDiv2_008035 Cc1nc2c3ccccc3nc(SCc4ccc(C#N)cc4)n2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N06 compound treatment 0.189 -0.00128 -0.04 0.188 -0.00145 -0.08 -0.0872 -0.9407 1174827 ChemDiv2_008036 O=C(CSc1nc2ccsc2c(=O)n1Cc3ccccc3)NC4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N07 compound treatment 0.186 -0.00428 -0.13 0.193 0.00355 0.2 0.0518 0.2127 1362932 ChemDiv2_008037 O=c1n(Cc2ccccc2)c(SCC#N)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N08 compound treatment 0.215 0.0247 0.76 0.204 0.0145 0.84 1.1317 0.9988 1988943 ChemDiv2_008038 O=C(CSc1nc2ccsc2c(=O)n1CCc3ccccc3)Nc4nccs4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N09 compound treatment 0.185 -0.00528 -0.16 0.192 0.00255 0.15 -0.0108 -0.0491 1681699 ChemDiv2_008039 CCN(C(=O)CSc1nc2ccccc2c(=O)n1CC3CCCO3)c4cccc(C)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N10 compound treatment 0.189 -0.00128 -0.04 0.198 0.00855 0.49 0.3213 0.6486 1988944 ChemDiv2_008040 CCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc3ccsc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N11 compound treatment 0.187 -0.00328 -0.1 0.186 -0.00345 -0.2 -0.2123 -0.9502 1701634 ChemDiv2_008041 COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC4COc5ccccc5O4)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N12 compound treatment 0.188 -0.00228 -0.07 0.194 0.00455 0.26 0.1362 0.5007 1988945 ChemDiv2_008042 CCOC(=O)N1CCC(CC1)n2c(SCC(=O)Nc3ccccc3C(=O)OC)nc4ccsc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N13 compound treatment 0.203 0.0127 0.39 0.199 0.00955 0.55 0.6666 0.9858 1393424 ChemDiv2_008043 Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C4CCCC4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N14 compound treatment 0.196 0.00572 0.18 0.183 -0.00645 -0.37 -0.1391 -0.3377 1988946 ChemDiv2_008044 O=C(CSc1nc2ccsc2c(=O)n1C3CC3)OCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N15 compound treatment 0.189 -0.00128 -0.04 0.186 -0.00345 -0.2 -0.1688 -0.8308 1257980 ChemDiv2_008045 CC(=O)NCCn1c(SCC(=O)OCc2ccccc2)nc3ccccc3c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N16 compound treatment 0.187 -0.00328 -0.1 0.193 0.00355 0.2 0.0736 0.322 1988947 ChemDiv2_008046 COc1cccc(c1)n2c(=O)n(Cc3ccccc3)c4sc(C(=O)N(C)C)c(C)c4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N17 compound treatment 0.186 -0.00428 -0.13 0.184 -0.00545 -0.31 -0.3158 -0.9252 1579071 ChemDiv2_008047 O=C(CCCn1c(SCC(=O)c2ccccc2)nc3ccccc3c1=O)NCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N18 compound treatment 0.191 7.19E-4 0.02 0.194 0.00455 0.26 0.2014 0.7639 1332490 ChemDiv2_008048 CCOC(=O)N1CCc2c(C(=O)N)c(NC(=O)c3ccc(cc3)S(=O)(=O)N(CC)CC)sc2C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N19 compound treatment 0.191 7.19E-4 0.02 0.196 0.00655 0.38 0.2831 0.7472 1397320 ChemDiv2_008049 CCC(Sc1nc2ccccc2c(=O)n1Cc3ccccc3OC)C(=O)NCc4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N20 compound treatment 0.188 -0.00228 -0.07 0.188 -0.00145 -0.08 -0.1089 -0.9961 1393210 ChemDiv2_008050 O=C(CCS(=O)(=O)c1ccccc1)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N21 compound treatment 0.182 -0.00828 -0.25 0.2 0.0105 0.61 0.2507 0.3797 1988948 ChemDiv2_008051 CCC(Sc1nc2cc3OCOc3cc2c(=O)n1Cc4ccco4)C(=O)Nc5ccccc5CC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N22 compound treatment 0.186 -0.00428 -0.13 0.18 -0.00945 -0.55 -0.4791 -0.8532 1988949 ChemDiv2_008052 COC(=O)c1ccc2S(=O)c3ccccc3C(=O)N(Cc4cc(C)ccc4C)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N23 mock treatment 0.193 0.00272 0.08 0.186 -0.00345 -0.2 -0.0818 -0.3786 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 N24 mock treatment 0.197 0.00672 0.21 0.181 -0.00845 -0.49 -0.1991 -0.3755 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O01 compound treatment 0.217 0.0267 0.82 0.225 0.0355 2.05 2.0329 0.9192 1988950 ChemDiv2_008053 Cc1nc2ccc(cc2s1)S(=O)(=O)NCC(=O)NCc3ccccn3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O02 compound treatment 0.19 -2.81E-4 -0.01 0.205 0.0155 0.9 0.6289 0.7003 1988951 ChemDiv2_008054 O=C(CSCc1cnn(c1n2cccc2)c3ccccc3)NCc4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O03 compound treatment 0.187 -0.00328 -0.1 0.186 -0.00345 -0.2 -0.2123 -0.9502 1988952 ChemDiv2_008055 Cc1nc2ccc(cc2s1)S(=O)(=O)NCC(=O)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O04 compound treatment 0.187 -0.00328 -0.1 0.18 -0.00945 -0.55 -0.4574 -0.8239 1988953 ChemDiv2_008056 O=C(C1CCN(CC1)c2nnc(s2)N3CCCC3=O)N4CCN(CC4)C5CCCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O05 compound treatment 0.191 7.19E-4 0.02 0.189 -4.52E-4 -0.03 -0.0028 -0.0823 1988954 ChemDiv2_008057 CCOc1ccc(cc1)S(=O)(=O)NCc2csc(n2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O06 compound treatment 0.195 0.00472 0.15 0.197 0.00755 0.44 0.4109 0.8942 1988955 ChemDiv2_008058 CCOC(=O)c1[nH]c(C)c(C(=O)N2CCc3ccccc23)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O07 compound treatment 0.167 -0.0233 -0.72 0.191 0.00155 0.09 -0.4431 -0.614 1988956 ChemDiv2_008059 CN(Cc1ccccc1)C(=O)Cn2c(=O)oc3cc(ccc23)S(=O)(=O)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O08 compound treatment 0.197 0.00672 0.21 0.188 -0.00145 -0.08 0.0868 0.3894 1988957 ChemDiv2_008060 COc1ccc(cc1)c2noc(n2)N3CCC(CC3)C(=O)N4CCN(CC4)c5ccccn5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O09 compound treatment 0.196 0.00572 0.18 0.194 0.00455 0.26 0.3101 0.981 1988958 ChemDiv2_008061 COc1ccc(OC)c(NC(=O)c2ccc3snnc3c2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O10 compound treatment 0.188 -0.00228 -0.07 0.198 0.00855 0.49 0.2995 0.6006 1927690 ChemDiv2_008062 Cc1ccc(cc1)c2noc(n2)C3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O11 compound treatment 0.19 -2.81E-4 -0.01 0.192 0.00255 0.15 0.098 0.6644 1988959 ChemDiv2_008063 NC(=O)C1CCC(CC1)NC(=O)c2ccc3snnc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O12 compound treatment 0.184 -0.00628 -0.19 0.17 -0.0195 -1.12 -0.931 -0.8167 1374592 ChemDiv2_008064 O=c1[nH]c2ccccc2c(=O)n1Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O13 compound treatment 0.191 7.19E-4 0.02 0.204 0.0145 0.84 0.6098 0.7255 1988960 ChemDiv2_008065 CC1CCCCN1CCn2cnc3c4ccccc4[nH]c3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O14 compound treatment 0.186 -0.00428 -0.13 0.186 -0.00345 -0.2 -0.2341 -0.9797 1988961 ChemDiv2_008066 CCC1CCCCN1CCCNC(=O)C2CCC(Cn3c(=O)[nH]c4ccccc4c3=O)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O15 compound treatment 0.187 -0.00328 -0.1 0.183 -0.00645 -0.37 -0.3349 -0.8674 1988962 ChemDiv2_008067 CCn1c(NCc2ccco2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O16 compound treatment 0.189 -0.00128 -0.04 0.208 0.0185 1.07 0.7297 0.6806 1988963 ChemDiv2_008068 Cc1ncc(CO)c2cc(c3nnc(NCc4ccco4)s3)c(=O)oc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O17 compound treatment 0.186 -0.00428 -0.13 0.191 0.00155 0.09 -0.0299 -0.1876 1988964 ChemDiv2_008069 OC(C(CN1CCOCC1)c2ccccc2)(c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O18 compound treatment 0.192 0.00172 0.05 0.184 -0.00545 -0.31 -0.1853 -0.5803 1988965 ChemDiv2_008070 O=C(N1CCc2ccccc2C1)c3sc(=S)n4c3[nH]c(=O)c5ccccc54 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O19 compound treatment 0.191 7.19E-4 0.02 0.193 0.00355 0.2 0.1606 0.7789 1988966 ChemDiv2_008071 CCCN(CCC)C(=O)Cn1c2ccccc2c3nc(=O)cc(C)n13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O20 compound treatment 0.196 0.00572 0.18 0.199 0.00955 0.55 0.5143 0.8885 1988967 ChemDiv2_008072 Clc1ccc(cc1NC2=NC3CS(=O)(=O)CC3S2)C(=O)NC4CCCCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O21 compound treatment 0.186 -0.00428 -0.13 0.189 -4.52E-4 -0.03 -0.1115 -0.831 1988968 ChemDiv2_008073 CC(C(=O)N1CCc2ccccc12)n3c4ccccc4c5nc(=O)cc(C)n35 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O22 compound treatment 0.185 -0.00528 -0.16 0.181 -0.00845 -0.49 -0.46 -0.8942 1988969 ChemDiv2_008074 CC(=O)N1CCc2c(C1)sc3nc([nH]c(=O)c23)c4cc5cc(Cl)ccc5oc4=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O23 mock treatment 0.186 -0.00428 -0.13 0.181 -0.00845 -0.49 -0.4383 -0.8669 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 O24 mock treatment 0.209 0.0187 0.58 0.213 0.0235 1.36 1.3688 0.9268 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P01 compound treatment 0.244 0.0537 1.65 0.231 0.0415 2.4 2.8651 0.9834 1988970 ChemDiv2_008075 COc1ccc(CCn2c(SCC(=O)N)nc3c4ccccc4sc3c2=O)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P02 compound treatment 0.224 0.0337 1.04 0.221 0.0315 1.82 2.0218 0.9643 1988971 ChemDiv2_008076 COc1ccc(CCn2c(SCC#N)nc3ccc(cc3c2=O)N4CCOCC4)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P03 compound treatment 0.167 -0.0233 -0.72 0.161 -0.0285 -1.64 -1.6683 -0.9307 1988972 ChemDiv2_008077 COc1cccc(NC(=O)CSc2nc3c4ccccc4sc3c(=O)n2CCN(C)C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P04 compound treatment 0.201 0.0107 0.33 0.21 0.0205 1.19 1.0723 0.8705 1988973 ChemDiv2_008078 CCOC(=O)Cn1c(N)c(sc1=S)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P05 compound treatment 0.201 0.0107 0.33 0.232 0.0425 2.46 1.9709 0.7948 1988974 ChemDiv2_008079 Cc1n[nH]c(C)c1CCc2nc3c4ccccc4nc(SCC#N)n3n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P06 compound treatment 0.209 0.0187 0.58 0.202 0.0125 0.72 0.9196 0.9935 1420544 ChemDiv2_008080 CCC(C)NC(=O)CSc1nc2ccsc2c(=O)n1CCc3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P07 compound treatment 0.223 0.0327 1.01 0.22 0.0305 1.76 1.9592 0.9645 1988975 ChemDiv2_008081 O=C(CSc1nc2ccccc2c(=O)n1Cc3ccco3)NCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P08 compound treatment 0.219 0.0287 0.88 0.224 0.0345 2.0 2.0356 0.9328 1686622 ChemDiv2_008082 COc1ccc(CCn2c(SCC(=O)NC3CCCCC3)nc4ccsc4c2=O)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P09 compound treatment 0.229 0.0387 1.19 0.219 0.0295 1.71 2.0488 0.9845 1988976 ChemDiv2_008083 Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc4ccco4)no1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P10 compound treatment 0.222 0.0317 0.98 0.206 0.0165 0.96 1.3657 0.9999 1621666 ChemDiv2_008084 CCCCn1c(SC(CC)C(=O)Nc2ccc3OCOc3c2)nc4ccsc4c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P11 compound treatment 0.211 0.0207 0.64 0.21 0.0205 1.19 1.2898 0.9575 1517332 ChemDiv2_008085 O=C(CSc1nc2ccccc2c(=O)n1CC3COc4ccccc4O3)NCc5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P12 compound treatment 0.21 0.0197 0.61 0.204 0.0145 0.84 1.023 0.9872 1988977 ChemDiv2_008086 Oc1ccc2c(CSc3nc4ccsc4c(=O)n3CCCC(=O)NCCc5ccccc5)cc(=O)oc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P13 compound treatment 0.216 0.0257 0.79 0.205 0.0155 0.9 1.1943 0.998 1566949 ChemDiv2_008087 CCOC(=O)N1CCC(CC1)n2c(SCC(=O)c3ccc(Cl)cc3)nc4ccccc4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P14 compound treatment 0.199 0.00872 0.27 0.21 0.0205 1.19 1.0288 0.8455 1988978 ChemDiv2_008088 CCC(Sc1nc2ccsc2c(=O)n1C3CC3)C(=O)Nc4cccc(C)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P15 compound treatment 0.22 0.0297 0.91 0.193 0.00355 0.2 0.7912 0.8447 1601321 ChemDiv2_008089 CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CC3COc4ccccc4O3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P16 compound treatment 0.226 0.0357 1.1 0.198 0.00855 0.49 1.1259 0.9348 1988979 ChemDiv2_008090 CCc1ccc(cc1)n2c(=O)n(CC(=O)NCc3ccco3)c4sc(C(=O)N(C)C)c(C)c4c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P17 compound treatment 0.22 0.0297 0.91 0.206 0.0165 0.96 1.3222 0.9997 1485241 ChemDiv2_008091 O=C(CSc1nc2ccccc2c(=O)n1CCCN3CCCCC3)NCCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P18 compound treatment 0.203 0.0127 0.39 0.202 0.0125 0.72 0.7891 0.9581 1988980 ChemDiv2_008092 CC(C)SC1=NN2CCCC(=O)N=C2S1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P19 compound treatment 0.192 0.00172 0.05 0.205 0.0155 0.9 0.6724 0.7474 1187309 ChemDiv2_008093 O=C(NCCc1ccccc1)C2CCC(Cn3c(SCC#N)nc4ccccc4c3=O)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P20 compound treatment 0.216 0.0257 0.79 0.205 0.0155 0.9 1.1943 0.998 1207388 ChemDiv2_008094 O=C(Cn1cnc2sc3CCCc3c2c1=O)Nc4ccc(Oc5ccccc5)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P21 compound treatment 0.196 0.00572 0.18 0.207 0.0175 1.01 0.8411 0.8176 1988981 ChemDiv2_008095 CC(C)CSc1nc2cc3OCOc3cc2c(=O)n1Cc4ccco4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P22 compound treatment 0.179 -0.0113 -0.35 0.193 0.00355 0.2 -0.1004 -0.2492 1988982 ChemDiv2_008096 COC(=O)c1ccc2SCCN(C)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P23 mock treatment 0.196 0.00572 0.18 0.186 -0.00345 -0.2 -0.0166 -0.0625 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1391 P24 mock treatment 0.225 0.0347 1.07 0.194 0.00455 0.26 0.9408 0.8556 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A01 compound treatment 0.24 0.0438 1.35 0.222 0.0494 2.86 2.9724 0.9412 1988983 ChemDiv2_008097 COC(=O)CSCc1nc2ccccc2[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A02 compound treatment 0.231 0.0348 1.07 0.224 0.0514 2.97 2.8583 0.9049 1988984 ChemDiv2_008098 Cc1ccccc1Cc2c(C)nc3c(cnn3c2C)C(=O)NC4CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A03 compound treatment 0.189 -0.00719 -0.22 0.185 0.0124 0.72 0.3521 0.4681 1213157 ChemDiv2_008099 CCN(CC)S(=O)(=O)c1ccc2[nH]c3nc(SCC(=O)Nc4ccc(C)c(Cl)c4)nnc3c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A04 compound treatment 0.241 0.0448 1.38 0.209 0.0364 2.11 2.4632 0.9789 1988985 ChemDiv2_008100 CCN(CC)S(=O)(=O)N1CCC(CC1)C(=O)NCC2COc3ccccc3O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A05 compound treatment 0.223 0.0268 0.82 0.225 0.0524 3.03 2.7252 0.868 1988986 ChemDiv2_008101 OC(=O)CN1C(=O)C2(OCCCO2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A06 compound treatment 0.249 0.0528 1.62 0.226 0.0534 3.09 3.3314 0.955 1988987 ChemDiv2_008102 CCC(Sc1ncccc1C(=O)O)C(=O)Nc2cccc(Cl)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A07 compound treatment 0.226 0.0298 0.92 0.211 0.0384 2.22 2.2186 0.9234 1988988 ChemDiv2_008103 O=C(NCc1ccccc1)c2ccc(cc2)N3CCCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A08 compound treatment 0.16 -0.0362 -1.11 0.193 0.0204 1.18 0.0482 0.0297 1988989 ChemDiv2_008104 CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)Nc3cccc(OC)c3)c(C)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A09 compound treatment 0.227 0.0308 0.95 0.206 0.0334 1.93 2.0362 0.9462 1988990 ChemDiv2_008105 COc1ccc(CCNC(=O)CN2CCOc3ccccc23)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A10 compound treatment 0.222 0.0258 0.79 0.201 0.0284 1.64 1.7232 0.9443 1988991 ChemDiv2_008106 Cn1cc(CCC(=O)NCc2ccccc2Cl)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A11 compound treatment 0.235 0.0388 1.19 0.217 0.0444 2.57 2.6594 0.9393 1988992 ChemDiv2_008107 Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(F)cc3C)sc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A12 compound treatment 0.245 0.0488 1.5 0.209 0.0364 2.11 2.5501 0.9863 1988993 ChemDiv2_008108 CC(C)N1C(CCC1=O)C(=O)N2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A13 compound treatment 0.213 0.0168 0.52 0.212 0.0394 2.28 1.9768 0.8461 1988994 ChemDiv2_008109 OC(=O)CN(Cc1ccccc1)S(=O)(=O)c2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A14 compound treatment 0.199 0.00281 0.09 0.2 0.0274 1.59 1.1822 0.7446 1988995 ChemDiv2_008110 CC(=O)Nc1cc(ccc1Sc2ccc(Cl)cc2)C(=O)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A15 compound treatment 0.206 0.00981 0.3 0.2 0.0274 1.59 1.3344 0.8269 1988996 ChemDiv2_008111 Cc1c2CCCCc2nc3c(cnn13)C(=O)NC4CCCCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A16 compound treatment 0.181 -0.0152 -0.47 0.165 -0.00755 -0.44 -0.6387 -0.9994 1988997 ChemDiv2_008112 Cn1cc(CCCC(=O)NCc2ccccc2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A17 compound treatment 0.204 0.00781 0.24 0.201 0.0284 1.64 1.3318 0.802 1640090 ChemDiv2_008113 Cc1cc(=O)oc(C)c1C(=O)NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A18 compound treatment 0.218 0.0218 0.67 0.204 0.0314 1.82 1.7588 0.9083 1988998 ChemDiv2_008114 CCCCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCc3ccccc3)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A19 compound treatment 0.167 -0.0292 -0.9 0.158 -0.0146 -0.84 -1.2291 -0.9995 1988999 ChemDiv2_008115 O=C(NCCN1CCOCC1)c2ccc3Sc4ccccc4C(=O)N(Cc5ccccc5)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A20 compound treatment 0.18 -0.0162 -0.5 0.155 -0.0176 -1.01 -1.0689 -0.9464 1989000 ChemDiv2_008116 CCOc1ccccc1CNC(=O)c2ccc3n(cnc3c2)C4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A21 compound treatment 0.216 0.0198 0.61 0.213 0.0404 2.34 2.0829 0.8627 1989001 ChemDiv2_008117 Fc1ccc(CN2C(=O)C3(OCCCO3)c4ccccc24)c(Cl)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A22 compound treatment 0.202 0.00581 0.18 0.197 0.0244 1.41 1.1249 0.7903 1989002 ChemDiv2_008118 CS(=O)(=O)N1CCC(CC1)C(=O)NCCN2CCN(Cc3ccccc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A23 mock treatment 0.21 0.0138 0.42 0.22 0.0474 2.74 2.2383 0.8071 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 A24 mock treatment 0.227 0.0308 0.95 0.203 0.0304 1.76 1.9136 0.9579 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B01 compound treatment 0.207 0.0108 0.33 0.195 0.0224 1.3 1.152 0.8606 1989003 ChemDiv2_008119 O=C(Cn1nc(ccc1=O)c2ccccc2)NCC3CCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B02 compound treatment 0.197 8.13E-4 0.02 0.166 -0.00655 -0.38 -0.2499 -0.659 1989004 ChemDiv2_008120 CNC(=O)c1cc(Sc2nnc(C)s2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B03 compound treatment 0.189 -0.00719 -0.22 0.165 -0.00755 -0.44 -0.4647 -0.9504 1989005 ChemDiv2_008121 CC(N1CC(CC1=O)C(=O)NC2CCCC2)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B04 compound treatment 0.194 -0.00219 -0.07 0.16 -0.0126 -0.72 -0.5602 -0.7694 1989006 ChemDiv2_008122 CN1CCN(CC1)C(=O)CC2Sc3ccccc3NC2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B05 compound treatment 0.191 -0.00519 -0.16 0.166 -0.00655 -0.38 -0.3804 -0.9263 1989007 ChemDiv2_008123 C=CCNC(=O)C1CCC(=O)N1C2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B06 compound treatment 0.205 0.00881 0.27 0.171 -0.00155 -0.09 0.1283 0.4493 1989008 ChemDiv2_008124 CC(NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)c3ccc4OCCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B07 compound treatment 0.195 -0.00119 -0.04 0.165 -0.00755 -0.44 -0.3343 -0.7636 1989009 ChemDiv2_008125 COc1ccccc1CN2CC(CC2=O)C(=O)NCc3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B08 compound treatment 0.195 -0.00119 -0.04 0.178 0.00545 0.31 0.1967 0.6209 1989010 ChemDiv2_008126 O=C(NCCCN1CCCC1)c2ccc(cc2)N3CCCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B09 compound treatment 0.189 -0.00719 -0.22 0.168 -0.00455 -0.26 -0.3422 -0.9963 1989011 ChemDiv2_008127 Cc1ccc(CNC(=O)C2CCC(=O)N2C3CCCC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B10 compound treatment 0.194 -0.00219 -0.07 0.18 0.00745 0.43 0.2566 0.5894 1989012 ChemDiv2_008128 Fc1ccc(CS(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCCCC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B11 compound treatment 0.196 -1.87E-4 -0.01 0.177 0.00445 0.26 0.1776 0.6911 1989013 ChemDiv2_008129 Cc1ccc(cc1)c2ccc(=O)n(CC(=O)NCc3ccco3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B12 compound treatment 0.19 -0.00619 -0.19 0.159 -0.0136 -0.78 -0.688 -0.8541 1989014 ChemDiv2_008130 COc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)NCCN(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B13 compound treatment 0.195 -0.00119 -0.04 0.164 -0.00855 -0.49 -0.3751 -0.7573 1989015 ChemDiv2_008131 Cc1cccc(CS(=O)(=O)Cc2ccc(o2)C(=O)NCCCN3CCOCC3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B14 compound treatment 0.179 -0.0172 -0.53 0.173 4.48E-4 0.03 -0.3555 -0.6717 1989016 ChemDiv2_008132 COc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B15 compound treatment 0.188 -0.00819 -0.25 0.155 -0.0176 -1.01 -0.8949 -0.8567 1989017 ChemDiv2_008133 O=C(NCCc1ccccc1)C2CCC(=O)N2CCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B16 compound treatment 0.189 -0.00719 -0.22 0.18 0.00745 0.43 0.1479 0.3058 1989018 ChemDiv2_008134 CCOc1ccc(cc1)c2nc(CSCC(=O)NC3CC3)c(C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B17 compound treatment 0.191 -0.00519 -0.16 0.176 0.00345 0.2 0.028 0.1098 1989019 ChemDiv2_008135 O=C(NCCN1CCCC1)c2ccc3n(cnc3c2)C4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B18 compound treatment 0.194 -0.00219 -0.07 0.166 -0.00655 -0.38 -0.3152 -0.82 1546650 ChemDiv2_008136 COc1ccccc1NC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B19 compound treatment 0.191 -0.00519 -0.16 0.165 -0.00755 -0.44 -0.4212 -0.907 1989020 ChemDiv2_008137 CC(=O)Nc1cc(ccc1S(=O)(=O)c2ccc(C)cc2)C(=O)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B20 compound treatment 0.105 -0.0912 -2.8 0.1 -0.0726 -4.19 -4.9462 -0.9809 1989021 ChemDiv2_008138 CC1CC(C)CN(C1)S(=O)(=O)c2ccc3[nH]cc(C(=O)O)c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B21 compound treatment 0.192 -0.00419 -0.13 0.17 -0.00255 -0.15 -0.1953 -0.9977 1989022 ChemDiv2_008139 CCCS(=O)(=O)N1CCCC(C1)C(=O)NCCCN2CCN(CC2)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B22 compound treatment 0.178 -0.0182 -0.56 0.174 0.00145 0.08 -0.3364 -0.5947 1642991 ChemDiv2_008140 COc1ccc(cc1)C2=CC(c3sccc3C)n4nnnc4N2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B23 mock treatment 0.193 -0.00319 -0.1 0.167 -0.00555 -0.32 -0.2961 -0.8829 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 B24 mock treatment 0.187 -0.00919 -0.28 0.167 -0.00555 -0.32 -0.4265 -0.998 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C01 compound treatment 0.204 0.00781 0.24 0.185 0.0124 0.72 0.6783 0.8948 1989023 ChemDiv2_008141 OC(=O)CSCc1nc2ccccc2[nH]c1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C02 compound treatment 0.194 -0.00219 -0.07 0.164 -0.00855 -0.49 -0.3968 -0.7961 1989024 ChemDiv2_008142 Cc1c(oc2ccc(cc12)S(=O)(=O)NCc3ccccc3)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C03 compound treatment 0.181 -0.0152 -0.47 0.155 -0.0176 -1.01 -1.0471 -0.9381 1989025 ChemDiv2_008143 CCOC(=O)c1cn[nH]c1N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C04 compound treatment 0.171 -0.0252 -0.77 0.151 -0.0216 -1.24 -1.428 -0.9739 1989026 ChemDiv2_008144 O=C(NCCC1=CCCCC1)C2CCN(CC2)c3nc4ccccc4[nH]3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C05 compound treatment 0.226 0.0298 0.92 0.172 -5.52E-4 -0.03 0.6258 0.6821 1989027 ChemDiv2_008145 CCOC(=O)c1sc2ccc(cc2c1N)S(=O)(=O)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C06 compound treatment 0.177 -0.0192 -0.59 0.151 -0.0216 -1.24 -1.2975 -0.9418 1989028 ChemDiv2_008146 CC(C)NC(=O)C1CCN(CC1)c2nc3cc(Cl)ccc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C07 compound treatment 0.181 -0.0152 -0.47 0.157 -0.0156 -0.9 -0.9654 -0.9536 1989029 ChemDiv2_008147 O=C(NC1CCCCCCC1)c2ccc(cc2)N3CCCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C08 compound treatment 0.187 -0.00919 -0.28 0.16 -0.0126 -0.72 -0.7124 -0.9156 1989030 ChemDiv2_008148 Cc1c(oc2ccc(cc12)S(=O)(=O)N3CCCCC3)C(=O)NCc4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C09 compound treatment 0.188 -0.00819 -0.25 0.161 -0.0116 -0.67 -0.6498 -0.9112 1989031 ChemDiv2_008149 Cc1cc(C(=O)NCc2ccc(C)cc2)n(n1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C10 compound treatment 0.193 -0.00319 -0.1 0.178 0.00545 0.31 0.1532 0.4648 1989032 ChemDiv2_008150 Cc1ccc(CCNC(=O)C2CCN(CC2)S(=O)(=O)N3CCCCC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C11 compound treatment 0.181 -0.0152 -0.47 0.155 -0.0176 -1.01 -1.0471 -0.9381 1989033 ChemDiv2_008151 COc1ccc(CNC(=O)C2CSC(N2C(=O)C)c3ccc(OC)cc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C12 compound treatment 0.184 -0.0122 -0.37 0.156 -0.0166 -0.96 -0.941 -0.9164 1989034 ChemDiv2_008152 CC(C)N1C(CCC1=O)C(=O)NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C13 compound treatment 0.234 0.0378 1.16 0.216 0.0434 2.51 2.5968 0.9389 1989035 ChemDiv2_008153 COc1ccccc1CNC(=O)c2ccc3nc4[nH]c5ccccc5c4nc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C14 compound treatment 0.179 -0.0172 -0.53 0.158 -0.0146 -0.84 -0.9681 -0.975 1989036 ChemDiv2_008154 CN(CCC#N)C(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(=O)C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C15 compound treatment 0.179 -0.0172 -0.53 0.154 -0.0186 -1.07 -1.1315 -0.947 1989037 ChemDiv2_008155 COc1cccc(CNC(=O)c2cnn3c(C)c4CCCCc4nc23)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C16 compound treatment 0.181 -0.0152 -0.47 0.167 -0.00555 -0.32 -0.557 -0.9832 1989038 ChemDiv2_008156 Clc1ccccc1OC(=O)c2cccnc2SCC(=O)NCCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C17 compound treatment 0.193 -0.00319 -0.1 0.164 -0.00855 -0.49 -0.4186 -0.8312 1989039 ChemDiv2_008157 CCc1nc2ccc(cc2nc1CC)C(=O)NC3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C18 compound treatment 0.178 -0.0182 -0.56 0.152 -0.0206 -1.19 -1.2349 -0.9411 1989040 ChemDiv2_008158 Cc1ccc(cc1)S(=O)(=O)N(CCCN2CCOCC2)Cc3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C19 compound treatment 0.177 -0.0192 -0.59 0.156 -0.0166 -0.96 -1.0933 -0.9731 1989041 ChemDiv2_008159 C=CCN1C(=O)CSc2ccc(cc12)C(=O)N3CCN(CC3)c4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C20 compound treatment 0.177 -0.0192 -0.59 0.148 -0.0246 -1.42 -1.42 -0.9245 1989042 ChemDiv2_008160 O=C(NCc1ccc2OCOc2c1)c3ccc4n(cnc4c3)C5CCCC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C21 compound treatment 0.174 -0.0222 -0.68 0.153 -0.0196 -1.13 -1.281 -0.9709 1989043 ChemDiv2_008161 CC(Sc1nc2nc(C)cc(C)n2n1)C(=O)NCc3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C22 compound treatment 0.178 -0.0182 -0.56 0.151 -0.0216 -1.24 -1.2757 -0.9348 1989044 ChemDiv2_008162 CC(C)CCN1CC(CC1=O)C(=O)NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C23 mock treatment 0.175 -0.0212 -0.65 0.149 -0.0236 -1.36 -1.4227 -0.9432 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 C24 mock treatment 0.209 0.0128 0.39 0.181 0.00845 0.49 0.6237 0.9944 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D01 compound treatment 0.211 0.0148 0.46 0.169 -0.00355 -0.21 0.1771 0.3544 1989045 ChemDiv2_008163 COc1ccc(OC)c(CNC(=O)Cn2nc(ccc2=O)c3ccccc3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D02 compound treatment 0.184 -0.0122 -0.37 0.177 0.00445 0.26 -0.0834 -0.1834 1989046 ChemDiv2_008164 Cc1nnc(Sc2cc(C(=O)N3CCC4(CC3)OCCO4)c5ccccc5n2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D03 compound treatment 0.182 -0.0142 -0.44 0.147 -0.0256 -1.48 -1.3521 -0.8786 1989047 ChemDiv2_008165 O=C(Cn1nc(ccc1=O)c2ccccc2)NCc3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D04 compound treatment 0.171 -0.0252 -0.77 0.163 -0.00955 -0.55 -0.9379 -0.9862 1739787 ChemDiv2_008166 COc1ccc(CCNC(=O)CC2Sc3ccccc3NC2=O)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D05 compound treatment 0.184 -0.0122 -0.37 0.163 -0.00955 -0.55 -0.6552 -0.9823 1989048 ChemDiv2_008167 COc1ccc(CN2CC(CC2=O)C(=O)NCC3CCCO3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D06 compound treatment 0.177 -0.0192 -0.59 0.158 -0.0146 -0.84 -1.0116 -0.985 1989049 ChemDiv2_008168 CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2CCC(CC2)C(=O)N3CCN(CC3)c4ccccn4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D07 compound treatment 0.199 0.00281 0.09 0.175 0.00245 0.14 0.1612 0.9722 1989050 ChemDiv2_008169 O=C(NCCC1=CCCCC1)C2CN(C3CCCC3)C(=O)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D08 compound treatment 0.175 -0.0212 -0.65 0.166 -0.00655 -0.38 -0.7283 -0.9666 1989051 ChemDiv2_008170 CCN(C(=O)Cn1nc(ccc1=O)c2ccc(OC)cc2)c3cccc(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D09 compound treatment 0.191 -0.00519 -0.16 0.167 -0.00555 -0.32 -0.3396 -0.9481 1989052 ChemDiv2_008171 Fc1ccccc1N2CCN(CCCNC(=O)C3CCC(=O)N3C4CCCC4)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D10 compound treatment 0.195 -0.00119 -0.04 0.177 0.00445 0.26 0.1559 0.6006 1989053 ChemDiv2_008172 Fc1ccc(CS(=O)(=O)Cc2ccc(o2)C(=O)NCCc3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D11 compound treatment 0.195 -0.00119 -0.04 0.176 0.00345 0.2 0.115 0.568 1989054 ChemDiv2_008173 Cc1ccc(CSCc2ccc(o2)C(=O)NCc3ccco3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D12 compound treatment 0.182 -0.0142 -0.44 0.151 -0.0216 -1.24 -1.1888 -0.9012 1989055 ChemDiv2_008174 CSc1ccc(cc1)c2nc(CSCC(=O)N3C(C)CCCC3C)c(C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D13 compound treatment 0.171 -0.0252 -0.77 0.147 -0.0256 -1.48 -1.5913 -0.9547 1989056 ChemDiv2_008175 CCCCN(C)C(=O)Cn1nc(ccc1=O)c2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D14 compound treatment 0.18 -0.0162 -0.5 0.164 -0.00855 -0.49 -0.7013 -1.0 1989057 ChemDiv2_008176 Cc1nccc2[nH]c(=O)c(cc12)C(=O)N3CCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D15 compound treatment 0.185 -0.0112 -0.34 0.174 0.00145 0.08 -0.1841 -0.52 1989058 ChemDiv2_008177 Cc1ccc(CCN2CC(CC2=O)C(=O)NCCc3ccccc3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D16 compound treatment 0.18 -0.0162 -0.5 0.165 -0.00755 -0.44 -0.6605 -0.9978 1989059 ChemDiv2_008178 COc1ccc(cc1OC)c2nc(CSCC(=O)NC3CCN(Cc4ccccc4)CC3)c(C)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D17 compound treatment 0.194 -0.00219 -0.07 0.161 -0.0116 -0.67 -0.5194 -0.7745 1989060 ChemDiv2_008179 Cc1ccc(CN2C(CCC2=O)C(=O)NCc3ccc4OCOc4c3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D18 compound treatment 0.181 -0.0152 -0.47 0.16 -0.0126 -0.72 -0.8429 -0.9774 1989061 ChemDiv2_008180 CCOC(=O)N1CCC(CC1)NC(=O)c2cccnc2SC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D19 compound treatment 0.187 -0.00919 -0.28 0.173 4.48E-4 0.03 -0.1815 -0.6396 1989062 ChemDiv2_008181 CC1CCCCC1NC(=O)c2ccc(c(NC(=O)C)c2)S(=O)(=O)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D20 compound treatment 0.116 -0.0802 -2.47 0.114 -0.0586 -3.38 -4.1352 -0.988 1415325 ChemDiv2_008182 C=CCN(c1ccccc1)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D21 compound treatment 0.161 -0.0352 -1.08 0.141 -0.0316 -1.82 -2.0539 -0.969 1989063 ChemDiv2_008183 CN(Cc1ccco1)C(=O)Cn2nc(ccc2=O)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D22 compound treatment 0.172 -0.0242 -0.74 0.149 -0.0236 -1.36 -1.4879 -0.9597 1989064 ChemDiv2_008184 COc1ccc(cc1)C2C=C(Nc3nc4ccccc4n23)c5cccnc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D23 mock treatment 0.179 -0.0172 -0.53 0.164 -0.00855 -0.49 -0.723 -0.9994 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 D24 mock treatment 0.202 0.00581 0.18 0.186 0.0134 0.78 0.6757 0.8477 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E01 compound treatment 0.219 0.0228 0.7 0.194 0.0214 1.24 1.3721 0.9637 1989065 ChemDiv2_008185 Cc1nn2c(cc(C)nc2c1c3ccc(Cl)cc3)N4CCC(CC4)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E02 compound treatment 0.201 0.00481 0.15 0.16 -0.0126 -0.72 -0.408 -0.5514 1989066 ChemDiv2_008186 Cc1c(oc2ccc(cc12)S(=O)(=O)NC3CCCCC3)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E03 compound treatment 0.198 0.00181 0.06 0.176 0.00345 0.2 0.1803 0.8715 1212367 ChemDiv2_008187 CCOc1ccc(cc1)n2c(C)nc3cc(ccc23)C(=O)NC4CC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E04 compound treatment 0.193 -0.00319 -0.1 0.16 -0.0126 -0.72 -0.582 -0.7955 1989067 ChemDiv2_008188 CCCN(CCC)C(=O)CSc1ncccc1C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E05 compound treatment 0.188 -0.00819 -0.25 0.183 0.0104 0.6 0.2487 0.3803 1989068 ChemDiv2_008189 CCOC(=O)CN1C(=O)C(CC)Oc2ccc(Cl)cc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E06 compound treatment 0.193 -0.00319 -0.1 0.174 0.00145 0.08 -0.0102 -0.0789 1989069 ChemDiv2_008190 CCN(CC)S(=O)(=O)N1CCC(CC1)C(=O)N2CCCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E07 compound treatment 0.238 0.0418 1.29 0.202 0.0294 1.7 2.112 0.9905 1989070 ChemDiv2_008191 O=C(NCc1ccccc1)c2ccc3nc4SCCc4cc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E08 compound treatment 0.199 0.00281 0.09 0.168 -0.00455 -0.26 -0.1247 -0.4507 1989071 ChemDiv2_008192 CN1CCN(CC1)C(=O)C2CNc3cc(C)ccc3O2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E09 compound treatment 0.185 -0.0112 -0.34 0.174 0.00145 0.08 -0.1841 -0.52 1989072 ChemDiv2_008193 Cc1nccc2[nH]c(=O)c(cc12)C(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E10 compound treatment 0.194 -0.00219 -0.07 0.172 -5.52E-4 -0.03 -0.0701 -0.9417 1989073 ChemDiv2_008194 C=CCN1C(C(=O)NCc2cccnc2)c3ccccc3C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E11 compound treatment 0.19 -0.00619 -0.19 0.172 -5.52E-4 -0.03 -0.1571 -0.8142 1989074 ChemDiv2_008195 CCC(=O)N1C(CSC1c2ccc(OC)cc2)C(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E12 compound treatment 0.203 0.00681 0.21 0.21 0.0374 2.16 1.6776 0.772 1989075 ChemDiv2_008196 CCOc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(cc23)S(=O)(=O)N4CCCC4)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E13 compound treatment 0.181 -0.0152 -0.47 0.171 -0.00155 -0.09 -0.3937 -0.8277 1989076 ChemDiv2_008197 CN(C)CCNC(=O)c1cc(Sc2ccc(F)cc2)nc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E14 compound treatment 0.19 -0.00619 -0.19 0.185 0.0124 0.72 0.3739 0.5027 1989077 ChemDiv2_008198 Clc1ccc(CS(=O)(=O)Cc2ccc(o2)C(=O)N3CCCCCC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E15 compound treatment 0.244 0.0478 1.47 0.244 0.0714 4.13 3.9579 0.9034 1989078 ChemDiv2_008199 CC(C)CCNC(=O)c1cnn2c(O)cc(CSc3ccc(Cl)cc3)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E16 compound treatment 0.197 8.13E-4 0.02 0.179 0.00645 0.37 0.281 0.7529 1989079 ChemDiv2_008200 CC1(C)CC(=O)c2cc(OCC(=O)NCC=C)ccc2O1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E17 compound treatment 0.193 -0.00319 -0.1 0.197 0.0244 1.41 0.9292 0.6564 1989080 ChemDiv2_008201 CCc1nc2ccc(cc2nc1CC)C(=O)NC(C)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E18 compound treatment 0.183 -0.0132 -0.41 0.154 -0.0186 -1.07 -1.0445 -0.9116 1989081 ChemDiv2_008202 CC(=O)Nc1ccc(cc1)S(=O)(=O)N(CCCN2CCOCC2)Cc3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E19 compound treatment 0.178 -0.0182 -0.56 0.175 0.00245 0.14 -0.2955 -0.5122 1989082 ChemDiv2_008203 Cc1nc2c(cnn2c(C)c1Cc3ccccc3)C(=O)NCCCN4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E20 compound treatment 0.185 -0.0112 -0.34 0.16 -0.0126 -0.72 -0.7559 -0.942 1989083 ChemDiv2_008204 O=C(NCCCN1CCCCC1)c2ccc3n(cnc3c2)C4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E21 compound treatment 0.181 -0.0152 -0.47 0.153 -0.0196 -1.13 -1.1288 -0.9237 1989084 ChemDiv2_008205 CC(Sc1nc2nc(C)cc(C)n2n1)C(=O)NC3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E22 compound treatment 0.18 -0.0162 -0.5 0.163 -0.00955 -0.55 -0.7421 -0.9987 1989085 ChemDiv2_008206 O=C(Cn1nc(ccc1=O)c2ccccc2)NC3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E23 mock treatment 0.186 -0.0102 -0.31 0.154 -0.0186 -1.07 -0.9792 -0.8771 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 E24 mock treatment 0.216 0.0198 0.61 0.177 0.00445 0.26 0.6125 0.9263 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F01 compound treatment 0.2 0.00381 0.12 0.17 -0.00255 -0.15 -0.0213 -0.1131 1989086 ChemDiv2_008207 CC(C)NC(=O)C1CCCN(C1)S(=O)(=O)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F02 compound treatment 0.195 -0.00119 -0.04 0.157 -0.0156 -0.9 -0.661 -0.7352 1989087 ChemDiv2_008208 O=C(CC1Sc2ccccc2NC1=O)N3CCc4ccccc4C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F03 compound treatment 0.193 -0.00319 -0.1 0.163 -0.00955 -0.55 -0.4594 -0.8199 1989088 ChemDiv2_008209 CC(C)CCNC(=O)C1CN(CCC(C)C)C(=O)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F04 compound treatment 0.118 -0.0782 -2.4 0.103 -0.0696 -4.02 -4.541 -0.9699 1989089 ChemDiv2_008210 Cc1ccccc1NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccccc4)c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F05 compound treatment 0.195 -0.00119 -0.04 0.164 -0.00855 -0.49 -0.3751 -0.7573 1989090 ChemDiv2_008211 Fc1ccc(cc1Cl)N2CC(CC2=O)C(=O)NCC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F06 compound treatment 0.188 -0.00819 -0.25 0.167 -0.00555 -0.32 -0.4048 -0.9928 1989091 ChemDiv2_008212 CCN1CCN(CC1)C(=O)C2CCC(CNS(=O)(=O)c3ccc(NC(=O)C)cc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F07 compound treatment 0.195 -0.00119 -0.04 0.176 0.00345 0.2 0.115 0.568 1989092 ChemDiv2_008213 O=C(NCCN1CCc2ccccc2C1)C3CN(C4CCCC4)C(=O)C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F08 compound treatment 0.19 -0.00619 -0.19 0.168 -0.00455 -0.26 -0.3205 -0.9874 1989093 ChemDiv2_008214 COc1ccc(cc1)c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F09 compound treatment 0.187 -0.00919 -0.28 0.164 -0.00855 -0.49 -0.5491 -0.9649 1989094 ChemDiv2_008215 O=C(C1CCC(=O)N1C2CCCC2)N3CCC4(CC3)OCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F10 compound treatment 0.186 -0.0102 -0.31 0.164 -0.00855 -0.49 -0.5708 -0.9759 1989095 ChemDiv2_008216 CC1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)Cc3cccc(C)c3)o2)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F11 compound treatment 0.211 0.0148 0.46 0.181 0.00845 0.49 0.6672 0.9994 1989096 ChemDiv2_008217 Cc1ccc(CSCc2ccc(o2)C(=O)NCc3cccs3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F12 compound treatment 0.199 0.00281 0.09 0.188 0.0154 0.89 0.6921 0.772 1989097 ChemDiv2_008218 CC1CN(CCN1c2cccc(C)c2)C(=O)CN3CCOc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F13 compound treatment 0.179 -0.0172 -0.53 0.155 -0.0176 -1.01 -1.0906 -0.9539 1989098 ChemDiv2_008219 Clc1ccc(cc1)c2ccc(=O)n(CC(=O)NCCCN3CCCCC3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F14 compound treatment 0.181 -0.0152 -0.47 0.169 -0.00355 -0.21 -0.4753 -0.9318 1989099 ChemDiv2_008220 Cc1nccc2[nH]c(=O)c(cc12)C(=O)NCCN3CCN(CC3)c4cccc(Cl)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F15 compound treatment 0.191 -0.00519 -0.16 0.175 0.00245 0.14 -0.0128 -0.0601 1989100 ChemDiv2_008221 Fc1ccc(cc1)N2CCN(CC2)C(=O)C3CN(CCc4ccccc4)C(=O)C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F16 compound treatment 0.192 -0.00419 -0.13 0.187 0.0144 0.83 0.499 0.591 1989101 ChemDiv2_008222 COc1ccccc1c2c(C)nn3c(cc(C)nc23)N4CCC(CC4)C(=O)N 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F17 compound treatment 0.19 -0.00619 -0.19 0.168 -0.00455 -0.26 -0.3205 -0.9874 1989102 ChemDiv2_008223 CNC(=O)C1CCC(=O)N1Cc2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F18 compound treatment 0.189 -0.00719 -0.22 0.174 0.00145 0.08 -0.0972 -0.4111 1989103 ChemDiv2_008224 COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(OC)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F19 compound treatment 0.18 -0.0162 -0.5 0.173 4.48E-4 0.03 -0.3337 -0.6694 1989104 ChemDiv2_008225 CC(=O)Nc1cc(ccc1S(=O)(=O)c2ccc(Cl)cc2)C(=O)NCCc3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F20 compound treatment 0.158 -0.0382 -1.17 0.153 -0.0196 -1.13 -1.629 -0.9998 1737255 ChemDiv2_008226 O=C(NCc1ccccc1)c2c[nH]c3ccc(cc3c2=O)S(=O)(=O)N4CCC5(CC4)OCCO5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F21 compound treatment 0.194 -0.00219 -0.07 0.164 -0.00855 -0.49 -0.3968 -0.7961 1989105 ChemDiv2_008227 Fc1ccc(cc1)N2CCN(CC2)C(=O)C3CCC(=O)N3Cc4ccccc4Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F22 compound treatment 0.178 -0.0182 -0.56 0.161 -0.0116 -0.67 -0.8673 -0.9962 1989106 ChemDiv2_008228 Clc1cccc(c1)C2C=C(Nc3nc4ccccc4n23)c5cccnc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F23 mock treatment 0.185 -0.0112 -0.34 0.166 -0.00655 -0.38 -0.5109 -0.9989 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 F24 mock treatment 0.193 -0.00319 -0.1 0.179 0.00645 0.37 0.194 0.5038 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G01 compound treatment 0.194 -0.00219 -0.07 0.17 -0.00255 -0.15 -0.1518 -0.9369 1288469 ChemDiv2_008229 Brc1ccccc1n2c(SCC#N)nc3[nH]ncc3c2=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G02 compound treatment 0.189 -0.00719 -0.22 0.173 4.48E-4 0.03 -0.138 -0.62 1989107 ChemDiv2_008230 CCN(CC)S(=O)(=O)N1CCC(CC1)C(=O)NCc2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G03 compound treatment 0.197 8.13E-4 0.02 0.166 -0.00655 -0.38 -0.2499 -0.659 1297603 ChemDiv2_008231 COc1ccc(OC)c(NC(=O)c2cc(ccc2F)S(=O)(=O)NCC3COc4ccccc4O3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G04 compound treatment 0.191 -0.00519 -0.16 0.166 -0.00655 -0.38 -0.3804 -0.9263 1989108 ChemDiv2_008232 NS(=O)(=O)c1ccc(CCNC(=O)CSc2ncccc2C(=O)O)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G05 compound treatment 0.187 -0.00919 -0.28 0.169 -0.00355 -0.21 -0.3449 -0.9876 1989109 ChemDiv2_008233 CCN1C(=O)c2ccccc2Sc3ccc(cc13)C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G06 compound treatment 0.189 -0.00719 -0.22 0.17 -0.00255 -0.15 -0.2605 -0.9806 1989110 ChemDiv2_008234 CCN(CC)S(=O)(=O)N1CCC(CC1)C(=O)NC2CCCc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G07 compound treatment 0.143 -0.0532 -1.64 0.134 -0.0386 -2.23 -2.7312 -0.9885 1989111 ChemDiv2_008235 Cc1ccc(CCNC(=O)c2cnc3ccc(cc3c2Cl)S(=O)(=O)N4CCOCC4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G08 compound treatment 0.188 -0.00819 -0.25 0.167 -0.00555 -0.32 -0.4048 -0.9928 1989112 ChemDiv2_008236 O=C(NCC1CCCO1)C2CCN(CC2)S(=O)(=O)N3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G09 compound treatment 0.192 -0.00419 -0.13 0.173 4.48E-4 0.03 -0.0728 -0.5539 1989113 ChemDiv2_008237 Cc1ccc(cc1)S(=O)(=O)N2CCC(=CC2)C(=O)NCC3CCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G10 compound treatment 0.175 -0.0212 -0.65 0.155 -0.0176 -1.01 -1.1776 -0.9772 1989114 ChemDiv2_008238 CN(CCNC(=O)c1ccc(Sc2ccc(F)cc2)c(NC(=O)C)c1)Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G11 compound treatment 0.194 -0.00219 -0.07 0.167 -0.00555 -0.32 -0.2743 -0.8372 1989115 ChemDiv2_008239 CCC(=O)N1C(CSC1c2ccc(OC)cc2)C(=O)NCc3ccc(OC)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G12 compound treatment 0.196 -1.87E-4 -0.01 0.179 0.00645 0.37 0.2593 0.6961 1989116 ChemDiv2_008240 CC(=O)Nc1cc(ccc1Sc2ccc(C)cc2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G13 compound treatment 0.176 -0.0202 -0.62 0.164 -0.00855 -0.49 -0.7883 -0.9936 1989117 ChemDiv2_008241 CC1CCC(CC1)NC(=O)c2ccc3SCC(=O)Nc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G14 compound treatment 0.191 -0.00519 -0.16 0.183 0.0104 0.6 0.3139 0.5029 1989118 ChemDiv2_008242 CN(Cc1ccccc1)C(=O)c2ccc(CS(=O)(=O)Cc3ccc(Cl)cc3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G15 compound treatment 0.184 -0.0122 -0.37 0.166 -0.00655 -0.38 -0.5326 -1.0 1483330 ChemDiv2_008243 O=C(NC1CC1)c2cc(nc3ccccc23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G16 compound treatment 0.189 -0.00719 -0.22 0.174 0.00145 0.08 -0.0972 -0.4111 1989119 ChemDiv2_008244 CCOC(=O)c1cccnc1SCC(=O)NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G17 compound treatment 0.185 -0.0112 -0.34 0.161 -0.0116 -0.67 -0.7151 -0.9525 1989120 ChemDiv2_008245 CN(C)CCNC(=O)c1ccc2nc(C)c(C)nc2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G18 compound treatment 0.181 -0.0152 -0.47 0.169 -0.00355 -0.21 -0.4753 -0.9318 1989121 ChemDiv2_008246 CCC1Oc2ccccc2N(CC(=O)N(C)Cc3ccccc3)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G19 compound treatment 0.193 -0.00319 -0.1 0.172 -5.52E-4 -0.03 -0.0919 -0.8911 1989122 ChemDiv2_008247 Cc1c(Cl)cccc1NC(=O)CN2C(=O)C3(OCCCO3)c4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G20 compound treatment 0.189 -0.00719 -0.22 0.178 0.00545 0.31 0.0662 0.1722 1989123 ChemDiv2_008248 CCC(Oc1ccc2OC(C)(C)CC(=O)c2c1)C(=O)NCc3ccco3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G21 compound treatment 0.181 -0.0152 -0.47 0.157 -0.0156 -0.9 -0.9654 -0.9536 1989124 ChemDiv2_008249 Cc1cc(C)n2nc(SCCC(=O)NCc3ccccc3)nc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G22 compound treatment 0.179 -0.0172 -0.53 0.164 -0.00855 -0.49 -0.723 -0.9994 1989125 ChemDiv2_008250 COc1ccc(CCNC(=O)Cn2nc(ccc2=O)c3ccccc3)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G23 mock treatment 0.182 -0.0142 -0.44 0.161 -0.0116 -0.67 -0.7803 -0.9788 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 G24 mock treatment 0.205 0.00881 0.27 0.18 0.00745 0.43 0.4958 0.9752 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H01 compound treatment 0.197 8.13E-4 0.02 0.174 0.00145 0.08 0.0768 0.8799 1989126 ChemDiv2_008251 O=C(NC1CC1)C2CCN(CC2)S(=O)(=O)N3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H02 compound treatment 0.191 -0.00519 -0.16 0.162 -0.0106 -0.61 -0.5438 -0.8631 1989127 ChemDiv2_008252 CN1CCN(CC1)C(=O)C2CCC(=O)N2Cc3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H03 compound treatment 0.187 -0.00919 -0.28 0.161 -0.0116 -0.67 -0.6716 -0.9269 1989128 ChemDiv2_008253 Clc1ccccc1CSCc2ccc(o2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H04 compound treatment 0.19 -0.00619 -0.19 0.148 -0.0246 -1.42 -1.1373 -0.7949 1989129 ChemDiv2_008254 O=C(NC1CC1)c2cc(nc3ccc(cc23)S(=O)(=O)N4CCCCCC4)c5cccnc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H05 compound treatment 0.188 -0.00819 -0.25 0.177 0.00445 0.26 0.0036 0.0101 1989130 ChemDiv2_008255 CCC(C)N1CC(CC1=O)C(=O)NCCc2ccc(Cl)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H06 compound treatment 0.178 -0.0182 -0.56 0.155 -0.0176 -1.01 -1.1124 -0.9607 1989131 ChemDiv2_008256 COc1ccc(cc1)N2CCN(CCCNC(=O)C3CCN(CC3)S(=O)(=O)N4CCOCC4)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H07 compound treatment 0.196 -1.87E-4 -0.01 0.176 0.00345 0.2 0.1368 0.6863 1989132 ChemDiv2_008257 CN(CCNC(=O)C1CN(C2CCCC2)C(=O)C1)Cc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H08 compound treatment 0.179 -0.0172 -0.53 0.152 -0.0206 -1.19 -1.2131 -0.9336 1989133 ChemDiv2_008258 Clc1cccc(CSCc2ccc(o2)C(=O)NCc3ccccn3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H09 compound treatment 0.19 -0.00619 -0.19 0.166 -0.00655 -0.38 -0.4021 -0.9494 1989134 ChemDiv2_008259 O=C(NCc1cccs1)C2CCC(=O)N2C3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H10 compound treatment 0.185 -0.0112 -0.34 0.165 -0.00755 -0.44 -0.5517 -0.9931 1989135 ChemDiv2_008260 O=C(NC1CC1)c2ccc(CS(=O)(=O)c3ccccc3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H11 compound treatment 0.191 -0.00519 -0.16 0.181 0.00845 0.49 0.2322 0.4524 1989136 ChemDiv2_008261 Cc1ccc(CSCc2ccc(o2)C(=O)NC3CC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H12 compound treatment 0.198 0.00181 0.06 0.181 0.00845 0.49 0.3845 0.7828 1989137 ChemDiv2_008262 CC(CCc1ccccc1)NC(=O)CN2CCOc3ccccc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H13 compound treatment 0.196 -1.87E-4 -0.01 0.186 0.0134 0.78 0.5452 0.7018 1989138 ChemDiv2_008263 CC(C)NC(=O)c1ccc(CSCc2cccc(C)c2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H14 compound treatment 0.189 -0.00719 -0.22 0.168 -0.00455 -0.26 -0.3422 -0.9963 1989139 ChemDiv2_008264 Cc1nccc2[nH]c(=O)c(cc12)C(=O)NC3CCCc4ccccc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H15 compound treatment 0.193 -0.00319 -0.1 0.179 0.00645 0.37 0.194 0.5038 1989140 ChemDiv2_008265 O=C(NCCc1ccccc1)C2CN(CCc3ccccc3)C(=O)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H16 compound treatment 0.178 -0.0182 -0.56 0.161 -0.0116 -0.67 -0.8673 -0.9962 1989141 ChemDiv2_008266 CC(N1CCC(CNC(=O)c2ccc(CS(=O)(=O)c3ccccc3C)o2)C1)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H17 compound treatment 0.194 -0.00219 -0.07 0.184 0.0114 0.66 0.42 0.6319 1989142 ChemDiv2_008267 CCCCN1CC(CC1=O)C(=O)NCCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H18 compound treatment 0.182 -0.0142 -0.44 0.178 0.00545 0.31 -0.086 -0.1599 1989143 ChemDiv2_008268 CCOC(=O)N1CCN(CC1)C(=O)CCC(=O)c2ccc(OC)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H19 compound treatment 0.184 -0.0122 -0.37 0.168 -0.00455 -0.26 -0.4509 -0.9849 1989144 ChemDiv2_008269 CCCS(=O)(=O)N1CCCC(C1)C(=O)NCC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H20 compound treatment 0.172 -0.0242 -0.74 0.159 -0.0136 -0.78 -1.0795 -0.9997 1989145 ChemDiv2_008270 CC1CCN(CC1)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccc(C)cc4)c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H21 compound treatment 0.182 -0.0142 -0.44 0.172 -5.52E-4 -0.03 -0.3311 -0.7567 1989146 ChemDiv2_008271 CNC(=O)C1CCC(=O)N1Cc2ccccc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H22 compound treatment 0.181 -0.0152 -0.47 0.161 -0.0116 -0.67 -0.8021 -0.9848 1989147 ChemDiv2_008272 Fc1ccc(cc1)C2C3=C(CCCC3=O)Nc4nc5ccccc5n24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H23 mock treatment 0.181 -0.0152 -0.47 0.174 0.00145 0.08 -0.2711 -0.5714 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 H24 mock treatment 0.201 0.00481 0.15 0.178 0.00545 0.31 0.3272 0.9408 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I01 compound treatment 0.208 0.0118 0.36 0.182 0.00945 0.55 0.6428 0.9804 1736990 ChemDiv2_008273 C=CCN(C(=O)CSc1nc2[nH]ncc2c(=O)n1c3ccccc3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I02 compound treatment 0.193 -0.00319 -0.1 0.172 -5.52E-4 -0.03 -0.0919 -0.8911 1989148 ChemDiv2_008274 CCN(CC)S(=O)(=O)N1CCC(CC1)C(=O)NCCC2=CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I03 compound treatment 0.192 -0.00419 -0.13 0.169 -0.00355 -0.21 -0.2361 -0.9748 1214949 ChemDiv2_008275 Cc1nc2cc(ccc2n1c3cccc(C)c3)C(=O)N4CCC5(CC4)OCCO5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I04 compound treatment 0.191 -0.00519 -0.16 0.169 -0.00355 -0.21 -0.2579 -0.9923 1989149 ChemDiv2_008276 CC1CC(C)CN(C1)C(=O)CSc2ncccc2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I05 compound treatment 0.189 -0.00719 -0.22 0.174 0.00145 0.08 -0.0972 -0.4111 1989150 ChemDiv2_008277 OC(=O)CN1C(=O)COc2ccccc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I06 compound treatment 0.194 -0.00219 -0.07 0.163 -0.00955 -0.55 -0.4377 -0.7875 1989151 ChemDiv2_008278 CCN(CC)S(=O)(=O)N1CCC(CC1)C(=O)NCc2ccco2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I07 compound treatment 0.181 -0.0152 -0.47 0.176 0.00345 0.2 -0.1894 -0.3731 1989152 ChemDiv2_008279 Cc1nn2c(cc(C)nc2c1c3ccc(Cl)cc3)N4CCC5(CC4)OCCO5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I08 compound treatment 0.194 -0.00219 -0.07 0.168 -0.00455 -0.26 -0.2335 -0.8603 1989153 ChemDiv2_008280 COc1ccc(NC(=O)c2oc3ccc(cc3c2C)S(=O)(=O)N(C)C4CCCCC4)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I09 compound treatment 0.159 -0.0372 -1.14 0.151 -0.0216 -1.24 -1.6889 -0.9991 1989154 ChemDiv2_008281 CN1CCSc2ccc(cc12)C(=O)NC3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I10 compound treatment 0.19 -0.00619 -0.19 0.183 0.0104 0.6 0.2922 0.4617 1989155 ChemDiv2_008282 CC(=O)Nc1cc(ccc1Sc2ccc(F)cc2)C(=O)N3CCC4(CC3)OCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I11 compound treatment 0.194 -0.00219 -0.07 0.178 0.00545 0.31 0.1749 0.5437 1989156 ChemDiv2_008283 OC(=O)c1c2CCCCc2nc3ccc(cc13)S(=O)(=O)N4CCC(CC4)C(=O)NCc5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I12 compound treatment 0.192 -0.00419 -0.13 0.193 0.0204 1.18 0.7441 0.6263 1989157 ChemDiv2_008284 CCN1C(=O)c2ccccc2Sc3ccc(cc13)C(=O)N4CCC5(CC4)OCCO5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I13 compound treatment 0.2 0.00381 0.12 0.178 0.00545 0.31 0.3054 0.9095 1989158 ChemDiv2_008285 Cc1ccc(CNC(=O)Cc2nc3nc(C)cc(C)n3n2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I14 compound treatment 0.2 0.00381 0.12 0.193 0.0204 1.18 0.9181 0.7735 1989159 ChemDiv2_008286 CC1CCCCC1NC(=O)c2ccc(CS(=O)(=O)Cc3ccc(Cl)cc3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I15 compound treatment 0.188 -0.00819 -0.25 0.176 0.00345 0.2 -0.0372 -0.1159 1436117 ChemDiv2_008287 O=C(NCC1CCCO1)c2cc(nc3ccccc23)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I16 compound treatment 0.189 -0.00719 -0.22 0.174 0.00145 0.08 -0.0972 -0.4111 1989160 ChemDiv2_008288 COC(=O)c1ccccc1S(=O)(=O)N(CCCN2CCOCC2)Cc3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I17 compound treatment 0.191 -0.00519 -0.16 0.175 0.00245 0.14 -0.0128 -0.0601 1989161 ChemDiv2_008289 Cc1nc2ccc(cc2nc1C)C(=O)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I18 compound treatment 0.197 8.13E-4 0.02 0.182 0.00945 0.55 0.4036 0.7387 1989162 ChemDiv2_008290 CCC(Oc1ccc2OC(C)(C)CC(=O)c2c1)C(=O)NCCN3CCCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I19 compound treatment 0.189 -0.00719 -0.22 0.175 0.00245 0.14 -0.0563 -0.2146 1989163 ChemDiv2_008291 CCC(N1C(=O)C2(OCCCO2)c3ccccc13)C(=O)Nc4cccc(Cl)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I20 compound treatment 0.194 -0.00219 -0.07 0.186 0.0134 0.78 0.5017 0.6435 1989164 ChemDiv2_008292 O=C(NCCc1ccccc1)C2CN(C3CCCCCC3)C(=O)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I21 compound treatment 0.187 -0.00919 -0.28 0.161 -0.0116 -0.67 -0.6716 -0.9269 1989165 ChemDiv2_008293 O=C(NCCN1CCOCC1)c2cc(nc3ccccc23)c4ccncc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I22 compound treatment 0.181 -0.0152 -0.47 0.167 -0.00555 -0.32 -0.557 -0.9832 1989166 ChemDiv2_008294 O=C(Cn1nc(ccc1=O)c2ccccc2)NCCCN3CCC(Cc4ccccc4)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I23 mock treatment 0.186 -0.0102 -0.31 0.16 -0.0126 -0.72 -0.7342 -0.9296 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 I24 mock treatment 0.194 -0.00219 -0.07 0.184 0.0114 0.66 0.42 0.6319 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J01 compound treatment 0.194 -0.00219 -0.07 0.165 -0.00755 -0.44 -0.356 -0.8066 1989167 ChemDiv2_008295 CC1CCCN(CCCNC(=O)Cn2nc(ccc2=O)c3ccccc3)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J02 compound treatment 0.184 -0.0122 -0.37 0.161 -0.0116 -0.67 -0.7368 -0.9628 1989168 ChemDiv2_008296 Fc1ccc(CN2C(CCC2=O)C(=O)NCCN3CCOCC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J03 compound treatment 0.182 -0.0142 -0.44 0.163 -0.00955 -0.55 -0.6986 -0.9933 1989169 ChemDiv2_008297 CS(=O)(=O)N1CCCC(C1)C(=O)NCCCN2CCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J04 compound treatment 0.186 -0.0102 -0.31 0.156 -0.0166 -0.96 -0.8976 -0.8922 1989170 ChemDiv2_008298 COc1ccccc1N2CCN(CC2)C(=O)c3ccc4Sc5ccccc5C(=O)N(CC=C)c4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J05 compound treatment 0.184 -0.0122 -0.37 0.157 -0.0156 -0.9 -0.9002 -0.9249 1989171 ChemDiv2_008299 CCC(C)N1CC(CC1=O)C(=O)NCc2ccc3OCOc3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J06 compound treatment 0.201 0.00481 0.15 0.171 -0.00155 -0.09 0.0413 0.2386 1989172 ChemDiv2_008300 COc1ccc(NC(=O)CN2C(=O)c3ccccc3Sc4ccc(cc24)C(=O)N5CCCC5)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J07 compound treatment 0.183 -0.0132 -0.41 0.166 -0.00655 -0.38 -0.5544 -0.9994 1989173 ChemDiv2_008301 COc1ccc(CN2CC(CC2=O)C(=O)NC3CCCCC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J08 compound treatment 0.183 -0.0132 -0.41 0.153 -0.0196 -1.13 -1.0853 -0.9045 1989174 ChemDiv2_008302 Clc1cccc(CSCc2ccc(o2)C(=O)NCCCN3CCCC3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J09 compound treatment 0.188 -0.00819 -0.25 0.169 -0.00355 -0.21 -0.3231 -0.9948 1989175 ChemDiv2_008303 CCOc1ccc(CNC(=O)C2CCC(=O)N2C3CCCC3)cc1OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J10 compound treatment 0.183 -0.0132 -0.41 0.162 -0.0106 -0.61 -0.7177 -0.9804 1989176 ChemDiv2_008304 Cc1oc(nc1CSCC(=O)N2CCC(CC2)C(=O)N)c3ccccc3C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J11 compound treatment 0.193 -0.00319 -0.1 0.165 -0.00755 -0.44 -0.3777 -0.8449 1989177 ChemDiv2_008305 Cc1ccc(CS(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J12 compound treatment 0.19 -0.00619 -0.19 0.164 -0.00855 -0.49 -0.4838 -0.914 1989178 ChemDiv2_008306 O=C(CN1CCOc2ccccc12)NCc3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J13 compound treatment 0.184 -0.0122 -0.37 0.166 -0.00655 -0.38 -0.5326 -1.0 1989179 ChemDiv2_008307 CC(C)CCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2C)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J14 compound treatment 0.178 -0.0182 -0.56 0.165 -0.00755 -0.44 -0.7039 -0.9924 1989180 ChemDiv2_008308 NC(=O)C1CCN(CC1)C(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J15 compound treatment 0.189 -0.00719 -0.22 0.156 -0.0166 -0.96 -0.8323 -0.8482 1989181 ChemDiv2_008309 O=C(NCC1CCCO1)C2CN(CCc3ccccc3)C(=O)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J16 compound treatment 0.176 -0.0202 -0.62 0.159 -0.0136 -0.78 -0.9925 -0.9934 1989182 ChemDiv2_008310 COc1ccc(OC)c(CCNC(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J17 compound treatment 0.182 -0.0142 -0.44 0.159 -0.0136 -0.78 -0.862 -0.9619 1989183 ChemDiv2_008311 CNC(=O)C1CN(C(=O)C1)c2ccc(F)c(Cl)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J18 compound treatment 0.191 -0.00519 -0.16 0.164 -0.00855 -0.49 -0.4621 -0.8902 1678833 ChemDiv2_008312 COC(=O)Cc1nc(N2CCC(C)CC2)c3c4CCCCc4sc3n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J19 compound treatment 0.184 -0.0122 -0.37 0.172 -5.52E-4 -0.03 -0.2876 -0.7645 1989184 ChemDiv2_008313 CC(C)CCN1CC(CC1=O)C(=O)N2CCN(CC2)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J20 compound treatment 0.156 -0.0402 -1.24 0.142 -0.0306 -1.76 -2.1217 -0.9848 1989185 ChemDiv2_008314 CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCc3ccc(F)cc3)c(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J21 compound treatment 0.187 -0.00919 -0.28 0.159 -0.0136 -0.78 -0.7533 -0.9052 1989186 ChemDiv2_008315 Clc1ccccc1CN2C(CCC2=O)C(=O)NCc3ccc4OCOc4c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J22 compound treatment 0.178 -0.0182 -0.56 0.157 -0.0156 -0.9 -1.0307 -0.974 1989187 ChemDiv2_008316 COc1ccc(cc1OC)C2C(=C(C)Nc3nc4ccccc4n23)C(=O)N(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J23 mock treatment 0.187 -0.00919 -0.28 0.162 -0.0106 -0.61 -0.6308 -0.9389 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 J24 mock treatment 0.214 0.0178 0.55 0.168 -0.00455 -0.26 0.2015 0.3316 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K01 compound treatment 0.197 8.13E-4 0.02 0.176 0.00345 0.2 0.1585 0.7896 1399753 ChemDiv2_008317 CCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2c4ccccc4OC)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K02 compound treatment 0.199 0.00281 0.09 0.174 0.00145 0.08 0.1203 0.9999 1989188 ChemDiv2_008318 CCN(CC)S(=O)(=O)N1CCC(CC1)C(=O)NCc2ccccc2Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K03 compound treatment 0.188 -0.00819 -0.25 0.165 -0.00755 -0.44 -0.4865 -0.9659 1989189 ChemDiv2_008319 OC(=O)Cc1c(nc2ccccc2c1C(=O)O)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K04 compound treatment 0.191 -0.00519 -0.16 0.174 0.00145 0.08 -0.0537 -0.2979 1989190 ChemDiv2_008320 CCN(C(=O)CSc1ncccc1C(=O)O)c2cccc(C)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K05 compound treatment 0.19 -0.00619 -0.19 0.154 -0.0186 -1.07 -0.8923 -0.8199 1989191 ChemDiv2_008321 CCC1Oc2ccccc2N(Cc3ccccc3Cl)C1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K06 compound treatment 0.199 0.00281 0.09 0.182 0.00945 0.55 0.4471 0.8091 1989192 ChemDiv2_008322 C=CCSc1ncccc1C(=O)NCc2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K07 compound treatment 0.178 -0.0182 -0.56 0.17 -0.00255 -0.15 -0.4997 -0.8639 1989193 ChemDiv2_008323 Cc1oc(nc1CN2CCCCC2)c3cccc(C)c3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K08 compound treatment 0.174 -0.0222 -0.68 0.15 -0.0226 -1.3 -1.4036 -0.9545 1989194 ChemDiv2_008324 Cc1ccc2[nH]c(nc2c1)N3CCC(CC3)C(=O)NCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K09 compound treatment 0.185 -0.0112 -0.34 0.166 -0.00655 -0.38 -0.5109 -0.9989 1989195 ChemDiv2_008325 CN1CCSc2ccc(cc12)C(=O)Nc3cc(F)ccc3F 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K10 compound treatment 0.19 -0.00619 -0.19 0.182 0.00945 0.55 0.2513 0.4349 1989196 ChemDiv2_008326 CCOC(=O)c1cccnc1SCC(=O)Nc2cc(OC)ccc2OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K11 compound treatment 0.205 0.00881 0.27 0.183 0.0104 0.6 0.6184 0.9347 1989197 ChemDiv2_008327 CCCNC(=O)C1CCN(CC1)c2nc3ccc(CC)cc3s2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K12 compound treatment 0.192 -0.00419 -0.13 0.185 0.0124 0.72 0.4173 0.5714 1989198 ChemDiv2_008328 CCN1C(=O)c2ccccc2Sc3ccc(cc13)C(=O)NC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K13 compound treatment 0.189 -0.00719 -0.22 0.165 -0.00755 -0.44 -0.4647 -0.9504 1989199 ChemDiv2_008329 COc1ccc(cc1)c2nc3ccc(cc3nc2c4ccc(OC)cc4)C(=O)NC5CC5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K14 compound treatment 0.191 -0.00519 -0.16 0.168 -0.00455 -0.26 -0.2987 -0.9713 1989200 ChemDiv2_008330 O=C(CN1C(=O)CSc2ccccc12)NCCC3=CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K15 compound treatment 0.183 -0.0132 -0.41 0.17 -0.00255 -0.15 -0.391 -0.9061 1989201 ChemDiv2_008331 Cc1cc(C)n2nc(SCC(=O)NC3CCCc4ccccc34)nc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K16 compound treatment 0.183 -0.0132 -0.41 0.159 -0.0136 -0.78 -0.8403 -0.9531 1989202 ChemDiv2_008332 Clc1ccc(cc1)S(=O)(=O)N(CCCN2CCOCC2)Cc3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K17 compound treatment 0.185 -0.0112 -0.34 0.162 -0.0106 -0.61 -0.6742 -0.9634 1989203 ChemDiv2_008333 Cc1nc2ccc(cc2nc1C)C(=O)NCC3COc4ccccc4O3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K18 compound treatment 0.19 -0.00619 -0.19 0.175 0.00245 0.14 -0.0346 -0.1458 1989204 ChemDiv2_008334 CC(C)CCNC(=O)c1ccc2n(cnc2c1)C3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K19 compound treatment 0.178 -0.0182 -0.56 0.165 -0.00755 -0.44 -0.7039 -0.9924 1989205 ChemDiv2_008335 COc1ccc(OC)c(NC(=O)CN2C(=O)C3(OCCCO3)c4ccccc24)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K20 compound treatment 0.187 -0.00919 -0.28 0.173 4.48E-4 0.03 -0.1815 -0.6396 1989206 ChemDiv2_008336 O=C(NCc1ccccc1)C2CN(C3CCCCCC3)C(=O)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K21 compound treatment 0.182 -0.0142 -0.44 0.161 -0.0116 -0.67 -0.7803 -0.9788 1989207 ChemDiv2_008337 O=C(NCC1COc2ccccc2O1)c3cc(nc4ccccc34)c5ccncc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K22 compound treatment 0.172 -0.0242 -0.74 0.148 -0.0246 -1.42 -1.5287 -0.9547 1989208 ChemDiv2_008338 O=C(Cn1nc(ccc1=O)c2ccccc2)NCCCN3CCc4ccccc4C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K23 mock treatment 0.183 -0.0132 -0.41 0.163 -0.00955 -0.55 -0.6769 -0.9885 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 K24 mock treatment 0.197 8.13E-4 0.02 0.186 0.0134 0.78 0.5669 0.7295 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L01 compound treatment 0.186 -0.0102 -0.31 0.168 -0.00455 -0.26 -0.4074 -0.9962 1989209 ChemDiv2_008339 CC1CCCCN1CCNC(=O)Cn2nc(ccc2=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L02 compound treatment 0.192 -0.00419 -0.13 0.168 -0.00455 -0.26 -0.277 -0.9461 1989210 ChemDiv2_008340 O=C(NC1CCCC1)c2ccc3n(cnc3c2)C4CCCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L03 compound treatment 0.188 -0.00819 -0.25 0.173 4.48E-4 0.03 -0.1597 -0.6311 1989211 ChemDiv2_008341 CS(=O)(=O)N1CCCC(C1)C(=O)N2CCC3(CC2)OCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L04 compound treatment 0.194 -0.00219 -0.07 0.192 0.0194 1.12 0.7467 0.6636 1989212 ChemDiv2_008342 O=C(N1CCN(CC1)c2ccccc2)c3coc4nc5ccccc5nc34 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L05 compound treatment 0.2 0.00381 0.12 0.188 0.0154 0.89 0.7139 0.7932 1989213 ChemDiv2_008343 O=C(NCc1ccc2OCOc2c1)C3CN(C4CCCCCCC4)C(=O)C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L06 compound treatment 0.192 -0.00419 -0.13 0.188 0.0154 0.89 0.5399 0.5988 1989214 ChemDiv2_008344 CC(NC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L07 compound treatment 0.193 -0.00319 -0.1 0.193 0.0204 1.18 0.7658 0.6462 1989215 ChemDiv2_008345 C=CCNC(=O)C1CCN(CC1)S(=O)(=O)N2CCC3(CC2)OCCO3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L08 compound treatment 0.197 8.13E-4 0.02 0.182 0.00945 0.55 0.4036 0.7387 1989216 ChemDiv2_008346 CCCC(=O)Nc1cc(ccc1S(=O)(=O)c2ccc(Cl)cc2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L09 compound treatment 0.201 0.00481 0.15 0.189 0.0164 0.95 0.7764 0.8075 1989217 ChemDiv2_008347 CCCC(=O)Nc1cc(ccc1S(=O)(=O)c2ccc(C)cc2)C(=O)N3CCC4(CC3)OCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L10 compound treatment 0.188 -0.00819 -0.25 0.166 -0.00655 -0.38 -0.4456 -0.9804 1989218 ChemDiv2_008348 CN(CCC#N)c1cc(C)nc2c(c(C)nn12)c3ccc(Cl)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L11 compound treatment 0.191 -0.00519 -0.16 0.17 -0.00255 -0.15 -0.217 -0.9992 1989219 ChemDiv2_008349 Cc1ccc(CS(=O)(=O)Cc2ccc(o2)C(=O)NCC3CCCO3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L12 compound treatment 0.196 -1.87E-4 -0.01 0.179 0.00645 0.37 0.2593 0.6961 1989220 ChemDiv2_008350 O=C(CN1CCOc2ccccc12)NC3CCN(Cc4ccccc4)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L13 compound treatment 0.197 8.13E-4 0.02 0.187 0.0144 0.83 0.6078 0.728 1989221 ChemDiv2_008351 CC(NC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2C)o1)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L14 compound treatment 0.183 -0.0132 -0.41 0.163 -0.00955 -0.55 -0.6769 -0.9885 1989222 ChemDiv2_008352 CN(C)CCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L15 compound treatment 0.187 -0.00919 -0.28 0.179 0.00645 0.37 0.0636 0.136 1989223 ChemDiv2_008353 O=C(NCCCN1CCCCC1)C2CN(C3CCCCC3)C(=O)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L16 compound treatment 0.191 -0.00519 -0.16 0.163 -0.00955 -0.55 -0.5029 -0.8757 1989224 ChemDiv2_008354 Cc1oc(nc1CS(=O)CC(=O)Nc2ccc(F)cc2C)c3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L17 compound treatment 0.189 -0.00719 -0.22 0.194 0.0214 1.24 0.7197 0.5719 1989225 ChemDiv2_008355 CC(=O)Nc1cc(ccc1S(=O)(=O)c2ccc(Cl)cc2)C(=O)NC3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L18 compound treatment 0.19 -0.00619 -0.19 0.167 -0.00555 -0.32 -0.3613 -0.969 1989226 ChemDiv2_008356 CCOC(=O)c1cc(C)n(CCc2ccccc2)c1C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L19 compound treatment 0.187 -0.00919 -0.28 0.183 0.0104 0.6 0.2269 0.3406 1989227 ChemDiv2_008357 CC(C)NC(=O)C1CCC(=O)N1Cc2ccc(F)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L20 compound treatment 0.17 -0.0262 -0.81 0.163 -0.00955 -0.55 -0.9596 -0.983 1989228 ChemDiv2_008358 O=C(NCCc1ccccc1)c2c[nH]c3ccc(cc3c2=O)S(=O)(=O)N4CCOCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L21 compound treatment 0.185 -0.0112 -0.34 0.162 -0.0106 -0.61 -0.6742 -0.9634 1989229 ChemDiv2_008359 Clc1ccccc1CN2C(CCC2=O)C(=O)NCCCN3CCOCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L22 compound treatment 0.184 -0.0122 -0.37 0.152 -0.0206 -1.19 -1.1044 -0.8872 1989230 ChemDiv2_008360 CCC1=C(C(c2ccccc2OC)n3ncnc3N1)C(=O)OC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L23 mock treatment 0.191 -0.00519 -0.16 0.162 -0.0106 -0.61 -0.5438 -0.8631 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 L24 mock treatment 0.187 -0.00919 -0.28 0.177 0.00445 0.26 -0.0181 -0.0474 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M01 compound treatment 0.204 0.00781 0.24 0.175 0.00245 0.14 0.2699 0.9681 1440390 ChemDiv2_008361 COC(=O)c1cn(nc1N)C(=O)c2cc(OC)cc(OC)c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M02 compound treatment 0.194 -0.00219 -0.07 0.179 0.00645 0.37 0.2158 0.5702 1989231 ChemDiv2_008362 CCN(CC)S(=O)(=O)N1CCC(CC1)C(=O)NCc2ccc(C)cc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M03 compound treatment 0.183 -0.0132 -0.41 0.171 -0.00155 -0.09 -0.3502 -0.843 1989232 ChemDiv2_008363 Cc1ccc(cc1)c2nc3ccccc3c(C(=O)O)c2CC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M04 compound treatment 0.195 -0.00119 -0.04 0.164 -0.00855 -0.49 -0.3751 -0.7573 1989233 ChemDiv2_008364 CCC1CCCCN1C(=O)CSc2ncccc2C(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M05 compound treatment 0.192 -0.00419 -0.13 0.167 -0.00555 -0.32 -0.3178 -0.9197 1989234 ChemDiv2_008365 Cn1cc(CN2CCN(CC2)c3ccccc3)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M06 compound treatment 0.188 -0.00819 -0.25 0.165 -0.00755 -0.44 -0.4865 -0.9659 1989235 ChemDiv2_008366 CC(C)NC(=O)C1CCN(CC1)S(=O)(=O)N2CCCCCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M07 compound treatment 0.187 -0.00919 -0.28 0.165 -0.00755 -0.44 -0.5082 -0.9779 1989236 ChemDiv2_008367 Cc1cccc(Cc2c(C)nc(O)c(C#N)c2C)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M08 compound treatment 0.183 -0.0132 -0.41 0.178 0.00545 0.31 -0.0643 -0.1252 1989237 ChemDiv2_008368 Cc1ccc(CNC(=O)c2sc3ccc(cc3c2N)S(=O)(=O)N4CCCCC4)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M09 compound treatment 0.188 -0.00819 -0.25 0.168 -0.00455 -0.26 -0.364 -0.9998 1989238 ChemDiv2_008369 CCOc1ccc(NC(=O)c2ccc3SCCN(C)c3c2)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M10 compound treatment 0.187 -0.00919 -0.28 0.167 -0.00555 -0.32 -0.4265 -0.998 1989239 ChemDiv2_008370 CN(C(=O)CSc1ncccc1C(=O)Oc2ccccc2Cl)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M11 compound treatment 0.185 -0.0112 -0.34 0.172 -5.52E-4 -0.03 -0.2658 -0.7693 1200058 ChemDiv2_008371 CCCN(CCC)C(=O)c1c[nH]c2ccc(cc2c1=O)S(=O)(=O)N(CC)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M12 compound treatment 0.194 -0.00219 -0.07 0.169 -0.00355 -0.21 -0.1926 -0.8922 1989240 ChemDiv2_008372 CCOC(=O)c1cccnc1SCC(=O)O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M13 compound treatment 0.2 0.00381 0.12 0.17 -0.00255 -0.15 -0.0213 -0.1131 1989241 ChemDiv2_008373 Cc1c2CCCCc2nc3c(cnn13)C(=O)NCc4ccc(F)cc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M14 compound treatment 0.193 -0.00319 -0.1 0.178 0.00545 0.31 0.1532 0.4648 1989242 ChemDiv2_008374 CCOc1ccc(CCNC(=O)CN2C(=O)CSc3ccccc23)cc1OCC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M15 compound treatment 0.186 -0.0102 -0.31 0.171 -0.00155 -0.09 -0.2849 -0.8743 1989243 ChemDiv2_008375 CC1CCCC(C)N1CCCNC(=O)c2c(C)cc(=O)oc2C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M16 compound treatment 0.183 -0.0132 -0.41 0.171 -0.00155 -0.09 -0.3502 -0.843 1989244 ChemDiv2_008376 CC(N1C(=O)CCC1(C)C(=O)NC2CCCC(C)C2C)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M17 compound treatment 0.193 -0.00319 -0.1 0.169 -0.00355 -0.21 -0.2144 -0.9429 1989245 ChemDiv2_008377 C=CCN1C(=O)c2ccccc2Sc3ccc(cc13)C(=O)NCc4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M18 compound treatment 0.191 -0.00519 -0.16 0.166 -0.00655 -0.38 -0.3804 -0.9263 1989246 ChemDiv2_008378 COc1ccc(OC)c(CNC(=O)c2ccc3n(cnc3c2)C4CCCC4)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M19 compound treatment 0.183 -0.0132 -0.41 0.162 -0.0106 -0.61 -0.7177 -0.9804 1989247 ChemDiv2_008379 CCC(N1C(=O)C2(OCCCO2)c3ccccc13)C(=O)Nc4ccccc4CC 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M20 compound treatment 0.187 -0.00919 -0.28 0.168 -0.00455 -0.26 -0.3857 -0.9994 1989248 ChemDiv2_008380 CCC(C)N1C(CCC1=O)C(=O)N2CCN(CC2)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M21 compound treatment 0.178 -0.0182 -0.56 0.149 -0.0236 -1.36 -1.3574 -0.9229 1989249 ChemDiv2_008381 O=C(NCCCN1CCCCC1)c2cc(nc3ccccc23)c4ccncc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M22 compound treatment 0.186 -0.0102 -0.31 0.163 -0.00955 -0.55 -0.6117 -0.9641 1989250 ChemDiv2_008382 CC1CCCCC1NC(=O)Cn2nc(ccc2=O)c3ccccc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M23 mock treatment 0.188 -0.00819 -0.25 0.16 -0.0126 -0.72 -0.6907 -0.9 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 M24 mock treatment 0.201 0.00481 0.15 0.189 0.0164 0.95 0.7764 0.8075 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N01 compound treatment 0.167 -0.0292 -0.9 0.148 -0.0246 -1.42 -1.6375 -0.9757 1989251 ChemDiv2_008383 Clc1cccc(c1)N2CCN(CCNC(=O)Cn3nc(ccc3=O)c4ccccc4)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N02 compound treatment 0.194 -0.00219 -0.07 0.16 -0.0126 -0.72 -0.5602 -0.7694 1989252 ChemDiv2_008384 CCC1=Nc2cc(ccc2Sc3ccc(C)cc13)C(=O)NCc4cccnc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N03 compound treatment 0.189 -0.00719 -0.22 0.18 0.00745 0.43 0.1479 0.3058 1989253 ChemDiv2_008385 CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(CC1)C(=O)NC(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N04 compound treatment 0.184 -0.0122 -0.37 0.151 -0.0216 -1.24 -1.1453 -0.881 1989254 ChemDiv2_008386 O=C(NCCCN1CCCC1=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N05 compound treatment 0.189 -0.00719 -0.22 0.178 0.00545 0.31 0.0662 0.1722 1989255 ChemDiv2_008387 O=C(NC1CC1)C2CN(C3CCCCC3)C(=O)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N06 compound treatment 0.192 -0.00419 -0.13 0.167 -0.00555 -0.32 -0.3178 -0.9197 1989256 ChemDiv2_008388 CC1CN(CCN1C(=O)c2cccc(c2)N3CCCC3=O)c4cccc(C)c4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N07 compound treatment 0.193 -0.00319 -0.1 0.19 0.0174 1.01 0.6433 0.6353 1989257 ChemDiv2_008389 CN1CCN(CCCNC(=O)C2CCN(CC2)S(=O)(=O)N3CCC4(CC3)OCCO4)CC1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N08 compound treatment 0.185 -0.0112 -0.34 0.17 -0.00255 -0.15 -0.3475 -0.9284 1989258 ChemDiv2_008390 CCCC(=O)Nc1cc(ccc1S(=O)(=O)c2ccc(Cl)cc2)C(=O)NCc3cccs3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N09 compound treatment 0.194 -0.00219 -0.07 0.186 0.0134 0.78 0.5017 0.6435 1989259 ChemDiv2_008391 CCCC(=O)Nc1cc(ccc1S(=O)(=O)c2ccc(C)cc2)C(=O)NC3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N10 compound treatment 0.191 -0.00519 -0.16 0.164 -0.00855 -0.49 -0.4621 -0.8902 1989260 ChemDiv2_008392 Fc1cccc(CSCc2ccc(o2)C(=O)NCc3cccnc3)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N11 compound treatment 0.189 -0.00719 -0.22 0.177 0.00445 0.26 0.0254 0.0749 1989261 ChemDiv2_008393 Cc1ccc(CS(=O)(=O)Cc2ccc(o2)C(=O)NCc3ccccn3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N12 compound treatment 0.196 -1.87E-4 -0.01 0.169 -0.00355 -0.21 -0.1491 -0.7267 1989262 ChemDiv2_008394 O=C(CN1CCOc2ccccc12)N3CCC(Cc4ccccc4)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N13 compound treatment 0.203 0.00681 0.21 0.185 0.0124 0.72 0.6566 0.8767 1989263 ChemDiv2_008395 Cc1ccccc1CS(=O)(=O)Cc2ccc(o2)C(=O)NCc3cccnc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N14 compound treatment 0.171 -0.0252 -0.77 0.157 -0.0156 -0.9 -1.1829 -0.9973 1989264 ChemDiv2_008396 Clc1cccc(Cl)c1S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCN(Cc4ccccc4)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N15 compound treatment 0.185 -0.0112 -0.34 0.174 0.00145 0.08 -0.1841 -0.52 1989265 ChemDiv2_008397 CCC(C)NC(=O)C1CN(C2CCCCC2)C(=O)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N16 compound treatment 0.179 -0.0172 -0.53 0.172 -5.52E-4 -0.03 -0.3963 -0.7484 1989266 ChemDiv2_008398 Brc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)NCCCN3CCc4ccccc4C3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N17 compound treatment 0.189 -0.00719 -0.22 0.171 -0.00155 -0.09 -0.2197 -0.921 1989267 ChemDiv2_008399 CCS(=O)(=O)N1CCCC(C1)C(=O)NCCN(C)C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N18 compound treatment 0.193 -0.00319 -0.1 0.173 4.48E-4 0.03 -0.051 -0.5031 1989268 ChemDiv2_008400 CCC(CC)C(=O)c1c(O)c2ccccc2oc1=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N19 compound treatment 0.185 -0.0112 -0.34 0.163 -0.00955 -0.55 -0.6334 -0.9742 1989269 ChemDiv2_008401 Clc1ccccc1CN2C(CCC2=O)C(=O)NC3CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N20 compound treatment 0.172 -0.0242 -0.74 0.153 -0.0196 -1.13 -1.3245 -0.9795 1136172 ChemDiv2_008402 CN(CCC#N)S(=O)(=O)c1ccc2[nH]cc(C(=O)N(CC3CCCO3)Cc4ccco4)c(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N21 compound treatment 0.181 -0.0152 -0.47 0.15 -0.0226 -1.3 -1.2513 -0.9043 1989270 ChemDiv2_008403 Cc1nnc(Sc2cc(C(=O)NCCCN3CCOCC3)c4ccccc4n2)s1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N22 compound treatment 0.179 -0.0172 -0.53 0.157 -0.0156 -0.9 -1.0089 -0.968 1414727 ChemDiv2_008404 Cc1c(sc2ncn(C)c(=O)c12)C(=O)Oc3ccc(C)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N23 mock treatment 0.182 -0.0142 -0.44 0.156 -0.0166 -0.96 -0.9845 -0.9369 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 N24 mock treatment 0.192 -0.00419 -0.13 0.191 0.0184 1.07 0.6624 0.6172 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O01 compound treatment 0.21 0.0138 0.42 0.181 0.00845 0.49 0.6454 0.9976 1989271 ChemDiv2_008405 CC1CCN(CC1)S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCN(CC4)c5ccc(F)cc5)c(=O)c3c2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O02 compound treatment 0.145 -0.0512 -1.57 0.122 -0.0506 -2.92 -3.1778 -0.958 1989272 ChemDiv2_008406 CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCCN3CCCCC3)c(=O)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O03 compound treatment 0.187 -0.00919 -0.28 0.172 -5.52E-4 -0.03 -0.2223 -0.7819 1989273 ChemDiv2_008407 CCOC(=O)c1ccc2SCC(=O)N(CC=C)c2c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O04 compound treatment 0.195 -0.00119 -0.04 0.166 -0.00655 -0.38 -0.2934 -0.7718 1989274 ChemDiv2_008408 CCC(Sc1ncccc1C(=O)O)C(=O)N2CCOCC2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O05 compound treatment 0.193 -0.00319 -0.1 0.176 0.00345 0.2 0.0715 0.3222 1989275 ChemDiv2_008409 Cn1cc(CN2CCc3ccccc3C2)c4ccccc14 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O06 compound treatment 0.195 -0.00119 -0.04 0.173 4.48E-4 0.03 -0.0075 -0.1679 1989276 ChemDiv2_008410 Cc1c(oc2ccc(cc12)S(=O)(=O)N3CCOCC3)C(=O)N4CCCc5ccccc45 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O07 compound treatment 0.183 -0.0132 -0.41 0.176 0.00345 0.2 -0.146 -0.323 1989277 ChemDiv2_008411 Cc1cc(C)c(C#N)c(OCc2ccccc2Cl)n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O08 compound treatment 0.196 -1.87E-4 -0.01 0.175 0.00245 0.14 0.0959 0.6777 1989278 ChemDiv2_008412 Cn1cc(CCC(=O)NC2CC2)c3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O09 compound treatment 0.193 -0.00319 -0.1 0.181 0.00845 0.49 0.2757 0.554 1989279 ChemDiv2_008413 Cc1cc(C)c2c(=O)n(CC(=O)NC3CCCC3)sc2n1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O10 compound treatment 0.188 -0.00819 -0.25 0.185 0.0124 0.72 0.3304 0.4336 1989280 ChemDiv2_008414 CCC1CCCCN1C(=O)CSc2ncccc2C(=O)Oc3ccccc3Cl 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O11 compound treatment 0.193 -0.00319 -0.1 0.173 4.48E-4 0.03 -0.051 -0.5031 1989281 ChemDiv2_008415 O=C(NCC1CCCO1)c2ccc3nc(c4ccccc4)c(nc3c2)c5ccccc5 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O12 compound treatment 0.19 -0.00619 -0.19 0.171 -0.00155 -0.09 -0.1979 -0.941 1989282 ChemDiv2_008416 CC1CCN(CC1)S(=O)(=O)N2CCC(CC2)C(=O)NCC=C 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O13 compound treatment 0.189 -0.00719 -0.22 0.182 0.00945 0.55 0.2296 0.3899 1989283 ChemDiv2_008417 CC1CCCCC1NC(=O)c2cnn3c(C)c4CCCCc4nc23 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O14 compound treatment 0.19 -0.00619 -0.19 0.178 0.00545 0.31 0.088 0.2392 1989284 ChemDiv2_008418 Cc1ccc(CCNC(=O)CCCc2cn(C)c3ccccc23)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O15 compound treatment 0.198 0.00181 0.06 0.171 -0.00155 -0.09 -0.024 -0.227 1989285 ChemDiv2_008419 Cc1cc(=O)oc(C)c1C(=O)NCCCN2CCN(CC2)c3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O16 compound treatment 0.189 -0.00719 -0.22 0.18 0.00745 0.43 0.1479 0.3058 1989286 ChemDiv2_008420 CC(=O)Nc1cc(ccc1Sc2ccc(C)cc2)C(=O)N3CCN(CC3)c4ccccc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O17 compound treatment 0.197 8.13E-4 0.02 0.169 -0.00355 -0.21 -0.1274 -0.6164 1989287 ChemDiv2_008421 C=CCN1C(=O)c2ccccc2Sc3ccc(cc13)C(=O)N4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O18 compound treatment 0.191 -0.00519 -0.16 0.17 -0.00255 -0.15 -0.217 -0.9992 1989288 ChemDiv2_008422 O=C(NCc1cccs1)c2ccc3n(cnc3c2)C4CCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O19 compound treatment 0.19 -0.00619 -0.19 0.174 0.00145 0.08 -0.0754 -0.3628 1989289 ChemDiv2_008423 Cc1ccc(CN2C(=O)C3(OCCCO3)c4ccccc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O20 compound treatment 0.198 0.00181 0.06 0.179 0.00645 0.37 0.3028 0.804 1989290 ChemDiv2_008424 C=CCNC(=O)C1CN(C2CCCCCC2)C(=O)C1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O21 compound treatment 0.189 -0.00719 -0.22 0.168 -0.00455 -0.26 -0.3422 -0.9963 1989291 ChemDiv2_008425 O=C(NCc1ccccc1)c2cc(nc3ccccc23)c4ccncc4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O22 compound treatment 0.185 -0.0112 -0.34 0.173 4.48E-4 0.03 -0.225 -0.6521 1989292 ChemDiv2_008426 C=CCNC(=O)Cn1nc(ccc1=O)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O23 mock treatment 0.187 -0.00919 -0.28 0.168 -0.00455 -0.26 -0.3857 -0.9994 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 O24 mock treatment 0.214 0.0178 0.55 0.192 0.0194 1.12 1.1817 0.9455 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P01 compound treatment 0.24 0.0438 1.35 0.214 0.0414 2.39 2.6456 0.963 1989293 ChemDiv2_008427 O=C(Cn1nc(ccc1=O)c2ccccc2)N3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P02 compound treatment 0.21 0.0138 0.42 0.196 0.0234 1.35 1.2581 0.8863 1989294 ChemDiv2_008428 CN(Cc1ccco1)C(=O)C2CCC(=O)N2Cc3ccc(F)cc3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P03 compound treatment 0.214 0.0178 0.55 0.214 0.0414 2.39 2.0802 0.847 1989295 ChemDiv2_008429 O=C(NCCc1ccccc1)C2CCC(=O)N2C3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P04 compound treatment 0.208 0.0118 0.36 0.199 0.0264 1.53 1.3371 0.8515 1989296 ChemDiv2_008430 Cc1ccc(CN2C(=O)CN=C(c3ccccc3)c4ccccc24)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P05 compound treatment 0.205 0.00881 0.27 0.206 0.0334 1.93 1.5577 0.7985 1989297 ChemDiv2_008431 O=C(NC1CCCCC1)C2CCC(=O)N2C3CCCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P06 compound treatment 0.206 0.00981 0.3 0.22 0.0474 2.74 2.1513 0.7803 1989298 ChemDiv2_008432 O=C(NCCCN1CCCC1)c2cccc(c2)N3CCCC3=O 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P07 compound treatment 0.205 0.00881 0.27 0.21 0.0374 2.16 1.7211 0.7895 1989299 ChemDiv2_008433 Fc1ccc(CNC(=O)C2CCC(=O)N2C3CCCC3)cc1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P08 compound treatment 0.226 0.0298 0.92 0.22 0.0474 2.74 2.5862 0.8949 1989300 ChemDiv2_008434 CC1CCC(CC1)NC(=O)c2ccc(CS(=O)(=O)Cc3cccc(Cl)c3)o2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P09 compound treatment 0.22 0.0238 0.73 0.219 0.0464 2.68 2.4149 0.8684 1989301 ChemDiv2_008435 Cc1ccc(cc1)c2ccc(=O)n(CC(=O)NCc3ccccn3)n2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P10 compound treatment 0.214 0.0178 0.55 0.217 0.0444 2.57 2.2027 0.8391 1989302 ChemDiv2_008436 CC(C)NC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P11 compound treatment 0.217 0.0208 0.64 0.215 0.0424 2.45 2.1863 0.8628 1989303 ChemDiv2_008437 Cc1ccccc1CSCc2ccc(o2)C(=O)NC3CCCC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P12 compound treatment 0.197 8.13E-4 0.02 0.191 0.0184 1.07 0.7711 0.7235 1989304 ChemDiv2_008438 COc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCN(Cc4ccccc4)CC3 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P13 compound treatment 0.219 0.0228 0.7 0.213 0.0404 2.34 2.1481 0.8806 1989305 ChemDiv2_008439 O=C(C1CCC(=O)N1CCc2ccccc2)N3CCC4(CC3)OCCO4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P14 compound treatment 0.226 0.0298 0.92 0.205 0.0324 1.87 1.9736 0.9459 1989306 ChemDiv2_008440 CC(C)NC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P15 compound treatment 0.225 0.0288 0.89 0.208 0.0354 2.05 2.0744 0.9298 1989307 ChemDiv2_008441 CCN1CCN(CC1)C(=O)C2CN(CCc3ccc(C)cc3)C(=O)C2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P16 compound treatment 0.213 0.0168 0.52 0.197 0.0244 1.41 1.3641 0.9071 1989308 ChemDiv2_008442 O=C(CSCCc1ccccn1)Nc2nccs2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P17 compound treatment 0.226 0.0298 0.92 0.205 0.0324 1.87 1.9736 0.9459 1989309 ChemDiv2_008443 CCS(=O)(=O)N1CCCC(C1)C(=O)NC(C)c2ccccc2 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P18 compound treatment 0.22 0.0238 0.73 0.204 0.0314 1.82 1.8023 0.9202 1989310 ChemDiv2_008444 Oc1c(C(=O)CCC2CCCC2)c(=O)oc3ccccc13 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P19 compound treatment 0.235 0.0388 1.19 0.225 0.0524 3.03 2.9861 0.9171 1989311 ChemDiv2_008445 CNC(=O)c1cnn2c(O)c(Cc3ccccc3F)c(C)nc12 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P20 compound treatment 0.228 0.0318 0.98 0.23 0.0574 3.32 3.0381 0.8782 1375920 ChemDiv2_008446 COc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2c4ccc(C)c(Cl)c4)c(OC)c1 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P21 compound treatment 0.184 -0.0122 -0.37 0.199 0.0264 1.53 0.8152 0.5182 1989312 ChemDiv2_008447 CCN1CCN(CC1)C(=O)c2cc(Nc3ccccc3)nc4ccccc24 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P22 compound treatment 0.186 -0.0102 -0.31 0.205 0.0324 1.87 1.1037 0.5808 1331269 ChemDiv2_008448 CC1=C(C(C2=C(CCCC2=O)N1)c3ccsc3)C(=O)N4CCCCC4 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P23 mock treatment 0.218 0.0218 0.67 0.215 0.0424 2.45 2.208 0.8687 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.1392 P24 mock treatment 0.226 0.0298 0.92 0.211 0.0384 2.22 2.2186 0.9234 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A01 mock treatment 0.228 0.0218 0.67 0.216 0.035 2.02 1.906 0.8939 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A02 mock treatment 0.254 0.0478 1.47 0.186 0.00504 0.29 1.2462 0.8308 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A03 mock treatment 0.219 0.0128 0.4 0.187 0.00604 0.35 0.5259 0.9981 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A04 mock treatment 0.209 0.00285 0.09 0.192 0.011 0.64 0.5126 0.7967 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A05 mock treatment 0.21 0.00385 0.12 0.185 0.00404 0.23 0.2485 0.9505 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A06 mock treatment 0.214 0.00785 0.24 0.191 0.01 0.58 0.5805 0.9245 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A07 mock treatment 0.214 0.00785 0.24 0.198 0.017 0.98 0.8664 0.8552 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A08 mock treatment 0.217 0.0108 0.33 0.191 0.01 0.58 0.6458 0.9655 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A09 mock treatment 0.211 0.00485 0.15 0.183 0.00204 0.12 0.1886 0.9931 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A10 mock treatment 0.193 -0.0132 -0.4 0.18 -9.63E-4 -0.06 -0.3254 -0.7969 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A11 mock treatment 0.19 -0.0162 -0.5 0.183 0.00204 0.12 -0.2681 -0.5251 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A12 mock treatment 0.194 -0.0122 -0.37 0.191 0.01 0.58 0.1456 0.2111 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A13 mock treatment 0.183 -0.0232 -0.71 0.183 0.00204 0.12 -0.4203 -0.5824 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A14 mock treatment 0.202 -0.00415 -0.13 0.189 0.00804 0.46 0.2379 0.4941 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A15 mock treatment 0.201 -0.00515 -0.16 0.181 3.67E-5 0.0 -0.1106 -0.6976 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A16 mock treatment 0.216 0.00985 0.3 0.191 0.01 0.58 0.624 0.9541 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A17 mock treatment 0.188 -0.0182 -0.56 0.178 -0.00296 -0.17 -0.5158 -0.8833 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A18 mock treatment 0.196 -0.0102 -0.31 0.193 0.012 0.7 0.2708 0.3553 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A19 mock treatment 0.207 8.46E-4 0.03 0.184 0.00304 0.18 0.1424 0.8032 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A20 mock treatment 0.203 -0.00315 -0.1 0.184 0.00304 0.18 0.0554 0.2765 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A21 mock treatment 0.208 0.00185 0.06 0.188 0.00704 0.41 0.3275 0.7981 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A22 mock treatment 0.221 0.0148 0.46 0.183 0.00204 0.12 0.406 0.8612 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A23 mock treatment 0.221 0.0148 0.46 0.181 3.67E-5 0.0 0.3243 0.7104 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base A24 mock treatment 0.277 0.0708 2.18 0.222 0.041 2.37 3.2167 0.9991 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B01 mock treatment 0.245 0.0388 1.19 0.189 0.00804 0.46 1.173 0.9152 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B02 mock treatment 0.214 0.00785 0.24 0.189 0.00804 0.46 0.4989 0.9535 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B03 mock treatment 0.208 0.00185 0.06 0.191 0.01 0.58 0.4501 0.7726 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B04 mock treatment 0.206 -1.54E-4 0.0 0.185 0.00404 0.23 0.1615 0.6926 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B05 mock treatment 0.2 -0.00615 -0.19 0.187 0.00604 0.35 0.1127 0.2841 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B06 mock treatment 0.2 -0.00615 -0.19 0.194 0.013 0.75 0.3986 0.5134 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B07 mock treatment 0.196 -0.0102 -0.31 0.184 0.00304 0.18 -0.0968 -0.2702 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B08 mock treatment 0.211 0.00485 0.15 0.187 0.00604 0.35 0.3519 0.9281 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B09 mock treatment 0.199 -0.00715 -0.22 0.191 0.01 0.58 0.2543 0.4102 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B10 mock treatment 0.198 -0.00815 -0.25 0.187 0.00604 0.35 0.0692 0.1612 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B11 mock treatment 0.205 -0.00115 -0.04 0.182 0.00104 0.06 0.0172 0.2477 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B12 mock treatment 0.198 -0.00815 -0.25 0.184 0.00304 0.18 -0.0533 -0.1742 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B13 mock treatment 0.205 -0.00115 -0.04 0.187 0.00604 0.35 0.2215 0.6318 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B14 mock treatment 0.199 -0.00715 -0.22 0.188 0.00704 0.41 0.1318 0.2852 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B15 mock treatment 0.197 -0.00915 -0.28 0.183 0.00204 0.12 -0.1159 -0.3798 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B16 mock treatment 0.189 -0.0172 -0.53 0.185 0.00404 0.23 -0.2082 -0.3609 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B17 mock treatment 0.202 -0.00415 -0.13 0.182 0.00104 0.06 -0.048 -0.3402 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B18 mock treatment 0.193 -0.0132 -0.4 0.188 0.00704 0.41 0.0013 0.0023 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B19 mock treatment 0.196 -0.0102 -0.31 0.185 0.00404 0.23 -0.056 -0.1436 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B20 mock treatment 0.212 0.00585 0.18 0.182 0.00104 0.06 0.1695 0.8943 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B21 mock treatment 0.195 -0.0112 -0.34 0.182 0.00104 0.06 -0.2002 -0.575 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B22 mock treatment 0.202 -0.00415 -0.13 0.18 -9.63E-4 -0.06 -0.1297 -0.9306 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B23 mock treatment 0.201 -0.00515 -0.16 0.186 0.00504 0.29 0.0936 0.2826 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base B24 mock treatment 0.208 0.00185 0.06 0.191 0.01 0.58 0.4501 0.7726 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C01 mock treatment 0.135 -0.0712 -2.19 0.187 0.00604 0.35 -1.3008 -0.587 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C02 mock treatment 0.183 -0.0232 -0.71 0.173 -0.00796 -0.46 -0.8288 -0.9776 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C03 mock treatment 0.188 -0.0182 -0.56 0.172 -0.00896 -0.52 -0.7609 -0.9993 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C04 mock treatment 0.225 0.0188 0.58 0.171 -0.00996 -0.58 0.0029 0.0036 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C05 mock treatment 0.24 0.0338 1.04 0.173 -0.00796 -0.46 0.4108 0.361 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C06 mock treatment 0.212 0.00585 0.18 0.172 -0.00896 -0.52 -0.239 -0.436 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C07 mock treatment 0.23 0.0238 0.73 0.17 -0.011 -0.63 0.0708 0.0731 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C08 mock treatment 0.219 0.0128 0.4 0.174 -0.00696 -0.4 -0.005 -0.0089 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C09 mock treatment 0.222 0.0158 0.49 0.172 -0.00896 -0.52 -0.0215 -0.0302 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C10 mock treatment 0.195 -0.0112 -0.34 0.173 -0.00796 -0.46 -0.5678 -0.9896 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C11 mock treatment 0.189 -0.0172 -0.53 0.174 -0.00696 -0.4 -0.6574 -0.991 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C12 mock treatment 0.18 -0.0262 -0.8 0.174 -0.00696 -0.4 -0.8532 -0.9487 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C13 mock treatment 0.211 0.00485 0.15 0.174 -0.00696 -0.4 -0.179 -0.4174 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C14 mock treatment 0.199 -0.00715 -0.22 0.173 -0.00796 -0.46 -0.4808 -0.943 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C15 mock treatment 0.243 0.0368 1.13 0.167 -0.014 -0.81 0.231 0.1661 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C16 mock treatment 0.226 0.0198 0.61 0.174 -0.00696 -0.4 0.1472 0.2014 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C17 mock treatment 0.229 0.0228 0.7 0.175 -0.00596 -0.34 0.2533 0.3237 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C18 mock treatment 0.248 0.0418 1.29 0.171 -0.00996 -0.58 0.5031 0.3569 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C19 mock treatment 0.266 0.0598 1.84 0.177 -0.00396 -0.23 1.1396 0.6144 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C20 mock treatment 0.198 -0.00815 -0.25 0.17 -0.011 -0.63 -0.6251 -0.9178 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C21 mock treatment 0.19 -0.0162 -0.5 0.168 -0.013 -0.75 -0.8808 -0.9802 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C22 mock treatment 0.19 -0.0162 -0.5 0.176 -0.00496 -0.29 -0.554 -0.9659 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C23 mock treatment 0.189 -0.0172 -0.53 0.176 -0.00496 -0.29 -0.5758 -0.9589 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base C24 mock treatment 0.207 8.46E-4 0.03 0.181 3.67E-5 0.0 0.0199 0.7623 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D01 mock treatment 0.221 0.0148 0.46 0.188 0.00704 0.41 0.6102 0.9983 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D02 mock treatment 0.193 -0.0132 -0.4 0.181 3.67E-5 0.0 -0.2846 -0.7034 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D03 mock treatment 0.213 0.00685 0.21 0.179 -0.00196 -0.11 0.0687 0.2872 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D04 mock treatment 0.253 0.0468 1.44 0.178 -0.00296 -0.17 0.8977 0.6188 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D05 mock treatment 0.247 0.0408 1.26 0.178 -0.00296 -0.17 0.7672 0.6052 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D06 mock treatment 0.251 0.0448 1.38 0.178 -0.00296 -0.17 0.8542 0.6146 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D07 mock treatment 0.259 0.0528 1.63 0.177 -0.00396 -0.23 0.9874 0.6016 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D08 mock treatment 0.263 0.0568 1.75 0.179 -0.00196 -0.11 1.156 0.6599 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D09 mock treatment 0.247 0.0408 1.26 0.177 -0.00396 -0.23 0.7264 0.5689 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D10 mock treatment 0.259 0.0528 1.63 0.176 -0.00496 -0.29 0.9465 0.5735 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D11 mock treatment 0.231 0.0248 0.76 0.182 0.00104 0.06 0.5827 0.7602 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D12 mock treatment 0.256 0.0498 1.53 0.18 -9.63E-4 -0.06 1.0446 0.681 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D13 mock treatment 0.247 0.0408 1.26 0.174 -0.00696 -0.4 0.6039 0.4578 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D14 mock treatment 0.242 0.0358 1.1 0.176 -0.00496 -0.29 0.5768 0.5064 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D15 mock treatment 0.232 0.0258 0.79 0.177 -0.00396 -0.23 0.4002 0.4838 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D16 mock treatment 0.253 0.0468 1.44 0.178 -0.00296 -0.17 0.8977 0.6188 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D17 mock treatment 0.277 0.0708 2.18 0.176 -0.00496 -0.29 1.338 0.6088 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D18 mock treatment 0.294 0.0878 2.7 0.179 -0.00196 -0.11 1.8302 0.6768 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D19 mock treatment 0.272 0.0658 2.03 0.179 -0.00196 -0.11 1.3517 0.6665 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D20 mock treatment 0.252 0.0458 1.41 0.178 -0.00296 -0.17 0.876 0.6167 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D21 mock treatment 0.201 -0.00515 -0.16 0.174 -0.00696 -0.4 -0.3965 -0.9171 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D22 mock treatment 0.199 -0.00715 -0.22 0.178 -0.00296 -0.17 -0.2766 -0.9923 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D23 mock treatment 0.204 -0.00215 -0.07 0.173 -0.00796 -0.46 -0.3721 -0.8007 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base D24 mock treatment 0.202 -0.00415 -0.13 0.183 0.00204 0.12 -0.0072 -0.0412 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E01 mock treatment 0.209 0.00285 0.09 0.188 0.00704 0.41 0.3493 0.8401 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E02 mock treatment 0.189 -0.0172 -0.53 0.186 0.00504 0.29 -0.1673 -0.2778 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E03 mock treatment 0.232 0.0258 0.79 0.185 0.00404 0.23 0.7269 0.8775 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E04 mock treatment 0.256 0.0498 1.53 0.183 0.00204 0.12 1.1672 0.7591 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E05 mock treatment 0.295 0.0888 2.73 0.181 3.67E-5 0.0 1.9336 0.7077 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E06 mock treatment 0.297 0.0908 2.79 0.182 0.00104 0.06 2.0179 0.7221 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E07 mock treatment 0.261 0.0548 1.69 0.187 0.00604 0.35 1.4393 0.8356 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E08 mock treatment 0.229 0.0228 0.7 0.186 0.00504 0.29 0.7025 0.9238 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E09 mock treatment 0.245 0.0388 1.19 0.181 3.67E-5 0.0 0.8463 0.7084 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E10 mock treatment 0.244 0.0378 1.16 0.18 -9.63E-4 -0.06 0.7837 0.6725 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E11 mock treatment 0.243 0.0368 1.13 0.178 -0.00296 -0.17 0.6802 0.5936 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E12 mock treatment 0.259 0.0528 1.63 0.181 3.67E-5 0.0 1.1507 0.708 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E13 mock treatment 0.228 0.0218 0.67 0.182 0.00104 0.06 0.5174 0.7671 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E14 mock treatment 0.242 0.0358 1.1 0.176 -0.00496 -0.29 0.5768 0.5064 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E15 mock treatment 0.232 0.0258 0.79 0.183 0.00204 0.12 0.6452 0.803 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E16 mock treatment 0.26 0.0538 1.66 0.179 -0.00196 -0.11 1.0908 0.6571 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E17 mock treatment 0.27 0.0638 1.96 0.181 3.67E-5 0.0 1.3899 0.7079 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E18 mock treatment 0.302 0.0958 2.95 0.178 -0.00296 -0.17 1.9633 0.6649 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E19 mock treatment 0.307 0.101 3.1 0.18 -9.63E-4 -0.06 2.1537 0.6943 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E20 mock treatment 0.34 0.134 4.12 0.177 -0.00396 -0.23 2.7488 0.6668 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E21 mock treatment 0.199 -0.00715 -0.22 0.174 -0.00696 -0.4 -0.44 -0.9597 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E22 mock treatment 0.196 -0.0102 -0.31 0.184 0.00304 0.18 -0.0968 -0.2702 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E23 mock treatment 0.196 -0.0102 -0.31 0.178 -0.00296 -0.17 -0.3418 -0.9599 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base E24 mock treatment 0.21 0.00385 0.12 0.187 0.00604 0.35 0.3302 0.8968 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F01 mock treatment 0.212 0.00585 0.18 0.192 0.011 0.64 0.5779 0.8725 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F02 mock treatment 0.2 -0.00615 -0.19 0.182 0.00104 0.06 -0.0915 -0.4609 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F03 mock treatment 0.278 0.0718 2.21 0.183 0.00204 0.12 1.6456 0.7437 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F04 mock treatment 0.317 0.111 3.41 0.183 0.00204 0.12 2.4937 0.7311 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F05 mock treatment 0.342 0.136 4.18 0.183 0.00204 0.12 3.0374 0.7267 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F06 mock treatment 0.355 0.149 4.58 0.185 0.00404 0.23 3.4018 0.7422 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F07 mock treatment 0.363 0.157 4.82 0.181 3.67E-5 0.0 3.4124 0.7074 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F08 mock treatment 0.313 0.107 3.29 0.184 0.00304 0.18 2.4476 0.7438 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F09 mock treatment 0.283 0.0768 2.36 0.183 0.00204 0.12 1.7543 0.7414 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F10 mock treatment 0.284 0.0778 2.39 0.191 0.01 0.58 2.1028 0.8537 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F11 mock treatment 0.309 0.103 3.16 0.177 -0.00396 -0.23 2.0747 0.6542 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F12 mock treatment 0.281 0.0748 2.3 0.188 0.00704 0.41 1.915 0.8193 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F13 mock treatment 0.294 0.0878 2.7 0.184 0.00304 0.18 2.0344 0.7514 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F14 mock treatment 0.265 0.0588 1.81 0.183 0.00204 0.12 1.3629 0.7515 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F15 mock treatment 0.272 0.0658 2.03 0.18 -9.63E-4 -0.06 1.3926 0.6874 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F16 mock treatment 0.275 0.0688 2.12 0.186 0.00504 0.29 1.7029 0.7968 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F17 mock treatment 0.282 0.0758 2.33 0.178 -0.00296 -0.17 1.5284 0.6535 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F18 mock treatment 0.294 0.0878 2.7 0.184 0.00304 0.18 2.0344 0.7514 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F19 mock treatment 0.264 0.0578 1.78 0.184 0.00304 0.18 1.382 0.7731 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F20 mock treatment 0.303 0.0968 2.98 0.183 0.00204 0.12 2.1893 0.7345 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F21 mock treatment 0.199 -0.00715 -0.22 0.179 -0.00196 -0.11 -0.2358 -0.9525 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F22 mock treatment 0.18 -0.0262 -0.8 0.182 0.00104 0.06 -0.5264 -0.6527 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F23 mock treatment 0.192 -0.0142 -0.44 0.179 -0.00196 -0.11 -0.388 -0.8625 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base F24 mock treatment 0.21 0.00385 0.12 0.182 0.00104 0.06 0.126 0.9503 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G01 mock treatment 0.193 -0.0132 -0.4 0.182 0.00104 0.06 -0.2437 -0.5959 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G02 mock treatment 0.196 -0.0102 -0.31 0.176 -0.00496 -0.29 -0.4235 -0.9991 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G03 mock treatment 0.211 0.00485 0.15 0.175 -0.00596 -0.34 -0.1382 -0.3682 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G04 mock treatment 0.205 -0.00115 -0.04 0.175 -0.00596 -0.34 -0.2687 -0.7759 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G05 mock treatment 0.269 0.0628 1.93 0.179 -0.00196 -0.11 1.2865 0.6645 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G06 mock treatment 0.313 0.107 3.29 0.174 -0.00696 -0.4 2.0392 0.616 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G07 mock treatment 0.333 0.127 3.9 0.178 -0.00296 -0.17 2.6375 0.6754 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G08 mock treatment 0.302 0.0958 2.95 0.176 -0.00496 -0.29 1.8816 0.6353 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G09 mock treatment 0.268 0.0618 1.9 0.176 -0.00496 -0.29 1.1422 0.5938 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G10 mock treatment 0.229 0.0228 0.7 0.186 0.00504 0.29 0.7025 0.9238 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G11 mock treatment 0.264 0.0578 1.78 0.175 -0.00596 -0.34 1.0144 0.5598 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G12 mock treatment 0.28 0.0738 2.27 0.189 0.00804 0.46 1.9341 0.8344 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G13 mock treatment 0.281 0.0748 2.3 0.176 -0.00496 -0.29 1.4249 0.6143 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G14 mock treatment 0.232 0.0258 0.79 0.191 0.01 0.58 0.972 0.988 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G15 mock treatment 0.251 0.0448 1.38 0.175 -0.00596 -0.34 0.7317 0.5147 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G16 mock treatment 0.245 0.0388 1.19 0.174 -0.00696 -0.4 0.5604 0.4445 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G17 mock treatment 0.276 0.0698 2.15 0.174 -0.00696 -0.4 1.2345 0.5649 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G18 mock treatment 0.282 0.0758 2.33 0.176 -0.00496 -0.29 1.4467 0.6156 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G19 mock treatment 0.232 0.0258 0.79 0.177 -0.00396 -0.23 0.4002 0.4838 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G20 mock treatment 0.231 0.0248 0.76 0.171 -0.00996 -0.58 0.1334 0.1394 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G21 mock treatment 0.192 -0.0142 -0.44 0.174 -0.00696 -0.4 -0.5922 -0.9992 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G22 mock treatment 0.198 -0.00815 -0.25 0.181 3.67E-5 0.0 -0.1758 -0.7011 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G23 mock treatment 0.183 -0.0232 -0.71 0.169 -0.012 -0.69 -0.9921 -0.9999 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base G24 mock treatment 0.189 -0.0172 -0.53 0.177 -0.00396 -0.23 -0.5349 -0.9301 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H01 mock treatment 0.2 -0.00615 -0.19 0.188 0.00704 0.41 0.1536 0.3425 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H02 mock treatment 0.195 -0.0112 -0.34 0.182 0.00104 0.06 -0.2002 -0.575 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H03 mock treatment 0.213 0.00685 0.21 0.177 -0.00396 -0.23 -0.013 -0.0418 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H04 mock treatment 0.28 0.0738 2.27 0.183 0.00204 0.12 1.6891 0.7427 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H05 mock treatment 0.31 0.104 3.19 0.18 -9.63E-4 -0.06 2.219 0.6947 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H06 mock treatment 0.299 0.0928 2.86 0.178 -0.00296 -0.17 1.8981 0.6635 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H07 mock treatment 0.33 0.124 3.81 0.18 -9.63E-4 -0.06 2.6539 0.6967 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H08 mock treatment 0.327 0.121 3.72 0.178 -0.00296 -0.17 2.507 0.6738 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H09 mock treatment 0.235 0.0288 0.89 0.174 -0.00696 -0.4 0.3429 0.352 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H10 mock treatment 0.253 0.0468 1.44 0.181 3.67E-5 0.0 1.0202 0.7081 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H11 mock treatment 0.286 0.0798 2.46 0.175 -0.00596 -0.34 1.4928 0.602 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H12 mock treatment 0.291 0.0848 2.61 0.183 0.00204 0.12 1.9283 0.7382 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H13 mock treatment 0.292 0.0858 2.64 0.178 -0.00296 -0.17 1.7458 0.6599 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H14 mock treatment 0.314 0.108 3.32 0.181 3.67E-5 0.0 2.3468 0.7076 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H15 mock treatment 0.297 0.0908 2.79 0.173 -0.00796 -0.46 1.6504 0.5829 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H16 mock treatment 0.297 0.0908 2.79 0.188 0.00704 0.41 2.263 0.8015 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H17 mock treatment 0.302 0.0958 2.95 0.173 -0.00796 -0.46 1.7591 0.5896 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H18 mock treatment 0.289 0.0828 2.55 0.18 -9.63E-4 -0.06 1.7623 0.6915 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H19 mock treatment 0.252 0.0458 1.41 0.17 -0.011 -0.63 0.5492 0.3553 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H20 mock treatment 0.24 0.0338 1.04 0.183 0.00204 0.12 0.8192 0.782 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H21 mock treatment 0.201 -0.00515 -0.16 0.174 -0.00696 -0.4 -0.3965 -0.9171 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H22 mock treatment 0.192 -0.0142 -0.44 0.176 -0.00496 -0.29 -0.5105 -0.9795 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H23 mock treatment 0.192 -0.0142 -0.44 0.188 0.00704 0.41 -0.0204 -0.0343 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base H24 mock treatment 0.193 -0.0132 -0.4 0.189 0.00804 0.46 0.0422 0.0685 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I01 mock treatment 0.188 -0.0182 -0.56 0.182 0.00104 0.06 -0.3525 -0.6277 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I02 mock treatment 0.19 -0.0162 -0.5 0.178 -0.00296 -0.17 -0.4723 -0.8989 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I03 mock treatment 0.177 -0.0292 -0.9 0.18 -9.63E-4 -0.06 -0.6734 -0.7495 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I04 mock treatment 0.18 -0.0262 -0.8 0.175 -0.00596 -0.34 -0.8123 -0.9284 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I05 mock treatment 0.255 0.0488 1.5 0.181 3.67E-5 0.0 1.0637 0.7081 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I06 mock treatment 0.238 0.0318 0.98 0.179 -0.00196 -0.11 0.6124 0.6211 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I07 mock treatment 0.255 0.0488 1.5 0.182 0.00104 0.06 1.1046 0.7347 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I08 mock treatment 0.256 0.0498 1.53 0.183 0.00204 0.12 1.1672 0.7591 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I09 mock treatment 0.233 0.0268 0.83 0.182 0.00104 0.06 0.6261 0.7564 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I10 mock treatment 0.232 0.0258 0.79 0.182 0.00104 0.06 0.6044 0.7582 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I11 mock treatment 0.256 0.0498 1.53 0.18 -9.63E-4 -0.06 1.0446 0.681 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I12 mock treatment 0.255 0.0488 1.5 0.183 0.00204 0.12 1.1454 0.7602 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I13 mock treatment 0.266 0.0598 1.84 0.179 -0.00196 -0.11 1.2213 0.6623 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I14 mock treatment 0.23 0.0238 0.73 0.181 3.67E-5 0.0 0.5201 0.7092 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I15 mock treatment 0.259 0.0528 1.63 0.174 -0.00696 -0.4 0.8648 0.5165 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I16 mock treatment 0.26 0.0538 1.66 0.183 0.00204 0.12 1.2542 0.7554 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I17 mock treatment 0.284 0.0778 2.39 0.185 0.00404 0.23 1.8578 0.7723 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I18 mock treatment 0.282 0.0758 2.33 0.18 -9.63E-4 -0.06 1.6101 0.69 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I19 mock treatment 0.269 0.0628 1.93 0.18 -9.63E-4 -0.06 1.3273 0.6865 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I20 mock treatment 0.176 -0.0302 -0.93 0.179 -0.00196 -0.11 -0.7359 -0.7877 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I21 mock treatment 0.188 -0.0182 -0.56 0.179 -0.00196 -0.11 -0.475 -0.8337 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I22 mock treatment 0.196 -0.0102 -0.31 0.179 -0.00196 -0.11 -0.301 -0.906 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I23 mock treatment 0.185 -0.0212 -0.65 0.177 -0.00396 -0.23 -0.6219 -0.9017 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base I24 mock treatment 0.191 -0.0152 -0.47 0.18 -9.63E-4 -0.06 -0.3689 -0.7859 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J01 mock treatment 0.191 -0.0152 -0.47 0.192 0.011 0.64 0.1212 0.1535 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J02 mock treatment 0.192 -0.0142 -0.44 0.178 -0.00296 -0.17 -0.4288 -0.9168 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J03 mock treatment 0.19 -0.0162 -0.5 0.176 -0.00496 -0.29 -0.554 -0.9659 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J04 mock treatment 0.193 -0.0132 -0.4 0.176 -0.00496 -0.29 -0.4888 -0.9858 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J05 mock treatment 0.191 -0.0152 -0.47 0.179 -0.00196 -0.11 -0.4097 -0.8542 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J06 mock treatment 0.254 0.0478 1.47 0.18 -9.63E-4 -0.06 1.0011 0.6799 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J07 mock treatment 0.284 0.0778 2.39 0.177 -0.00396 -0.23 1.531 0.6366 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J08 mock treatment 0.293 0.0868 2.67 0.184 0.00304 0.18 2.0126 0.7519 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J09 mock treatment 0.234 0.0278 0.86 0.179 -0.00196 -0.11 0.5254 0.6082 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J10 mock treatment 0.251 0.0448 1.38 0.174 -0.00696 -0.4 0.6909 0.4809 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J11 mock treatment 0.273 0.0668 2.06 0.175 -0.00596 -0.34 1.2101 0.5805 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J12 mock treatment 0.272 0.0658 2.03 0.177 -0.00396 -0.23 1.2701 0.6232 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J13 mock treatment 0.262 0.0558 1.72 0.165 -0.016 -0.92 0.5625 0.2886 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J14 mock treatment 0.276 0.0698 2.15 0.178 -0.00296 -0.17 1.3979 0.6487 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J15 mock treatment 0.235 0.0288 0.89 0.18 -9.63E-4 -0.06 0.588 0.6615 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J16 mock treatment 0.28 0.0738 2.27 0.177 -0.00396 -0.23 1.444 0.6326 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J17 mock treatment 0.295 0.0888 2.73 0.175 -0.00596 -0.34 1.6886 0.6131 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J18 mock treatment 0.274 0.0678 2.09 0.176 -0.00496 -0.29 1.2727 0.6043 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J19 mock treatment 0.225 0.0188 0.58 0.179 -0.00196 -0.11 0.3296 0.5582 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J20 mock treatment 0.206 -1.54E-4 0.0 0.175 -0.00596 -0.34 -0.2469 -0.7168 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J21 mock treatment 0.181 -0.0252 -0.77 0.178 -0.00296 -0.17 -0.6681 -0.8432 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J22 mock treatment 0.174 -0.0322 -0.99 0.173 -0.00796 -0.46 -1.0245 -0.9394 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J23 mock treatment 0.19 -0.0162 -0.5 0.176 -0.00496 -0.29 -0.554 -0.9659 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base J24 mock treatment 0.191 -0.0152 -0.47 0.186 0.00504 0.29 -0.1238 -0.2254 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K01 mock treatment 0.196 -0.0102 -0.31 0.185 0.00404 0.23 -0.056 -0.1436 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K02 mock treatment 0.191 -0.0152 -0.47 0.183 0.00204 0.12 -0.2464 -0.5125 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K03 mock treatment 0.18 -0.0262 -0.8 0.176 -0.00496 -0.29 -0.7715 -0.9035 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K04 mock treatment 0.194 -0.0122 -0.37 0.182 0.00104 0.06 -0.222 -0.5864 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K05 mock treatment 0.191 -0.0152 -0.47 0.176 -0.00496 -0.29 -0.5323 -0.9728 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K06 mock treatment 0.187 -0.0192 -0.59 0.18 -9.63E-4 -0.06 -0.4559 -0.7705 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K07 mock treatment 0.238 0.0318 0.98 0.177 -0.00396 -0.23 0.5307 0.5276 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K08 mock treatment 0.203 -0.00315 -0.1 0.176 -0.00496 -0.29 -0.2713 -0.8965 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K09 mock treatment 0.2 -0.00615 -0.19 0.181 3.67E-5 0.0 -0.1323 -0.6991 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K10 mock treatment 0.181 -0.0252 -0.77 0.182 0.00104 0.06 -0.5047 -0.6504 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K11 mock treatment 0.199 -0.00715 -0.22 0.177 -0.00396 -0.23 -0.3175 -0.9998 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K12 mock treatment 0.186 -0.0202 -0.62 0.184 0.00304 0.18 -0.3143 -0.4879 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K13 mock treatment 0.233 0.0268 0.83 0.175 -0.00596 -0.34 0.3403 0.3803 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K14 mock treatment 0.191 -0.0152 -0.47 0.177 -0.00396 -0.23 -0.4914 -0.9464 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K15 mock treatment 0.218 0.0118 0.36 0.182 0.00104 0.06 0.2999 0.8124 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K16 mock treatment 0.231 0.0248 0.76 0.184 0.00304 0.18 0.6643 0.8474 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K17 mock treatment 0.242 0.0358 1.1 0.175 -0.00596 -0.34 0.536 0.4641 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K18 mock treatment 0.217 0.0108 0.33 0.176 -0.00496 -0.29 0.0331 0.0754 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K19 mock treatment 0.181 -0.0252 -0.77 0.172 -0.00896 -0.52 -0.9131 -0.9809 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K20 mock treatment 0.192 -0.0142 -0.44 0.178 -0.00296 -0.17 -0.4288 -0.9168 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K21 mock treatment 0.191 -0.0152 -0.47 0.177 -0.00396 -0.23 -0.4914 -0.9464 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K22 mock treatment 0.193 -0.0132 -0.4 0.17 -0.011 -0.63 -0.7338 -0.9766 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K23 mock treatment 0.187 -0.0192 -0.59 0.184 0.00304 0.18 -0.2925 -0.4759 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base K24 mock treatment 0.189 -0.0172 -0.53 0.191 0.01 0.58 0.0369 0.047 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L01 mock treatment 0.223 0.0168 0.52 0.179 -0.00196 -0.11 0.2862 0.5396 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L02 mock treatment 0.201 -0.00515 -0.16 0.185 0.00404 0.23 0.0528 0.1872 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L03 mock treatment 0.184 -0.0222 -0.68 0.187 0.00604 0.35 -0.2352 -0.3073 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L04 mock treatment 0.187 -0.0192 -0.59 0.181 3.67E-5 0.0 -0.415 -0.7046 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L05 mock treatment 0.197 -0.00915 -0.28 0.185 0.00404 0.23 -0.0342 -0.0936 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L06 mock treatment 0.191 -0.0152 -0.47 0.177 -0.00396 -0.23 -0.4914 -0.9464 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L07 mock treatment 0.223 0.0168 0.52 0.185 0.00404 0.23 0.5312 0.935 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L08 mock treatment 0.222 0.0158 0.49 0.183 0.00204 0.12 0.4278 0.8533 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L09 mock treatment 0.194 -0.0122 -0.37 0.182 0.00104 0.06 -0.222 -0.5864 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L10 mock treatment 0.188 -0.0182 -0.56 0.181 3.67E-5 0.0 -0.3933 -0.7044 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L11 mock treatment 0.206 -1.54E-4 0.0 0.183 0.00204 0.12 0.0798 0.678 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L12 mock treatment 0.196 -0.0102 -0.31 0.185 0.00404 0.23 -0.056 -0.1436 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L13 mock treatment 0.201 -0.00515 -0.16 0.194 0.013 0.75 0.4204 0.5463 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L14 mock treatment 0.207 8.46E-4 0.03 0.18 -9.63E-4 -0.06 -0.021 -0.3411 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L15 mock treatment 0.192 -0.0142 -0.44 0.191 0.01 0.58 0.1021 0.1409 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L16 mock treatment 0.263 0.0568 1.75 0.177 -0.00396 -0.23 1.0743 0.6093 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L17 mock treatment 0.235 0.0288 0.89 0.184 0.00304 0.18 0.7513 0.8308 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L18 mock treatment 0.181 -0.0252 -0.77 0.183 0.00204 0.12 -0.4638 -0.5928 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L19 mock treatment 0.183 -0.0232 -0.71 0.182 0.00104 0.06 -0.4612 -0.6454 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L20 mock treatment 0.19 -0.0162 -0.5 0.185 0.00404 0.23 -0.1864 -0.3397 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L21 mock treatment 0.194 -0.0122 -0.37 0.178 -0.00296 -0.17 -0.3853 -0.9373 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L22 mock treatment 0.179 -0.0272 -0.84 0.181 3.67E-5 0.0 -0.589 -0.7053 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L23 mock treatment 0.195 -0.0112 -0.34 0.181 3.67E-5 0.0 -0.2411 -0.7027 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base L24 mock treatment 0.199 -0.00715 -0.22 0.2 0.019 1.1 0.6219 0.5546 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M01 mock treatment 0.206 -1.54E-4 0.0 0.186 0.00504 0.29 0.2024 0.6955 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M02 mock treatment 0.187 -0.0192 -0.59 0.179 -0.00196 -0.11 -0.4967 -0.828 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M03 mock treatment 0.188 -0.0182 -0.56 0.181 3.67E-5 0.0 -0.3933 -0.7044 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M04 mock treatment 0.194 -0.0122 -0.37 0.186 0.00504 0.29 -0.0586 -0.1237 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M05 mock treatment 0.192 -0.0142 -0.44 0.182 0.00104 0.06 -0.2655 -0.6041 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M06 mock treatment 0.198 -0.00815 -0.25 0.186 0.00504 0.29 0.0284 0.0739 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M07 mock treatment 0.2 -0.00615 -0.19 0.184 0.00304 0.18 -0.0098 -0.038 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M08 mock treatment 0.189 -0.0172 -0.53 0.183 0.00204 0.12 -0.2899 -0.5363 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M09 mock treatment 0.194 -0.0122 -0.37 0.182 0.00104 0.06 -0.222 -0.5864 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M10 mock treatment 0.177 -0.0292 -0.9 0.178 -0.00296 -0.17 -0.755 -0.8272 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M11 mock treatment 0.182 -0.0242 -0.74 0.183 0.00204 0.12 -0.4421 -0.5878 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M12 mock treatment 0.181 -0.0252 -0.77 0.187 0.00604 0.35 -0.3005 -0.3541 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M13 mock treatment 0.186 -0.0202 -0.62 0.178 -0.00296 -0.17 -0.5593 -0.8698 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M14 mock treatment 0.192 -0.0142 -0.44 0.179 -0.00196 -0.11 -0.388 -0.8625 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M15 mock treatment 0.185 -0.0212 -0.65 0.182 0.00104 0.06 -0.4177 -0.6393 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M16 mock treatment 0.198 -0.00815 -0.25 0.176 -0.00496 -0.29 -0.38 -0.9978 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M17 mock treatment 0.188 -0.0182 -0.56 0.177 -0.00396 -0.23 -0.5567 -0.9225 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M18 mock treatment 0.189 -0.0172 -0.53 0.183 0.00204 0.12 -0.2899 -0.5363 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M19 mock treatment 0.191 -0.0152 -0.47 0.185 0.00404 0.23 -0.1647 -0.316 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M20 mock treatment 0.192 -0.0142 -0.44 0.174 -0.00696 -0.4 -0.5922 -0.9992 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M21 mock treatment 0.183 -0.0232 -0.71 0.179 -0.00196 -0.11 -0.5837 -0.8095 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M22 mock treatment 0.19 -0.0162 -0.5 0.18 -9.63E-4 -0.06 -0.3906 -0.7814 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M23 mock treatment 0.192 -0.0142 -0.44 0.185 0.00404 0.23 -0.1429 -0.2895 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base M24 mock treatment 0.201 -0.00515 -0.16 0.182 0.00104 0.06 -0.0697 -0.4116 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N01 mock treatment 0.206 -1.54E-4 0.0 0.184 0.00304 0.18 0.1207 0.6877 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N02 mock treatment 0.194 -0.0122 -0.37 0.185 0.00404 0.23 -0.0994 -0.2257 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N03 mock treatment 0.18 -0.0262 -0.8 0.188 0.00704 0.41 -0.2814 -0.3122 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N04 mock treatment 0.19 -0.0162 -0.5 0.182 0.00104 0.06 -0.309 -0.6174 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N05 mock treatment 0.198 -0.00815 -0.25 0.181 3.67E-5 0.0 -0.1758 -0.7011 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N06 mock treatment 0.195 -0.0112 -0.34 0.185 0.00404 0.23 -0.0777 -0.1873 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N07 mock treatment 0.196 -0.0102 -0.31 0.182 0.00104 0.06 -0.1785 -0.5613 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N08 mock treatment 0.19 -0.0162 -0.5 0.178 -0.00296 -0.17 -0.4723 -0.8989 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N09 mock treatment 0.194 -0.0122 -0.37 0.179 -0.00196 -0.11 -0.3445 -0.8819 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N10 mock treatment 0.193 -0.0132 -0.4 0.185 0.00404 0.23 -0.1212 -0.2596 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N11 mock treatment 0.178 -0.0282 -0.87 0.182 0.00104 0.06 -0.5699 -0.6566 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N12 mock treatment 0.184 -0.0222 -0.68 0.19 0.00904 0.52 -0.1127 -0.1313 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N13 mock treatment 0.191 -0.0152 -0.47 0.191 0.01 0.58 0.0804 0.108 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N14 mock treatment 0.171 -0.0352 -1.08 0.187 0.00604 0.35 -0.5179 -0.4559 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N15 mock treatment 0.201 -0.00515 -0.16 0.176 -0.00496 -0.29 -0.3148 -0.961 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N16 mock treatment 0.195 -0.0112 -0.34 0.189 0.00804 0.46 0.0857 0.1484 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N17 mock treatment 0.191 -0.0152 -0.47 0.179 -0.00196 -0.11 -0.4097 -0.8542 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N18 mock treatment 0.191 -0.0152 -0.47 0.181 3.67E-5 0.0 -0.3281 -0.7039 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N19 mock treatment 0.188 -0.0182 -0.56 0.185 0.00404 0.23 -0.2299 -0.38 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N20 mock treatment 0.192 -0.0142 -0.44 0.18 -9.63E-4 -0.06 -0.3472 -0.791 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N21 mock treatment 0.193 -0.0132 -0.4 0.185 0.00404 0.23 -0.1212 -0.2596 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N22 mock treatment 0.187 -0.0192 -0.59 0.179 -0.00196 -0.11 -0.4967 -0.828 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N23 mock treatment 0.189 -0.0172 -0.53 0.175 -0.00596 -0.34 -0.6166 -0.9786 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base N24 mock treatment 0.2 -0.00615 -0.19 0.192 0.011 0.64 0.3169 0.4766 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O01 mock treatment 0.196 -0.0102 -0.31 0.177 -0.00396 -0.23 -0.3827 -0.9883 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O02 mock treatment 0.199 -0.00715 -0.22 0.189 0.00804 0.46 0.1727 0.3361 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O03 mock treatment 0.105 -0.101 -3.11 0.182 0.00104 0.06 -2.1574 -0.6934 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O04 mock treatment 0.2 -0.00615 -0.19 0.187 0.00604 0.35 0.1127 0.2841 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O05 mock treatment 0.184 -0.0222 -0.68 0.183 0.00204 0.12 -0.3986 -0.5765 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O06 mock treatment 0.192 -0.0142 -0.44 0.18 -9.63E-4 -0.06 -0.3472 -0.791 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O07 mock treatment 0.191 -0.0152 -0.47 0.175 -0.00596 -0.34 -0.5731 -0.9889 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O08 mock treatment 0.182 -0.0242 -0.74 0.17 -0.011 -0.63 -0.973 -0.9968 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O09 mock treatment 0.189 -0.0172 -0.53 0.178 -0.00296 -0.17 -0.4941 -0.8908 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O10 mock treatment 0.196 -0.0102 -0.31 0.18 -9.63E-4 -0.06 -0.2602 -0.8202 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O11 mock treatment 0.187 -0.0192 -0.59 0.179 -0.00196 -0.11 -0.4967 -0.828 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O12 mock treatment 0.182 -0.0242 -0.74 0.176 -0.00496 -0.29 -0.728 -0.9143 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O13 mock treatment 0.188 -0.0182 -0.56 0.179 -0.00196 -0.11 -0.475 -0.8337 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O14 mock treatment 0.191 -0.0152 -0.47 0.19 0.00904 0.52 0.0395 0.0565 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O15 mock treatment 0.185 -0.0212 -0.65 0.181 3.67E-5 0.0 -0.4585 -0.7048 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O16 mock treatment 0.191 -0.0152 -0.47 0.177 -0.00396 -0.23 -0.4914 -0.9464 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O17 mock treatment 0.177 -0.0292 -0.9 0.188 0.00704 0.41 -0.3466 -0.3521 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O18 mock treatment 0.19 -0.0162 -0.5 0.182 0.00104 0.06 -0.309 -0.6174 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O19 mock treatment 0.187 -0.0192 -0.59 0.183 0.00204 0.12 -0.3334 -0.5549 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O20 mock treatment 0.185 -0.0212 -0.65 0.178 -0.00296 -0.17 -0.5811 -0.8637 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O21 mock treatment 0.19 -0.0162 -0.5 0.182 0.00104 0.06 -0.309 -0.6174 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O22 mock treatment 0.19 -0.0162 -0.5 0.194 0.013 0.75 0.1811 0.2008 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O23 mock treatment 0.188 -0.0182 -0.56 0.184 0.00304 0.18 -0.2708 -0.4627 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base O24 mock treatment 0.152 -0.0542 -1.67 0.181 3.67E-5 0.0 -1.1762 -0.7062 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P01 mock treatment 0.213 0.00685 0.21 0.197 0.016 0.93 0.8038 0.8462 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P02 mock treatment 0.199 -0.00715 -0.22 0.19 0.00904 0.52 0.2135 0.3769 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P03 mock treatment 0.191 -0.0152 -0.47 0.184 0.00304 0.18 -0.2055 -0.4127 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P04 mock treatment 0.192 -0.0142 -0.44 0.176 -0.00496 -0.29 -0.5105 -0.9795 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P05 mock treatment 0.191 -0.0152 -0.47 0.188 0.00704 0.41 -0.0422 -0.0682 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P06 mock treatment 0.194 -0.0122 -0.37 0.185 0.00404 0.23 -0.0994 -0.2257 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P07 mock treatment 0.191 -0.0152 -0.47 0.183 0.00204 0.12 -0.2464 -0.5125 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P08 mock treatment 0.189 -0.0172 -0.53 0.186 0.00504 0.29 -0.1673 -0.2778 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P09 mock treatment 0.194 -0.0122 -0.37 0.188 0.00704 0.41 0.0231 0.0418 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P10 mock treatment 0.187 -0.0192 -0.59 0.183 0.00204 0.12 -0.3334 -0.5549 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P11 mock treatment 0.185 -0.0212 -0.65 0.177 -0.00396 -0.23 -0.6219 -0.9017 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P12 mock treatment 0.193 -0.0132 -0.4 0.178 -0.00296 -0.17 -0.4071 -0.9267 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P13 mock treatment 0.189 -0.0172 -0.53 0.183 0.00204 0.12 -0.2899 -0.5363 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P14 mock treatment 0.186 -0.0202 -0.62 0.187 0.00604 0.35 -0.1917 -0.2696 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P15 mock treatment 0.196 -0.0102 -0.31 0.178 -0.00296 -0.17 -0.3418 -0.9599 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P16 mock treatment 0.191 -0.0152 -0.47 0.178 -0.00296 -0.17 -0.4506 -0.9075 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P17 mock treatment 0.188 -0.0182 -0.56 0.327 0.146 8.44 5.5697 0.6589 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P18 mock treatment 0.193 -0.0132 -0.4 0.178 -0.00296 -0.17 -0.4071 -0.9267 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P19 mock treatment 0.19 -0.0162 -0.5 0.178 -0.00296 -0.17 -0.4723 -0.8989 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P20 mock treatment 0.186 -0.0202 -0.62 0.174 -0.00696 -0.4 -0.7227 -0.9781 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P21 mock treatment 0.186 -0.0202 -0.62 0.18 -9.63E-4 -0.06 -0.4776 -0.7675 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P22 mock treatment 0.184 -0.0222 -0.68 0.179 -0.00196 -0.11 -0.562 -0.8136 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P23 mock treatment 0.185 -0.0212 -0.65 0.176 -0.00496 -0.29 -0.6627 -0.9322 1051.0037 Calc(E1-E2)(1051.0037) HemeDetoxification 1051.0037.Base P24 mock treatment 0.173 -0.0332 -1.02 0.195 0.014 0.81 -0.1477 -0.1134